diff --git a/.gitattributes b/.gitattributes
index a6344aac8c09253b3b630fb776ae94478aa0275b..e92cf9b594e8e4608b60733d93926bdec544b5c1 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -1,35 +1 @@
-*.7z filter=lfs diff=lfs merge=lfs -text
-*.arrow filter=lfs diff=lfs merge=lfs -text
-*.bin filter=lfs diff=lfs merge=lfs -text
-*.bz2 filter=lfs diff=lfs merge=lfs -text
-*.ckpt filter=lfs diff=lfs merge=lfs -text
-*.ftz filter=lfs diff=lfs merge=lfs -text
-*.gz filter=lfs diff=lfs merge=lfs -text
-*.h5 filter=lfs diff=lfs merge=lfs -text
-*.joblib filter=lfs diff=lfs merge=lfs -text
-*.lfs.* filter=lfs diff=lfs merge=lfs -text
-*.mlmodel filter=lfs diff=lfs merge=lfs -text
-*.model filter=lfs diff=lfs merge=lfs -text
-*.msgpack filter=lfs diff=lfs merge=lfs -text
-*.npy filter=lfs diff=lfs merge=lfs -text
-*.npz filter=lfs diff=lfs merge=lfs -text
-*.onnx filter=lfs diff=lfs merge=lfs -text
-*.ot filter=lfs diff=lfs merge=lfs -text
-*.parquet filter=lfs diff=lfs merge=lfs -text
-*.pb filter=lfs diff=lfs merge=lfs -text
-*.pickle filter=lfs diff=lfs merge=lfs -text
-*.pkl filter=lfs diff=lfs merge=lfs -text
 *.pt filter=lfs diff=lfs merge=lfs -text
-*.pth filter=lfs diff=lfs merge=lfs -text
-*.rar filter=lfs diff=lfs merge=lfs -text
-*.safetensors filter=lfs diff=lfs merge=lfs -text
-saved_model/**/* filter=lfs diff=lfs merge=lfs -text
-*.tar.* filter=lfs diff=lfs merge=lfs -text
-*.tar filter=lfs diff=lfs merge=lfs -text
-*.tflite filter=lfs diff=lfs merge=lfs -text
-*.tgz filter=lfs diff=lfs merge=lfs -text
-*.wasm filter=lfs diff=lfs merge=lfs -text
-*.xz filter=lfs diff=lfs merge=lfs -text
-*.zip filter=lfs diff=lfs merge=lfs -text
-*.zst filter=lfs diff=lfs merge=lfs -text
-*tfevents* filter=lfs diff=lfs merge=lfs -text
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..61f1a76a969f32543910fefdf93db8dfc712bdbe
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,212 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[codz]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py.cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# UV
+#   Similar to Pipfile.lock, it is generally recommended to include uv.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#uv.lock
+
+# poetry
+#   Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+#poetry.toml
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#   pdm recommends including project-wide configuration in pdm.toml, but excluding .pdm-python.
+#   https://pdm-project.org/en/latest/usage/project/#working-with-version-control
+#pdm.lock
+#pdm.toml
+.pdm-python
+.pdm-build/
+
+# pixi
+#   Similar to Pipfile.lock, it is generally recommended to include pixi.lock in version control.
+#pixi.lock
+#   Pixi creates a virtual environment in the .pixi directory, just like venv module creates one
+#   in the .venv directory. It is recommended not to include this directory in version control.
+.pixi
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.envrc
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+#  JetBrains specific template is maintained in a separate JetBrains.gitignore that can
+#  be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+#  and can be added to the global gitignore or merged into this file.  For a more nuclear
+#  option (not recommended) you can uncomment the following to ignore the entire idea folder.
+#.idea/
+
+# Abstra
+# Abstra is an AI-powered process automation framework.
+# Ignore directories containing user credentials, local state, and settings.
+# Learn more at https://abstra.io/docs
+.abstra/
+
+# Visual Studio Code
+#  Visual Studio Code specific template is maintained in a separate VisualStudioCode.gitignore 
+#  that can be found at https://github.com/github/gitignore/blob/main/Global/VisualStudioCode.gitignore
+#  and can be added to the global gitignore or merged into this file. However, if you prefer, 
+#  you could uncomment the following to ignore the entire vscode folder
+# .vscode/
+
+# Ruff stuff:
+.ruff_cache/
+
+# PyPI configuration file
+.pypirc
+
+# Cursor
+#  Cursor is an AI-powered code editor. `.cursorignore` specifies files/directories to
+#  exclude from AI features like autocomplete and code analysis. Recommended for sensitive data
+#  refer to https://docs.cursor.com/context/ignore-files
+.cursorignore
+.cursorindexingignore
+
+# Marimo
+marimo/_static/
+marimo/_lsp/
+__marimo__/
+
+*.DS_Store
+all_data_lipophil.pt
+all_data_lipophil_enriched.pt
+richer_lipophil_data.pt
\ No newline at end of file
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000000000000000000000000000000000000..d1c91c8cd7c03361b0057da29e41e9216b707a5b
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2025 Rahul Khorana
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.
diff --git a/README.md b/README.md
index 7be5fc7f47d5db027d120b8024982df93db95b74..5594761cf979753ce313b67444e28746fd542573 100644
--- a/README.md
+++ b/README.md
@@ -1,3 +1,15 @@
----
-license: mit
----
+# PACT-Net (NeurIPS 2025)
+
+```python
+python main.py --model polyatomic --rep polyatomic --dataset esol
+```
+
+```
+@inproceedings{khorana2025pactnet,
+  title     = {Topological Feature Compression for Molecular Graph Neural Networks},
+  author    = {Rahul Khorana},
+  booktitle = {Thirty-ninth Conference on Neural Information Processing Systems (NeurIPS 2025) Workshop on AI for Science},
+  year      = {2025},
+  note      = {Poster presentation}
+}
+```
diff --git a/benchmark_csv/bindingdb.csv b/benchmark_csv/bindingdb.csv
new file mode 100644
index 0000000000000000000000000000000000000000..64b02900364d680058589584db1dd69ae9ba240c
--- /dev/null
+++ b/benchmark_csv/bindingdb.csv
@@ -0,0 +1,2001 @@
+smiles,protein_seq,pIC50
+Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1,PISPITVPVKLKPGMDGPKVKQWPLTEEKIKALTEICTEMEKEGKIEKIGPENPYNTPVFAIKKKDSTKWRKVVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIEQHRAKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN,6.492144128304169
+COc1cc(\C=C\C(=O)O[C@H]2CC[C@@H](CC2)N(C)[C@H]2CC[C@@H](CC2)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFANAGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTAGNEVELENAADESKSEIDALEMSSNDSRSSLIRKRSTRRSVRGSQAQDRKLSTKEALDESIPPVSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAGTKRQ,6.494850021680094
+CS(=O)(=O)NC1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,7.886056647693163
+Cc1c(oc2cccc(O)c12)C(=O)N\N=C/c1cc(O)ccc1O,MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM,7.259637310505756
+CN(C)S(=O)(=O)c1ccc(OCCCc2cnc[nH]2)cc1,MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGRCIPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHGSLEQCWK,7.113509274827518
+COc1cc2NC(=O)Cc3c([nH]c4ccc(cc34)C#N)-c2cc1OC,MEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIREISLLKELRHPNIVSLQDVLMQDSRLYLIFEFLSMDLKKYLDSIPPGQYMDSSLVKSYLYQILQGIVFCHSRRVLHRDLKPQNLLIDDKGTIKLADFGLARAFGIPIRVYTHEVVTLWYRSPEVLLGSARYSTPVDIWSIGTIFAELATKKPLFHGDSEIDQLFRIFRALGTPNNEVWPEVESLQDYKNTFPKWKPGSLASHVKNLDENGLDLLSKMLIYDPAKRISGKMALNHPYFNDLDNQIKKM,7.356547323513812
+CC(N(C)c1cc(F)cc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N1CCCC1,MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLHVAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLDCLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA,5.455931955649724
+Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(F)c2C[C@](F)(CO)[C@@H]3COCCN3c2c1,MEHIQGAWKTISNGFGFKDAVFDGSSCISPTIVQQFGYQRRASDDGKLTDPSKTSNTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLHEHKGKKARLDWNTDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEHCSTKVPTMCVDWSNIRQLLLFPNSTIGDSGVPALPSLTMRRMRESVSRMPVSSQHRYSTPHAFTFNTSSPSSEGSLSQRQRSTSTPNVHMVSTTLPVDSRMIEDAIRSHSESASPSALSSSPNNLSPTGWSQPKTPVPAQRERAPVSGTQEKNKIRPRGQRDSSEEWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAFRNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKFQMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLATVKSRWSGSQQVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGELPYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEERPLFPQILSSIELLQHSLPKINRSASEPSLHRAAHTEDINACTLTTSPRLPVF,8.356547323513812
+NC(=O)c1nnc(nc1Nc1ccc(cc1)C1CCN(CC1)C(=O)CC#N)N1CCC[C@H](C1)NC(=O)N1CCCCC1,MGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATEGQYQPQP,6.259637310505756
+Cc1ccc(NC(=O)COC(=O)c2cc(nn2-c2ccccc2)-c2cccs2)cc1[N+]([O-])=O,MVQAHGGRSRAQPLTLSLGAAMTQPPPEKTPAKKHVRLQERRGSNVALMLDVRSLGAVEPICSVNTPREVTLHFLRTAGHPLTRWALQRQPPSPKQLEEEFLKIPSNFVSPEDLDIPGHASKDRYKTILPNPQSRVCLGRAQSQEDGDYINANYIRGYDGKEKVYIATQGPMPNTVSDFWEMVWQEEVSLIVMLTQLREGKEKCVHYWPTEEETYGPFQIRIQDMKECPEYTVRQLTIQYQEERRSVKHILFSAWPDHQTPESAGPLLRLVAEVEESPETAAHPGPIVVHCSAGIGRTGCFIATRIGCQQLKARGEVDILGIVCQLRLDRGGMIQTAEQYQFLHHTLALYAGQLPEEPSP,4.100179497572904
+COc1ccc(cc1)C(=O)N(C)c1nc(cs1)-c1cc(NC(C)C)ncn1,MVRLLLIFFPMIFLEMSILPRMPDRKVLLAGASSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDDYFLKLRLDTNTRNPWFPEFWQHRFQCRLPGHLLENPNFKKVCTGNESLEENYVQDSKMGFVINAIYAMAHGLQNMHHALCPGHVGLCDAMKPIDGRKLLDFLIKSSFVGVSGEEVWFDEKGDAPGRYDIMNLQYTEANRYDYVHVGTWHEGVLNIDDYKIQMNKSGMVRSVCSEPCLKGQIKVIRKGEVSCCWICTACKENEFVQDEFTCRACDLGWWPNAELTGCEPIPVRYLEWSDIESIIAIAFSCLGILVTLFVTLIFVLYRDTPVVKSSSRELCYIILAGIFLGYVCPFTLIAKPTTTSCYLQRLLVGLSSAMCYSALVTKTNRIARILAGSKKKICTRKPRFMSAWAQVIIASILISVQLTLVVTLIIMEPPMPILSYPSIKEVYLICNTSNLGVVAPVGYNGLLIMSCTYYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITTCFAVSLSVTVALGCMFTPKMYIIIAKPERNVRSAFTTSDVVRMHVGDGKLPCRSNTFLNIFRRKKPGAGNANSNGKSVSWSEPGGRQAPKGQHVWQRLSVHVKTNETACNQTAVIKPLTKSYQGSGKSLTFSDASTKTLYNVEEEDNTPSAHFSPPSSPSMVVHRRGPPVATTPPLPPHLTAEETPLFLADSVIPKGLPPPLPQQQPQQPPPQQPPQQPKSLMDQLQGVVTNFGSGIPDFHAVLAGPGTPGNSLRSLYPPPPPPQHLQMLPLHLSTFQEESISPPGEDIDDDSERFKLLQEFVYEREGNTEEDELEEEEDLPTASKLTPEDSPALTPPSPFRDSVASGSSVPSSPVSESVLCTPPNVTYASVILRDYKQSSSTL,7.485452247339714
+COC(C1CCN(CC1)S(=O)(=O)c1c(C)nn(C)c1C)c1ccc(Cl)cc1,METTMGFMDDNATNTSTSFLSVLNPHGAHATSFPFNFSYSDYDMPLDEDEDVTNSRTFFAAKIVIGMALVGIMLVCGIGNFIFIAALVRYKKLRNLTNLLIANLAISDFLVAIVCCPFEMDYYVVRQLSWEHGHVLCTSVNYLRTVSLYVSTNALLAIAIDRYLAIVHPLRPRMKCQTATGLIALVWTVSILIAIPSAYFTTETVLVIVKSQEKIFCGQIWPVDQQLYYKSYFLFIFGIEFVGPVVTMTLCYARISRELWFKAVPGFQTEQIRKRLRCRRKTVLVLMCILTAYVLCWAPFYGFTIVRDFFPTVFVKEKHYLTAFYIVECIAMSNSMINTLCFVTVKNDTVKYFKKIMLLHWKASYNGGKSSADLDLKTIGMPATEEVDCIRLK,7.221848749616356
+CCCc1c(OC)ccc2cc(C(=O)Nc3ccc(cc3C)S(N)(=O)=O)c(=O)oc12,MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS,7.844663962534938
+Cc1oc-2c(c1C(=O)c1ccc(C)cc1)C(=O)C(=O)c1ccccc-21,MDPVVLSYMDSLLRQSDVSLLDPPSWLNDHIIGFAFEYFANSQFHDCSDHVSFISPEVTQFIKCTSNPAEIAMFLEPLDLPNKRVVFLAINDNSNQAAGGTHWSLLVYLQDKNSFFHYDSHSRSNSVHAKQVAEKLEAFLGRKGDKLAFVEEKAPAQQNSYDCGMYVICNTEALCQNFFRQQTESLLQLLTPAYITKKRGEWKDLITTLAKK,5.106793246940152
+CC(C)OC(=O)N1CCC(C1)(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1,APYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS,6.41907502432438
+OC1=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(O)cc2)C(=O)c2ccccc2C1=O,MKVENSKMGVKREQSHSNEDEEINEEDLNWWEQENLRIAMKGERRWETLAHNGVLFPPEYEPHGIPIFYDGREFKMTPEEEEVATMFAVMKEHDYYRMEVFRRNFFESWREILDKRQHPIRRLELCDFEPIYQWHLVQREKKLSRTKEEKKAIKEKQDAEAEPYRYCVWDGRREQVANFRVEPPGLFRGRGKHPLMGKLKVRVQPEDITINIGETAEVPVPPAGHKWAAVQHDHTVTWLAMWRDSVAGNMKYVMLAPSSSVKGQSDMVKFEKARKLKDKVDDIRASYMEDFKSNDLHVAQRAVAMYFIDRLALRVGNEKGEDEADTVGCCSLRVEHIQLMPDNIVRFDFLGKDSIRYQNDVAVLPEVYALLQRFTRRKSPGTDIFDQLNPTQLNDHLKSFMDGLSAKVFRTYNASITLDRWFKEKPVDPKWSTADKLAYFNKANTEVAILCNHQKSVSKNFKLQMMQLTTKSEYTRKTIELLEKAEVTAKKKSVEEAAKEFLEEQDRMQREWLESYGTEEQKKEFEEIVAKRAAPRVRSEKKKSTSGAKKAESASGKKRAAKKKKSAKKGGKVLSKKAASKSSKKAPKKLKEEDEDDVPLVSVAAKTKKTAGVKRQRANKVVSDDDDVPLAALRV,4.154901959985743
+CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,8.346787486224656
+Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc2ccccn2)c1,MGNLKSVGQEPGPPCGLGLGLGLGLCGKQGPASPAPEPSRAPAPATPHAPDHSPAPNSPTLTRPPEGPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRCCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPWKGSATKGAGITRKKTFKEVANAVKISASLMGTLMAKRVKATILYASETGRAQSYAQQLGRLFRKAFDPRVLCMDEYDVVSLEHEALVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSPRPEQHKSYKIRFNSVSCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFCAFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAKAAFQASCETFCVGEEAKAAAQDIFSPKRSWKRQRYRLSTQAEGLQLLPGLIHVHRRKMFQATVLSVENLQSSKSTRATILVRLDTAGQEGLQYQPGDHIGICPPNRPGLVEALLSRVEDPPPPTESVAVEQLEKGSPGGPPPSWVRDPRLPPCTLRQALTFFLDITSPPSPRLLRLLSTLAEEPSEQQELETLSQDPRRYEEWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPNAHPGEVHLTVAVLAYRTQDGLGPLHYGVCSTWLSQLKTGDPVPCFIRGAPSFRLPPDPYVPCILVGPGTGIAPFRGFWQERLHDIESKGLQPAPMTLVFGCRCSQLDHLYRDEVQDAQERGVFGRVLTAFSREPDSPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATSVLQTVQRILATEGDMELDEAGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERHLRGAVPWAFDPPGPDTPGP,4.384049948343599
+CC(C)Oc1cc(ccc1C(O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2ccccc2)cc1,MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL,5.0
+CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1,MDETGNPTIPPASNNTCYDSIDDFRNQVYSTLYSMISVVGFFGNGFVLYVLVKTYHEKSAFQVYMINLAVADLLCVCTLPLRVAYYVHKGIWLFGDFLCRLSTYALYVNLYCSIFFMTAMSFFRCVAIVFPVQNISLVTQKKARLVCIAIWMFVILTSSPFLMANTYKDEKNNTKCFEPPQDNQAKNYVLILHYVSLFIGFIIPFITIIVCYTMIIFTLLKSSMKKNLSSRKRAIGMIIVVTAAFLVSFMPYHIQRTIHLHFLHNKTKPCDSILRMQKSVVITLSLAASNCCFDPLLYFFSGGNFRRRLSTIRKYSLSSMTYIPKKKTSLPQKGKDICKE,9.096910013008056
+CCS(=O)(=O)NC(=O)c1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1,MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM,7.853871964321762
+Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1,MGSGPLSLPLALSPPRLLLLLLLSLLPVARASEAEHRLFERLFEDYNEIIRPVANVSDPVIIHFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWNPSDYGGAEFMRVPAQKIWKPDIVLYNNAVGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHDIKYNCCEEIYPDITYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPSWVKTVFLNLLPRVMFMTRPTSNEGNAQKPRPLYGAELSNLNCFSRAESKGCKEGYPCQDGMCGYCHHRRIKISNFSANLTRSSSSESVDAVLSLSALSPEIKEAIQSVKYIAENMKAQNEAKEIQDDWKYVAMVIDRIFLWVFTLVCILGTAGLFLQPLMAREDA,4.0
+CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,7.657577319177793
+Nc1n[nH]c2nc(cnc12)-c1ccc(NS(=O)(=O)c2cc(Cl)ccc2F)cc1,MTVKTEAAKGTLTYSRMRGMVAILIAFMKQRRMGLNDFIQKIANNSYACKHPEVQSILKISQPQEPELMNANPSPPPSPSQQINLGPSSNPHAKPSDFHFLKVIGKGSFGKVLLARHKAEEVFYAVKVLQKKAILKKKEEKHIMSERNVLLKNVKHPFLVGLHFSFQTADKLYFVLDYINGGELFYHLQRERCFLEPRARFYAAEIASALGYLHSLNIVYRDLKPENILLDSQGHIVLTDFGLCKENIEHNSTTSTFCGTPEYLAPEVLHKQPYDRTVDWWCLGAVLYEMLYGLPPFYSRNTAEMYDNILNKPLQLKPNITNSARHLLEGLLQKDRTKRLGAKDDFMEIKSHVFFSLINWDDLINKKITPPFNPNVSGPNDLRHFDPEFTEEPVPNSIGKSPDSVLVTASVKEAAEAFLGFSYAPPTDSFL,6.161150909262744
+C[C@H]1CNCCc2ccc(Cl)c(Cl)c12,MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV,5.599980364934842
+Oc1cc2n(Cc3ccc(cc3)C#N)c3c(O)c(O)cc(Br)c3c2cc1O,MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,6.045757490560675
+CC(=O)N1CCc2c(C1)c(nn2[C@H]1[C@H](O)Cc2c1cc(F)cc2F)-c1cccc(OC(F)(F)F)c1,MKRQNVRTLALIVCTFTYLLVGAAVFDALESEPELIERQRLELRQQELRARYNLSQGGYEELERVVLRLKPHKAGVQWRFAGSFYFAITVITTIGYGHAAPSTDGGKVFCMFYALLGIPLTLVMFQSLGERINTLVRYLLHRAKKGLGMRRADVSMANMVLIGFFSCISTLCIGAAAFSHYEHWTFFQAYYYCFITLTTIGFGDYVALQKDQALQTQPQYVAFSFVYILTGLTVIGAFLNLVVLRFMTMNAEDEKRDAEHRALLTRNGQAGGGGGGGSAHTTDTASSTAAAGGGGFRNVYAEVLHFQSMCSCLWYKSREKLQYSIPMIIPRDLSTSDTCVEQSHSSPGGGGRYSDTPSRRCLCSGAPRSAISSVSTGLHSLSTFRGLMKRRSSV,6.767003889607846
+Cl.CC(C)c1cc(ccc1OCc1ccc(cc1)C(F)(F)F)-c1noc(n1)[C@@H]1CCCN1C(N)=N,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,6.259637310505756
+Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc1nnc2c(cc(Cl)cn12)C(F)(F)F,MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP,5.229147988357855
+NS(=O)(=O)c1ccc(cc1)C#Cc1ccncc1,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,5.4089353929735005
+Cl.Cc1cnc2n(c(nc2c1)-c1cccnc1N)-c1ccc(CN)cc1,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,6.568636235841012
+C[C@H](Cc1ccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFSSPDGTTDDPLGGHTVWQVVFIAFLTGILALVTIIGNILVIVSFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLAIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAETENFVHPTGSSRSCSSYELQQQSMKRSNRRKYGRCHFWFTTKSWKPSSEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSTILNSTKLPSSDNLQVPEEELGMVDLERKADKLQAQKSVDDGGSFPKSFSKLPIQLESAVDTAKTSDVNSSVGKSTATLPLSFKEATLAKRFALKTRSQITKRKRMSLVKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTFWNLGYWLCYINSTVNPVCYALCNKTFRTTFKMLLLCQCDKKKRRKQQYQQRQSVIFHKRAPEQAL,10.0
+N[C@@H](CCS(O)=O)C(O)=O,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,5.0
+CCN(CC)C(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2CCOc1ccccc1)c1ccccc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,6.200659450546418
+Fc1ccccc1N1CCN(CCCCn2c3ccccc3oc2=O)CC1,MGAVTARRCVEWLLGLYFVSHIPITMFIDLQALLPPELYPQEFSNLLRWYSKEFKDPLMQEPPVWFKSFLFCELVFQLPFFPIAAYAFFKGSCRWIRIPAIIYAVHTITTLIPILYTILFEDFSKAIAFKGQRPENFRERLTLVGVYAPYLIIPLILLLFMLRNPYYKFEEKRKKK,8.554395796726402
+COC1(CN(C1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)NCc1ccc(nc1)-n1cc(F)cn1,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,8.0
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1,MGCVQCKDKEATKLTEERDGSLNQSSGYRYGTDPTPQHYPSFGVTSIPNYNNFHAAGGQGLTVFGGVNSSSHTGTLRTRGGTGVTLFVALYDYEARTEDDLSFHKGEKFQILNSSEGDWWEARSLTTGETGYIPSNYVAPVDSIQAEEWYFGKLGRKDAERQLLSFGNPRGTFLIRESETTKGAYSLSIRDWDDMKGDHVKHYKIRKLDNGGYYITTRAQFETLQQLVQHYSERAAGLCCRLVVPCHKGMPRLTDLSVKTKDVWEIPRESLQLIKRLGNGQFGEVWMGTWNGNTKVAIKTLKPGTMSPESFLEEAQIMKKLKHDKLVQLYAVVSEEPIYIVTEYMNKGSLLDFLKDGEGRALKLPNLVDMAAQVAAGMAYIERMNYIHRDLRSANILVGNGLICKIADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELVTKGRVPYPGMNNREVLEQVERGYRMPCPQDCPISLHELMIHCWKKDPEERPTFEYLQSFLEDYFTATEPQYQPGENL,5.0
+CN(C1CC1)c1nccn2c(c(nc12)-c1ccc(F)cc1)-c1ccc2NC(=O)Cc2c1,MQHIFAFFCTGFLGAVVGANFPNNIQIGGLFPNQQSQEHAAFRFALSQLTEPPKLLPQIDIVNISDSFEMTYRFCSQFSKGVYAIFGFYERRTVNMLTSFCGALHVCFITPSFPVDTSNQFVLQLRPELQDALISIIDHYKWQKFVYIYDADRGLSVLQKVLDTAAEKNWQVTAVNILTTTEEGYRMLFQDLEKKKERLVVVDCESERLNAILGQIIKLEKNGIGYHYILANLGFMDIDLNKFKESGANVTGFQLVNYTDTIPAKIMQQWKNSDARDHTRVDWKRPKYTSALTYDGVKVMAEAFQSLRRQRIDISRRGNAGDCLANPAVPWGQGIDIQRALQQVRFEGLTGNVQFNEKGRRTNYTLHVIEMKHDGIRKIGYWNEDDKFVPAATDAQAGGDNSSVQNRTYIVTTILEDPYVMLKKNANQFEGNDRYEGYCVELAAEIAKHVGYSYRLEIVSDGKYGARDPDTKAWNGMVGELVYGRADVAVAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLDPLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHSEEFEEGRDQTTSDQSNEFGIFNSLWFSLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDLAKQTEIAYGTLEAGSTKEFFRRSKIAVFEKMWTYMKSAEPSVFVRTTEEGMIRVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSALRNPVNLAVLKLNEQGLLDKLKNKWWYDKGECGSGGGDSKDKTSALSLSNVAGVFYILIGGLGLAMLVALIEFCYKSRSESKRMKGFCLIPQQSINEAIRTSTLPRNSGAGASSGGSGENGRVVSHDFPKSMQSIPCMSHSSGMPLGATGL,8.301029995663981
+Cn1cc2c(n1)nc(NC(=O)NC1CCN(CC1)C(=O)Nc1ccncc1)n1nc(nc21)-c1ccco1,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,7.6777807052660805
+CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCC1=O,MGALARALLLPLLAQWLLRAAPELAPAPFTLPLRVAAATNRVVAPTPGPGTPAERHADGLALALEPALASPAGAANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFWTGSQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVPAQSLSEPILWIVSYALMSVCGAILLVLIVLLLLPFRCQRRPRDPEVVNDESSLVRHRWK,5.698970004336019
+N#CC1CCN(Cc2ccc(cc2)-c2cnc3[nH]c4cnc(cc4c3c2)C#N)CC1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,5.570247719997592
+Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12,MGRGLLRGLWPLHIVLWTRIASTIPPHVQKSVNNDMIVTDNNGAVKFPQLCKFCDVRFSTCDNQKSCMSNCSITSICEKPQEVCVAVWRKNDENITLETVCHDPKLPYHDFILEDAASPKCIMKEKKKPGETFFMCSCSSDECNDNIIFSEEYNTSNPDLLLVIFQVTGISLLPPLGVAISVIIIFYCYRVNRQQKLSSTWETGKTRKLMEFSEHCAIILEDDRSDISSTCANNINHNTELLPIELDTLVGKGRFAEVYKAKLKQNTSEQFETVAVKIFPYEEYASWKTEKDIFSDINLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTRHVISWEDLRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKNDLTCCLCDFGLSLRLDPTLSVDDLANSGQVGTARYMAPEVLESRMNLENVESFKQTDVYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVESMKDNVLRDRGRPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFSELEHLDRLSGRSCSEEKIPEDGSLNTTK,5.0
+Fc1cccc(-c2ncccn2)c1C(=O)N1CC2CC(Oc3ccc(Br)cn3)C1C2,MEPSATPGAQPGVPTSSGEPFHLPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFLIALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAVMVPQAAVMECSSVLPELANRTRLFSVCDERWADELYPKIYHSCFFFVTYLAPLGLMGMAYFQIFRKLWGPQIPGTTSALVRNWKRPSEQLEAQHQGLCTEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPSSSARHKSLSLQSRCSVSKVSEHVVLTTVTTVLS,8.154901959985743
+CCSc1nnc2n(-c3ccccc3)c(=O)c3c4[C@H](C)CCCc4sc3n12,MEDFNMESDSFEDFWKGEDLSNYSYSSTLPPFLLDAAPCEPESLEINKYFVVIIYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRYLVKFICLSIWGLSLLLALPVLLFRRTVYSSNVSPACYEDMGNNTANWRMLLRILPQSFGFIVPLLIMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQETCERRNHIDRALDATEILGILHSCLNPLIYAFIGQKFRHGLLKILAIHGLISKDSLPKDSRPSFVGSSSGHTSTTL,5.107905397309519
+Cc1ccccc1C[C@H](NCP(O)(O)=O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O,MGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYATYDDGICKSSDCIKSAARLIQNMDATTEPCTDFFKYACGGWLKRNVIPETSSRYGNFDILRDELEVVLKDVLQEPKTEDIVAVQKAKALYRSCINESAIDSRGGEPLLKLLPDIYGWPVATENWEQKYGASWTAEKAIAQLNSKYGKKVLINLFVGTDDKNSVNHVIHIDQPRLGLPSRDYYECTGIYKEACTAYVDFMISVARLIRQEERLPIDENQLALEMNKVMELEKEIANATAKPEDRNDPMLLYNKMTLAQIQNNFSLEINGKPFSWLNFTNEIMSTVNISITNEEDVVVYAPEYLTKLKPILTKYSARDLQNLMSWRFIMDLVSSLSRTYKESRNAFRKALYGTTSETATWRRCANYVNGNMENAVGRLYVEAAFAGESKHVVEDLIAQIREVFIQTLDDLTWMDAETKKRAEEKALAIKERIGYPDDIVSNDNKLNNEYLELNYKEDEYFENIIQNLKFSQSKQLKKLREKVDKDEWISGAAVVNAFYSSGRNQIVFPAGILQPPFFSAQQSNSLNYGGIGMVIGHEITHGFDDNGRNFNKDGDLVDWWTQQSASNFKEQSQCMVYQYGNFSWDLAGGQHLNGINTLGENIADNGGLGQAYRAYQNYIKKNGEEKLLPGLDLNHKQLFFLNFAQVWCGTYRPEYAVNSIKTDVHSPGNFRIIGTLQNSAEFSEAFHCRKNSYMNPEKKCRVW,7.017728766960431
+Cc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1,MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV,5.527243550682788
+FC(F)(F)c1ccc(cc1)-n1ccc(CN2CCC(CC(=O)NC(c3ccccc3)c3ccccn3)CC2)c1,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,5.638272163982407
+Cc1nc2c(Nc3ccccc3[S@](C)=O)cc(NC(=O)C3CC3)nc2[nH]1,PGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASD,8.259637310505756
+CC1CC(CC1C)N1CCN(CC1)C1CCc2ccc(OCc3noc(n3)-c3ccc(Cl)cc3)cc12,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,6.583359492661719
+COc1ccc(cc1)N1C[C@H](CN2CCC(CC2)c2ccc3OCOc3c2)OC1=O,MQWAVGRRWAWAALLLAVAAVLTQVVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSRGHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALADTVFSTQDFLTLFYTLRSYARGLRLELTTYLFGQDP,7.721246399047171
+Clc1ccc(cc1Cl)C(=O)OCCN1C(=O)c2ccccc2C1=O,PISPITVPVKLKPGMDGPKVKQWPLTEEKIKALTEICTEMEKEGKIEKIGPENPYNTPVFAIKKKDSTKWRKVVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIEQHRAKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN,8.698970004336019
+Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,8.10790539730952
+C[C@H]1C2Cc3ccc(Nc4ccc(cc4)C(C)(C)C)cc3[C@@]1(C)CCN2CC1CC1,YTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKTVNVCNWI,7.7447274948966935
+CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(O)=O)c(Cc2ccccc2)s1,MGVLCFLASFWLALVGGAIADNAERYSANLSSHVEDFTPFPGTEFNFLGTTLQPPNLALPSNGSMHGYCPQQTKITTAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLITAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEQHRTCMLNATTKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCHQSKSLMTSVPMNGTSIQWKNQEQNHNTERSSHKDSMN,4.4089353929735005
+CCCCCCCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,5.455931955649724
+CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,MDQHQHLNKTAESASSEKKKTRRCNGFKMFLAALSFSYIAKALGGIIMKISITQIERRFDISSSLAGLIDGSFEIGNLLVIVFVSYFGSKLHRPKLIGIGCLLMGTGSILTSLPHFFMGYYRYSKETHINPSENSTSSLSTCLINQTLSFNGTSPEIVEKDCVKESGSHMWIYVFMGNMLRGIGETPIVPLGISYIDDFAKEGHSSLYLGSLNAIGMIGPVIGFALGSLFAKMYVDIGYVDLSTIRITPKDSRWVGAWWLGFLVSGLFSIISSIPFFFLPKNPNKPQKERKISLSLHVLKTNDDRNQTANLTNQGKNVTKNVTGFFQSLKSILTNPLYVIFLLLTLLQVSSFIGSFTYVFKYMEQQYGQSASHANFLLGIITIPTVATGMFLGGFIIKKFKLSLVGIAKFSFLTSMISFLFQLLYFPLICESKSVAGLTLTYDGNNSVASHVDVPLSYCNSECNCDESQWEPVCGNNGITYLSPCLAGCKSSSGIKKHTVFYNCSCVEVTGLQNRNYSAHLGECPRDNTCTRKFFIYVAIQVINSLFSATGGTTFILLTVKIVQPELKALAMGFQSMVIRTLGGILAPIYFGALIDKTCMKWSTNSCGAQGACRIYNSVFFGRVYLGLSIALRFPALVLYIVFIFAMKKKFQGKDTKASDNERKVMDEANLEFLNNGEHFVPSAGTDSKTCNLDMQDNAAAN,5.542118103266008
+FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]1CCN(CCN2CCN(CC2)C(=O)c2ccccc2)C1,MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR,5.0
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13,MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAAVNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR,6.958607314841775
+COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCNC(=O)CCCCCCC(=O)NO)nc2c1,MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV,4.814457845145625
+CN(C1CCN(C)CC1)c1cccc(c1)N(C)c1ccc(Oc2nc(O)c3ccncc3n2)cc1,MEVAEVESPLNPSCKIMTFRPSMEEFREFNKYLAYMESKGAHRAGLAKVIPPKEWKPRQCYDDIDNLLIPAPIQQMVTGQSGLFTQYNIQKKAMTVKEFRQLANSGKYCTPRYLDYEDLERKYWKNLTFVAPIYGADINGSIYDEGVDEWNIARLNTVLDVVEEECGISIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHFGEPKSWYAIPPEHGKRLERLAQGFFPSSSQGCDAFLRHKMTLISPSVLKKYGIPFDKITQEAGEFMITFPYGYHAGFNHGFNCAESTNFATVRWIDYGKVAKLCTCRKDMVKISMDIFVRKFQPDRYQLWKQGKDIYTIDHTKPTPASTPEVKAWLQRRRKVRKASRSFQCARSTSKRPKADEEEEVSDEVDGAEVPNPDSVTDDLKVSEKSEAAVKLRNTEASSEEESSASRMQVEQNLSDHIKLSGNSCLSTSVTEDIKTEDDKAYAYRSVPSISSEADDSIPLSSGYEKPEKSDPSELSWPKSPESCSSVAESNGVLTEGEESDVESHGNGLEPGEIPAVPSGERNSFKVPSIAEGENKTSKSWRHPLSRPPARSPMTLVKQQAPSDEELPEVLSIEEEVEETESWAKPLIHLWQTKSPNFAAEQEYNATVARMKPHCAICTLLMPYHKPDSSNEENDARWETKLDEVVTSEGKTKPLIPEMCFIYSEENIEYSPPNAFLEEDGTSLLISCAKCCVRVHASCYGIPSHEICDGWLCARCKRNAWTAECCLCNLRGGALKQTKNNKWAHVMCAVAVPEVRFTNVPERTQIDVGRIPLQRLKLKCIFCRHRVKRVSGACIQCSYGRCPASFHVTCAHAAGVLMEPDDWPYVVNITCFRHKVNPNVKSKACEKVISVGQTVITKHRNTRYYSCRVMAVTSQTFYEVMFDDGSFSRDTFPEDIVSRDCLKLGPPAEGEVVQVKWPDGKLYGAKYFGSNIAHMYQVEFEDGSQIAMKREDIYTLDEELPKRVKARFSTASDMRFEDTFYGADIIQGERKRQRVLSSRFKNEYVADPVYRTFLKSSFQKKCQKRQ,7.0
+Nc1ncc(cc1-c1ccc2C(=O)NCCc2c1)-c1cc(c(cc1F)C#C)[N+]([O-])=O,MDSRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDSSSEDSDAETDGQASGGSDSGDWIFTIREKDPKNLENGALQPSDLDRNKMKDIPKRPFSQCLSTIISPLFAELKEKSQACGGNLGSIEELRGAIYLAEEACPGISDTMVAQLVQRLQRYSLSGGGTSSH,6.0
+O=C(CC1CCCCC1)N1CCC2(CC2CNC(=O)C2Cc3cnccc3O2)CC1,MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH,7.841637507904751
+CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(C)c1,MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVVPSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEARTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQGEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDYFTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQMDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGRYIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFFALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYCNFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFPAPIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPLLDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNPNKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPLKGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGEDACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLIIAAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGATGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFISPLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVSCIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAAPPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPTSLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPSSLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP,7.6777807052660805
+C[C@@]1(O)CCC[C@H]1n1c2nc(NC3CCN(CC3)S(C)(=O)=O)ncc2cc(CC#N)c1=O,MATSRYEPVAEIGVGAYGTVYKARDPHSGHFVALKSVRVPNGGGGGGGLPISTVREVALLRRLEAFEHPNVVRLMDVCATSRTDREIKVTLVFEHVDQDLRTYLDKAPPPGLPAETIKDLMRQFLRGLDFLHANCIVHRDLKPENILVTSGGTVKLADFGLARIYSYQMALTPVVVTLWYRAPEVLLQSTYATPVDMWSVGCIFAEMFRRKPLFCGNSEADQLGKIFDLIGLPPEDDWPRDVSLPRGAFPPRGPRPVQSVVPEMEESGAQLLLEMLTFNPHKRISAFRALQHSYLHKDEGNPE,9.468521082957745
+COc1ccccc1N1CCN(Cc2cn3ccccc3n2)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.031517051446065
+CS(=O)(=O)NC(=O)c1ccc(c(OC(F)F)c1)-c1cnc(Oc2cccc3ccccc23)c(Cl)c1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,7.2225731776106885
+Nc1ccc(cn1)-c1ccc(cc1F)-c1ccccc1S(=O)(=O)N1CCS(=O)(=O)CC1,MGIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLIAVRQGGDVLQNEEGETTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGELAKRSERRAEAEKQLQQAQAAGAEQEVEKFTKRLVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTASEAKKLPIQEFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERIRSGVKRLSKSRQGSTQGRLDDFFKVTGSLSSAKRKEPEPKGSTKKKAKTGAAGKFKRGK,7.431798275933005
+CCN(CC(=O)N1C[C@H](C)N(C[C@H]1C)c1ccc2[nH]c(c(C(C)C)c2n1)-c1cn2ncnc2c(C)c1C)C(C)C,MENMFLQSSMLTCIFLLISGSCELCAEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTRQSYANSSSFQRHIRKRRSTDFEFDPHSNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDVTAVILFFFTFFITTMVMLAALAHHLFYWDVWFIYNVCLAKVKGYRSLSTSQTFYDAYISYDTKDASVTDWVINELRYHLEESRDKNVLLCLEERDWDPGLAIIDNLMQSINQSKKTVFVLTKKYAKSWNFKTAFYLALQRLMDENMDVIIFILLEPVLQHSQYLRLRQRICKSSILQWPDNPKAEGLFWQTLRNVVLTENDSRYNNMYVDSIKQY,8.657577319177793
+CN(CCC1CCN(CC1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1)C(=O)c1c[nH]c(=O)o1,MARRSSFQSCQIISLFTFAVGVNICLGFTAHRIKRAEGWEEGPPTVLSDSPWTNISGSCKGRCFELQEAGPPDCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAIIANLTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYLQSDFDLGCTCDDKVEPKNKLDELNKRLHTKGSTEERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQAEVSSVPDHLTSCVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYESEI,8.050609993355087
+COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC,MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,8.292429823902063
+Nc1cnc(cn1)-c1ccc(cc1F)-c1ccccc1-c1cnc(nc1)N1CCOCC1,MDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESRTQNGRSFQRTGTLAFERVYTANQNCVDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVGYLGERTQSTPGYIFGKRIILFLFLMSVAGIFNYYLIFFFGSDFENYIKTISTTISPLLLIP,7.423658649794207
+COc1ccc2cc(ccc2c1)-c1[nH]c(nc1-c1ccncc1)-c1ccccc1C(C)C,MDSLASLVLCGVSLLLSGTVEGAMDLILINSLPLVSDAETSLTCIASGWRPHEPITIGRDFEALMNQHQDPLEVTQDVTREWAKKVVWKREKASKINGAYFCEGRVRGEAIRIRTMKMRQQASFLPATLTMTVDKGDNVNISFKKVLIKEEDAVIYKNGSFIHSVPRHEVPDILEVHLPHAQPQDAGVYSARYIGGNLFTSAFTRLIVRRCEAQKWGPECNHLCTACMNNGVCHEDTGECICPPGFMGRTCEKACELHTFGRTCKERCSGQEGCKSYVFCLPDPYGCSCATGWKGLQCNEACHPGFYGPDCKLRCSCNNGEMCDRFQGCLCSPGWQGLQCEREGIQRMTPKIVDLPDHIEVNSGKFNPICKASGWPLPTNEEMTLVKPDGTVLHPKDFNHTDHFSVAIFTIHRILPPDSGVWVCSVNTVAGMVEKPFNISVKVLPKPLNAPNVIDTGHNFAVINISSEPYFGDGPIKSKKLLYKPVNHYEAWQHIQVTNEIVTLNYLEPRTEYELCVQLVRRGEGGEGHPGPVRRFTTASIGLPPPRGLNLLPKSQTTLNLTWQPIFPSSEDDFYVEVERRSVQKSDQQNIKVPGNLTSVLLNNLHPREQYVVRARVNTKAQGEWSEDLTAWTLSDILPPQPENIKISNITHSSAVISWTILDGYSISSITIRYKVQGKNEDQHVDVKIKNATITQYQLKGLEPETAYQVDIFAENNIGSSNPAFSHELVTLPESQAPADLGGGKMLLIAILGSAGMTCLTVLLAFLIILQLKRANVQRRMAQAFQNVREEPAVQFNSGTLALNRKVKNNPDPTIYPVLDWNDIKFQDVIGEGNFGQVLKARIKKDGLRMDAAIKRMKEYASKDDHRDFAGELEVLCKLGHHPNIINLLGACEHRGYLYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRDLAARNILVGENYVAKIADFGLSRGQEVYVKKTMGRLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGIDCSAEEAA,6.077793722560983
+Clc1ccc(NC(=O)Nc2ccc(s2)-c2ccccc2)cc1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.7544873321858505
+CC(=O)Nc1nc(C)nc2cn(nc12)-c1ccccc1,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,6.522878745280337
+C[C@@H]1CC(CCN1C(=O)[C@H]1CC[C@H](N)CO1)NC(=O)c1cc(on1)C1CC1,MEPLKVEKFATAKRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRTMEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTHGREHSLIEDLILLLEECDANIRAS,6.681936665037238
+COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,7.823908740944319
+Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(C(O)=O)c1cccc(C)c1C)c1ccccc1,MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL,8.522878745280337
+OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFVFLIMWCPFFITNILSVLCGKACNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSKYLRCDYKPDKKPPVRQIPRVAATALSGRELNVNIYRHTNERVARKANDPEPGIEMQVENLELPVNPSNVVSERISSV,5.600001111982079
+CCNc1cc(ncc1-c1cn(C[C@H](C)O)nn1)-n1ncc2cc(cnc12)C#N,MNKPITPSTYVRCLNVGLIRKLSDFIDPQEGWKKLAVAIKKPSGDDRYNQFHIRRFEALLQTGKSPTSELLFDWGTTNCTVGDLVDLLIQNEFFAPASLLLPDAVPKTANTLPSKEAITVQQKQMPFCDKDRTLMTPVQNLEQSYMPPDSSSPENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS,7.3979400086720375
+COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc(OC)c1,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,7.100015437450609
+COC(=O)[C@H](CCCCN)n1cc(nn1)-c1cc(cc(c1)-c1cn(nn1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)C(=O)N1CCNCC1,MDLAVGPGAAGPSNVPAFLTKLWTLVSDPDTDALICWSPSGNSFHVFDQGQFAKEVLPKYFKHNNMASFVRQLNMYGFRKVVHIEQGGLVKPERDDTEFQHPCFLRGQEQLLENIKRKVTSVSTLKSEDIKIRQDSVTRLLTDVQLMKGKQECMDSKLLAMKHENEALWREVASLRQKHAQQQKVVNKLIQFLISLVQSNRILGVKRKIPLMLSDSNSAHSVPKYGRQYSLEHVHGPGPYSAPSPAYSSSSLYSSDAVTSSGPIISDITELAPTSPLASPGRSIDERPLSSSTLVRVKQEPPSPPHSPRVLEASPGRPSSMDTPLSPTAFIDSILRESEPTPAASNTAPMDTTGAQAPALPTPSTPEKCLSVACLDKNELSDHLDAMDSNLDNLQTMLTSHGFSVDTSALLDLFSPSVTMPDMSLPDLDSSLASIQELLSPQEPPRPIEAENSNPDSGKQLVHYTAQPLFLLDPDAVDTGSSELPVLFELGESSYFSEGDDYTDDPTISLLTGTEPHKAKDPTVS,3.7099653886374817
+OC(CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1,MARRCGPVALLLGFGLLRLCSGVWGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEEFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSEVASLDDFTPSGEWDIVALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPALLFMQQPRHHCARQRLRLRRRQREREGAGALFFREAPGADSCTCFVNRASVQGLAGAFGAEPAPVAGPGRSGEPCGCGLREAVDGVRFIADHMRSEDDDQSVSEDWKYVAMVIDRLFLWIFVFVCVFGTIGMFLQPLFQNYTTTTFLHSDHSAPSSK,4.499999953328896
+CCc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1,MTSTGQDSTTTRQRRSRQNPQSPPQDSSVTSKRNIKKGAVPRSIPNLAEVKKKGKMKKLGQAMEEDLIVGLQGMDLNLEAEALAGTGLVLDEQLNEFHCLWDDSFPEGPERLHAIKEQLIQEGLLDRCVSFQARFAEKEELMLVHSLEYIDLMETTQYMNEGELRVLADTYDSVYLHPNSYSCACLASGSVLRLVDAVLGAEIRNGMAIIRPPGHHAQHSLMDGYCMFNHVAVAARYAQQKHRIRRVLIVDWDVHHGQGTQFTFDQDPSVLYFSIHRYEQGRFWPHLKASNWSTTGFGQGQGYTINVPWNQVGMRDADYIAAFLHVLLPVALEFQPQLVLVAAGFDALQGDPKGEMAATPAGFAQLTHLLMGLAGGKLILSLEGGYNLRALAEGVSASLHTLLGDPCPMLESPGAPCRSAQASVSCALEALEPFWEVLVRSTETVERDNMEEDNVEESEEEGPWEPPVLPILTWPVLQSRTGLVYDQNMMNHCNLWDSHHPEVPQRILRIMCRLEELGLAGRCLTLTPRPATEAELLTCHSAEYVGHLRATEKMKTRELHRESSNFDSIYICPSTFACAQLATGAACRLVEAVLSGEVLNGAAVVRPPGHHAEQDAACGFCFFNSVAVAARHAQTISGHALRILIVDWDVHHGNGTQHMFEDDPSVLYVSLHRYDHGTFFPMGDEGASSQIGRAAGTGFTVNVAWNGPRMGDADYLAAWHRLVLPIAYEFNPELVLVSAGFDAARGDPLGGCQVSPEGYAHLTHLLMGLASGRIILILEGGYNLTSISESMAACTRSLLGDPPPLLTLPRPPLSGALASITETIQVHRRYWRSLRVMKVEDREGPSSSKLVTKKAPQPAKPRLAERMTTREKKVLEAGMGKVTSASFGEESTPGQTNSETAVVALTQDQPSEAATGGATLAQTISEAAIGGAMLGQTTSEEAVGGATPDQTTSEETVGGAILDQTTSEDAVGGATLGQTTSEEAVGGATLAQTTSEAAMEGATLDQTTSEEAPGGTELIQTPLASSTDHQTPPTSPVQGTTPQISPSTLIGSLRTLELGSESQGASESQAPGEENLLGEAAGGQDMADSMLMQGSRGLTDQAIFYAVTPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPHPH,7.008773924307505
+CC(C)C[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)CSC[C@H](NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(N)=O,MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV,4.154901959985743
+Cc1cncn1CCCN1Cc2ccccc2NC1=S,MAGGRHRRVVGTLHLLLLVAALPWASRGVSPSASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKTVSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL,7.7447274948966935
+COc1cc2c(cc1Cl)c(nn(CC(=O)N(C)c1ccc3nc(C)oc3c1)c2=O)-c1cccc(Cl)c1,MQRSPLEKASVVSKLFFSWTRPILRKGYRQRLELSDIYQIPSVDSADNLSEKLEREWDRELASKKNPKLINALRRCFFWRFMFYGIFLYLGEVTKAVQPLLLGRIIASYDPDNKEERSIAIYLGIGLCLLFIVRTLLLHPAIFGLHHIGMQMRIAMFSLIYKKTLKLSSRVLDKISIGQLVSLLSNNLNKFDEGLALAHFVWIAPLQVALLMGLIWELLQASAFCGLGFLIVLALFQAGLGRMMMKYRDQRAGKISERLVITSEMIENIQSVKAYCWEEAMEKMIENLRQTELKLTRKAAYVRYFNSSAFFFSGFFVVFLSVLPYALIKGIILRKIFTTISFCIVLRMAVTRQFPWAVQTWYDSLGAINKIQDFLQKQEYKTLEYNLTTTEVVMENVTAFWEEGFGELFEKAKQNNNNRKTSNGDDSLFFSNFSLLGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMVIMGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLQPDFSSKLMGCDSFDQFSAERRNSILTETLHRFSLEGDAPVSWTETKKQSFKQTGEFGEKRKNSILNPINSIRKFSIVQKTPLQMNGIEEDSDEPLERRLSLVPDSEQGEAILPRISVISTGPTLQARRRQSVLNLMTHSVNQGQNIHRKTTASTRKVSLAPQANLTELDIYSRRLSQETGLEISEEINEEDLKECFFDDMESIPAVTTWNTYLRYITVHKSLIFVLIWCLVIFLAEVAASLVVLWLLGNTPLQDKGNSTHSRNNSYAVIITSTSSYYVFYIYVGVADTLLAMGFFRGLPLVHTLITVSKILHHKMLHSVLQAPMSTLNTLKAGGILNRFSKDIAILDDLLPLTIFDFIQLLLIVIGAIAVVAVLQPYIFVATVPVIVAFIMLRAYFLQTSQQLKQLESEGRSPIFTHLVTSLKGLWTLRAFGRQPYFETLFHKALNLHTANWFLYLSTLRWFQMRIEMIFVIFFIAVTFISILTTGEGEGRVGIILTLAMNIMSTLQWAVNSSIDVDSLMRSVSRVFKFIDMPTEGKPTKSTKPYKNGQLSKVMIIENSHVKKDDIWPSGGQMTVKDLTAKYTEGGNAILENISFSISPGQRVGLLGRTGSGKSTLLSAFLRLLNTEGEIQIDGVSWDSITLQQWRKAFGVIPQKVFIFSGTFRKNLDPYEQWSDQEIWKVADEVGLRSVIEQFPGKLDFVLVDGGCVLSHGHKQLMCLARSVLSKAKILLLDEPSAHLDPVTYQIIRRTLKQAFADCTVILCEHRIEAMLECQQFLVIEENKVRQYDSIQKLLNERSLFRQAISPSDRVKLFPHRNSSKCKSKPQIAALKEETEEEVQDTRL,5.0
+OC1COCc2c1cncc2-c1ccc2NC(=O)CCc2c1,MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNLGGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDVQQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDIRGSGRNFHHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFILRPGTSPLLTFRAIN,6.995678626217357
+CCc1nc2c(C)cc(C)nc2n1Cc1ccc(cc1)-c1ccsc1-c1nnn[nH]1,MKDNFSFAATSRNITSSLPFDNLNATGTNESAFNCSHKPADKHLEAIPVLYYMIFVIGFAVNIVVVSLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFLSQRRNPWQASYVVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALTWMGIINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFRVPITWLQGKRETMSCRKSSSLREMDTFVS,7.522878745280337
+C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-n1nccn1)Oc1cc(ccn1)C#N,MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW,8.259637310505756
+COc1cccc2C(CNCCCc3ccccc3)CCOc12,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,8.154901959985743
+CC(C)c1c([nH]c2ccc(nc12)N1CCN(C)CC1)-c1cn2ncnc2c(C)c1C,MVFPMWTLKRQILILFNIILISKLLGARWFPKTLPCDVTLDVPKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLDHLVEIDFRCNCVPIPLGSKNNMCIKRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKENLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTAVPTVLPSTLTELYLYNNMIAKIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCAPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINKLQELDLSQNFLAKEIGDAKFLHFLPSLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILRIRGYVFKELKSFNLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVIDLSVNKISPSGDSSEVGFCSNARTSVESYEPQVLEQLHYFRYDKYARSCRFKNKEASFMSVNESCYKYGQTLDLSKNSIFFVKSSDFQHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELHKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLRTLEFRGNHLDVLWREGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDGMPPNLKNLSLAKNGLKSFSWKKLQCLKNLETLDLSHNQLTTVPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVNHTEVTIPYLATDVTCVGPGAHKGQSVISLDLYTCELDLTNLILFSLSISVSLFLMVMMTASHLYFWDVWYIYHFCKAKIKGYQRLISPDCCYDAFIVYDTKDPAVTEWVLAELVAKLEDPREKHFNLCLEERDWLPGQPVLENLSQSIQLSKKTVFVMTDKYAKTENFKIAFYLSHQRLMDEKVDVIILIFLEKPFQKSKFLQLRKRLCGSSVLEWPTNPQAHPYFWQCLKNALATDNHVAYSQVFKETV,8.823908740944319
+Nc1nccc2cc(CNC(=O)c3cncc(Cc4ccnc(c4)N4CCCC4CO)c3)ccc12,MWFLVLCLALSLGGTGAAPPIQSRIVGGWECEQHSQPWQAALYHFSTFQCGGILVHRQWVLTAAHCISDNYQLWLGRHNLFDDENTAQFVHVSESFPHPGFNMSLLENHTRQADEDYSHDLMLLRLTEPADTITDAVKVVELPTEEPEVGSTCLASGWGSIEPENFSFPDDLQCVDLKILPNDECKKAHVQKVTDFMLCVGHLEGGKDTCVGDSGGPLMCDGVLQGVTSWGYVPCGTPNKPSVAVRVLSYVKWIEDTIAENS,5.315154638355588
+COc1ccc(cc1)C(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)c1=O,MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH,6.318758762624412
+Cc1nc2cc(nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N)-c1ccccc1,MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP,7.552841968657781
+Cc1cccc(n1)-n1nccc1-c1ccc2ncn(C)c(=O)c2c1,MTLGSPRKGLLMLLMALVTQGDPVKPSRGPLVTCTCESPHCKGPTCRGAWCTVVLVREEGRHPQEHRGCGNLHRELCRGRPTEFVNHYCCDSHLCNHNVSLVLEATQPPSEQPGTDGQLALILGPVLALLALVALGVLGLWHVRRRQEKQRGLHSELGESSLILKASEQGDSMLGDLLDSDCTTGSGSGLPFLVQRTVARQVALVECVGKGRYGEVWRGLWHGESVAVKIFSSRDEQSWFRETEIYNTVLLRHDNILGFIASDMTSRNSSTQLWLITHYHEHGSLYDFLQRQTLEPHLALRLAVSAACGLAHLHVEIFGTQGKPAIAHRDFKSRNVLVKSNLQCCIADLGLAVMHSQGSDYLDIGNNPRVGTKRYMAPEVLDEQIRTDCFESYKWTDIWAFGLVLWEIARRTIVNGIVEDYRPPFYDVVPNDPSFEDMKKVVCVDQQTPTIPNRLAADPVLSGLAQMMRECWYPNPSARLTALRIKKTLQKISNSPEKPKVIQ,5.301029995663981
+NCCS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@H](N)CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,9.297569463554474
+COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1,MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS,5.0
+N[C@@H](Cc1ccc(cc1)C(=O)NCCc1ccc(cc1)-c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,5.6439741428068775
+COc1ccc(CN(C)C)c(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N,MSSGTMKFNGYLRVRIGEAVGLQPTRWSLRHSLFKKGHQLLDPYLTVSVDQVRVGQTSTKQKTNKPTYNEEFCANVTDGGHLELAVFHETPLGYDHFVANCTLQFQELLRTTGASDTFEGWVDLEPEGKVFVVITLTGSFTEATLQRDRIFKHFTRKRQRAMRRRVHQINGHKFMATYLRQPTYCSHCREFIWGVFGKQGYQCQVCTCVVHKRCHHLIVTACTCQNNINKVDSKIAEQRFGINIPHKFSIHNYKVPTFCDHCGSLLWGIMRQGLQCKICKMNVHIRCQANVAPNCGVNAVELAKTLAGMGLQPGNISPTSKLVSRSTLRRQGKESSKEGNGIGVNSSNRLGIDNFEFIRVLGKGSFGKVMLARVKETGDLYAVKVLKKDVILQDDDVECTMTEKRILSLARNHPFLTQLFCCFQTPDRLFFVMEFVNGGDLMFHIQKSRRFDEARARFYAAEIISALMFLHDKGIIYRDLKLDNVLLDHEGHCKLADFGMCKEGICNGVTTATFCGTPDYIAPEILQEMLYGPAVDWWAMGVLLYEMLCGHAPFEAENEDDLFEAILNDEVVYPTWLHEDATGILKSFMTKNPTMRLGSLTQGGEHAILRHPFFKEIDWAQLNHRQIEPPFRPRIKSREDVSNFDPDFIKEEPVLTPIDEGHLPMINQDEFRNFSYVSPELQP,3.4436974992327127
+COc1cc(cc(C=O)c1O)-c1ccncc1,MPARRLLLLLTLLLPGLGIFGSTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDPVLQVPTHVEEPAFLPDPNDGSLYTLGSKNNEGLTKLPFTIPELVQASPCRSSDGILYMGKKQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYFDYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQREGLRKVMHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMVHEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDVKFDPGLKSKNKLNYLRNYWLLIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKKSFEEVINLVDQTSENAPTTVSRDVEEKPAHAPARPEAPVDSMLKDMATIILSTFLLIGWVAFIITYPLSMHQQQQLQHQQFQKELEKIQLLQQQQQQLPFHPPGDTAQDGELLDTSGPYSESSGTSSPSTSPRASNHSLCSGSSASKAGSSPSLEQDDGDEETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHEPPEPQPPVTPDAL,6.982966660701219
+CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(CN)cc1)\C=C\S(C)(=O)=O,MALASVLERPLPVNQRGFFGLGGRADLLDLGPGSLSDGLSLAAPGWGVPEEPGIEMLHGTTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKYSGSTP,5.886056647693163
+OC(COc1c(Cl)cc(Cl)cc1C(c1ccc(F)cc1)c1ccc(F)cc1)C[C@@H](O)CC([O-])=O,MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSSDIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTGLNEALPFFLLLIDLSRASALAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIGVGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFARVLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTAEQSKVSLGLAEDVSKRIEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQAETESTLSLKNPITSPVVTPKKAQDNCCRREPLLVRRNQKLSSVEEDPGVNQDRKVEVIKPLVAEAETSGRATFVLGASAASPPLALGAQEPGIELPSEPRPNEECLQILESAEKGAKFLSDAEIIQLVNAKHIPAYKLETLMETHERGVSIRRQLLSAKLAEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDGKEYQVPMATTEGCLVASTNRGCRAISLGGGASSRVLADGMSRGPVVRLPRACDSAEVKSWLETPEGFAVVKEAFDSTSRFARLQKLHVTLAGRNLYIRLQSKTGDAMGMNMISKGTEKALLKLQEFFPELQILAVSGNYCTDKKPAAINWIEGRGKTVVCEAVIPAKVVREVLKTTTEAMVDVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVRSHMVHNRSKINLQDLQGTCTKKAA,6.022276394711152
+C[N+]1(C)CCCC1c1ccc(o1)C(C1CCCCC1)c1ccccc1,MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC,8.17979854051436
+Cc1nnc2ccc3n(Cc4ccccc4)c(cc3n12)-c1ccn[nH]1,STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE,7.0
+CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)c3cccc(c3)C(F)(F)F)c(N)n2)cc1,MATSRYEPVAEIGVGAYGTVYKARDPHSGHFVALKSVRVPNGGGGGGGLPISTVREVALLRRLEAFEHPNVVRLMDVCATSRTDREIKVTLVFEHVDQDLRTYLDKAPPPGLPAETIKDLMRQFLRGLDFLHANCIVHRDLKPENILVTSGGTVKLADFGLARIYSYQMALTPVVVTLWYRAPEVLLQSTYATPVDMWSVGCIFAEMFRRKPLFCGNSEADQLGKIFDLIGLPPEDDWPRDVSLPRGAFPPRGPRPVQSVVPEMEESGAQLLLEMLTFNPHKRISAFRALQHSYLHKDEGNPE,6.0
+CCCCNc1c(CCCC)nc2ccc(\C=C\C(=O)NO)cn12,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,6.142667503568731
+Oc1ccc2C(=O)[C@@H]3[C@@H]4CCCC[C@]4(CCN3Cc3ccc4ccccc4c3)c2c1,YTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKTVNVCNWI,5.657577319177793
+COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O,MASSDTEGKRVVVIGGGLVGALNACFLAKRNFQVDVYEAREDIRVANFMRGRSINLALSYRGRQALKAVGLEDQIVSKGVPMKARMIHSLSGKKSAIPYGNKSQYILSISREKLNKDLLTAVESYPNAKVHFGHKLSKCCPEEGILTMLGPNKVPRDITCDLIVGCDGAYSTVRAHLMKKPRFDYSQQYIPHGYMELTIPPKNGEYAMEPNCLHIWPRNAFMMIALPNMDKSFTCTLFMSFEEFEKLPTHSDVLDFFQKNFPDAIPLMGEQALMRDFFLLPAQPMISVKCSPFHLKSRCVLMGDAAHAIVPFFGQGMNAGFEDCLVFDELMDKFNNDLSVCLPEFSRFRIPDDHAISDLSMYNYIEMRAHVNSRWFLFQRLLDKFLHALMPSTFIPLYTMVAFTRIRYHEAVLRWHWQKKVINRGLFVLGSLVAIGSAYILVHHLSPRPLELLRSAWTGTSGHWNRSADISPRVPWSH,5.0
+CCCCCCSC(=O)OCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,4.0
+COCC(C)(C)CNc1nc2c(cc(NC(=O)c3c(F)cccc3Cl)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C,MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL,8.187086643357144
+OCCNC(=O)c1cnn2ccc(nc12)N1CCCC1c1cc(F)ccc1F,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,8.958607314841775
+CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2c(Cl)c3CCC(CN)Cc3nc2c1,MEPLKVEKFATAKRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRTMEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTHGREHSLIEDLILLLEECDANIRAS,7.173925197299173
+OC(=O)COCc1nc(Nc2ccc(cc2)C(F)(F)F)c2ccc(cc2n1)-c1ncccc1C(F)(F)F,MKKWSSTDLGAAADPLQKDTCPDPLDGDPNSRPPPAKPQLSTAKSRTRLFGKGDSEEAFPVDCPHEEGELDSCPTITVSPVITIQRPGDGPTGARLLSQDSVAASTEKTLRLYDRRSIFEAVAQNNCQDLESLLLFLQKSKKHLTDNEFKDPETGKTCLLKAMLNLHDGQNTTIPLLLEIARQTDSLKELVNASYTDSYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFYFGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKIGVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMIIFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFLQRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLALGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVTLIEDGKNDSLPSESTSHRWRGPACRPPDSSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGYTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSSRVSGRHWKNFALVPLLREASARDRQSAQPEEVYLRQFSGSLKPEDAEVFKSPAASGEK,7.0915149811213505
+COC(=O)N[C@H]1[C@@H](C)C[C@H](C[C@H]1N)c1ccncc1NC(=O)c1ccc(F)c(n1)-c1c(F)cc(cc1F)C1COC1,MLLSKFGSLAHLCGPGGVDHLPVKILQPAKADKESFEKAYQVGAVLGSGGFGTVYAGSRIADGLPVAVKHVVKERVTEWGSLGGATVPLEVVLLRKVGAAGGARGVIRLLDWFERPDGFLLVLERPEPAQDLFDFITERGALDEPLARRFFAQVLAAVRHCHSCGVVHRDIKDENLLVDLRSGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSATVWSLGVLLYDMVCGDIPFEQDEEILRGRLLFRRRVSPECQQLIRWCLSLRPSERPSLDQIAAHPWMLGADGGVPESCDLRLCTLDPDDVASTTSSSESL,7.525055664534612
+COc1cc(cc2OCOc12)[C@H]1OC(=O)[C@H]2[C@@H]1[C@H](O)O[C@@H]2c1ccc(OC)c(OC)c1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,9.522878745280337
+CCNC(=O)c1cc2c(cn(C)c(=O)c2[nH]1)-c1cc(ccc1Oc1c(C)cc(F)cc1C)C(C)(C)O,MLQNVTPHNKLPGEGNAGLLGLGPEAAAPGKRIRKPSLLYEGFESPTMASVPALQLTPANPPPPEVSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKNSHKKGAKLAALQGSVTSAHQVPAVSSVSHTALYTPPPEIPTTVLNIPHPSVISSPLLKSLHSAGPPLLAVTAAPPAQPLAKKKGVKRKADTTTPTPTAILAPGSPASPPGSLEPKAARLPPMRRESGRPIKPPRKDLPDSQQQHQSSKKGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPDEPLEPGPLPVSTAMPPGLAKSSSESSSEESSSESSSEEEEEEDEEDEEEEESESSDSEEERAHRLAELQEQLRAVHEQLAALSQGPISKPKRKREKKEKKKKRKAEKHRGRAGADEDDKGPRAPRPPQPKKSKKASGSGGGSAALGPSGFGPSGGSGTKLPKKATKTAPPALPTGYDSEEEEESRPMSYDEKRQLSLDINKLPGEKLGRVVHIIQAREPSLRDSNPEEIEIDFETLKPSTLRELERYVLSCLRKKPRKPYTIKKPVGKTKEELALEKKRELEKRLQDVSGQLNSTKKPPKKANEKTESSSAQQVAVSRLSASSSSSDSSSSSSSSSSSDTSDSDSG,5.934793871945688
+CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKALVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,8.537602002101044
+OC(=O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cn2)cc1,MAAISTSIPVISQPQFTAMNEPQCFYNESIAFFYNRSGKHLATEWNTVSKLVMGLGITVCIFIMLANLLVMVAIYVNRRFHFPIYYLMANLAAADFFAGLAYFYLMFNTGPNTRRLTVSTWLLRQGLIDTSLTASVANLLAIAIERHITVFRMQLHTRMSNRRVVVVIVVIWTMAIVMGAIPSVGWNCICDIENCSNMAPLYSDSYLVFWAIFNLVTFVVMVVLYAHIFGYVRQRTMRMSRHSSGPRRNRDTMMSLLKTVVIVLGAFIICWTPGLVLLLLDVCCPQCDVLAYEKFFLLLAEFNSAMNPIIYSYRDKEMSATFRQILCCQRSENPTGPTEGSDRSASSLNHTILAGVHSNDHSVV,7.0655015487564325
+OCC(CC=Cc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1,MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR,5.251044880247451
+COc1ccc(cc1)-n1nc2c(N)n[nH]c2cc1=O,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,4.850165303284215
+CC(Nc1nc2CCN(Cc2c(=O)n1N1CCOCC1)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F,MASSTTRGPRVSDLFSGLPPAVTTPANQSAEASAGNGSVAGADAPAVTPFQSLQLVHQLKGLIVLLYSVVVVVGLVGNCLLVLVIARVRRLHNVTNFLIGNLALSDVLMCTACVPLTLAYAFEPRGWVFGGGLCHLVFFLQPVTVYVSVFTLTTIAVDRYVVLVHPLRRRISLRLSAYAVLAIWALSAVLALPAAVHTYHVELKPHDVRLCEEFWGSQERQRQLYAWGLLLVTYLLPLLVILLSYVRVSVKLRNRVVPGCVTQSQADWDRARRRRTFCLLVVIVVVFAVCWLPLHVFNLLRDLDPHAIDPYAFGLVQLLCHWLAMSSACYNPFIYAWLHDSFREELRKLLVAWPRKIAPHGQNMTVSVVI,8.522878745280337
+CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O,PQITLWQRPFVTIKIEGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIVIEICGKKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,5.096910013008056
+C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS,10.221848749616356
+Cc1cc2n(cc(-c3cnc4CCC(C)(C)Nc4c3)c2cc1C#N)[C@H]1CC[C@H](O)CC1,MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM,5.037772768649915
+CCNC(=O)N1[C@H]2CC[C@@H]1CN(C2)c1ccnc(Nc2cnc(C(=O)NC)c(F)c2)n1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,5.747875447494356
+Cc1cc(Br)cc2C=C(C(Oc12)C(F)(F)F)C(O)=O,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,7.552841968657781
+CC1=N[C@](COC1)(C(F)F)c1cc(Nc2nccn3ccnc23)ccc1F,MGALARALLLPLLAQWLLRAAPELAPAPFTLPLRVAAATNRVVAPTPGPGTPAERHADGLALALEPALASPAGAANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFWTGSQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVPAQSLSEPILWIVSYALMSVCGAILLVLIVLLLLPFRCQRRPRDPEVVNDESSLVRHRWK,6.3872161432802645
+Clc1ncc(OC[C@@H]2CCCN2)cc1-c1cccnc1,MANSGTGAPPPLLLLPLLLLLGTGLLPASSHIETRAHAEERLLKRLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPGDYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFYDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVSMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFIIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKVTLCISVLLSLTVFLLLITEIIPSPTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPAWVRRVFLDIVPRLLFMKRPSVVKDNCRRLIESMHKMANAPRFWPEPVGEPGILSDICNQGLSPAPTFCNPTDTAVETQPTCRSPPLEVPDLKTSEVEKASPCPSPGSCPPPKSSSGAPMLIKARSLSVQHVPSSQEAAEDGIRCRSRSIQYCVSQDGAASLADSKPTSSPTSLKARPSQLPVSDQASPCKCTCKEPSPVSPVTVLKAGGTKAPPQHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAAC,7.6777807052660805
+CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3)S(=O)(=O)NCCCO)ncc2N(C)C1=O,MELLRTITYQPAASTKMCEQALGKGCGADSKKKRPPQPPEESQPPQSQAQVPPAAPHHHHHHSHSGPEISRIIVDPTTGKRYCRGKVLGKGGFAKCYEMTDLTNNKVYAAKIIPHSRVAKPHQREKIDKEIELHRILHHKHVVQFYHYFEDKENIYILLEYCSRRSMAHILKARKVLTEPEVRYYLRQIVSGLKYLHEQEILHRDLKLGNFFINEAMELKVGDFGLAARLEPLEHRRRTICGTPNYLSPEVLNKQGHGCESDIWALGCVMYTMLLGRPPFETTNLKETYRCIREARYTMPSSLLAPAKHLIASMLSKNPEDRPSLDDIIRHDFFLQGFTPDRLSSSCCHTVPDFHLSSPAKNFFKKAAAALFGGKKDKARYIDTHNRVSKEDEDIYKLRHDLKKTSITQQPSKHRTDEELQPPTTTVARSGTPAVENKQQIGDAIRMIVRGTLGSCSSSSECLEDSTMGSVADTVARVLRGCLENMPEADCIPKEQLSTSFQWVTKWVDYSNKYGFGYQLSDHTVGVLFNNGAHMSLLPDKKTVHYYAELGQCSVFPATDAPEQFISQVTVLKYFSHYMEENLMDGGDLPSVTDIRRPRLYLLQWLKSDKALMMLFNDGTFQVNFYHDHTKIIICSQNEEYLLTYINEDRISTTFRLTTLLMSGCSSELKNRMEYALNMLLQRCN,8.086186147616283
+COc1ccc2nc(NC(=O)Cc3ccc(cc3)-c3ccnc(C)n3)sc2c1,MAPLGYFLLLCSLKQALGSYPIWWSLAVGPQYSSLGSQPILCASIPGLVPKQLRFCRNYVEIMPSVAEGIKIGIQECQHQFRGRRWNCTTVHDSLAIFGPVLDKATRESAFVHAIASAGVAFAVTRSCAEGTAAICGCSSRHQGSPGKGWKWGGCSEDIEFGGMVSREFADARENRPDARSAMNRHNNEAGRQAIASHMHLKCKCHGLSGSCEVKTCWWSQPDFRAIGDFLKDKYDSASEMVVEKHRESRGWVETLRPRYTYFKVPTERDLVYYEASPNFCEPNPETGSFGTRDRTCNVSSHGIDGCDLLCCGRGHNARAERRREKCRCVFHWCCYVSCQECTRVYDVHTCK,7.260427655549908
+COc1cc2c(N)nccc2cc1C[C@@H](N1CC[C@H](NS(=O)(=O)c2cnc(s2)N(C)C)C1=O)C(=O)OCC1CCC1,MQRVNMIMAESPGLITICLLGYLLSAECTVFLDHENANKILNRPKRYNSGKLEEFVQGNLERECMEEKCSFEEAREVFENTERTTEFWKQYVDGDQCESNPCLNGGSCKDDINSYECWCPFGFEGKNCELDVTCNIKNGRCEQFCKNSADNKVVCSCTEGYRLAENQKSCEPAVPFPCGRVSVSQTSKLTRAETVFPDVDYVNSTEAETILDNITQSTQSFNDFTRVVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT,5.886056647693163
+Cc1ccc(N)cc1-c1cc(N2CCOCC2)n(C)c(=O)c1,MEHIQGAWKTISNGFGFKDAVFDGSSCISPTIVQQFGYQRRASDDGKLTDPSKTSNTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLHEHKGKKARLDWNTDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEHCSTKVPTMCVDWSNIRQLLLFPNSTIGDSGVPALPSLTMRRMRESVSRMPVSSQHRYSTPHAFTFNTSSPSSEGSLSQRQRSTSTPNVHMVSTTLPVDSRMIEDAIRSHSESASPSALSSSPNNLSPTGWSQPKTPVPAQRERAPVSGTQEKNKIRPRGQRDSSYYWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAFRNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKFQMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLATVKSRWSGSQQVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGELPYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEERPLFPQILSSIELLQHSLPKINRSASEPSLHRAAHTEDINACTLTTSPRLPVF,9.698970004336019
+CN(C)CC#CC(=O)N1CCC(CC1)[C@@H]1CCNc2c(C(N)=O)c(nn12)-c1ccc(Oc2ccccc2)cc1,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,8.958607314841775
+FC(F)Oc1ccc(\C=C2/CCCN=C2c2cccnc2)cc1,MCGGRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHHDPDGGKMPKWTRIILLNWCAWFLRMKRPGEDKVRPACQHKPRRCSLASVELSAGAGPPTSNGNLLYIGFRGLEGMHCAPTPDSGVVCGRLACSPTHDEHLMHGAHPSDGDPDLAKILEEVRYIANRFRCQDESEVICSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA,6.003926345514724
+NC(=O)Nc1ccc2NC(=O)\C(=C/c3cc(c[nH]3)-c3cccc(F)c3)c2c1,MARTTSQLYDAVPIQSSVVLCSCPSPSMVRTQTESSTPPGIPGGSRQGPAMDGTAAEPRPGAGSLQHAQPPPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLTAYLPAMSEDDEDCYGNYDNLLSQFGCMQVSSSSSSHSLSASDTGLPQRSGSNIEQYIHDLDSNSFELDLQFSEDEKRLLLEKQAGGNPWHQFVENNLILKMGPVDKRKGLFARRRQLLLTEGPHLYYVDPVNKVLKGEIPWSQELRPEAKNFKTFFVHTPNRTYYLMDPSGNAHKWCRKIQEVWRQRYQSHPDAAVQ,7.292429823902063
+COc1nc(N)nc2n(cnc12)C1OC(COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@]11CCO1,SMSYTWTGALITPCAAEETKLPINALSNSLLRHHNLVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFMWCLLLLSVGVGIYLLPNR,6.247183568811728
+CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(N)=O,MATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS,10.337242168318426
+CNC(=O)c1cn(nn1)C1C(O)C(CO)OC(SC)C1O,MADSFSLNDALAGSGNPNPQGYPGAWGNQPGAGGYPGAAYPGAYPGQAPPGAYPGQAPPGAYPGQAPPSAYPGPTAPGAYPGPTAPGAYPGQPAPGAFPGQPGAPGAYPQCSGGYPAAGPYGVPAGPLTVPYDLPLPGGVMPRMLITIMGTVKPNANRIVLDFRRGNDVAFHFNPRFNENNRRVIVCNTKQDNNWGKEERQSAFPFESGKPFKIQVLVEADHFKVAVNDAHLLQYNHRMKNLREISQLGISGDITLTSANHAMI,3.638272163982407
+OC(=O)CCCC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O,MKPSAECCSPKFWLVLAVLAVSGSKARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIISENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSTSSIDGLYDCDNPPFTTQPRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHLKHGTGEKHGVVGGVPAPWEKNLTNVDWEDRSGGNFCRSCPSKLHNYSSTVAGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASSTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMPAGESSFANKSSVPTAGHHHNNPGSGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKTRPDFRALVTNKPVVVTLHGAVPGRFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,4.481486060122112
+CC1(N)CCN(CC1)c1cccnc1NC(=O)c1nc(cnc1N)-c1nc(nc2ccccc12)N1CCOCC1,MADVFPGNDSTASQDVANRFARKGALRQKNVHEVKDHKFIARFFKQPTFCSHCTDFIWGFGKQGFQCQVCCFVVHKRCHEFVTFSCPGADKGPDTDDPRSKHKFKIHTYGSPTFCDHCGSLLYGLIHQGMKCDTCDMNVHKQCVINVPSLCGMDHTEKRGRIYLKAEVADEKLHVTVRDAKNLIPMDPNGLSDPYVKLKLIPDPKNESKQKTKTIRSTLNPQWNESFTFKLKPSDKDRRLSVEIWDWDRTTRNDFMGSLSFGVSELMKMPASGWYKLLNQEEGEYYNVPIPEGDEEGNMELRQKFEKAKLGPAGNKVISPSEDRKQPSNNLDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLDNVMLDSEGHIKIADFGMCKEHMMDGVTTRTFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSVCKGLMTKHPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVCGKGAENFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFSYVNPQFVHPILQSAV,9.886056647693163
+CN1CCC(CCNc2ccc(cn2)[S+]([O-])(=O)Nc2c(C)nn(C)c2C)CC1,MSDSKDRKGKAPEGQSSEKKDGAVNITPQMAESLLENNPALRNETAGMDKDKAAEAMRKMNIAELLTGLSVSGKNQKDMASYKFWQTQPVPRFDETSTDTGGPIKIIDPEKVSKEPDALLEGFEWATLDLTNETELQELWDLLTYHYVEDDNAMFRFRYSQSFLHWALMSPGWKKEWHVGVRATKSRKLVASICGVPTEINVRNQKLKVVEINFLCIHKKLRSKRLTPVLIKEITRRCYLNGIYQAIYTAGVVLPTPVSSCRYYHRPLDWLKLYEVGFSPLPAGSTKARQITKNHLPSTTSTPGLRPMEPKDIDTVHDLLQRYLSRFALNQAFTREEVDHWLVHKPETVKEQVVWAYVVEDPETHKITDFFSFYNLESTVIQNPKHDNVRAAYLYYYATETAFTNNMKALKERLLMLMNDALILAKKAHFDVFNALTLHDNPLFLEQLKFGAGDGQLHFYLYNYRTAPVPGGVNEKNLPDEKRMGGVGIVML,5.823908740944319
+Cc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccccc1)c1ccc2OCOc2c1,METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN,5.309803919971486
+OC(Cn1ccc2ccccc12)Cn1cnc2ccccc12,MAAGTAVGAWVLVLSLWGAVVGAQNITARIGEPLVLKCKGAPKKPPQRLEWKLNTGRTEAWKVLSPQGGGPWDSVARVLPNGSLFLPAVGIQDEGIFRCQAMNRNGKETKSNYRVRVYQIPGKPEIVDSASELTAGVPNKVGTCVSEGSYPAGTLSWHLDGKPLVPNEKGVSVKEQTRRHPETGLFTLQSELMVTPARGGDPRPTFSCSFSPGLPRHRALRTAPIQPRVWEPVPLEEVQLVVEPEGGAVAPGGTVTLTCEVPAQPSPQIHWMKDGVPLPLPPSPVLILPEIGPQDQGTYSCVATHSSHGPQESRAVSISIIEPGEEGPTAGSVGGSGLGTLALALGILGGLGTAALLIGVILWQRRQRRGEERKAPENQEEEEERAELNQSEEPEAGESSTGGP,8.698970004336019
+COc1cccc(CN2CCCn3c2nc2n(C)c(=O)n(CC#C)c(=O)c32)c1,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,6.0
+CC(C)CC(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)O)[C@@H](C)O)C(C)C)C(C)C)C(O)=O,MASRPAASSPVEARAPVGGQEAGGPSAATQGEAAGAPLAHGHHVYCQRVNGVMVLSDKTPGSASYRISDNNFVQCGSNCTMIIDGDVVRGRPQDPGAAASPAPFVAVTNIGAGSDGGTAVVAFGGTPRRSAGTSTGTQTADVPTEALGGPPPPPRFTLGGGCCSCRDTRRRSAVFGGEGDPVGPAEFVSDDRSSDSDSDDSEDTDSETLSHASSDVSGGATYDDALDSDSSSDDSLQIDGPVCRPWSNDTAPLDVCPGTPGPGADAGGPSAVDPHAPTPEAGAGLAADPAVARDDAEGLSDPRPRLGTGTAYPVPLELTPENAEAVARFLGDAVNREPALMLEYFCRCAREETKRVPPRTFGSPPRLTEDDFGLLNYALVEMQRLCLDVPPVPPNAYMPYYLREYVTRLVNGFKPLVSRSARLYRILGVLVHLRIRTREASFEEWLRSKEVALDFGLTERLREHEAQLVILAQALDHYDCLIHSTPHTLVERGLQSALKYEEFYLKRFGGHYMESVFQMYTRIAGFLACRATRGMRHIALGREGSWWEMFKFFFHRLYDHQIVPSTPAMLNLGTRNYYTSSCYLVNPQATTNKATLRAITSNVSAILARNGGIGLCVQAFNDSGPGTASVMPALKVLDSLVAAHNKESARPTGACVYLEPWHTDVRAVLRMKGVLAGEEAQRCDNIFSALWMPDLFFKRLIRHLDGEKNVTWTLFDRDTSMSLADFHGEEFEKLYQHLEVMGFGEQIPIQELAYGIVRSAATTGSPFVMFKDAVNRHYIYDTQGAAIAGSNLCTEIVHPASKRSSGVCNLGSVNLARCVSRQTFDFGRLRDAVQACVLMVNIMIDSTLQPTPQCTRGNDNLRSMGIGMQGLHTACLKLGLDLESAEFQDLNKHIAEVMLLSAMKTSNALCVRGARPFNHFKRSMYRAGRFHWERFPDARPRYEGEWEMLRQSMMKHGLRNSQFVALMPTAASAQISDVSEGFAPLFTNLFSKVTRDGETLRPNTLLLKELERTFSGKRLLEVMDSLDAKQWSVAQALPCLEPTHPLRRFKTAFDYDQKLLIDLCADRAPYVDHSQSMTLYVTEKADGTLPASTLVRLLVHAYKRGLKTGMYYCKVRKATNSGVFGGDDNIVCMSCAL,4.259637310505756
+Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,4.823908740944319
+NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)-c2ccc3c(c2)oc2ccccc32)[C@H](O)[C@@H]1O,MSSSPLSKKRRVSGPDPKPGSNCSPAQSVLSEVPSVPTNGMAKNGSEADIDEGLYSRQLYVLGHEAMKRLQTSSVLVSGLRGLGVEIAKNIILGGVKAVTLHDQGTAQWADLSSQFYLREEDIGKNRAEVSQPRLAELNSYVPVTAYTGPLVEDFLSGFQVVVLTNTPLEDQLRVGEFCHNRGIKLVVADTRGLFGQLFCDFGEEMILTDSNGEQPLSAMVSMVTKDNPGVVTCLDEARHGFESGDFVSFSEVQGMVELNGNQPMEIKVLGPYTFSICDTSNFSDYIRGGIVSQVKVPKKISFKSLVASLAEPDFVVTDFAKFSRPAQLHIGFQALHQFCAQHGRPPRPRNEEDAAELVALAQAVNARALPAVQQNNLDEDLIRKLAYVAAGDLAPINAFIGGLAAQEVMKACSGKFMPIMQWLYFDALECLPEDKEVLTEDKCLQRQNRYDGQVAVFGSDLQEKLGKQKYFLVGAGAIGCELLKNFAMIGLGCGEGGEIIVTDMDTIEKSNLNRQFLFRPWDVTKLKSDTAAAAVRQMNPHIRVTSHQNRVGPDTERIYDDDFFQNLDGVANALDNVDARMYMDRRCVYYRKPLLESGTLGTKGNVQVVIPFLTESYSSSQDPPEKSIPICTLKNFPNAIEHTLQWARDEFEGLFKQPAENVNQYLTDPKFVERTLRLAGTQPLEVLEAVQRSLVLQRPQTWADCVTWACHHWHTQYSNNIRQLLHNFPPDQLTSSGAPFWSGPKRCPHPLTFDVNNPLHLDYVMAAANLFAQTYGLTGSQDRAAVATFLQSVQVPEFTPKSGVKIHVSDQELQSANASVDDSRLEELKATLPSPDKLPGFKMYPIDFEKDDDSNFHMDFIVAASNLRAENYDIPSADRHKSKLIAGKIIPAIATTTAAVVGLVCLELYKVVQGHRQLDSYKNGFLNLALPFFGFSEPLAAPRHQYYNQEWTLWDRFEVQGLQPNGEEMTLKQFLDYFKTEHKLEITMLSQGVSMLYSFFMPAAKLKERLDQPMTEIVSRVSKRKLGRHVRALVLELCCNDESGEDVEVPYVRYTIR,8.0
+Cc1cccc(n1)-c1nc(NCc2cccc(c2)C#N)[nH]c1-c1ccc2OCOc2c1,MEAAVAAPRPRLLLLVLAAAAAAAAALLPGATALQCFCHLCTKDNFTCVTDGLCFVSVTETTDKVIHNSMCIAEIDLIPRDRPFVCAPSSKTGSVTTTYCCNQDHCNKIELPTTVKSSPGLGPVELAAVIAGPVCFVCISLMLMVYICHNRTVIHHRVPNEEDPSLDRPFISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM,7.619788758288394
+NCC(O)c1ccc(O)c(O)c1F,MSGPTMDHQEPYSVQATAAIASAITFLILFTIFGNALVILAVLTSRSLRAPQNLFLVSLAAADILVATLIIPFSLANELLGYWYFWRAWCEVYLALDVLFCTSSIVHLCAISLDRYWAVSRALEYNSKRTPRRIKCIILTVWLIAAVISLPPLIYKGDQRPEPRGLPQCELNQEAWYILASSIGSFFAPCLIMILVYLRIYVIAKRSHCRGLGAKRGSGEGESKKPQPVAGGVPTSAKVPTLVSPLSSVGEANGHPKPPREKEEGETPEDPEARALPPTWSALPRSGQGQKKGTSGATAEEGDEEDEEEVEECEPQTLPASPASVCNPPLQQPQTSRVLATLRGQVLLGKNVGVASGQWWRRRTQLSREKRFTFVLAVVIGVFVVCWFPFFFSYSLGAICPQHCKVPHGLFQFFFWIGYCNSSLNPVIYTVFNQDFRRAFRRILCRPWTQTGW,5.853871964321762
+CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C,PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,8.397940008672037
+COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccc(cc2NC(C)(C)C)N2CCN(CC2)C(C)=O)n1)N1CCN(CC1)C(C)=O,MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVVPSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEARTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQGEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDYFTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQMDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGRYIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFFALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYCNFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFPAPIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPLLDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNPNKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPLKGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGEDACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLIIAAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGATGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFISPLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVSCIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAAPPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPTSLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPSSLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP,6.236572006437062
+Nc1ccnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MQLETQDALYVALELVIAALAVAGNVLVCAAVGASSALQTPTNYFLVSLATADVAVGLFAIPFAITISLGFCTDFHSCLFLACFVLVLTQSSIFSLLAVAVDRYLAIRVPLRYKGLVTGTRARGIIAVLWVLAFGIGLTPFLGWNSKDRATSNCTEPGDGITNKSCCPVKCLFENVVPMSYMVYFNFFGCVLPPLLIMMVIYIKIFMVACKQLQHMELMEHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAINCITLFHPALAKDKPKWVMNVAILLSHANSVVNPIVYAYRNRDFRYSFHRIISRYVLCQTDTKGGSGQAGGQSTFSLSL,5.5376020021010435
+NC(=O)c1cn(nc1Nc1ccccc1)C1(CC#N)CN(C1)C(=O)OCCCc1cccnc1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,6.351639989019068
+CCCc1cc(N2CCC2)c2cc(NC(=O)\C=C\c3ccc(cc3)C(F)(F)F)ccc2n1,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,8.55284196865778
+Clc1cccc(OC[C@H]2CN(CC(=O)N3CCc4ccccc34)CCO2)c1,MASSYKMSEQSTTSEHILQKTCDHLILTNRSGLETDSVAEEMKQTVEGQGHTVHWAALLILAVIIPTIGGNILVILAVALEKRLQYATNYFLMSLAIADLLVGLFVMPIALLTIMFEAIWPLPLALCPAWLFLDVLFSTASIMHLCAISLDRYIAIKKPIQANQCNSRATAFIKITVVWLISIGIAIPVPIKGIETDVINPHNVTCELTKDRFGSFMVFGSLAAFFAPLTIMVVTYFLTIHTLQKKAYLVKNKPPQRLTRWTVPTVFLREDSSFSSPEKVAMLDGSHRDKILPNSSDETLMRRMSSVGKRSAQTISNEQRASKALGVVFFLFLLMWCPFFITNLTLALCDSCNQTTLKTLLEIFVWIGYVSSGVNPLIYTLFNKTFREAFGRYITCNYRATKSVKALRKFSSTLCFGNSMVENSKFFTKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLTENDGDKAEEQVSYI,5.62745619924093
+CCNc1nc2ccc(OC)cc2cc1Cc1cncc2cc(OC)c(OC)cc12,MRIEERKSQHLTGLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,7.494850021680094
+Cc1ncc(c(C)n1)-c1cnc(NCc2c3CCOc3ccc2F)n2cnc(-c3ncco3)c12,MSEREVSTAPAGTDMPAAKKQKLSSDENSNPDLSGDENDDAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR,7.767003889607846
+CC(=O)c1cccc(c1)-c1cc(NC2CC2)n2ncc(\C=C3/NC(=O)NC3=O)c2n1,MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ,8.0
+Cc1nc(NCCCO)nc2ccc(NC(=O)\C=C\c3ccc(OC(F)(F)F)cc3)cc12,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,7.443697499232712
+COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(n[nH]c4c3)-c3ccc(CN4CCN(C)CC4)cc3)c2c1,MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPTAAPGQKVMENSSGTPDILTRHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVEHQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKSCTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADFGWSVHAPSLRRKTMCGTLDYLPPEMIEGRMHNEKVDLWCIGVLCYELLVGNPPFESASHNETYRRIVKVDLKFPASVPMGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVLPPSALQSVA,7.0
+CCCC(=O)Nc1ccc(cc1)C(=O)NO,MSSQSHPDGLSGRDQPVELLNPARVNHMPSTVDVATALPLQVAPSAVPMDLRLDHQFSLPVAEPALREQQLQQELLALKQKQQIQRQILIAEFQRQHEQLSRQHEAQLHEHIKQQQEMLAMKHQQELLEHQRKLERHRQEQELEKQHREQKLQQLKNKEKGKESAVASTEVKMKLQEFVLNKKKALAHRNLNHCISSDPRYWYGKTQHSSLDQSSPPQSGVSTSYNHPVLGMYDAKDDFPLRKTASEPNLKLRSRLKQKVAERRSSPLLRRKDGPVVTALKKRPLDVTDSACSSAPGSGPSSPNNSSGSVSAENGIAPAVPSIPAETSLAHRLVAREGSAAPLPLYTSPSLPNITLGLPATGPSAGTAGQQDAERLTLPALQQRLSLFPGTHLTPYLSTSPLERDGGAAHSPLLQHMVLLEQPPAQAPLVTGLGALPLHAQSLVGADRVSPSIHKLRQHRPLGRTQSAPLPQNAQALQHLVIQQQHQQFLEKHKQQFQQQQLQMNKIIPKPSEPARQPESHPEETEEELREHQALLDEPYLDRLPGQKEAHAQAGVQVKQEPIESDEEEAEPPREVEPGQRQPSEQELLFRQQALLLEQQRIHQLRNYQASMEAAGIPVSFGGHRPLSRAQSSPASATFPVSVQEPPTKPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTAGRSLIEAQTCENEEAETVTAMASLSVGVKPAEKRPDEEPMEEEPPL,5.823908740944319
+CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O,MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDTVRCFSCHAAVDRWQYGDSAVGRHRKVSPNCRFINGFYLENSATQSTNSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRSESDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQEEKLCKICMDRNIAIVFVPCGHLVTCKQCAEAVDKCPMCYTVITFKQKIFMS,8.045757490560675
+OC(=O)c1cnc([nH]1)-c1ccccc1,MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC,3.8632794328435933
+CCCCc1ccc(NC(=O)N2CCN(CC2)c2ncccc2C(F)(F)F)cc1,MEQRASLDSEESESPPQENSCLDPPDRDPNCKPPPVKPHIFTTRSRTRLFGKGDSEEASPLDCPYEEGGLASCPIITVSSVLTIQRPGDGPASVRPSSQDSVSAGEKPPRLYDRRSIFDAVAQSNCQELESLLPFLQRSKKRLTDSEFKDPETGKTCLLKAMLNLHNGQNDTIALLLDVARKTDSLKQFVNASYTDSYYKGQTALHIAIERRNMTLVTLLVENGADVQAAANGDFFKKTKGRPGFYFGELPLSLAACTNQLAIVKFLLQNSWQPADISARDSVGNTVLHALVEVADNTVDNTKFVTSMYNEILILGAKLHPTLKLEEITNRKGLTPLALAASSGKIGVLAYILQREIHEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFFVYCLYMIIFTAAAYYRPVEGLPPYKLKNTVGDYFRVTGEILSVSGGVYFFFRGIQYFLQRRPSLKSLFVDSYSEILFFVQSLFMLVSVVLYFSQRKEYVASMVFSLAMGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYLVFLFGFSTAVVTLIEDGKNNSLPMESTPHKCRGSACKPGNSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGFTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSGRVSGRNWKNFALVPLLRDASTRDRHATQQEEVQLKHYTGSLKPEDAEVFKDSMVPGEK,5.864867348623225
+Cc1cccc2c3ccc(cc3c(=O)[nH]c12)C#N,FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED,3.3010299956639813
+NC1=NC2(CO1)c1cc(ccc1OCC21CCCO1)-c1cncnc1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,4.193141970481182
+COc1cc(OC)c(c(OC)c1)-c1ccc(cc1)-c1cn(nn1)C(=O)N1CCCCC1Cc1ccncc1,MPGMVLFGRRWAIASDDLVFPGFFELVVRVLWWIGILTLYLMHRGKLDCAGGALLSSYLIVLMILLAVVICTVSAIMCVSMRGTICNPGPRKSMSKLLYIRLALFFPEMVWASLGAAWVADGVQCDRTVVNGIIATVVVSWIIIAATVVSIIIVFDPLGGKMAPYSSAGPSHLDSHDSSQLLNGLKTAATSVWETRIKLLCCCIGKDDHTRVAFSSTAELFSTYFSDTDLVPSDIAAGLALLHQQQDNIRNNQEPAQVVCHAPGSSQEADLDAELENCHHYMQFAAAAYGWPLYIYRNPLTGLCRIGGDCCRSRTTDYDLVGGDQLNCHFGSILHTTGLQYRDFIHVSFHDKVYELPFLVALDHRKESVVVAVRGTMSLQDVLTDLSAESEVLDVECEVQDRLAHKGISQAARYVYQRLINDGILSQAFSIAPEYRLVIVGHSLGGGAAALLATMLRAAYPQVRCYAFSPPRGLWSKALQEYSQSFIVSLVLGKDVIPRLSVTNLEDLKRRILRVVAHCNKPKYKILLHGLWYELFGGNPNNLPTELDGGDQEVLTQPLLGEQSLLTRWSPAYSFSSDSPLDSSPKYPPLYPPGRIIHLQEEGASGRFGCCSAAHYSAKWSHEAEFSKILIGPKMLTDHMPDILMRALDSVVSDRAACVSCPAQGVSSVDVA,5.221848749616356
+CN1CCCCC1c1c([nH]c2ccccc12)-c1ccccc1,MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV,7.853871964321762
+NC1(CCOCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N,MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM,5.0
+CCc1c(N)ncnc1N1CCN(CC1)[C@@H](CN)c1ccc(Cl)cc1,MRRRRRRDGFYPAPDFRDREAEDMAGVFDIDLDQPEDAGSEDELEEGGQLNESMDHGGVGPYELGMEHCEKFEISETSVNRGPEKIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMIVRNAKDTAHTKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHDGTVTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPLLQSEEDVSQFDSKFTRQTPVDSPDDSTLSESANQVFLGFTYVAPSVLESVKEKFSFEPKIRSPRRFIGSPRTPVSPVKFSPGDFWGRGASASTANPQTPVEYPMETSGIEQMDVTMSGEASAPLPIRQPNSGPYKKQAFPMISKRPEHLRMNL,6.721246399047171
+Cn1cc(cn1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1,MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA,7.600326278518962
+NC(=O)c1nnc(Nc2cnn(CC3CC3)c2)cc1NCc1cccc2ccsc12,MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKASGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGLRKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQRPGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIMDLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVDISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFCKEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNPLGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPKEKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCRHEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQEFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGADGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFSGVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSLISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS,7.259637310505756
+Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,8.346787486224656
+C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccccc1F,MATTGTPTADRGDAAATDDPAARFQVQKHSWDGLRSIIHGSRKYSGLIVNKAPHDFQFVQKTDESGPHSHRLYYLGMPYGSRENSLLYSEIPKKVRKEALLLLSWKQMLDHFQATPHHGVYSREEELLRERKRLGVFGITSYDFHSESGLFLFQASNSLFHCRDGGKNGFMVSPMKPLEIKTQCSGPRMDPKICPADPAFFSFINNSDLWVANIETGEERRLTFCHQGLSNVLDDPKSAGVATFVIQEEFDRFTGYWWCPTASWEGSEGLKTLRILYEEVDESEVEVIHVPSPALEERKTDSYRYPRTGSKNPKIALKLAEFQTDSQGKIVSTQEKELVQPFSSLFPKVEYIARAGWTRDGKYAWAMFLDRPQQWLQLVLLPPALFIPSTENEEQRLASARAVPRNVQPYVVYEEVTNVWINVHDIFYPFPQSEGEDELCFLRANECKTGFCHLYKVTAVLKSQGYDWSEPFSPGEDEFKCPIKEEIALTSGEWEVLARHGSKIWVNEETKLVYFQGTKDTPLEHHLYVVSYEAAGEIVRLTTPGFSHSCSMSQNFDMFVSHYSSVSTPPCVHVYKLSGPDDDPLHKQPRFWASMMEAASCPPDYVPPEIFHFHTRSDVRLYGMIYKPHALQPGKKHPTVLFVYGGPQVQLVNNSFKGIKYLRLNTLASLGYAVVVIDGRGSCQRGLRFEGALKNQMGQVEIEDQVEGLQFVAEKYGFIDLSRVAIHGWSYGGFLSLMGLIHKPQVFKVAIAGAPVTVWMAYDTGYTERYMDVPENNQHGYEAGSVALHVEKLPNEPNRLLILHGFLDENVHFFHTNFLVSQLIRAGKPYQLQIYPNERHSIRCPESGEHYEVTLLHFLQEYL,4.0
+Fc1ccccc1Cn1nc(cc1-c1ccon1)-c1ncc(F)c(NC2CCOC2)n1,MFCTKLKDLKITGECPFSLLAPGQVPNESSEEAAGSSESCKATVPICQDIPEKNIQESLPQRKTSRSRVYLHTLAESICKLIFPEFERLNVALQRTLAKHKIKESRKSLEREDFEKTIAEQAVAAGVPVEVIKESLGEEVFKICYEEDENILGVVGGTLKDFLNSFSTLLKQSSHCQEAGKRGRLEDASILCLDKEDDFLHVYYFFPKRTTSLILPGIIKAAAHVLYETEVEVSLMPPCFHNDCSEFVNQPYLLYSVHMKSTKPSLSPSKPQSSLVIPTSLFCKTFPFHFMFDKDMTILQFGNGIRRLMNRRDFQGKPNFEEYFEILTPKINQTFSGIMTMLNMQFVVRVRRWDNSVKKSSRVMDLKGQMIYIVESSAILFLGSPCVDRLEDFTGRGLYLSDIPIHNALRDVVLIGEQARAQDGLKKRLGKLKATLEQAHQALEEEKKKTVDLLCSIFPCEVAQQLWQGQVVQAKKFSNVTMLFSDIVGFTAICSQCSPLQVITMLNALYTRFDQQCGELDVYKVETIGDAYCVAGGLHKESDTHAVQIALMALKMMELSDEVMSPHGEPIKMRIGLHSGSVFAGVVGVKMPRYCLFGNNVTLANKFESCSVPRKINVSPTTYRLLKDCPGFVFTPRSREELPPNFPSEIPGICHFLDAYQQGTNSKPCFQKKDVEDGNANFLGKASGID,7.0
+Nc1nnc(s1)S(N)(=O)=O,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,7.221848749616356
+CC[N+](CC)(CC)CCOc1ccc(\C=C\c2ccccc2)cc1,MRCSPGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA,7.3872161432802645
+COc1ccc(cc1)C1CCN(CC1)c1[nH]c(=O)[nH]c(=O)c1Cc1ccccc1,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,7.346787486224656
+CN1CCc2c(C1)sc1nc([nH]c(=O)c21)-c1cc(C)c(O)c(C)c1,MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF,6.327902142064283
+C[C@H](Nc1ncc(F)c(n1)N1[C@@H](CF)COC1=O)c1cn(c(C)n1)-c1ccc(Cl)cc1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.406713932979542
+CNCC(O)COc1cccc(c1)-c1nc(OCC2CCN(CC2)S(C)(=O)=O)c(C)c(n1)-c1c(C)noc1C,MAAAAAAVGPGAGGAGSAVPGGAGPCATVSVFPGARLLTIGDANGEIQRHAEQQALRLEVRAGPDSAGIALYSHEDVCVFKCSVSRETECSRVGKQSFIITLGCNSVLIQFATPNDFCSFYNILKTCRGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPSENMWNTGSTYNLSSGMAVAGMPTAYDLSSVIASGSSVGHNNLIPLANTGIVNHTHSRMGSIMSTGIVQGSSGAQGSGGGSTSAHYAVNSQFTMGGPAISMASPMSIPTNTMHYGS,7.0
+COc1ccc(cc1)C(=NNC(N)=S)c1cccc(c1)C(=O)c1ccc(O)cc1,MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM,5.210278306019078
+COc1ccc(cc1)-c1nc2cnc(NCc3ccc(Cl)c(Cl)c3)cc2n(CCNC(C)=O)c1=O,MAPDPVQTPDPASAQLRQMRYFTWEEVAQRSGREKERWLVIDRKVYNISDFSRRHPGGSRVISHYAGQDATDPFVAFHINKGLVRKYMNSLLIGELAPEQPSFEPTKNKALTDEFRELRATVERMGLMKANHLFFLFYLLHILLLDVAAWLTLWIFGTSLVPFTLCAVLLSTVQAQAGWLQHDFGHLSVFSTSTWNHLVHHFVIGHLKGAPASWWNHMHFQHHAKPNCFRKDPDINMHPLFFALGKVLSVELGKEKKKHMPYNHQHKYFFLIGPPALLPLYFQWYIFYFVVQRKKWVDLAWMLSFYVRVFFTYMPLLGLKGLLCLFFIVRFLESNWFVWVTQMNHIPMHIDHDRNVDWVSTQLQATCNVHQSAFNNWFSGHLNFQIEHHLFPTMPRHNYHKVAPLVQSLCAKYGIKYESKPLLTAFADIVYSLKESGQLWLDAYLHQ,7.522878745280337
+OCCOc1cc2N=C(CC(=O)Nc2cc1C#Cc1ccccc1)c1cccc(c1)-n1ccnc1,MGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSLIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFIFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVVAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAARASSSLGQGSGSQFVPTVCNGREVVDSTTSSL,7.1938200260161125
+COCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2[nH]1,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,8.267606240177031
+Cc1nc(OC[C@@H]2CN(CCO2)C(=O)OC(C)(C)C)sc1S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1,MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ,7.332575067012756
+CCOc1ccccc1C(=O)N(CC)CCN(C)c1cccc(n1)C(C)(C)O,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,5.0
+ONC(=O)c1nc2n(n1)c1ccc(Cl)cc1[nH]c2=O,MSTMHLLTFALLFSCSFARAACDPKIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLNATSVTHKPNAIQMALSVCEDLISSQVYAILVSHPPTPNDHFTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYNWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEARELEARVIILSASEDDAATVYRAAAMLNMTGSGYVWLVGEREISGNALRYAPDGIIGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFANYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGETEKPRGYQMSTRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFSPFGRFKVNSEEEEEDALTLSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLAAFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKRHKDARRKQMQLAFAAVNVWRKNLQDRKSGRAEPDPKKKATFRAITSTLASSFKRRRSSKDTSTGGGRGALQNQKDTVLPRRAIEREEGQLQLCSRHRES,5.958607314841775
+[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)CCOCC(COCP([O-])([O-])=O)Cn1ccc2c1nc[nH]c2=O,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,5.337242168318426
+CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCN(CC3)C(=O)c3ccc(COC(=O)N[C@@H](CCC(=O)N4CCN(CC4)c4cccc(c4)N=C4NCCCN4)C(O)=O)cc3)cc12,MRARPRPRPLWATVLALGALAGVGVGGPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCECSEEDYRPSQQDECSPREGQPVCSQRGECLCGQCVCHSSDFGKITGKYCECDDFSCVRYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTRTDTCMSSNGLLCSGRGKCECGSCVCIQPGSYGDTCEKCPTCPDACTFKKECVECKKFDRGALHDENTCNRYCRDEIESVKELKDTGKDAVNCTYKNEDDCVVRFQYYEDSSGKSILYVVEEPECPKGPDILVVLLSVMGAILLIGLAALLIWKLLITIHDRKEFAKFEEERARAKWDTANNPLYKEATSTFTNITYRGT,7.431798275933005
+Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARRFSIN,5.903089986991944
+CC(C)(O)COc1cc(-c2ccc(nc2)N2CCC(C)(CC2)NC(=O)c2[nH]c(=O)ccc2F)c2c(cnn2c1)C#N,HCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIMEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.675717544702307
+OC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1,MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ,5.866461091629782
+CCCCCCCC\C=C/CCCCCCCCNC(=O)c1nn(c(c1C)-c1ccccc1)-c1ccccc1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,4.3979400086720375
+CCOC(=O)c1cnc(N2CCN(CC2)C(=O)NS(=O)(=O)c2ccc(F)cc2)c(Cl)c1,MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM,6.327902142064283
+Cc1ccc(cc1)-c1noc2CCNCCc12,MMDVNSSGRPDLYGHLRSFLLPEVGRGLPDLSPDGGADPVAGSWAPHLLSEVTASPAPTWDAPPDNASGCGEQINYGRVEKVVIGSILTLITLLTIAGNCLVVISVCFVKKLRQPSNYLIVSLALADLSVAVAVMPFVSVTDLIGGKWIFGHFFCNVFIAMDVMCCTASIMTLCVISIDRYLGITRPLTYPVRQNGKCMAKMILSVWLLSASITLPPLFGWAQNVNDDKVCLISQDFGYTIYSTAVAFYIPMSVMLFMYYQIYKAARKSAAKHKFPGFPRVEPDSVIALNGIVKLQKEVEECANLSRLLKHERKNISIFKREQKAATTLGIIVGAFTVCWLPFFLLSTARPFICGTSCSCIPLWVERTFLWLGYANSLINPFIYAFFNRDLRTTYRSLLQCQYRNINRKLSAAGMHEALKLAERPERPEFVLRACTRRVLLRPEKRPPVSVWVLQSPDHHNWLADKMLTTVEKKVMIHD,6.070070439915412
+FC(F)(F)c1ccc(Nc2cc(=O)[nH]c3ccc(cc23)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,8.154901959985743
+FC(F)Oc1ccccc1CC(N1CCNCC1)c1ccccc1F,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,5.187086643357144
+ClCC(=O)c1ccccc1,MKRSLRKMWRPGEKKEPQGVVYEDVPDDTEDFKESLKVVFEGSAYGLQNFNKQKKLKRCDDMDTFFLHYAAAEGQIELMEKITRDSSLEVLHEMDDYGNTPLHCAVEKNQIESVKFLLSRGANPNLRNFNMMAPLHIAVQGMNNEVMKVLLEHRTIDVNLEGENGNTAVIIACTTNNSEALQILLKKGAKPCKSNKWGCFPIHQAAFSGSKECMEIILRFGEEHGYSRQLHINFMNNGKATPLHLAVQNGDLEMIKMCLDNGAQIDPVEKGRCTAIHFAATQGATEIVKLMISSYSGSVDIVNTTDGCHETMLHRASLFDHHELADYLISVGADINKIDSEGRSPLILATASASWNIVNLLLSKGAQVDIKDNFGRNFLHLTVQQPYGLKNLRPEFMQMQQIKELVMDEDNDGCTPLHYACRQGGPGSVNNLLGFNVSIHSKSKDKKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDEDGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEVVLTIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHSTEDKSCRDYYIEYNFKYLQCPLEFTKKTPTQDVIYEPLTALNAMVQNNRIELLNHPVCKEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMAFNSTGIINETSDHSEILDTTNSYLIKTCMILVFLSSIFGYCKEAGQIFQQKRNYFMDISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQRFENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPLLSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVLMNLLIGLAVGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKSTIVYPNKPRSGGMLFHIFCFLFCTGEIRQEIPNADKSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQKMEIISETEDDDSHCSFQDRFKKEQMEQRNSRWNTVLRAVKAKTHHLEP,7.698970004336019
+CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCN(CC(=O)N(C(C)C)C(C)C)CC1)c1ccc(Cl)c(Cl)c1,MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS,7.086186147616283
+CCN(CC)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2,MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK,5.366531544420414
+CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,6.9083330424043154
+C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc12)C(=O)NC(c1ccccc1)c1ccccc1,MLRAGAPTGDLPRAGEVHTGTTIMAVEFDGGVVMGSDSRVSAGEAVVNRVFDKLSPLHERIYCALSGSAADAQAVADMAAYQLELHGIELEEPPLVLAAANVVRNISYKYREDLSAHLMVAGWDQREGGQVYGTLGGMLTRQPFAIGGSGSTFIYGYVDAAYKPGMSPEECRRFTTDAIALAMSRDGSSGGVIYLVTITAAGVDHRVILGNELPKFYDE,5.3979400086720375
+COC1=C(OC)C(O)(CCn2cnc3c(N)ncnc23)OC1=O,MAQTPAFNKPKVELHVHLDGAIKPETILYYGRKRGIALPADTPEELQNIIGMDKPLSLPEFLAKFDYYMPAIAGCREAVKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVKAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDATLYNRLRQENMHFEVCPWSSYLTGAWKPDTEHPVVRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKNEMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYGMPSPASAEQCL,3.0969100130080562
+Cc1cccc(c1)C#Cc1ccc(CCC(O)=O)c(F)c1,MDLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSLVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALSAGRYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCYVGCLRALARSGLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWRKLGLITGAWSVVLNPLVTGYLGRGPGLKTVCAARTQGGKSQK,7.657577319177793
+CSc1sc(cc1-c1csc(Nc2ccc(cc2)C2CCCCC2)n1)C(N)=N,MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQHCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHNYCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKIIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL,6.958607314841775
+Cn1c(nnc1C1(CCC1)c1ccc(Cl)cc1)-c1ccc(cc1)C(=O)N1CCCC1,MERWPWPSGGAWLLVAARALLQLLRSDLRLGRPLLAALALLAALDWLCQRLLPPPAALAVLAAAGWIALSRLARPQRLPVATRAVLITGCDSGFGKETAKKLDSMGFTVLATVLELNSPGAIELRTCCSPRLRLLQMDLTKPGDISRVLEFTKAHTTSTGLWGLVNNAGHNEVVADAELSPVATFRSCMEVNFFGALELTKGLLPLLRSSRGRIVTVGSPAGDMPYPCLGAYGTSKAAVALLMDTFSCELLPWGVKVSIIQPGCFKTESVRNVGQWEKRKQLLLANLPQELLQAYGKDYIEHLHGQFLHSLRLAMSDLTPVVDAITDALLAARPRRRYYPGQGLGLMYFIHYYLPEGLRRRFLQAFFISHCLPRALQPGQPGTTPPQDAAQDPNLSPGPSPAVAR,5.3979400086720375
+CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(C=Cc2ccccc2)n1,MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV,6.920818753952375
+Clc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,5.657577319177793
+CCCCCC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(C)CC)C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO,MRLTVLCAVCLLPGSLALPLPQEAGGMSELQWEQAQDYLKRFYLYDSETKNANSLEAKLKEMQKFFGLPITGMLNSRVIEIMQKPRCGVPDVAEYSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLHFRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFDEDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGDPQNFKLSQDDIKGIQKLYGKRSNSRKK,1.3851027839668653
+CCn1c(=O)n(Cc2ccccc2)c2nc(Cc3cccs3)n(C)c2c1=O,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,6.119998611678231
+Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,8.823908740944319
+C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C,SGSWLRDVWDWICTVLTDFKTWLQSKLLPRIPGVPFLSCQRGYKGVWRGDGIMHTTCPCGAQITGHVKNGSMRIVGPKTCSNTWHGTFPINTYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFHYVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPACKPLLREEVTFMVGLNQYLVGSQLPCEPEPDVTVLTSMLTDPSHITAETAGRRLARGSPPSLASSSASQLSAPSLKATCTTRHDSPDADLIEANLLWRQEMGGNITRVESENKVVILDSFDPLQAEEDEREVSVPAEILRKSRKFPRAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPAKAPPIPPPRRKRTVVLTESTVSSALAELATKTFGSSGSSAVDSGTATAPPDQLPGDGDSGSDVESYSSMPPLEGEPGDPDLSDGSWSTMSEEASEDVVCC,5.318758762624412
+C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F,MSAIQAAWPSGTECIAKYNFHGTAEQDLPFCKGDVLTIVAVTKDPNWYKAKNKVGREGIIPANYVQKREGVKAGTKLSLMPWFHGKITREQAERLLYPPETGLFLVRESTNYPGDYTLCVSCDGKVEHYRIMYHASKLSIDEEVYFENLMQLVEHYTSDADGLCTRLIKPKVMEGTVAAQDEFYRSGWALNMKELKLLQTIGKGEFGDVMLGDYRGNKVAVKCIKNDATAQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFGLTKEASSTQDTGKLPVKWTAPEALREKKFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL,5.0
+CCc1c(nc2ccc(Cl)cn12)N(Cc1ccc(c(F)c1)C(F)(F)F)S(=O)(=O)c1ccc(nc1)N1CCOCC1,MSFEGARLSMRNRRNGTLDSTRTLYSSTSRSTDVSYSESDLVNFIQANFKKRECVFFTKDSKATENVCKCGYAQSQHIEGTQINSNEKWNYKKHTKEFPTDAFGDIQFETLGKKGKYIRLSCDTDAETLYELLTQHWHLKTPNLVISVTGGAKNFALKPRMRKIFSRLIYIAQSKGAWILTGGTHYGLMKYIGEVVRDNTISRNSEENIVAIGIAAWGMVSNRDTLLRNCDAEGYFSAQYIMDDFKRDPLYILDNNHTHLLLVDNGCHGHPTVEAKLRNQLEKYISERTIQDSNYGGKIPIVCFAQGGGRETLKAINTSIKSKIPCVVVEGSGQIADVIASLVEVEDVLTSSVVKEKLVRFLPRTVSRLPEEETESWIKWLKEILESSHLLTVIKMEEAGDEIVSNAISYALYKAFSTNEQDKDNWNGQLKLLLEWNQLDLANEEIFTNDRRWESADLQEVMFTALIKDRPKFVRLFLENGLNLRKFLTNDVLTELFSNHFSTLVYRNLQIAKNSYNDALLTFVWKLVANFRRGFRKEDRSSRDDIDVELHDVSPITRHPLQALFIWAILQNKKELSKVIWEQTRGCTLAALGASKLLKTLAKVKNDINAAGESEELANEYETRAVELFTECYSSDEDLAEQLLVYSCEAWGGSNCLELAVEATDQHFIAQPGVQNFLSKQWYGEISRDTKNWKIILCLFIIPLVGCGFVSFRKKPIDKHKKILWYYVAFFTSPFVVFAWNVVFYIAFLLLFAYVLLMDFHSVPHSPELVLYALVFVLFCDEVRQWYMNGVNYFTDLWNVMDTLGLFYFIAGIVFRLHPSNKTSLYSGRVIFCLDYIIFTLRLIHIFTVSRNLGPKIIMLQRMLIDVFFFLFLFAVWMVAFGVARQGILRQNEHRWRWIFRSVIYEPYLAMFGQVPSDVDGTTYDFAHCTFTGNESKPLCVELDEHNLPRFPEWITIPLVCIYMLSTNILLVNLLVAMFGYTVGTVQENNDQVWKFQRYFLVQEYCNRLNIPFPFVVFAYFYMVVKKCFGCCCREKHAEPSACCFRNEDNETLAWEGVMKENYLVKINTKANDTSQEMRHRFRQLDTKINDLKGLLKEIANKIK,7.06398920428479
+Cc1nnc([nH]1)-c1cc(F)c(C)c(c1)-c1ccc2c(NC(=O)C22CCOCC2)c1,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,8.096910013008056
+C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl,MLPFAPQDEPWDREMEVFSGGGASSGEVNGLKMVDEPMEEGEADSCHDEGVVKEIPITHHVKEGYEKADPAQFELLKVLGQGSFGKVFLVRKKTGPDAGQLYAMKVLKKASLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDVFTRLSKEVLFTEEDVKFYLAELALALDHLHQLGIVYRDLKPENILLDEIGHIKLTDFGLSKESVDQEKKAYSFCGTVEYMAPEVVNRRGHSQSADWWSYGVLMFEMLTGTLPFQGKDRNETMNMILKAKLGMPQFLSAEAQSLLRMLFKRNPANRLGSEGVEEIKRHLFFANIDWDKLYKREVQPPFKPASGKPDDTFCFDPEFTAKTPKDSPGLPASANAHQLFKGFSFVATSIAEEYKITPITSANVLPIVQINGNAAQFGEVYELKEDIGVGSYSVCKRCIHATTNMEFAVKIIDKSKRDPSEEIEILMRYGQHPNIITLKDVFDDGRYVYLVTDLMKGGELLDRILKQKCFSEREASDILYVISKTVDYLHCQGVVHRDLKPSNILYMDESASADSIRICDFGFAKQLRGENGLLLTPCYTANFVAPEVLMQQGYDAACDIWSLGVLFYTMLAGYTPFANGPNDTPEEILLRIGNGKFSLSGGNWDNISDGAKDLLSHMLHMDPHQRYTAEQILKHSWITHRDQLPNDQPKRNDVSHVVKGAMVATYSALTHKTFQPVLEPVAASSLAQRRSMKKRTSTGL,5.0
+CNC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,4.6020599913279625
+OC[C@@H](Nc1ncnc2sc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,6.187086643357144
+COc1cc2ncnc(N3CC[C@H](C3)Oc3cccc4ccccc34)c2cc1OC,MRRDERDAKAMRSLQPPDGAGSPPESLRNGYVKSCVSPLRQDPPRGFFFHLCRFCNVELRPPPASPQQPRRCSPFCRARLSLGALAAFVLALLLGAEPESWAAGAAWLRTLLSVCSHSLSPLFSIACAFFFLTCFLTRTKRGPGPGRSCGSWWLLALPACCYLGDFLVWQWWSWPWGDGDAGSAAPHTPPEAAAGRLLLVLSCVGLLLTLAHPLRLRHCVLVLLLASFVWWVSFTSLGSLPSALRPLLSGLVGGAGCLLALGLDHFFQIREAPLHPRLSSAAEEKVPVIRPRRRSSCVSLGETAASYYGSCKIFRRPSLPCISREQMILWDWDLKQWYKPHYQNSGGGNGVDLSVLNEARNMVSDLLTDPSLPPQVISSLRSISSLMGAFSGSCRPKINPLTPFPGFYPCSEIEDPAEKGDRKLNKGLNRNSLPTPQLRRSSGTSGLLPVEQSSRWDRNNGKRPHQEFGISSQGCYLNGPFNSNLLTIPKQRSSSVSLTHHVGLRRAGVLSSLSPVNSSNHGPVSTGSLTNRSPIEFPDTADFLNKPSVILQRSLGNAPNTPDFYQQLRNSDSNLCNSCGHQMLKYVSTSESDGTDCCSGKSGEEENIFSKESFKLMETQQEEETEKKDSRKLFQEGDKWLTEEAQSEQQTNIEQEVSLDLILVEEYDSLIEKMSNWNFPIFELVEKMGEKSGRILSQVMYTLFQDTGLLEIFKIPTQQFMNYFRALENGYRDIPYHNRIHATDVLHAVWYLTTRPVPGLQQIHNGCGTGNETDSDGRINHGRIAYISSKSCSNPDESYGCLSSNIPALELMALYVAAAMHDYDHPGRTNAFLVATNAPQAVLYNDRSVLENHHAASAWNLYLSRPEYNFLLHLDHVEFKRFRFLVIEAILATDLKKHFDFLAEFNAKANDVNSNGIEWSNENDRLLVCQVCIKLADINGPAKVRDLHLKWTEGIVNEFYEQGDEEANLGLPISPFMDRSSPQLAKLQESFITHIVGPLCNSYDAAGLLPGQWLEAEEDNDTESGDDEDGEELDTEDEEMENNLNPKPPRRKSRRRIFCQLMHHLTENHKIWKEIVEEEEKCKADGNKLQVENSSLPQADEIQVIEEADEEE,7.251811972993799
+COc1cnc(OCc2cn(nn2)-c2cccc(C)c2)nc1,MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPINGMGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVPAHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT,8.045757490560675
+CC(C)c1ccccc1OCC(=O)N1C[C@@H]2CN(C[C@H]2C1)C(=O)c1ccc2[nH]nnc2c1,MKSNQERSNECLPPKKREIPATSRSSEEKAPTLPSDNHRVEGTAWLPGNPGGRGHGGGRHGPAGTSVELGLQQGIGLHKALSTGLDYSPPSAPRSVPVATTLPAAYATPQPGTPVSPVQYAHLPHTFQFIGSSQYSGTYASFIPSQLIPPTANPVTSAVASAAGATTPSQRSQLEAYSTLLANMGSLSQTPGHKAEQQQQQQQQQQQQHQHQQQQQQQQQQQQQQHLSRAPGLITPGSPPPAQQNQYVHISSSPQNTGRTASPPAIPVHLHPHQTMIPHTLTLGPPSQVVMQYADSGSHFVPREATKKAESSRLQQAIQAKEVLNGEMEKSRRYGAPSSADLGLGKAGGKSVPHPYESRHVVVHPSPSDYSSRDPSGVRASVMVLPNSNTPAADLEVQQATHREASPSTLNDKSGLHLGKPGHRSYALSPHTVIQTTHSASEPLPVGLPATAFYAGTQPPVIGYLSGQQQAITYAGSLPQHLVIPGTQPLLIPVGSTDMEASGAAPAIVTSSPQFAAVPHTFVTTALPKSENFNPEALVTQAAYPAMVQAQIHLPVVQSVASPAAAPPTLPPYFMKGSIIQLANGELKKVEDLKTEDFIQSAEISNDLKIDSSTVERIEDSHSPGVAVIQFAVGEHRAQVSVEVLVEYPFFVFGQGWSSCCPERTSQLFDLPCSKLSVGDVCISLTLKNLKNGSVKKGQPVDPASVLLKHSKADGLAGSRHRYAEQENGINQGSAQMLSENGELKFPEKMGLPAAPFLTKIEPSKPAATRKRRWSAPESRKLEKSEDEPPLTLPKPSLIPQEVKICIEGRSNVGK,7.721246399047171
+CO[C@@H](C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)c1ccccc1,MALLDVCGAPRGQRPESALPVAGSGRRSDPGHYSFSMRSPELALPRGMQPTEFFQSLGGDGERNVQIEMAHGTTTLAFKFQHGVIAAVDSRASAGSYISALRVNKVIEINPYLLGTMSGCAADCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMCQYRGMGLSMGSMICGWDKKGPGLYYVDEHGTRLSGNMFSTGSGNTYAYGVMDSGYRPNLSPEEAYDLGRRAIAYATHRDSYSGGVVNMYHMKEDGWVKVESTDVSDLLHQYREANQ,7.301029995663981
+CCOC(=O)[C-](\N=[NH+]\c1ccc(F)cc1)C(=O)c1ccc(cc1)[N+]([O-])=O,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,4.301029995663981
+CCn1cc(C(=O)Nc2ccc(Oc3cc(cn4nccc34)-c3cnco3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O,MKAPAVLAPGILVLLFTLVQRSNGECKEALAKSEMNVNMKYQLPNFTAETPIQNVILHEHHIFLGATNYIYVLNEEDLQKVAEYKTGPVLEHPDCFPCQDCSSKANLSGGVWKDNINMALVVDTYYDDQLISCGSVNRGTCQRHVFPHNHTADIQSEVHCIFSPQIEEPSQCPDCVVSALGAKVLSSVKDRFINFFVGNTINSSYFPDHPLHSISVRRLKETKDGFMFLTDQSYIDVLPEFRDSYPIKYVHAFESNNFIYFLTVQRETLDAQTFHTRIIRFCSINSGLHSYMEMPLECILTEKRKKRSTKKEVFNILQAAYVSKPGAQLARQIGASLNDDILFGVFAQSKPDSAEPMDRSAMCAFPIKYVNDFFNKIVNKNNVRCLQHFYGPNHEHCFNRTLLRNSSGCEARRDEYRTEFTTALQRVDLFMGQFSEVLLTSISTFIKGDLTIANLGTSEGRFMQVVVSRSGPSTPHVNFLLDSHPVSPEVIVEHTLNQNGYTLVITGKKITKIPLNGLGCRHFQSCSQCLSAPPFVQCGWCHDKCVRSEECLSGTWTQQICLPAIYKVFPNSAPLEGGTRLTICGWDFGFRRNNKFDLKKTRVLLGNESCTLTLSESTMNTLKCTVGPAMNKHFNMSIIISNGHGTTQYSTFSYVDPVITSISPKYGPMAGGTLLTLTGNYLNSGNSRHISIGGKTCTLKSVSNSILECYTPAQTISTEFAVKLKIDLANRETSIFSYREDPIVYEIHPTKSFISGGSTITGVGKNLNSVSVPRMVINVHEAGRNFTVACQHRSNSEIICCTTPSLQQLNLQLPLKTKAFFMLDGILSKYFDLIYVHNPVFKPFEKPVMISMGNENVLEIKGNDIDPEAVKGEVLKVGNKSCENIHLHSEAVLCTVPNDLLKLNSELNIEWKQAISSTVLGKVIVQPDQNFTGLIAGVVSISTALLLLLGFFLWLKKRKQIKDLGSELVRYDARVHTPHLDRLVSARSVSPTTEMVSNESVDYRATFPEDQFPNSSQNGSCRQVQYPLTDMSPILTSGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVKCVAPYPSLLSSEDNADDEVDTRPASFWETS,8.0
+CN1CCc2nc(N3CCC(CC3)Oc3ccc(F)cc3F)c(NCC(F)F)nc2C1,MNASAASLNDSQVVVVAAEGAAAAATAAGGPDTGEWGPPAAAALGAGGGANGSLELSSQLSAGPPGLLLPAVNPWDVLLCVSGTVIAGENALVVALIASTPALRTPMFVLVGSLATADLLAGCGLILHFVFQYLVPSETVSLLTVGFLVASFAASVSSLLAITVDRYLSLYNALTYYSRRTLLGVHLLLAATWTVSLGLGLLPVLGWNCLAERAACSVVRPLARSHVALLSAAFFMVFGIMLHLYVRICQVVWRHAHQIALQQHCLAPPHLAATRKGVGTLAVVLGTFGASWLPFAIYCVVGSHEDPAVYTYATLLPATYNSMINPIIYAFRNQEIQRALWLLLCGCFQSKVPFRSRSPSEV,3.0
+c1nc2ccccc2[nH]1,MAGGRHRRVVGTLHLLLLVAALPWASRGVSPSASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKTVSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL,3.8601209135987635
+NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccccc1Cl)c1ccccc1,MQTIKCVVVGDGAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRCVLL,5.131003097512864
+CN(O)C(=O)c1nn(C)c-2c1CCc1cnc(NC3CCCC3)nc-21,METGFPAIMYPGSFIGGWGEEYLSWEGPGLPDFVFQQQPVESEAMHCSNPKSGVVLATVARGPDACQILTRAPLGQDPPQRTVLGLLTANGQYRRTCGQGITRIRCYSGSENAFPPAGKKALPDCGVQEPPKQGFDIYMDELEQGDRDSCSVREGMAFEDVYEVDTGTLKSDLHFLLDFNTVSPMLVDSSLLSQSEDISSLGTDVINVTEYAEEIYQYLREAEIRHRPKAHYMKKQPDITEGMRTILVDWLVEVGEEYKLRAETLYLAVNFLDRFLSCMSVLRGKLQLVGTAAMLLASKYEEIYPPEVDEFVYITDDTYTKRQLLKMEHLLLKVLAFDLTVPTTNQFLLQYLRRQGVCVRTENLAKYVAELSLLEADPFLKYLPSLIAAAAFCLANYTVNKHFWPETLAAFTGYSLSEIVPCLSELHKAYLDIPHRPQQAIREKYKASKYLCVSLMEPPAVLLLQ,6.756961951313706
+Cc1c(NC(=O)c2cc(CNCCNS(C)(=O)=O)cn3cnnc23)cccc1-c1ccc2OCCOc2c1,MRIFAVFIFMTYWHLLNAFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYNKINQRILVVDPVTSEHELTCQAEGYPKAEVIWTSSDHQVLSGKTTTTNSKREEKLFNVTSTLRINTTTNEIFYCTFRRLDPEENHTAELVIPELPLAHPPNERTHLVILGAILLCLGVALTFIFRLRKGRMMDVKKCGIQDTNSKKQSDTHLEET,6.005243055412372
+O=c1[nH]oc2CNCCc12,MASSLPWLCIILWLENALGKLEVEGNFYSENVSRILDNLLEGYDNRLRPGFGGAVTEVKTDIYVTSFGPVSDVEMEYTMDVFFRQTWTDERLKFGGPTEILSLNNLMVSKIWTPDTFFRNGKKSIAHNMTTPNKLFRIMQNGTILYTMRLTINADCPMRLVNFPMDGHACPLKFGSYAYPKSEIIYTWKKGPLYSVEVPEESSSLLQYDLIGQTVSSETIKSNTGEYVIMTVYFHLQRKMGYFMIQIYTPCIMTVILSQVSFWINKESVPARTVFGITTVLTMTTLSISARHSLPKVSYATAMDWFIAVCFAFVFSALIEFAAVNYFTNLQTQKAKRKAQFAAPPTVTISKATEPLEAEIVLHPDSKYHLKKRITSLSLPIVSSSEANKVLTRAPILQSTPVTPPPLSPAFGGTSKIDQYSRILFPVAFAGFNLVYWVVYLSKDTMEVSSSVE,6.990039468529402
+CC(NC1CCCC1)C(=O)c1cccc(c1)[N+]([O-])=O,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,7.0
+CNC(=O)CN1CCC(CC1)n1nc(C)c(Nc2ncc(Cl)c(n2)-c2cnn3ccccc23)c1C,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,5.0
+COc1ccc(F)cc1-c1ccnc(Nc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)n1,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,8.045757490560675
+COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)NO,MPGVARLPLLLGLLLLPRPGRPLDLADYTYDLAEEDDSEPLNYKDPCKAAAFLGDIALDEEDLRAFQVQQAVDLRRHTARKSSIKAAVPGNTSTPSCQSTNGQPQRGACGRWRGRSRSRRAATSRPERVWPDGVIPFVIGGNFTGSQRAVFRQAMRHWEKHTCVTFLERTDEDSYIVFTYRPCGCCSYVGRRGGGPQAISIGKNCDKFGIVVHELGHVVGFWHEHTRPDRDRHVSIVRENIQPGQEYNFLKMEPQEVESLGETYDFDSIMHYARNTFSRGIFLDTIVPKYEVNGVKPPIGQRTRLSKGDIAQARKLYKCPACGETLQDSTGNFSSPEYPNGYSAHMHCVWRISVTPGEKIILNFTSLDLYRSRLCWYDYVEVRDGFWRKAPLRGRFCGSKLPEPIVSTDSRLWVEFRSSSNWVGKGFFAVYEAICGGDVKKDYGHIQSPNYPDDYRPSKVCIWRIQVSEGFHVGLTFQSFEIERHDSCAYDYLEVRDGHSESSTLIGRYCGYEKPDDIKSTSSRLWLKFVSDGSINKAGFAVNFFKEVDECSRPNRGGCEQRCLNTLGSYKCSCDPGYELAPDKRRCEAACGGFLTKLNGSITSPGWPKEYPPNKNCIWQLVAPTQYRISLQFDFFETEGNDVCKYDFVEVRSGLTADSKLHGKFCGSEKPEVITSQYNNMRVEFKSDNTVSKKGFKAHFFSDKDECSKDNGGCQQDCVNTFGSYECQCRSGFVLHDNKHDCKEAGCDHKVTSTSGTITSPNWPDKYPSKKECTWAISSTPGHRVKLTFMEMDIESQPECAYDHLEVFDGRDAKAPVLGRFCGSKKPEPVLATGSRMFLRFYSDNSVQRKGFQASHATECGGQVRADVKTKDLYSHAQFGDNNYPGGVDCEWVIVAEEGYGVELVFQTFEVEEETDCGYDYMELFDGYDSTAPRLGRYCGSGPPEEVYSAGDSVLVKFHSDDTITKKGFHLRYTSTKFQDTLHSRK,6.853871964321762
+FC1(CNCc2cccc(n2)-c2cc[nH]n2)CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,8.958607314841775
+CC(C)=CCC\C(C)=C/COC(=O)c1cccc(C)c1,MKRSLRRVLRPEERKEVQGVVYRGVGKDMDCSKESFKVDIEGDMCRLEAFIKNRRKLSKYEDENLCLLHHAAAEGQVELMQLIINGSSCEALNVMDDYGNTPLHWAAEKNQVESVKFLLSQGANPNLRNRNMMAPLHIAVQGMYNEVIKVLTEHKATNINLEGENGNTALMSTCAKDNSEALQILLEKGAKLCKSNKWGDYPVHQAAFSGAKRCMELILAYGEKTGYSREAHINFVNHKKASPLHLAVQSGDLDMIKMCLDSGAHIDMMENAKCMALHFAATQGATDIVKLMISSYTGSSDIVNAVDGNQETLLHRASLFDHHDLADYLISVGADINSTDSEGRSPLILATASASWNIVNLLLSKGAKVDIKDHLGRNFLHLTVQQPYGLRNLRPEFLQMQHIKELVMDEDNDGCTPLHYACRQGAPVSVNNLLRFNVSVHSKSKDKKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDEEGNTALHFAAREGHAKAVAMLLSYNADILLNKKQASFLHIALHNKRKEVVLTTIRSKRWDECLQVFTHDSPSNRCPIMEMVEYLPECMKVLLDFCMIPSTEDKSCQDYHIEYNFKYLQCPLSMTKKVTPTQDVIYEPLTILNVMVQHNRIELLNHPVCREYLLMKWCAYGFRAHMMNLGSYCLGLIPMTLLVVKIQPGMAFNSTGIINETISTHEERINTLNSFPLKICMILVFLSSIFGYCKEVVQIFQQKRNYFLDYNNALEWVIYTTSMIFVLPLFLDIPAYMQWQCGAIAIFFYWMNFLLYLQRFENCGIFIVMLEVIFKTLLRSTGVFIFLLLAFGLSFYVLLNFQDAFSTPLLSLIQTFSMMLGDINYRDAFLEPLFRNELAYPVLTFGQLIAFTMFVPIVLMNLLIGLAVGDIAEVQKHASLKRIAMQVELHTNLEKKLPFWYLRKVDQRSTIVYPNRPRHGRMLRFFHYFLSMQETRQEAPNIDTCLEMEILKQKYRLKDLTSLLEKQHELIKLIIQKMEIISETEDEDNHCSFQDRFKKERLEQMHSKWNFVLNAVKTKTHCSISHPDI,6.853871964321762
+Oc1c2[C@H]3CC[C@H](C3)n2c(=O)n1-c1ccc([N+]([O-])=O)c2ccccc12,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,5.886056647693163
+CCCCS(=O)(=O)N1CCC(CC1)[C@@H](NS(=O)(=O)c1ccc(s1)-c1ccc(OCC)cc1)C(O)=O,MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC,8.397940008672037
+CCC1C2CC(Oc3ccc(cn3)C(F)(F)F)C(C2)N1C(=O)c1nc(C)ccc1-n1nccn1,MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW,6.286509456906058
+CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O,MMFSGFNADYEASSSRCSSASPAGDSLSYYHSPADSFSSMGSPVNAQDFCTDLAVSSANFIPTVTAISTSPDLQWLVQPALVSSVAPSQTRAPHPFGVPAPSAGAYSRAGVVKTMTGGRAQSIGRRGKVEQLSPEEEEKRRIRRERNKMAAAKCRNRRRELTDTLQAETDQLEDEKSALQTEIANLLKEKEKLEFILAAHRPACKIPDDLGFPEEMSVASLDLTGGLPEVATPESEEAFTLPLLNDPEPKPSVEPVKSISSMELKTEPFDDFLFPASSRPSGSETARSVPDMDLSGSFYAADWEPLHSGSLGMGPMATELEPLCTPVVTCTPSCTAYTSSFVFTYPEADSFPSCAAAHRKGSSSNEPSSDSLSSPTLLAL,4.0
+CCOc1ccc(cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2cnn(C3CCCC3)c2c1)S(=O)(=O)N1CCN(C)CC1,MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,6.522878745280337
+C[C@H](N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N1CCOCC1,MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK,8.221848749616356
+CN1CCN(CC1)C1=Cc2cc(Cl)ccc2C(=CC#N)c2ccccc12,MMDVNSSGRPDLYGHLRSLILPEVGRGLQDLSPDGGAHPVVSSWMPHLLSGFLEVTASPAPTWDAPPDNVSGCGEQINYGRVEKVVIGSILTLITLLTIAGNCLVVISVCFVKKLRQPSNYLIVSLALADLSVAVAVMPFVSVTDLIGGKWIFGHFFCNVFIAMDVMCCTASIMTLCVISIDRYLGITRPLTYPVRQNGKCMAKMILSVWLLSASITLPPLFGWAQNVNDDKVCLISQDFGYTIYSTAVAFYIPMSVMLFMYYQIYKAARKSAAKHKFPGFPRVQPESVISLNGVVKLQKEVEECANLSRLLKHERKNISIFKREQKAATTLGIIVGAFTVCWLPFFLLSTARPFICGTSCSCIPLWVERTCLWLGYANSLINPFIYAFFNRDLRTTYRSLLQCQYRNINRKLSAAGMHEALKLAERPERSEFVLQNSDHCGKKGHDT,8.55284196865778
+CN1Cc2c(ncn2-c2ccc(Cl)cc2C1=O)C(=O)OC(C)(C)C,MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDYTLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRLSLSFRLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFGRGPQRQKKLAEKTAKAKNDRSKSESNRVDAHGNILLTSLEVHNEMNEVSGGIGDTRNSAISFDNSGIQYRKQSMPREGHGRFLGDRSLPHKKTHLRRRSSQLKIKIPDLTDVNAIDRWSRIVFPFTFSLFNLVYWLYYVN,8.397940008672037
+COc1ccc(cc1)C(=O)NCCCNc1nc2cc(C)cc(C)c2cc1C#N,MQRSPLEKASVVSKLFFSWTRPILRKGYRQRLELSDIYQIPSVDSADNLSEKLEREWDRELASKKNPKLINALRRCFFWRFMFYGIFLYLGEVTKAVQPLLLGRIIASYDPDNKEERSIAIYLGIGLCLLFIVRTLLLHPAIFGLHHIGMQMRIAMFSLIYKKTLKLSSRVLDKISIGQLVSLLSNNLNKFDEGLALAHFVWIAPLQVALLMGLIWELLQASAFCGLGFLIVLALFQAGLGRMMMKYRDQRAGKISERLVITSEMIENIQSVKAYCWEEAMEKMIENLRQTELKLTRKAAYVRYFNSSAFFFSGFFVVFLSVLPYALIKGIILRKIFTTISFCIVLRMAVTRQFPWAVQTWYDSLGAINKIQDFLQKQEYKTLEYNLTTTEVVMENVTAFWEEGFGELFEKAKQNNNNRKTSNGDDSLFFSNFSLLGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMVIMGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLQPDFSSKLMGCDSFDQFSAERRNSILTETLHRFSLEGDAPVSWTETKKQSFKQTGEFGEKRKNSILNPINSIRKFSIVQKTPLQMNGIEEDSDEPLERRLSLVPDSEQGEAILPRISVISTGPTLQARRRQSVLNLMTHSVNQGQNIHRKTTASTRKVSLAPQANLTELDIYSRRLSQETGLEISEEINEEDLKECFFDDMESIPAVTTWNTYLRYITVHKSLIFVLIWCLVIFLAEVAASLVVLWLLGNTPLQDKGNSTHSRNNSYAVIITSTSSYYVFYIYVGVADTLLAMGFFRGLPLVHTLITVSKILHHKMLHSVLQAPMSTLNTLKAGGILNRFSKDIAILDDLLPLTIFDFIQLLLIVIGAIAVVAVLQPYIFVATVPVIVAFIMLRAYFLQTSQQLKQLESEGRSPIFTHLVTSLKGLWTLRAFGRQPYFETLFHKALNLHTANWFLYLSTLRWFQMRIEMIFVIFFIAVTFISILTTGEGEGRVGIILTLAMNIMSTLQWAVNSSIDVDSLMRSVSRVFKFIDMPTEGKPTKSTKPYKNGQLSKVMIIENSHVKKDDIWPSGGQMTVKDLTAKYTEGGNAILENISFSISPGQRVGLLGRTGSGKSTLLSAFLRLLNTEGEIQIDGVSWDSITLQQWRKAFGVIPQKVFIFSGTFRKNLDPYEQWSDQEIWKVADEVGLRSVIEQFPGKLDFVLVDGGCVLSHGHKQLMCLARSVLSKAKILLLDEPSAHLDPVTYQIIRRTLKQAFADCTVILCEHRIEAMLECQQFLVIEENKVRQYDSIQKLLNERSLFRQAISPSDRVKLFPHRNSSKCKSKPQIAALKEETEEEVQDTRL,5.36997914888659
+ONC(=O)C1(CC2CCC(C1)O2)NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPVVKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVSTLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQFWAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEPGFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC,8.3767507096021
+O=c1cc(C2CCNCC2)n2ncc(-c3noc(n3)C3CCCC3)c2[nH]1,MDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP,7.853871964321762
+Fc1c(Cl)cccc1N1CCN(CCN2CCC(CC2)C(F)(F)F)C1=O,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,7.400007822415902
+COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1ccc(Cl)cc1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,5.616184634019569
+CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O,MAEAMDLGKDPNGPTHSSTLFVRDDGSSMSFYVRPSPAKRRLSTLILHGGGTVCRVQEPGAVLLAQPGEALAEASGDFISTQYILDCVERNERLELEAYRLGPASAADTGSEAKPGALAEGAAEPEPQRHAGRIAFTDADDVAILTYVKENARSPSSVTGNALWKAMEKSSLTQHSWQSLKDRYLKHLRGQEHKYLLGDAPVSPSSQKLKRKAEEDPEAADSGEPQNKRTPDLPEEEYVKEEIQENEEAVKKMLVEATREFEEVVVDESPPDFEIHITMCDDDPPTPEEDSETQPDEEEEEEEEKVSQPEVGAAIKIIRQLMEKFNLDLSTVTQAFLKNSGELEATSAFLASGQRADGYPIWSRQDDIDLQKDDEDTREALVKKFGAQNVARRIEFRKK,5.698970004336019
+Cn1cc(cn1)-c1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(c1)C#C,MRWVWALLKNASLAGAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDGSTNPAHPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPTPQPGTGGTPLAGFGYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHYQTIQEAGDWCVPSTEPKNTSTYRVS,7.107905397309519
+FC(F)c1cn(c2ccc(cc12)N1CCNCC1)S(=O)(=O)c1cccc(F)c1,MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN,7.886056647693163
+NS(=O)(=O)c1c(ccc(N2CC3C(CO)C3C2)c1-c1nnn[nH]1)C(F)(F)F,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,8.290730039024169
+CCCc1cc([nH]n1)C(=O)N1CCC(C1)c1cc(cc(C)n1)-c1cnn(C)c1,MAGVGPGGYAAEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRLDFLDQLAKFWELQGSTLKIPVVERKILDLYALSKIVASKGGFEMVTKEKKWSKVGSRLGYLPGKGTGSLLKSHYERILYPYELFQSGVSLMGVQMPNLDLKEKVEPEVLSTDTQTSPEPGTRMNILPKRTRRVKTQSESGDVSRNTELKKLQIFGAGPKVVGLAMGTKDKEDEVTRRRKVTNRSDAFNMQMRQRKGTLSVNFVDLYVCMFCGRGNNEDKLLLCDGCDDSYHTFCLIPPLPDVPKGDWRCPKCVAEECSKPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCTADWLPIGRQCVNHYRRLRRHCVFSHEELIFKMAADPECLDVGLAAMVCKELTLMTEEETRLRESVVQMGVLMSEEEVFELVPDDERQCSACRTTCFLSALTCSCNPERLVCLYHPTDLCPCPMQKKCLRYRYPLEDLPSLLYGVKVRAQSYDTWVSRVTEALSANFNHKKDLIELRVMLEDAEDRKYPENDLFRKLRDAVKEAETCASVAQLLLSKKQKHRQSPDSGRTRTKLTVEELKAFVQQLFSLPCVISQARQVKNLLDDVEEFHERAQEAMMDETPDSSKLQMLIDMGSSLYVELPELPRLKQELQQARWLDEVRLTLSDPQQVTLDVMKKLIDSGVGLAPHHAVEKAMAELQELLTVSERWEEKAKVCLQARPRHSVASLESIVNEAKNIPAFLPNVLSLKEALQKAREWTAKVEAIQSGSNYAYLEQLESLSAKGRPIPVRLEALPQVESQVAAARAWRERTGRTFLKKNSSHTLLQVLSPRTDIGVYGSGKNRRKKVKELIEKEKEKDLDLEPLSDLEEGLEETRDTAMVVAVFKEREQKEIEAMHSLRAANLAKMTMVDRIEEVKFCICRKTASGFMLQCELCKDWFHNSCVPLPKSSSQKKGSSWQAKEVKFLCPLCMRSRRPRLETILSLLVSLQKLPVRLPEGEALQCLTERAMSWQDRARQALATDELSSALAKLSVLSQRMVEQAAREKTEKIISAELQKAAANPDLQGHLPSFQQSAFNRVVSSVSSSPRQTMDYDDEETDSDEDIRETYGYDMKDTASVKSSSSLEPNLFCDEEIPIKSEEVVTHMWTAPSFCAEHAYSSASKSCSQGSSTPRKQPRKSPLVPRSLEPPVLELSPGAKAQLEELMMVGDLLEVSLDETQHIWRILQATHPPSEDRFLHIMEDDSMEEKPLKVKGKDSSEKKRKRKLEKVEQLFGEGKQKSKELKKMDKPRKKKLKLGADKSKELNKLAKKLAKEEERKKKKEKAAAAKVELVKESTEKKREKKVLDIPSKYDWSGAEESDDENAVCAAQNCQRPCKDKVDWVQCDGGCDEWFHQVCVGVSPEMAENEDYICINCAKKQGPVSPGPAPPPSFIMSYKLPMEDLKETS,9.267606240177031
+OS([O-])=O,MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF,1.7447274948966938
+COc1ccc(cc1)-n1c(O)c2C3CCCN3C(C(=O)c3ccccc3)c2c1O,MDDIADRMRMDAGEVTLVNHNSVFKTHLLPQTGFPEDQLSLSDQQILSSRQGHLDRSFTCSTRSAAYNPSYYSDNPSSDSFLGSGDLRTFGQSANGQWRNSTPSSSSSLQKSRNSRSLYLETRKTSSGLSNSFAGKSNHHCHVSAYEKSFPIKPVPSPSWSGSCRRSLLSPKKTQRRHVSTAEETVQEEEREIYRQLLQMVTGKQFTIAKPTTHFPLHLSRCLSSSKNTLKDSLFKNGNSCASQIIGSDTSSSGSASILTNQEQLSHSVYSLSSYTPDVAFGSKDSGTLHHPHHHHSVPHQPDNLAASNTQSEGSDSVILLKVKDSQTPTPSSTFFQAELWIKELTSVYDSRARERLRQIEEQKALALQLQNQRLQEREHSVHDSVELHLRVPLEKEIPVTVVQETQKKGHKLTDSEDEFPEITEEMEKEIKNVFRNGNQDEVLSEAFRLTITRKDIQTLNHLNWLNDEIINFYMNMLMERSKEKGLPSVHAFNTFFFTKLKTAGYQAVKRWTKKVDVFSVDILLVPIHLGVHWCLAVVDFRKKNITYYDSMGGINNEACRILLQYLKQESIDKKRKEFDTNGWQLFSKKSQEIPQQMNGSDCGMFACKYADCITKDRPINFTQQHMPYFRKRMVWEILHRKLL,4.958607314841775
+Nc1ccc(cn1)-c1ccc(CC2CCNCC2)c(c1-c1nnn[nH]1)S(N)(=O)=O,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,7.605548319173784
+CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2,MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV,6.467245621007502
+CC(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl,MPPAVGGPVGYTPPDGGWGWAVVIGAFISIGFSYAFPKSITVFFKEIEGIFHATTSEVSWISSIMLAVMYGGGPISSILVNKYGSRIVMIVGGCLSGCGLIAASFCNTVQQLYVCIGVIGGLGLAFNLNPALTMIGKYFYKRRPLANGLAMAGSPVFLCTLAPLNQVFFGIFGWRGSFLILGGLLLNCCVAGALMRPIGPKPTKAGKDKSKASLEKAGKSGVKKDLHDANTDLIGRHPKQEKRSVFQTINQFLDLTLFTHRGFLLYLSGNVIMFFGLFAPLVFLSSYGKSQHYSSEKSAFLLSILAFVDMVARPSMGLVANTKPIRPRIQYFFAASVVANGVCHMLAPLSTTYVGFCVYAGFFGFAFGWLSSVLFETLMDLVGPQRFSSAVGLVTIVECCPVLLGPPLLGRLNDMYGDYKYTYWACGVVLIISGIYLFIGMGINYRLLAKEQKANEQKKESKEEETSIDVAGKPNEVTKAAESPDQKDTDGGPKEEESPV,6.519993057042849
+C[C@@H](Oc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NCCCCCCNC1=O,MDMLHPSSVSTTSEPENASSAWPPDATLGNVSAGPSPAGLAVSGVLIPLVYLVVCVVGLLGNSLVIYVVLRHTASPSVTNVYILNLALADELFMLGLPFLAAQNALSYWPFGSLMCRLVMAVDGINQFTSIFCLTVMSVDRYLAVVHPTRSARWRTAPVARTVSAAVWVASAVVVLPVVVFSGVPRGMSTCHMQWPEPAAAWRAGFIIYTAALGFFGPLLVICLCYLLIVVKVRSAGRRVWAPSCQRRRRSERRVTRMVVAVVALFVLCWMPFYVLNIVNVVCPLPEEPAFFGLYFLVVALPYANSCANPILYGFLSYRFKQGFRRVLLRPSRRVRSQEPTVGPPEKTEEEDEEEEDGEESREGGKGKEMNGRVSQITQPGTSGQERPPSRVASKEQQLLPQEASTGEKSSTMRISYL,6.880018692695846
+COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(cc3[nH]2)N2CCOCC2)c1,MKSGSGGGSPTSLWGLLFLSAALSLWPTSGEICGPGIDIRNDYQQLKRLENCTVIEGYLHILLISKAEDYRSYRFPKLTVITEYLLLFRVAGLESLGDLFPNLTVIRGWKLFYNYALVIFEMTNLKDIGLYNLRNITRGAIRIEKNADLCYLSTVDWSLILDAVSNNYIVGNKPPKECGDLCPGTMEEKPMCEKTTINNEYNYRCWTTNRCQKMCPSTCGKRACTENNECCHPECLGSCSAPDNDTACVACRHYYYAGVCVPACPPNTYRFEGWRCVDRDFCANILSAESSDSEGFVIHDGECMQECPSGFIRNGSQSMYCIPCEGPCPKVCEEEKKTKTIDSVTSAQMLQGCTIFKGNLLINIRRGNNIASELENFMGLIEVVTGYVKIRHSHALVSLSFLKNLRLILGEEQLEGNYSFYVLDNQNLQQLWDWDHRNLTIKAGKMYFAFNPKLCVSEIYRMEEVTGTKGRQSKGDINTRNNGERASCESDVLHFTSTTTSKNRIIITWHRYRPPDYRDLISFTVYYKEAPFKNVTEYDGQDACGSNSWNMVDVDLPPNKDVEPGILLHGLKPWTQYAVYVKAVTLTMVENDHIRGAKSEILYIRTNASVPSIPLDVLSASNSSSQLIVKWNPPSLPNGNLSYYIVRWQRQPQDGYLYRHNYCSKDKIPIRKYADGTIDIEEVTENPKTEVCGGEKGPCCACPKTEAEKQAEKEEAEYRKVFENFLHNSIFVPRPERKRRDVMQVANTTMSSRSRNTTAADTYNITDPEELETEYPFFESRVDNKERTVISNLRPFTLYRIDIHSCNHEAEKLGCSASNFVFARTMPAEGADDIPGPVTWEPRPENSIFLKWPEPENPNGLILMYEIKYGSQVEDQRECVSRQEYRKYGGAKLNRLNPGNYTARIQATSLSGNGSWTDPVFFYVQAKTGYENFIHLIIALPVAVLLIVGGLVIMLYVFHRKRNNSRLGNGVLYASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENKLPEPEELDLEPENMESVPLDPSASSSSLPLPDRHSGHKAENGPGPGVLVLRASFDERQPYAHMNGGRKNERALPLPQSSTC,6.259637310505756
+OC(=O)c1ccncc1NC[C@H]1CCOc2cc(ccc12)-c1ccccc1Cl,MEVAEVESPLNPSCKIMTFRPSMEEFREFNKYLAYMESKGAHRAGLAKVIPPKEWKPRQCYDDIDNLLIPAPIQQMVTGQSGLFTQYNIQKKAMTVKEFRQLANSGKYCTPRYLDYEDLERKYWKNLTFVAPIYGADINGSIYDEGVDEWNIARLNTVLDVVEEECGISIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHFGEPKSWYAIPPEHGKRLERLAQGFFPSSSQGCDAFLRHKMTLISPSVLKKYGIPFDKITQEAGEFMITFPYGYHAGFNHGFNCAESTNFATVRWIDYGKVAKLCTCRKDMVKISMDIFVRKFQPDRYQLWKQGKDIYTIDHTKPTPASTPEVKAWLQRRRKVRKASRSFQCARSTSKRPKADEEEEVSDEVDGAEVPNPDSVTDDLKVSEKSEAAVKLRNTEASSEEESSASRMQVEQNLSDHIKLSGNSCLSTSVTEDIKTEDDKAYAYRSVPSISSEADDSIPLSSGYEKPEKSDPSELSWPKSPESCSSVAESNGVLTEGEESDVESHGNGLEPGEIPAVPSGERNSFKVPSIAEGENKTSKSWRHPLSRPPARSPMTLVKQQAPSDEELPEVLSIEEEVEETESWAKPLIHLWQTKSPNFAAEQEYNATVARMKPHCAICTLLMPYHKPDSSNEENDARWETKLDEVVTSEGKTKPLIPEMCFIYSEENIEYSPPNAFLEEDGTSLLISCAKCCVRVHASCYGIPSHEICDGWLCARCKRNAWTAECCLCNLRGGALKQTKNNKWAHVMCAVAVPEVRFTNVPERTQIDVGRIPLQRLKLKCIFCRHRVKRVSGACIQCSYGRCPASFHVTCAHAAGVLMEPDDWPYVVNITCFRHKVNPNVKSKACEKVISVGQTVITKHRNTRYYSCRVMAVTSQTFYEVMFDDGSFSRDTFPEDIVSRDCLKLGPPAEGEVVQVKWPDGKLYGAKYFGSNIAHMYQVEFEDGSQIAMKREDIYTLDEELPKRVKARFSTASDMRFEDTFYGADIIQGERKRQRVLSSRFKNEYVADPVYRTFLKSSFQKKCQKRQ,5.259637310505756
+CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1,MASPALAAALAVAAAAGPNASGAGERGSGGVANASGASWGPPRGQYSAGAVAGLAAVVGFLIVFTVVGNVLVVIAVLTSRALRAPQNLFLVSLASADILVATLVMPFSLANELMAYWYFGQVWCGVYLALDVLFCTSSIVHLCAISLDRYWSVTQAVEYNLKRTPRRVKATIVAVWLISAVISFPPLVSLYRQPDGAAYPQCGLNDETWYILSSCIGSFFAPCLIMGLVYARIYRVAKLRTRTLSEKRAPVGPDGASPTTENGLGAAAGAGENGHCAPPPADVEPDESSAAAERRRRRGALRRGGRRRAGAEGGAGGADGQGAGPGAAESGALTASRSPGPGGRLSRASSRSVEFFLSRRRRARSSVCRRKVAQAREKRFTFVLAVVMGVFVLCWFPFFFSYSLYGICREACQVPGPLFKFFFWIGYCNSSLNPVIYTVFNQDFRRSFKHILFRRRRRGFRQ,6.0
+COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)c(Cl)cc1CNC1(CC2CCC1C2)C(O)=O,LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQ,8.154901959985743
+CN1CCN(C\C=C/c2ccccc2S(=O)(=O)Nc2ccc3CCCCc3c2C(O)=O)CC1,MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSAAGEQEPDKESGASVDEVARQLERSALEDKERDEDDEDGDGDGDGATGKKKKKKKKKRGPKVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY,7.7447274948966935
+Cc1ccc2c(c(nn2n1)-c1cccc(c1)C(F)(F)F)-c1ccnc(Nc2ccccc2)n1,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,4.700057099977233
+Clc1cccc(c1)S(=O)(=O)NC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1,MTTSLDTVETFGTTSYYDDVGLLCEKADTRALMAQFVPPLYSLVFTVGLLGNVVVVMILIKYRRLRIMTNIYLLNLAISDLLFLVTLPFWIHYVRGHNWVFGHGMCKLLSGFYHTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIVTWGLAVLAALPEFIFYETEELFEETLCSALYPEDTVYSWRHFHTLRMTIFCLVLPLLVMAICYTGIIKTLLRCPSKKKYKAIRLIFVIMAVFFIFWTPYNVAILLSSYQSILFGNDCERSKHLDLVMLVTEVIAYSHCCMNPVIYAFVGERFRKYLRHFFHRHLLMHLGRYIPFLPSEKLERTSSVSPSTAEPELSIVF,8.199970640755865
+Cn1c2nc[nH]c2c(=O)n(C)c1=O,MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPRTYFHTCLKVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAVVAITGCWILSFVVGLTPMFGWNNLSAVERDWLANGSVGEPVIECQFEKVISMEYMVYFNFFVWVLPPLLLMVLIYMEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHMPRILIYIAIFLSHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPVDEDAPAERPDD,5.614393726401688
+CN[C@]1(CC[C@]2(CN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOC)C(=O)N2CC2CCC2)CC1)c1ccccc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,5.920818753952375
+OCCCNC(=O)Nc1ccc2ncc(nc2n1)-c1ccccc1,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,4.0
+CC(C)(O)COc1cc(-c2ccc(nc2)N2C[C@@H]3C[C@H](C2)[C@@H]3Nc2ccccn2)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIMEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.07727454200674
+Nc1ccc(cc1)-c1nc2c(ncnc2o1)N1CC2CCN(Cc3ccccc3)C2C1,MAAAEEEPKPKKLKVEAPQALRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELVKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKAAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLEKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFISQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPKMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFVGGFLSQLVSDKPLTECIRAGHYAASIIIRRTGCTFPEKPDFH,7.301029995663981
+Fc1cc(N[C@H]2CCCC[C@@H]2N2CCCC2)c(Cl)cc1S(=O)(=O)Nc1ccncn1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,6.703334809738469
+COc1ccc(Cl)cc1NC(=O)NC1CCCCC1,MAPPGMRLRSGRSTGAPLTRGSCRKRNRSPERCDLGDDLHLQPRRKHVADSVDGRECGPHTLPIPGSPTVFTSGLPAFVSSPTLPVAPIPSPAPATPLPPPALLPPVTTSSSPIPPSHPVSPGTTDTHSPSPALPPTQSPESSQRPPLSSPTGRPDSSTPMRPPPSQQTTPPHSPTTPPPEPPSKSSPDSLAPSTLRSLRKRRLSSPQGPSTLNPICQSPPVSPPRCDFANRSVYPPWATESPIYVGSSSDGDTPPRQPPTSPISIGSSSPSEGSWGDDTAMLVLLAEIAEEASKNEKECSENNQAGEDNGDNEISKESQVDKDDNDNKDDEEEQETDEEDEEDDEEDDEEDDEEDDEEDDEEDDEEDDEEEDEEEDEEEDEEEDEEEEEDEEDDDDEDNEDEEDDEEEDKKEDEEDGGDGNKTLSIQSSQQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQEQQDEQQQDEQQQQDEQEQQEEQEQQEEQQQDEQQQDEQQQDEQQQDEQEQQDEQQQDEQQQQDEQEQQEEQEQQEEQEQQEEQEQQEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQEQELEEVEEQEQEQEEQELEEVEEQEQEQEEQEEQELEEVEEQEEQELEEVEEQEEQELEEVEEQEQQGVEQQEQETVEEPIILHGSSSEDEMEVDYPVVSTHEQIASSPPGDNTPDDDPQPGPSREYRYVLRTSPPHRPGVRMRRVPVTHPKKPHPRYQQPPVPYRQIDDCPAKARPQHIFYRRFLGKDGRRDPKCQWKFAVIFWGNDPYGLKKLSQAFQFGGVKAGPVSCLPHPGPDQSPITYCVYVYCQNKDTSKKVQMARLAWEASHPLAGNLQSSIVKFKKPLPLTQPGENQGPGDSPQEMT,4.1249387366083
+CCOC(=O)CCCN1CCC(CC1)n1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,9.886056647693163
+CN(CC1CCN(CC1)C(=O)OCc1ccc(C)cc1)c1ncccn1,MKPRAECCSPKFWLVLAVLAVSGSRARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIVTENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSASSIDGLYDCDNPPFTTQSRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHIKHGTGDKHGVVSGVPAPWEKNLTNVEWEDRSGGNFCRSCPSKLHNYSTTVTGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASTTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMSAGESTFANNKSSVPTAGHHHHNNPGGGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKARPDFRALVTNKPVVSALHGAVPARFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,5.6777807052660805
+Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,5.866461091629782
+CN1CCC(CNC(=O)[C@@H](N)CCCNC(N)=N)(CC1)Nc1ccccc1,MNSFFGTPAASWCLLESDVSSAPDKEAGRERRALSVQQRGGPAWSGSLEWSRQSAGDRRRLGLSRQTAKSSWSRSRDRTCCCRRAWWILVPAADRARRERFIMNEKWDTNSSENWHPIWNVNDTKHHLYSDINITYVNYYLHQPQVAAIFIISYFLIFFLCMMGNTVVCFIVMRNKHMHTVTNLFILNLAISDLLVGIFCMPITLLDNIIAGWPFGNTMCKISGLVQGISVAASVFTLVAIAVDRFQCVVYPFKPKLTIKTAFVIIMIIWVLAITIMSPSAVMLHVQEEKYYRVRLNSQNKTSPVYWCREDWPNQEMRKIYTTVLFANIYLAPLSLIVIMYGRIGISLFRAAVPHTGRKNQEQWHVVSRKKQKIIKMLLIVALLFILSWLPLWTLMMLSDYADLSPNELQIINIYIYPFAHWLAFGNSSVNPIIYGFFNENFRRGFQEAFQLQLCQKRAKPMEAYALKAKSHVLINTSNQLVQESTFQNPHGETLLYRKSAEKPQQELVMEELKETTNSSEI,5.301029995663981
+COc1cc(ccc1C)-c1cc(cnc1N)-c1ccc(cc1)N1CCNCC1,MVDGVMILPVLMMMAFPSPSVEDEKPKVNQKLYMCVCEGLSCGNEDHCEGQQCFSSLSINDGFHVYQKGCFQVYEQGKMTCKTPPSPGQAVECCQGDWCNRNITAQLPTKGKSFPGTQNFHLEVGLIILSVVFAVCLLACILGVALRKFKRRNQERLNPRDVEYGTIEGLITTNVGDSTLAELLDHSCTSGSGSGLPFLVQRTVARQITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKSAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKIDNSLDKLKTDC,6.075720713938118
+O=C(COc1ccc2oc(cc(=O)c2c1)-c1ccco1)N1CCCCC1,MASPRTRKVLKEVRAQDENNVCFECGAFNPQWVSVTYGIWICLECSGRHRGLGVHLSFVRSVTMDKWKDIELEKMKAGGNAKFREFLEAQDDYEPSWSLQDKYSSRAAALFRDKVATLAEGKEWSLESSPAQNWTPPQPKTLQFTAHRPAGQPQNVTTSGDKAFEDWLNDDLGSYQGAQENRYVGFGNTVPPQKREDDFLNSAMSSLYSGWSSFTTGASKFASAAKEGATKFGSQASQKASELGHSLNENVLKPAQEKVKEGRIFDDVSSGVSQLASKVQGVGSKGWRDVTTFFSGKAEDTSDRPLEGHSYQNSSGDNSQNSTIDQSFWETFGSAEPPKAKSPSSDSWTCADASTGRRSSDSWDIWGSGSASNNKNSNSDGWESWEGASGEGRAKATKKAAPSTAADEGWDNQNW,4.545277064327468
+COc1cc(OC)c(Cl)c(c1Cl)-c1ccc2c(NC(=O)c3ccc(cc3)N3CCN(CC3)S(C)(=O)=O)n[nH]c2n1,MWSWKCLLFWAVLVTATLCTARPSPTLPEQAQPWGAPVEVESFLVHPGDLLQLRCRLRDDVQSINWLRDGVQLAESNRTRITGEEVEVQDSVPADSGLYACVTSSPSGSDTTYFSVNVSDALPSSEDDDDDDDSSSEEKETDNTKPNRMPVAPYWTSPEKMEKKLHAVPAAKTVKFKCPSSGTPNPTLRWLKNGKEFKPDHRIGGYKVRYATWSIIMDSVVPSDKGNYTCIVENEYGSINHTYQLDVVERSPHRPILQAGLPANKTVALGSNVEFMCKVYSDPQPHIQWLKHIEVNGSKIGPDNLPYVQILKTAGVNTTDKEMEVLHLRNVSFEDAGEYTCLAGNSIGLSHHSAWLTVLEALEERPAVMTSPLYLEIIIYCTGAFLISCMVGSVIVYKMKSGTKKSDFHSQMAVHKLAKSIPLRRQVTVSADSSASMNSGVLLVRPSRLSSSGTPMLAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYCYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQEYLDLSMPLDQYSPSFPDTRSSTCSSGEDSVFSHEPLPEEPCLPRHPAQLANGGLKRR,9.698970004336019
+Cc1ccccc1N=C(N)NC12CC3CC(C)(CC(C)(C3)C1)C2,MQWAVGRRWAWAALLLAVAAVLTQVVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSRGHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALADTVFSTQDFLTLFYTLRSYARGLRLELTTYLFGQDP,7.823908740944319
+OC(=O)C(O)=O.CN(C)[C@H]1C[C@@H]1COC(=O)N(C)C,MRGTPLLLVSLFSLLQDGDCRLANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIRLELSLSQLISVNEREQIMTTSIWLKQEWTDYRLAWNSSCYEGVNILRIPAKRVWLPDIVLYNNADGTYEVSVYTNVIVRSNGSIQWLPPAIYKSACKIEVKHFPFDQQNCTLKFRSWTYDHTEIDMVLKSPTAIMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDIPLIGKYLLFTMVLVTFSIVTTVCVLNVHHRSPSTHTMASWVKECFLHKLPTFLFMKRPGLEVSLVRVPHPSQLHLATADTAATSALGPTSPSNLYGSSMYFVNPVPAAPKSAVSSHTAGLPRDARLRSSGRFREDLQEALEGVSFIAQHLESDDRDQSVIEDWKFVAMVVDRLFLWVFVFVCILGTMGLFLPPLFQIHAPSKDS,3.0
+COC(=O)CN1C(Nc2ccccc2C1=O)c1ccc2OCOc2c1,MESLQKTSDAGQMFDVVVIGGGISGLSAAKLLAEHEVNVLVLEARERVGGRTYTVRNEHVDYVDVGGAYVGPTQNRILRLSKQLGLETYKVNVNERLVHYVKGKTYPFRGAFPPVWNPIAYLDYNNLWRTMDNMGKEIPADAPWEAPHAVEWDKMTMKDLIEKICWTKTARQFASLFVNINVTSEPHEVSALWFLWYVKQCGGTTRIFSITNGGQERKFVGGSGQVSERIMQLLGDRVKLRSPVTYVDQSSENITVETLNRELYECRYVISAIPPTLTAKIHFRPELPSERNQLIQRLPMGAVIKCMMYYKEAFWKKKDYCGCMIIEDEEAPISITLDDTKPDGSLPAIMGFILARKADRLAKVHKDIRKRKICELYAKVLGSQEALHPVHYEEKNWCQEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKLSAKDIWIQEPEAEDVPAVEITPSFWERNLPSVSGLLKIVGFSTSITALWFVMYRFRLLSRS,8.214670164989233
+Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1CSc1cc(ccc21)N1CCOCC1=O,MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS,4.0
+CCN1CCN(Cc2ccc(Nc3ncc4N(C)C(=O)c5ccc(C)cc5N(C)c4n3)cc2C(F)(F)F)CC1,MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPTAAPGQKVMENSSGTPDILTRHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVEHQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKSCTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADFGWSVHAPSLRRKTMCGTLDYLPPEMIEGRMHNEKVDLWCIGVLCYELLVGNPPFESASHNETYRRIVKVDLKFPASVPMGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVLPPSALQSVA,6.638272163982407
+OC(=O)c1ccc(cc1)-c1cccc(c1)-c1nc(cc(n1)C(F)(F)F)-c1ccc(nc1)C(F)(F)F,MESLLGFLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEECGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHSDAPTAVTGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAATQRLNASFTWVASDGWGALESVVAGSERAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEERFHCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTHLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTDDEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSFIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFVFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVAAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAPRASANLGQGSGSQFVPTVCNGREVVDSTTSSL,5.0
+C[n+]1cn([C@@H]2O[C@H](COP(S)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c12,MATVEPETTPTTNPPPAEEEKTESNQEVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENRDAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV,7.7447274948966935
+CC(C)(C)NC[C@H](O)CON=C(C1CC1)C1CC1,MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV,7.920818753952375
+NCC1(CCC(O)CC1)c1ccc(Cl)c(Cl)c1,METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAVPSPGAGDDTRHSIPATTTTLVAELHQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETPTEIPCGDIRLNAV,5.0
+FC(F)c1nnc(o1)-c1cnc(NC2(CC2)c2ccc(cc2F)C(F)(F)F)nc1,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,4.522878745280337
+CC(C)[C@H]1CC[C@H](CC1)N1CCC(CC1)n1ccc2ccccc12,MEPLFPAPFWEVIYGSHLQGNLSLLSPNHSLLPPHLLLNASHGAFLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRKFCCASALRRDVQVSDRVRSIAKDVALACKTSETVPRPA,6.795880017344075
+Cn1ccc(n1)-c1cnc(nc1NCCO)-c1cccc(c1)-c1cnn(C)c1,RPFPFCWPLCEISRGTHNFSEELKIGEGGFGCVYRAVMRNTVYAVKRLKENADLEWTAVKQSFLTEVEQLSRFRHPNIVDFAGYCAQNGFYCLVYGFLPNGSLEDRLHCQTQACPPLSWPQRLDILLGTARAIQFLHQDSPSLIHGDIKSSNVLLDERLTPKLGDFGLARFSRFAGSSPSQSSMVARTQTVRGTLAYLPEEYIKTGRLAVDTDTFSFGVVVLETLAGQRAVKTHGARTKYLKDLVEEEAEEAGVALRSTQSTLQAGLAADAWAAPIAMQIYKKHLDPRPGPCPPELGLGLGQLACCCLHRRAKRRPPMTQVYERLEKLQAVVAGVPGHSEAASCIPPSPQENSYVSSTGRAHSGAAPWQPLAAPSGASAQAAEQLQRGPNQPVESDESLGGLSAALRSWHLTPSCPLDPAPLREAGCPQGDTAGESSWGSGPGSRPTAVEGLALGSSASSSSEPPQIIINPARQKMVQKLALYEDGALDSLQLLSSSSLPGLGLEQDRQGPEESDEFQS,5.522878745280337
+Cc1cccc(NC(=O)CN2CCN(CC2)c2ccc(Cc3ccccc3)cc2)c1,MGNRSTADADGLLAGRGPAAGASAGASAGLAGQGAAALVGGVLLIGAVLAGNSLVCVSVATERALQTPTNSFIVSLAAADLLLALLVLPLFVYSEVQGGAWLLSPRLCDALMAMDVMLCTASIFNLCAISVDRFVAVAVPLRYNRQGGSRRQLLLIGATWLLSAAVAAPVLCGLNDVRGRDPAVCRLEDRDYVVYSSVCSFFLPCPLMLLLYWATFRGLQRWEVARRAKLHGRAPRRPSGPGPPSPTPPAPRLPQDPCGPDCAPPAPGLPRGPCGPDCAPAAPGLPPDPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPRGPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPPDPCGSNCAPPDAVRAAALPPQTPPQTRRRRRAKITGRERKAMRVLPVVVGAFLLCWTPFFVVHITQALCPACSVPPRLVSAVTWLGYVNSALNPVIYTVFNAEFRNVFRKALRACC,5.0
+Cc1ccc(F)c(c1)-c1cc(Nc2ccnc3cn(C)nc23)c(C)cn1,MEAAVAAPRPRLLLLVLAAAAAAAAALLPGATALQCFCHLCTKDNFTCVTDGLCFVSVTETTDKVIHNSMCIAEIDLIPRDRPFVCAPSSKTGSVTTTYCCNQDHCNKIELPTTVKSSPGLGPVELAAVIAGPVCFVCISLMLMVYICHNRTVIHHRVPNEEDPSLDRPFISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM,6.5003129173815966
+COc1ccc(CCc2ccc(cn2)C2CCCN2C)cc1,MAGHSNSMALFSFSLLWLCSGVLGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEDFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSDVASLDDFTPSGEWDIIALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPTLLFLQQPRHRCARQRLRLRRRQREREGAGALFFREGPAADPCTCFVNPASVQGLAGAFRAEPTAAGPGRSVGPCSCGLREAVDGVRFIADHMRSEDDDQSVREDWKYVAMVIDRLFLWIFVFVCVFGTVGMFLQPLFQNYTATTFLHPDHSAPSSK,8.0
+Cn1nc(nc1C1(CC1)c1ccccc1)-c1cnc(N)c(n1)C#N,MSAEGYQYRALYDYKKEREEDIDLHLGDILTVNKGSLVALGFSDGQEARPEEIGWLNGYNETTGERGDFPGTYVEYIGRKKISPPTPKPRPPRPLPVAPGSSKTEADVEQQALTLPDLAEQFAPPDIAPPLLIKLVEAIEKKGLECSTLYRTQSSSNLAELRQLLDCDTPSVDLEMIDVHVLADAFKRYLLDLPNPVIPAAVYSEMISLAPEVQSSEEYIQLLKKLIRSPSIPHQYWLTLQYLLKHFFKLSQTSSKNLLNARVLSEIFSPMLFRFSAASSDNTENLIKVIEILISTEWNERQPAPALPPKPPKPTTVANNGMNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDASTKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKLDVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLGNENTEDQYSLVEDDEDLPHHDEKTWNVGSSNRNKAENLLRGKRDGTFLVRESSKQGCYACSVVVDGEVKHCVINKTATGYGFAEPYNLYSSLKELVLHYQHTSLVQHNDSLNVTLAYPVYAQQRR,4.499996931948306
+CCOC(=O)N1CCc2cc(F)c(cc2C1)C(=O)Nc1cccc(n1)-c1nnnn1C(C)C,MSTEADEGITFSVPPFAPSGFCTIPEGGICRRGGAAAVGEGEEHQLPPPPPGSFWNVESAAAPGIGCPAATSSSSATRGRGSSVGGGSRRTTVAYVINEASQGQLVVAESEALQSLREACETVGATLETLHFGKLDFGETTVLDRFYNADIAVVEMSDAFRQPSLFYHLGVRESFSMANNIILYCDTNSDSLQSLKEIICQKNTMCTGNYTFVPYMITPHNKVYCCDSSFMKGLTELMQPNFELLLGPICLPLVDRFIQLLKVAQASSSQYFRESILNDIRKARNLYTGKELAAELARIRQRVDNIEVLTADIVINLLLSYRDIQDYDSIVKLVETLEKLPTFDLASHHHVKFHYAFALNRRNLPGDRAKALDIMIPMVQSEGQVASDMYCLVGRIYKDMFLDSNFTDTESRDHGASWFKKAFESEPTLQSGINYAVLLLAAGHQFESSFELRKVGVKLSSLLGKKGNLEKLQSYWEVGFFLGASVLANDHMRVIQASEKLFKLKTPAWYLKSIVETILIYKHFVKLTTEQPVAKQELVDFWMDFLVEATKTDVTVVRFPVLILEPTKIYQPSYLSINNEVEEKTISIWHVLPDDKKGIHEWNFSASSVRGVSISKFEERCCFLYVLHNSDDFQIYFCTELHCKKFFEMVNTITEEKGRSTEEGDCESDLLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAGINPCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKVSSKKKKTQPKLSALSAGSNEYLRSISLPVPVLVEDTSSSSEYGSVSPDTELKVDPFSFKTRAKSCGERDVKGIRTLFLGIPDENFEDHSAPPSPEEKDSGFFMLRKDSERRATLHRILTEDQDKIVRNLMESLAQGAEEPKLKWEHITTLIASLREFVRSTDRKIIATTLSKLKLELDFDSHGISQVQVVLFGFQDAVNKVLRNHNIKPHWMFALDSIIRKAVQTAITILVPELRPHFSLASESDTADQEDLDVEDDHEEQPSNQTVRRPQAVIEDAVATSGVSTLSSTVSHDSQSAHRSLNVQLGRMKIETNRLLEELVRKEKELQALLHRAIEEKDQEIKHLKLKSQPIEIPELPVFHLNSSGTNTEDSELTDWLRVNGADEDTISRFLAEDYTLLDVLYYVTRDDLKCLRLRGGMLCTLWKAIIDFRNKQT,7.259637310505756
+CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O,MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY,8.958607314841775
+Cc1nnc(NC(=O)C2C3OC(C=C3)C2C(O)=O)s1,MAEGERTECAEPPRDEPPADGALKRAEELKTQANDYFKAKDYENAIKFYSQAIELNPSNAIYYGNRSLAYLRTECYGYALGDATRAIELDKKYIKGYYRRAASNMALGKFRAALRDYETVVKVKPHDKDAKMKYQECNKIVKQKAFERAIAGDEHKRSVVDSLDIESMTIEDEYSGPKLEDGKVTISFMKELMQWYKDQKKLHRKCAYQILVQVKEVLSKLSTLVETTLKETEKITVCGDTHGQFYDLLNIFELNGLPSETNPYIFNGDFVDRGSFSVEVILTLFGFKLLYPDHFHLLRGNHETDNMNQIYGFEGEVKAKYTAQMYELFSEVFEWLPLAQCINGKVLIMHGGLFSEDGVTLDDIRKIERNRQPPDSGPMCDLLWSDPQPQNGRSISKRGVSCQFGPDVTKAFLEENNLDYIIRSHEVKAEGYEVAHGGRCVTVFSAPNYCDQMGNKASYIHLQGSDLRPQFHQFTAVGRPSSGS,4.173620649767548
+CCC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N,MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV,7.494850021680094
+CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CC)CCC(O)=O)cc1OC,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,5.0
+C[C@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1,MGSDRARKGGGGPKDFGAGLKYNSRHEKVNGLEEGVEFLPVNNVKKVEKHGPGRWVVLAAVLIGLLLVLLGIGFLVWHLQYRDVRVQKVFNGYMRITNENFVDAYENSNSTEFVSLASKVKDALKLLYSGVPFLGPYHKESAVTAFSEGSVIAYYWSEFSIPQHLVEEAERVMAEERVVMLPPRARSLKSFVVTSVVAFPTDSKTVQRTQDNSCSFGLHARGVELMRFTTPGFPDSPYPAHARCQWALRGDADSVLSLTFRSFDLASCDERGSDLVTVYNTLSPMEPHALVQLCGTYPPSYNLTFHSSQNVLLITLITNTERRHPGFEATFFQLPRMSSCGGRLRKAQGTFNSPYYPGHYPPNIDCTWNIEVPNNQHVKVRFKFFYLLEPGVPAGTCPKDYVEINGEKYCGERSQFVVTSNSNKITVRFHSDQSYTDTGFLAEYLSYDSSDPCPGQFTCRTGRCIRKELRCDGWADCTDHSDELNCSCDAGHQFTCKNKFCKPLFWVCDSVNDCGDNSDEQGCSCPAQTFRCSNGKCLSKSQQCNGKDDCGDGSDEASCPKVNVVTCTKHTYRCLNGLCLSKGNPECDGKEDCSDGSDEKDCDCGLRSFTRQARVVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV,6.698970004336019
+COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCCCC1,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,6.764471553092451
+Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cccnc1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.522878745280337
+NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc1ccc(CO)cc1,MDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP,5.078313524516398
+COCc1ccc(cn1)-c1cc2c3n([C@H]4CC[C@@H](CC4)OC)c(=O)n(C)c3cnc2cc1F,MSLVLNDLLICCRQLEHDRATERKKEVEKFKRLIRDPETIKHLDRHSDSKQGKYLNWDAVFRFLQKYIQKETECLRIAKPNVSASTQASRQKKMQEISSLVKYFIKCANRRAPRLKCQELLNYIMDTVKDSSNGAIYGADCSNILLKDILSVRKYWCEISQQQWLELFSVYFRLYLKPSQDVHRVLVARIIHAVTKGCCSQTDGLNSKFLDFFSKAIQCARQEKSSSGLNHILAALTIFLKTLAVNFRIRVCELGDEILPTLLYIWTQHRLNDSLKEVIIELFQLQIYIHHPKGAKTQEKGAYESTKWRSILYNLYDLLVNEISHIGSRGKYSSGFRNIAVKENLIELMADICHQVFNEDTRSLEISQSYTTTQRESSDYSVPCKRKKIELGWEVIKDHLQKSQNDFDLVPWLQIATQLISKYPASLPNCELSPLLMILSQLLPQQRHGERTPYVLRCLTEVALCQDKRSNLESSQKSDLLKLWNKIWCITFRGISSEQIQAENFGLLGAIIQGSLVEVDREFWKLFTGSACRPSCPAVCCLTLALTTSIVPGTVKMGIEQNMCEVNRSFSLKESIMKWLLFYQLEGDLENSTEVPPILHSNFPHLVLEKILVSLTMKNCKAAMNFFQSVPECEHHQKDKEELSFSEVEELFLQTTFDKMDFLTIVRECGIEKHQSSIGFSVHQNLKESLDRCLLGLSEQLLNNYSSEITNSETLVRCSRLLVGVLGCYCYMGVIAEEEAYKSELFQKAKSLMQCAGESITLFKNKTNEEFRIGSLRNMMQLCTRCLSNCTKKSPNKIASGFFLRLLTSKLMNDIADICKSLASFIKKPFDRGEVESMEDDTNGNLMEVEDQSSMNLFNDYPDSSVSDANEPGESQSTIGAINPLAEEYLSKQDLLFLDMLKFLCLCVTTAQTNTVSFRAADIRRKLLMLIDSSTLEPTKSLHLHMYLMLLKELPGEEYPLPMEDVLELLKPLSNVCSLYRRDQDVCKTILNHVLHVVKNLGQSNMDSENTRDAQGQFLTVIGAFWHLTKERKYIFSVRMALVNCLKTLLEADPYSKWAILNVMGKDFPVNEVFTQFLADNHHQVRMLAAESINRLFQDTKGDSSRLLKALPLKLQQTAFENAYLKAQEGMREMSHSAENPETLDEIYNRKSVLLTLIAVVLSCSPICEKQALFALCKSVKENGLEPHLVKKVLEKVSETFGYRRLEDFMASHLDYLVLEWLNLQDTEYNLSSFPFILLNYTNIEDFYRSCYKVLIPHLVIRSHFDEVKSIANQIQEDWKSLLTDCFPKILVNILPYFAYEGTRDSGMAQQRETATKVYDMLKSENLLGKQIDHLFISNLPEIVVELLMTLHEPANSSASQSTDLCDFSGDLDPAPNPPHFPSHVIKATFAYISNCHKTKLKSILEILSKSPDSYQKILLAICEQAAETNNVYKKHRILKIYHLFVSLLLKDIKSGLGGAWAFVLRDVIYTLIHYINQRPSCIMDVSLRSFSLCCDLLSQVCQTAVTYCKDALENHLHVIVGTLIPLVYEQVEVQKQVLDLLKYLVIDNKDNENLYITIKLLDPFPDHVVFKDLRITQQKIKYSRGPFSLLEEINHFLSVSVYDALPLTRLEGLKDLRRQLELHKDQMVDIMRASQDNPQDGIMVKLVVNLLQLSKMAINHTGEKEVLEAVGSCLGEVGPIDFSTIAIQHSKDASYTKALKLFEDKELQWTFIMLTYLNNTLVEDCVKVRSAAVTCLKNILATKTGHSFWEIYKMTTDPMLAYLQPFRTSRKKFLEVPRFDKENPFEGLDDINLWIPLSENHDIWIKTLTCAFLDSGGTKCEILQLLKPMCEVKTDFCQTVLPYLIHDILLQDTNESWRNLLSTHVQGFFTSCLRHFSQTSRSTTPANLDSESEHFFRCCLDKKSQRTMLAVVDYMRRQKRPSSGTIFNDAFWLDLNYLEVAKVAQSCAAHFTALLYAEIYADKKSMDDQEKRSLAFEEGSQSTTISSLSEKSKEETGISLQDLLLEIYRSIGEPDSLYGCGGGKMLQPITRLRTYEHEAMWGKALVTYDLETAIPSSTRQAGIIQALQNLGLCHILSVYLKGLDYENKDWCPELEELHYQAAWRNMQWDHCTSVSKEVEGTSYHESLYNALQSLRDREFSTFYESLKYARVKEVEEMCKRSLESVYSLYPTLSRLQAIGELESIGELFSRSVTHRQLSEVYIKWQKHSQLLKDSDFSFQEPIMALRTVILEILMEKEMDNSQRECIKDILTKHLVELSILARTFKNTQLPERAIFQIKQYNSVSCGVSEWQLEEAQVFWAKKEQSLALSILKQMIKKLDASCAANNPSLKLTYTECLRVCGNWLAETCLENPAVIMQTYLEKAVEVAGNYDGESSDELRNGKMKAFLSLARFSDTQYQRIENYMKSSEFENKQALLKRAKEEVGLLREHKIQTNRYTVKVQRELELDELALRALKEDRKRFLCKAVENYINCLLSGEEHDMWVFRLCSLWLENSGVSEVNGMMKRDGMKIPTYKFLPLMYQLAARMGTKMMGGLGFHEVLNNLISRISMDHPHHTLFIILALANANRDEFLTKPEVARRSRITKNVPKQSSQLDEDRTEAANRIICTIRSRRPQMVRSVEALCDAYIILANLDATQWKTQRKGINIPADQPITKLKNLEDVVVPTMEIKVDHTGEYGNLVTIQSFKAEFRLAGGVNLPKIIDCVGSDGKERRQLVKGRDDLRQDAVMQQVFQMCNTLLQRNTETRKRKLTICTYKVVPLSQRSGVLEWCTGTVPIGEFLVNNEDGAHKRYRPNDFSAFQCQKKMMEVQKKSFEEKYEVFMDVCQNFQPVFRYFCMEKFLDPAIWFEKRLAYTRSVATSSIVGYILGLGDRHVQNILINEQSAELVHIDLGVAFEQGKILPTPETVPFRLTRDIVDGMGITGVEGVFRRCCEKTMEVMRNSQETLLTIVEVLLYDPLFDWTMNPLKALYLQQRPEDETELHPTLNADDQECKRNLSDIDQSFNKVAERVLMRLQEKLKGVEEGTVLSVGGQVNLLIQQAIDPKNLSRLFPGWKAWV,6.619788758288394
+COc1cc(cc(OC)c1OC)C(=O)c1sc2ccccc2c1N,MREIVSCQAGQCGNQIGSKFWEVIADEHGVDPTGSYQGDSDLQ,5.376750709602099
+COc1ccc(cc1)C1=C(c2ccc(OCCN(C)C)cc2)c2ccccc2OCC1,MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPSNVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVNRETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLHCAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ,4.954677021213342
+CC(=O)c1nn(CC(=O)N2C3CCC(C3)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(cc12)-c1cnc(C)nc1,MHSWERLAVLVLLGAAACAAPPRGRILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA,6.0
+CCCOc1cc(N2CCC(C2)Oc2ccc(cc2)[C@H](C)NC(C)=O)c(F)cn1,MVLLLCLSCLIFSCLTFSWLKIWGKMTDSKPITKSKSEANLIPSQEPFPASDNSGETPQRNGEGHTLPKTPSQAEPASHKGPKDAGRRRNSLPPSHQKPPRNPLSSSDAAPSPELQANGTGTQGLEATDTNGLSSSARPQGQQAGSPSKEDKKQANIKRQLMTNFILGSFDDYSSDEDSVAGSSRESTRKGSRASLGALSLEAYLTTGEAETRVPTMRPSMSGLHLVKRGREHKKLDLHRDFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNERAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIVDIAKRIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKIASTVVAQTLQVPTLPWSGSGLTVEWTEDDLQQGKRISVPEDVYDKGCVKDVDEGLEAAERIGFPLMIKASEGGGGKGIRKAESAEDFPILFRQVQSEIPGSPIFLMKLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAPLAIFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNLPAAQLQIAMGVPLHRLKDIRLLYGESPWGVTPISFETPSNPPLARGHVIAARITSENPDEGFKPSSGTVQELNFRSSKNVWGYFSVAATGGLHEFADSQFGHCFSWGENREEAISNMVVALKELSIRGDFRTTVEYLINLLETESFQNNDIDTGWLDYLIAEKVQAEKPDIMLGVVCGALNVADAMFRTCMTDFLHSLERGQVLPADSLLNLVDVELIYGGVKYILKVARQSLTMFVLIMNGCHIEIDAHRLNDGGLLLSYNGNSYTTYMKEEVDSYRITIGNKTCVFEKENDPTVLRSPSAGKLTQYTVEDGGHVEAGSSYAEMEVMKMIMTLNVQERGRVKYIKRPGAVLEAGCVVARLELDDPSKVHPAEPFTGELPAQQTLPILGEKLHQVFHSVLENLTNVMSGFCLPEPVFSIKLKEWVQKLMMTLRHPSLPLLELQEIMTSVAGRIPAPVEKSVRRVMAQYASNITSVLCQFPSQQIATILDCHAATLQRKADREVFFINTQSIVQLVQRYRSGIRGYMKTVVLDLLRRYLRVEHHFQQAHYDKCVINLREQFKPDMSQVLDCIFSHAQVAKKNQLVIMLIDELCGPDPSLSDELISILNELTQLSKSEHCKVALRARQILIASHLPSYELRHNQVESIFLSAIDMYGHQFCPENLKKLILSETTIFDVLPTFFYHANKVVCMASLEVYVRRGYIAYELNSLQHRQLPDGTCVVEFQFMLPSSHPNRMTVPISITNPDLLRHSTELFMDSGFSPLCQRMGAMVAFRRFEDFTRNFDEVISCFANVPKDTPLFSEARTSLYSEDDCKSLREEPIHILNVSIQCADHLEDEALVPILRTFVQSKKNILVDYGLRRITFLIAQEKEFPKFFTFRARDEFAEDRIYRHLEPALAFQLELNRMRNFDLTAVPCANHKMHLYLGAAKVKEGVEVTDHRFFIRAIIRHSDLITKEASFEYLQNEGERLLLEAMDELEVAFNNTSVRTDCNHIFLNFVPTVIMDPFKIEESVRYMVMRYGSRLWKLRVLQAEVKINIRQTTTGSAVPIRLFITNESGYYLDISLYKEVTDSRSGNIMFHSFGNKQGPQHGMLINTPYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILTYTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAVKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQAGDGPRSTIRENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQVVHLLSTMDSPAST,7.154901959985743
+CN(Cc1ccncc1N(CC=C)S(C)(=O)=O)c1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F,MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH,5.125170422120278
+CCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12,MQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV,8.359518563029578
+CC(=O)N1CCc2c(CC1)c1ccc(cc1n2C)-n1ccc(cc1=O)-c1ccc(nc1)C(F)(F)F,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,7.327902142064282
+O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc4OCOc4c3)cc2)cc1)c1ccc2OCOc2c1,MTLQEQIMKALHVQPVIDPKAEIRKRVDFLKDYVKKTGAKGFVLGISGGQDSTLAGRLAQLAVEEIRNEGGNATFIAVRLPYKVQKDEDDAQLALQFIQADQSVAFDIASTVDAFSNQYENLLDESLTDFNKGNVKARIRMVTQYAIGGQKGLLVIGTDHAAEAVTGFFTKFGDGGADLLPLTGLTKRQGRALLQELGADERLYLKMPTADLLDEKPGQADETELGITYDQLDDYLEGKTVPADVAEKIEKRYTVSEHKRQVPASMFDDWWK,4.182434630440219
+CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cc(F)ccc1C,MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRDGDAQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI,7.958607314841775
+O=C(Nc1cc2cnc(nc2cc1N1CCCCC1)N1CCOCC1)c1cnn2cccnc12,MAGGPGPGEPAAPGAQHFLYEVPPWVMCRFYKVMDALEPADWCQFAALIVRDQTELRLCERSGQRTASVLWPWINRNARVADLVHILTHLQLLRARDIITAWHPPAPLPSPGTTAPRPSSIPAPAEAEAWSPRKLPSSASTFLSPAFPGSQTHSGPELGLVPSPASLWPPPPSPAPSSTKPGPESSVSLLQGARPFPFCWPLCEISRGTHNFSEELKIGEGGFGCVYRAVMRNTVYAVKRLKENADLEWTAVKQSFLTEVEQLSRFRHPNIVDFAGYCAQNGFYCLVYGFLPNGSLEDRLHCQTQACPPLSWPQRLDILLGTARAIQFLHQDSPSLIHGDIKSSNVLLDERLTPKLGDFGLARFSRFAGSSPSQSSMVARTQTVRGTLAYLPEEYIKTGRLAVDTDTFSFGVVVLETLAGQRAVKTHGARTKYLKDLVEEEAEEAGVALRSTQSTLQAGLAADAWAAPIAMQIYKKHLDPRPGPCPPELGLGLGQLACCCLHRRAKRRPPMTQVYERLEKLQAVVAGVPGHSEAASCIPPSPQENSYVSSTGRAHSGAAPWQPLAAPSGASAQAAEQLQRGPNQPVESDESLGGLSAALRSWHLTPSCPLDPAPLREAGCPQGDTAGESSWGSGPGSRPTAVEGLALGSSASSSSEPPQIIINPARQKMVQKLALYEDGALDSLQLLSSSSLPGLGLEQDRQGPEESDEFQS,5.267606240177032
+CCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1,MRTADREARPGLPSLLLLLLAGAGLSAASPPAAPRFNVSLDSVPELRWLPVLRHYDLDLVRAAMAQVIGDRVPKWVHVLIGKVVLELERFLPQPFTGEIRGMCDFMNLSLADCLLVNLAYESSVFCTSIVAQDSRGHIYHGRNLDYPFGNVLRKLTVDVQFLKNGQIAFTGTTFIGYVGLWTGQSPHKFTVSGDERDKGWWWENAIAALFRRHIPVSWLIRATLSESENFEAAVGKLAKTPLIADVYYIVGGTSPREGVVITRNRDGPADIWPLDPLNGAWFRVETNYDHWKPAPKEDDRRTSAIKALNATGQANLSLEALFQILSVVPVYNNFTIYTTVMSAGSPDKYMTRIRNPSRK,4.0
+CC(c1ccccc1)c1cc2cc3c(n[nH]c3cc2[nH]c1=O)N1CCOCC1,MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS,7.301029995663981
+OC(=O)c1csc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1,MSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEMETPSAINGNPSWHLADSPAVNGATAHSSSLDAREVIPMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERFNRWFLTGMTVAGVVLLGSLFSRK,7.886056647693163
+CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccc(C)c4ccccc34)CC2)c1=O,MEPLFPAPFWEVIYGSHLQGNLSLLSPNHSLLPPHLLLNASHGAFLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRKFCCASALRRDVQVSDRVRSIAKDVALACKTSETVPRPA,8.568636235841012
+Cc1ccc(cc1)-c1ccc2c3nc([nH]c3c(=O)[nH]c2c1)-c1c(F)cccc1Cl,MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR,4.522878745280337
+CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1,MALSDLVLLRWLRDSRHSRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSIKHEKNSTEIQTTRPELVVSTSESIFSYYNNSTVLITGNATGTLPGGQSHKATSTQHTVANTTVPSDCPSEDRDLLNENVQVGLLFASKATVQLLTNPFIGLLTNRIGYPIPMFAGFCIMFISTVMFAFSSSYAFLLIARSLQGIGSSCSSVAGMGMLASVYTDDEERGKPMGIALGGLAMGVLVGPPFGSVLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQPESQKGTPLTTLLKDPYILIAAGSICFANMGIAMLEPALPIWMMETMCSRKWQLGVAFLPASISYLIGTNIFGILAHKMGRWLCALLGMVIVGISILCIPFAKNIYGLIAPNFGVGFAIGMVDSSMMPIMGYLVDLRHVSVYGSVYAIADVAFCMGYAIGPSAGGAIAKAIGFPWLMTIIGIIDIAFAPLCFFLRSPPAKEEKMAILMDHNCPIKRKMYTQNNVQSYPIGDDEESESD,6.327902142064283
+CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,4.920818753952375
+CSC[C@@H](CO)NCc1c[nH]c2c(N)ncnc12,MASGTTTTAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLPRH,8.356547323513812
+COC(=O)CCc1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1C,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.356547323513812
+Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1,MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS,5.619788758288394
+CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1,MDAKARNCLLQHREALEKDIKTSYIMDHMISDGFLTISEEEKVRNEPTQQQRAAMLIKMILKKDNDSYVSFYNALLHEGYKDLAALLHDGIPVVSSSSGKDSVSGITSYVRTVLCEGGVPQRPVVFVTRKKLVNAIQQKLSKLKGEPGWVTIHGMAGCGKSVLAAEAVRDHSLLEGCFPGGVHWVSVGKQDKSGLLMKLQNLCTRLDQDESFSQRLPLNIEEAKDRLRILMLRKHPRSLLILDDVWDSWVLKAFDSQCQILLTTRDKSVTDSVMGPKYVVPVESSLGKEKGLEILSLFVNMKKADLPEQAHSIIKECKGSPLVVSLIGALLRDFPNRWEYYLKQLQNKQFKRIRKSSSYDYEALDEAMSISVEMLREDIKDYYTDLSILQKDVKVPTKVLCILWDMETEEVEDILQEFVNKSLLFCDRNGKSFRYYLHDLQVDFLTEKNCSQLQDLHKKIITQFQRYHQPHTLSPDQEDCMYWYNFLAYHMASAKMHKELCALMFSLDWIKAKTELVGPAHLIHEFVEYRHILDEKDCAVSENFQEFLSLNGHLLGRQPFPNIVQLGLCEPETSEVYQQAKLQAKQEVDNGMLYLEWINKKNITNLSRLVVRPHTDAVYHACFSEDGQRIASCGADKTLQVFKAETGEKLLEIKAHEDEVLCCAFSTDDRFIATCSVDKKVKIWNSMTGELVHTYDEHSEQVNCCHFTNSSHHLLLATGSSDCFLKLWDLNQKECRNTMFGHTNSVNHCRFSPDDKLLASCSADGTLKLWDATSANERKSINVKQFFLNLEDPQEDMEVIVKCCSWSADGARIMVAAKNKIFLFDIHTSGLLGEIHTGHHSTIQYCDFSPQNHLAVVALSQYCVELWNTDSRSKVADCRGHLSWVHGVMFSPDGSSFLTSSDDQTIRLWETKKVCKNSAVMLKQEVDVVFQENEVMVLAVDHIRRLQLINGRTGQIDYLTEAQVSCCCLSPHLQYIAFGDENGAIEILELVNNRIFQSRFQHKKTVWHIQFTADEKTLISSSDDAEIQVWNWQLDKCIFLRGHQETVKDFRLLKNSRLLSWSFDGTVKVWNIITGNKEKDFVCHQGTVLSCDISHDATKFSSTSADKTAKIWSFDLLLPLHELRGHNGCVRCSAFSVDSTLLATGDDNGEIRIWNVSNGELLHLCAPLSEEGAATHGGWVTDLCFSPDGKMLISAGGYIKWWNVVTGESSQTFYTNGTNLKKIHVSPDFKTYVTVDNLGILYILQTLE,4.0
+COc1cc(Nc2ncc3CCN(c3n2)c2ccccn2)cc(OC)c1OC,MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH,7.0
+COc1ccc2n(Cc3ccc(F)cc3)c(C)c(CC(NS(=O)(=O)c3ccc(OCC#CC)cc3)C(O)=O)c2c1,MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDLQTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVVGEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQSPKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGNSRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINATCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSCKVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLSINTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMDSASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKDPFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC,6.494850021680094
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,MELQAARACFALLWGCALAAAAAAQGKEVVLLDFAAAGGELGWLTHPYGKGWDLMQNIMNDMPIYMYSVCNVMSGDQDNWLRTNWVYRGEAERIFIELKFTVRDCNSFPGGASSCKETFNLYYAESDLDYGTNFQKRLFTKIDTIAPDEITVSSDFEARHVKLNVEERSVGPLTRKGFYLAFQDIGACVALLSVRVYYKKCPELLQGLAHFPETIAGSDAPSLATVAGTCVDHAVVPPGGEEPRMHCAVDGEWLVPIGQCLCQAGYEKVEDACQACSPGFFKFEASESPCLECPEHTLPSPEGATSCECEEGFFRAPQDPASMPCTRPPSAPHYLTAVGMGAKVELRWTPPQDSGGREDIVYSVTCEQCWPESGECGPCEASVRYSEPPHGLTRTSVTVSDLEPHMNYTFTVEARNGVSGLVTSRSFRTASVSINQTEPPKVRLEGRSTTSLSVSWSIPPPQQSRVWKYEVTYRKKGDSNSYNVRRTEGFSVTLDDLAPDTTYLVQVQALTQEGQGAGSKVHEFQTLSPEGSGNLAVIGGVAVGVVLLLVLAGVGFFIHRRRKNQRARQSPEDVYFSKSEQLKPLKTYVDPHTYEDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSGSEGVPFRTVSEWLESIKMQQYTEHFMAAGYTAIEKVVQMTNDDIKRIGVRLPGHQKRIAYSLLGLKDQVNTVGIPI,5.0
+CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,5.259637310505756
+FC(F)(F)c1ccc(cn1)-c1cnc2nc(COc3ccccn3)cn2c1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,6.522878745280337
+COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1C,MEFVKCLGHPEEFYNLLRFRMGGRRNFIPKMDRNSLSNSLKTCYKYLDQTSRSFAAVIQALDGDIRHAVCVFYLILRAMDTVEDDMAISVEKKIPLLRNFHTFLYEPEWRFTESKEKHRVVLEDFPTISLEFRNLAEKYQTVIADICHRMGCGMAEFLNKDVTSKQDWDKYCHYVAGLVGIGLSRLFSASEFEDPIVGEDTECANSMGLFLQKTNIIRDYLEDQQEGRQFWPQEVWGKYVKKLEDFVKPENVDVAVKCLNELITNALQHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNHQVFKGVVKIRKGQAVTLMMDATNMPAVKAIIYQYIEEIYHRVPNSDPSASKAKQLISNIRTQSLPNCQLISRSHYSPIYLSFIMLLAALSWQYLSTLSQVTEDYVQREH,9.070581074285707
+CCCOc1ccc(C2CNC(=O)N2c2ccc3[nH]cnc3c2)c(F)c1,MAGGRHRRVVGTLHLLLLVAALPWASRGVSPSASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKTVSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL,5.0
+COCC[C@@H]1[C@@H](C)C\C=C\[C@@](CN2CCN(CC2)C(C)(C)C)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc23)C(=O)NS1(=O)=O,EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAG,10.075720713938118
+CNCCCCOc1ccccc1Cc1ccccc1,MFDGYDSCSEDTSSSSSSEESEEEVAPLPSNLPIIKNNGQVYTYPDGKSGMATCEMCGMVGVRDAFYSKTKRFCSVSCSRSYSSNSKKASILARLQGKPPTKKAKVLQKQPLVAKLAAYAQYQATLQNQAKTKAAVSMEGFSWGNYINSNSFIAAPVTCFKHAPMGTCWGDISENVRVEVPNTDCSLPTKVFWIAGIVKLAGYNALLRYEGFENDSGLDFWCNICGSDIHPVGWCAASGKPLVPPRTIQHKYTNWKAFLVKRLTGAKTLPPDFSQKVSESMQYPFKPCMRVEVVDKRHLCRTRVAVVESVIGGRLRLVYEESEDRTDDFWCHMHSPLIHHIGWSRSIGHRFKRSDITKKQDGHFDTPPHLFAKVKEVDQSGEWFKEGMKLEAIDPLNLSTICVATIRKVLADGFLMIGIDGSEAADGSDWFCYHATSPSIFPVGFCEINMIELTPPRGYTKLPFKWFDYLRETGSIAAPVKLFNKDVPNHGFRVGMKLEAVDLMEPRLICVATVTRIIHRLLRIHFDGWEEEYDQWVDCESPDLYPVGWCQLTGYQLQPPASQSSRENQSASSKQKKKAKSQQYKGHKKMTTLQLKEELLDGEDYNFLQGASDQESNGSANFYIKQEP,4.0
+OC(=O)CCC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O,MGRLGYWTLLVLPALLVWRDPAQNAAAEKGPPALNIAVLLGHSHDVTERELRNLWGPEQATGLPLDVNVVALLMNRTDPKSLITHVCDLMSGARIHGLVFGDDTDQEAVAQMLDFISSQTFIPILGIHGGASMIMADKDPTSTFFQFGASIQQQATVMLKIMQDYDWHVFSLVTTIFPGYRDFISFIKTTVDNSFVGWDMQNVITLDTSFEDAKTQVQLKKIHSSVILLYCSKDEAVLILSEARSLGLTGYDFFWIVPSLVSGNTELIPKEFPSGLISVSYDDWDYSLEARVRDGLGILTTAASSMLEKFSYIPEAKASCYGQAEKPETPLHTLHQFMVNVTWDGKDLSFTEEGYQVHPRLVVIVLNKDREWEKVGKWENQTLSLRHAVWPRYKSFSDCEPDDNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGMNVKKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRSNGTVSPSAFLEPFSASVWVMMFVMLLIVSAIAVFVFEYFSPVGYNRNLAKGKAPHGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEFVDQVTGLSDKKFQRPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVSLKTGKLDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFASTGYGIALQKGSPWKRQIDLALLQFVGDGEMEELETLWLTGICHNEKNEVMSSQLDIDNMAGVFYMLAAAMALSLITFIWEHLFYWKLRFCFTGVCSDRPGLLFSISRGIYSCIHGVHIEEKKKSPDFNLTGSQSNMLKLLRSAKNISNMSNMNSSRMDSPKRATDFIQRGSLIVDMVSDKGNLIYSDNRSFQGKDSIFGDNMNELQTFVANRHKDNLSNYVFQGQHPLTLNESNPNTVEVAVSTESKGNSRPRQLWKKSMESLRQDSLNQNPVSQRDEKTAENRTHSLKSPRYLPEEVAHSDISETSSRATCHREPDNNKNHKTKDNFKRSMASKYPKDCSDVDRTYMKTKASSPRDKIYTIDGEKEPSFHLDPPQFVENITLPENVGFPDTYQDHNENFRKGDSTLPMNRNPLHNEDGLPNNDQYKLYAKHFTLKDKGSPHSEGSDRYRQNSTHCRSCLSNLPTYSGHFTMRSPFKCDACLRMGNLYDIDEDQMLQETGNPATREEVYQQDWSQNNALQFQKNKLRINRQHSYDNILDKPREIDLSRPSRSISLKDRERLLEGNLYGSLFSVPSSKLLGNKSSLFPQGLEDSKRSKSLLPDHASDNPFLHTYGDDQRLVIGRCPSDPYKHSLPSQAVNDSYLRSSLRSTASYCSRDSRGHSDVYISEHVMPYAANKNTMYSTPRVLNSCSNRRVYKKMPSIESDV,4.6777807052660805
+Oc1ccc2C(=O)N(Cc3ccc(Cl)c(F)c3)C(=O)c2c1O,FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED,6.045757490560675
+CCCc1cc(N)c2cc(NC(=O)NCc3ccc(cc3)C(F)(F)F)ccc2n1,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,7.42021640338319
+CN(c1ccc(cc1)C1=CCOCC1)c1ccc2[C@H](CNc3cnccc3C(O)=O)CCOc2c1,MEVAEVESPLNPSCKIMTFRPSMEEFREFNKYLAYMESKGAHRAGLAKVIPPKEWKPRQCYDDIDNLLIPAPIQQMVTGQSGLFTQYNIQKKAMTVKEFRQLANSGKYCTPRYLDYEDLERKYWKNLTFVAPIYGADINGSIYDEGVDEWNIARLNTVLDVVEEECGISIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHFGEPKSWYAIPPEHGKRLERLAQGFFPSSSQGCDAFLRHKMTLISPSVLKKYGIPFDKITQEAGEFMITFPYGYHAGFNHGFNCAESTNFATVRWIDYGKVAKLCTCRKDMVKISMDIFVRKFQPDRYQLWKQGKDIYTIDHTKPTPASTPEVKAWLQRRRKVRKASRSFQCARSTSKRPKADEEEEVSDEVDGAEVPNPDSVTDDLKVSEKSEAAVKLRNTEASSEEESSASRMQVEQNLSDHIKLSGNSCLSTSVTEDIKTEDDKAYAYRSVPSISSEADDSIPLSSGYEKPEKSDPSELSWPKSPESCSSVAESNGVLTEGEESDVESHGNGLEPGEIPAVPSGERNSFKVPSIAEGENKTSKSWRHPLSRPPARSPMTLVKQQAPSDEELPEVLSIEEEVEETESWAKPLIHLWQTKSPNFAAEQEYNATVARMKPHCAICTLLMPYHKPDSSNEENDARWETKLDEVVTSEGKTKPLIPEMCFIYSEENIEYSPPNAFLEEDGTSLLISCAKCCVRVHASCYGIPSHEICDGWLCARCKRNAWTAECCLCNLRGGALKQTKNNKWAHVMCAVAVPEVRFTNVPERTQIDVGRIPLQRLKLKCIFCRHRVKRVSGACIQCSYGRCPASFHVTCAHAAGVLMEPDDWPYVVNITCFRHKVNPNVKSKACEKVISVGQTVITKHRNTRYYSCRVMAVTSQTFYEVMFDDGSFSRDTFPEDIVSRDCLKLGPPAEGEVVQVKWPDGKLYGAKYFGSNIAHMYQVEFEDGSQIAMKREDIYTLDEELPKRVKARFSTASDMRFEDTFYGADIIQGERKRQRVLSSRFKNEYVADPVYRTFLKSSFQKKCQKRQ,6.259637310505756
+Cc1cc(O)c(Cl)c2c1c1ccc(O)c(Cl)c1oc2=O,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,5.598427154323554
+Oc1c(ncc2cccnc12)C(=O)c1ccc(Oc2ccccc2)cc1,MGIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLIAVRQGGDVLQNEEGETTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGELAKRSERRAEAEKQLQQAQAAGAEQEVEKFTKRLVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTASEAKKLPIQEFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERIRSGVKRLSKSRQGSTQGRLDDFFKVTGSLSSAKRKEPEPKGSTKKKAKTGAAGKFKRGK,4.5376020021010435
+[O-]C(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1,MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR,4.0
+OC(=O)C(=O)Nc1cc(sc1C(O)=O)-c1ccc(F)cc1,MAPEPAPGRTMVPLVPALVMLGLVAGAHGDSKPVFIKVPEDQTGLSGGVASFVCQATGEPKPRITWMKKGKKVSSQRFEVIEFDDGAGSVLRIQPLRVQRDEAIYECTATNSLGEINTSAKLSVLEEEQLPPGFPSIDMGPQLKVVEKARTATMLCAAGGNPDPEISWFKDFLPVDPATSNGRIKQLRSGALQIESSEESDQGKYECVATNSAGTRYSAPANLYVRVRRVAPRFSIPPSSQEVMPGGSVNLTCVAVGAPMPYVKWMMGAEELTKEDEMPVGRNVLELSNVVRSANYTCVAISSLGMIEATAQVTVKALPKPPIDLVVTETTATSVTLTWDSGNSEPVTYYGIQYRAAGTEGPFQEVDGVATTRYSIGGLSPFSEYAFRVLAVNSIGRGPPSEAVRARTGEQAPSSPPRRVQARMLSASTMLVQWEPPEEPNGLVRGYRVYYTPDSRRPPNAWHKHNTDAGLLTTVGSLLPGITYSLRVLAFTAVGDGPPSPTIQVKTQQGVPAQPADFQAEVESDTRIQLSWLLPPQERIIMYELVYWAAEDEDQQHKVTFDPTSSYTLEDLKPDTLYRFQLAARSDMGVGVFTPTIEARTAQSTPSAPPQKVMCVSMGSTTVRVSWVPPPADSRNGVITQYSVAYEAVDGEDRGRHVVDGISREHSSWDLVGLEKWTEYRVWVRAHTDVGPGPESSPVLVRTDEDVPSGPPRKVEVEPLNSTAVHVYWKLPVPSKQHGQIRGYQVTYVRLENGEPRGLPIIQDVMLAEAQWRPEESEDYETTISGLTPETTYSVTVAAYTTKGDGARSKPKIVTTTGAVPGRPTMMISTTAMNTALLQWHPPKELPGELLGYRLQYCRADEARPNTIDFGKDDQHFTVTGLHKGTTYIFRLAAKNRAGLGEEFEKEIRTPEDLPSGFPQNLHVTGLTTSTTELAWDPPVLAERNGRIISYTVVFRDINSQQELQNITTDTRFTLTGLKPDTTYDIKVRAWTSKGSGPLSPSIQSRTMPVEQVFAKNFRVAAAMKTSVLLSWEVPDSYKSAVPFKILYNGQSVEVDGHSMRKLIADLQPNTEYSFVLMNRGSSAGGLQHLVSIRTAPDLLPHKPLPASAYIEDGRFDLSMPHVQDPSLVRWFYIVVVPIDRVGGSMLTPRWSTPEELELDELLEAIEQGGEEQRRRRRQAERLKPYVAAQLDVLPETFTLGDKKNYRGFYNRPLSPDLSYQCFVLASLKEPMDQKRYASSPYSDEIVVQVTPAQQQEEPEMLWVTGPVLAVILIILIVIAILLFKRKRTHSPSSKDEQSIGLKDSLLAHSSDPVEMRRLNYQTPGMRDHPPIPITDLADNIERLKANDGLKFSQEYESIDPGQQFTWENSNLEVNKPKNRYANVIAYDHSRVILTSIDGVPGSDYINANYIDGYRKQNAYIATQGPLPETMGDFWRMVWEQRTATVVMMTRLEEKSRVKCDQYWPARGTETCGLIQVTLLDTVELATYTVRTFALHKSGSSEKRELRQFQFMAWPDHGVPEYPTPILAFLRRVKACNPLDAGPMVVHCSAGVGRTGCFIVIDAMLERMKHEKTVDIYGHVTCMRSQRNYMVQTEDQYVFIHEALLEAATCGHTEVPARNLYAHIQKLGQVPPGESVTAMELEFKLLASSKAHTSRFISANLPCNKFKNRLVNIMPYELTRVCLQPIRGVEGSDYINASFLDGYRQQKAYIATQGPLAESTEDFWRMLWEHNSTIIVMLTKLREMGREKCHQYWPAERSARYQYFVVDPMAEYNMPQYILREFKVTDARDGQSRTIRQFQFTDWPEQGVPKTGEGFIDFIGQVHKTKEQFGQDGPITVHCSAGVGRTGVFITLSIVLERMRYEGVVDMFQTVKTLRTQRPAMVQTEDQYQLCYRAALEYLGSFDHYAT,3.958607314841775
+COCc1ccc(NC(=O)c2c(C#Cc3cccnc3)n(c3ncnc(N)c23)C2(C)CC2)cc1,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,9.522878745280337
+CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(N)=O,MPPLLAPLLCLALLPALAARGPRCSQPGETCLNGGKCEAANGTEACVCGGAFVGPRCQDPNPCLSTPCKNAGTCHVVDRRGVADYACSCALGFSGPLCLTPLDNACLTNPCRNGGTCDLLTLTEYKCRCPPGWSGKSCQQADPCASNPCANGGQCLPFEASYICHCPPSFHGPTCRQDVNECGQKPGLCRHGGTCHNEVGSYRCVCRATHTGPNCERPYVPCSPSPCQNGGTCRPTGDVTHECACLPGFTGQNCEENIDDCPGNNCKNGGACVDGVNTYNCRCPPEWTGQYCTEDVDECQLMPNACQNGGTCHNTHGGYNCVCVNGWTGEDCSENIDDCASAACFHGATCHDRVASFYCECPHGRTGLLCHLNDACISNPCNEGSNCDTNPVNGKAICTCPSGYTGPACSQDVDECSLGANPCEHAGKCINTLGSFECQCLQGYTGPRCEIDVNECVSNPCQNDATCLDQIGEFQCICMPGYEGVHCEVNTDECASSPCLHNGRCLDKINEFQCECPTGFTGHLCQYDVDECASTPCKNGAKCLDGPNTYTCVCTEGYTGTHCEVDIDECDPDPCHYGSCKDGVATFTCLCRPGYTGHHCETNINECSSQPCRHGGTCQDRDNAYLCFCLKGTTGPNCEINLDDCASSPCDSGTCLDKIDGYECACEPGYTGSMCNINIDECAGNPCHNGGTCEDGINGFTCRCPEGYHDPTCLSEVNECNSNPCVHGACRDSLNGYKCDCDPGWSGTNCDINNNECESNPCVNGGTCKDMTSGYVCTCREGFSGPNCQTNINECASNPCLNQGTCIDDVAGYKCNCLLPYTGATCEVVLAPCAPSPCRNGGECRQSEDYESFSCVCPTGWQGQTCEVDINECVLSPCRHGASCQNTHGGYRCHCQAGYSGRNCETDIDDCRPNPCHNGGSCTDGINTAFCDCLPGFRGTFCEEDINECASDPCRNGANCTDCVDSYTCTCPAGFSGIHCENNTPDCTESSCFNGGTCVDGINSFTCLCPPGFTGSYCQHDVNECDSQPCLHGGTCQDGCGSYRCTCPQGYTGPNCQNLVHWCDSSPCKNGGKCWQTHTQYRCECPSGWTGLYCDVPSVSCEVAAQRQGVDVARLCQHGGLCVDAGNTHHCRCQAGYTGSYCEDLVDECSPSPCQNGATCTDYLGGYSCKCVAGYHGVNCSEEIDECLSHPCQNGGTCLDLPNTYKCSCPRGTQGVHCEINVDDCNPPVDPVSRSPKCFNNGTCVDQVGGYSCTCPPGFVGERCEGDVNECLSNPCDARGTQNCVQRVNDFHCECRAGHTGRRCESVINGCKGKPCKNGGTCAVASNTARGFICKCPAGFEGATCENDARTCGSLRCLNGGTCISGPRSPTCLCLGPFTGPECQFPASSPCLGGNPCYNQGTCEPTSESPFYRCLCPAKFNGLLCHILDYSFGGGAGRDIPPPLIEEACELPECQEDAGNKVCSLQCNNHACGWDGGDCSLNFNDPWKNCTQSLQCWKYFSDGHCDSQCNSAGCLFDGFDCQRAEGQCNPLYDQYCKDHFSDGHCDQGCNSAECEWDGLDCAEHVPERLAAGTLVVVVLMPPEQLRNSSFHFLRELSRVLHTNVVFKRDAHGQQMIFPYYGREEELRKHPIKRAAEGWAAPDALLGQVKASLLPGGSEGGRRRRELDPMDVRGSIVYLEIDNRQCVQASSQCFQSATDVAAFLGALASLGSLNIPYKIEAVQSETVEPPPPAQLHFMYVAAAAFVLLFFVGCGVLLSRKRRRQHGQLWFPEGFKVSEASKKKRREPLGEDSVGLKPLKNASDGALMDDNQNEWGDEDLETKKFRFEEPVVLPDLDDQTDHRQWTQQHLDAADLRMSAMAPTPPQGEVDADCMDVNVRGPDGFTPLMIASCSGGGLETGNSEEEEDAPAVISDFIYQGASLHNQTDRTGETALHLAARYSRSDAAKRLLEASADANIQDNMGRTPLHAAVSADAQGVFQILIRNRATDLDARMHDGTTPLILAARLAVEGMLEDLINSHADVNAVDDLGKSALHWAAAVNNVDAAVVLLKNGANKDMQNNREETPLFLAAREGSYETAKVLLDHFANRDITDHMDRLPRDIAQERMHHDIVRLLDEYNLVRSPQLHGAPLGGTPTLSPPLCSPNGYLGSLKPGVQGKKVRKPSSKGLACGSKEAKDLKARRKKSQDGKGCLLDSSGMLSPVDSLESPHGYLSDVASPPLLPSPFQQSPSVPLNHLPGMPDTHLGIGHLNVAAKPEMAALGGGGRLAFETGPPRLSHLPVASGTSTVLGSSSGGALNFTVGGSTSLNGQCEWLSRLQSGMVPNQYNPLRGSVAPGPLSTQAPSLQHGMVGPLHSSLAASALSQMMSYQGLPSTRLATQPHLVQTQQVQPQNLQMQQQNLQPANIQQQQSLQPPPPPPQPHLGVSSAASGHLGRSFLSGEPSQADVQPLGPSSLAVHTILPQESPALPTSLPSSLVPPVTAAQFLTPPSQHSYSSPVDNTPSHQLQVPEHPFLTPSPESPDQWSSSSPHSNVSDWSEGVSSPPTSMQSQIARIPEAFK,7.193141970481182
+FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl,MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKLYQRKEPVISSVHTKVKGIAEVKEEIVENGVKKLVHSVFDTADYTFPLQGNSFFVMTNFLKTEGQEQRLCPEYPTRRTLCSSDRGCKKGWMDPQSKGIQTGRCVVYEGNQKTCEVSAWCPIEAVEEAPRPALLNSAENFTVLIKNNIDFPGHNYTTRNILPGLNITCTFHKTQNPQCPIFRLGDIFRETGDNFSDVAIQGGIMGIEIYWDCNLDRWFHHCRPKYSFRRLDDKTTNVSLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLAAVFIDFLIDTYSSNCCRSHIYPWCKCCQPCVVNEYYYRKKCESIVEPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY,7.229147988357855
+CCCCCCCCCCCCC1CC(C(=O)Nc2c(cccc2C(C)C)C(C)C)C(=O)N1,PLFLKEVGSHFDDFVTNLIEKSASLDNGGCALTTFSILKEMKNNHRAKDLRAPPEQGKIFVARRSLLDELFEVDHIRTIYHMFIALLILFILSTLVVDYIDEGRLVLEFNLLSYAFGKLPTVVWTWWTMFLSTLSIPYFLFQHWANGYSKSSHPLMYSLFHGLLFMVFQLGILGFGPTYIVLAYTLPPASRFIVILEQIRLIMKAHSFVRENVPRVLNSAKEKSSTVPIPTVNQYLYFLFAPTLIYRDSYPRTPTVRWGYVAMQFAQVFGCLFYVYYIFERLCAPLFRNIKQEPFSARVLVLCIF,7.275724130399211
+CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CCCc1c[nH]c2ccccc12,MPSYTVTVATGSQWFAGTDDYIYLSLIGSAGCSEKHLLDKAFYNDFERGGRDSYDVTVDEELGEIYLVKIEKRKYRLHDDWYLKYITLKTPHDYIEFPCYRWITGEGEIVLRDGCAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWHDFADFEKIFVKISNTISERVKNHWQEDLMFGYQFLNGCNPVLIKRCTELPKKLPVTTEMVECSLERQLSLEQEVQEGNIFIVDYELLDGIDANKTDPCTHQFLAAPICLLYKNLANKIVPIAIQLNQTPGEKNPIFLPTDSKYDWLLAKIWVRSSDFHIHQTITHLLRTHLVSEVFGIAMYRQLPAVHPLFKLLVAHVRFTIAINTKAREQLNCEYGLFDKANATGGGGHVQMVQRAVQDLTYSSLCFPEAIKARGMDNTEDIPYYFYRDDGLLVWEAIQSFTTEVVSIYYEDDQVVEEDQELQDFVKDVYVYGMRGRKASGFPKSIKSREKLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMIRFRKNLEAIVSVIAERNKNKKLPYYYLSPDRIPNSVAI,6.130768280269024
+O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(CC1)c1ccccc1,MTFRDILSVTFEGPRSSSSTGGSGAGGGAGTVGPEGGAVGGVPGATGGGAVVGTGSGEDNQSSTGEPGAAASGEVNGSAAVGGLVVSAQGVGVGVFLAAFILTAVAGNLLVILSVACNRHLQTVTNYFIVNLAVADLLLSAAVLPFSATMEVLGFWAFGRTFCDVWAAVDVLCCTASILSLCTISVDRYVGVRHSLKYPAIMTERKAAAILALLWAVALVVSVGPLLGWKEPVPPDERFCGITEEVGYAIFSSVCSFYLPMAVIVVMYCRVYVVARSTTRSLEAGIKREPGKASEVVLRIHCRGAATSAKGYPGTQSSKGHTLRSSLSVRLLKFSREKKAAKTLAIVVGVFVLCWFPFFFVLPLGSLFPQLKPSEGVFKVIFWLGYFNSCVNPLIYPCSSREFKRAFLRLLRCQCRRRRRRLWAVYGHHWRASTGDARSDCAPSPRIAPPGAPLALTAHPGAGSADTPETQDSVSSSRKPASALREWRLLGPLQRPTTQLRAKVSSLSHKIRSGARRAETACALRSEVEAVSLNVPQDGAEAVICQAYEPGDYSNLRETDI,8.364516253185087
+Nc1ncc(nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1)C1CCC(CC1)C#N,MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS,10.354577730650908
+CCN(c1cccc2[nH]ncc12)c1nc(Nc2ccc3CNS(=O)(=O)c3c2)ncc1F,PEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,8.593459819566045
+CCCc1c(OCCCN2C(=O)Cc3cc(ccc23)C(O)=O)ccc2c(noc12)C(F)(F)F,MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDWVIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,5.356547323513812
+O=C(Nc1ccc(cc1)C12CC3CC(C1)CC(C3)(C2)c1ccc(cc1)C#N)c1ccccc1,MTELKAKGPRAPHVAGGPPSPEVGSPLLCRPAAGPFPGSQTSDTLPEVSAIPISLDGLLFPRPCQGQDPSDEKTQDQQSLSDVEGAYSRAEATRGAGGSSSSPPEKDSGLLDSVLDTLLAPSGPGQSQPSPPACEVTSSWCLFGPELPEDPPAAPATQRVLSPLMSRSGCKVGDSSGTAAAHKVLPRGLSPARQLLLPASESPHWSGAPVKPSPQAAAVEVEEEDGSESEESAGPLLKGKPRALGGAAAGGGAAAVPPGAAAGGVALVPKEDSRFSAPRVALVEQDAPMAPGRSPLATTVMDFIHVPILPLNHALLAARTRQLLEDESYDGGAGAASAFAPPRSSPCASSTPVAVGDFPDCAYPPDAEPKDDAYPLYSDFQPPALKIKEEEEGAEASARSPRSYLVAGANPAAFPDFPLGPPPPLPPRATPSRPGEAAVTAAPASASVSSASSSGSTLECILYKAEGAPPQQGPFAPPPCKAPGASGCLLPRDGLPSTSASAAAAGAAPALYPALGLNGLPQLGYQAAVLKEGLPQVYPPYLNYLRPDSEASQSPQYSFESLPQKICLICGDEASGCHYGVLTCGSCKVFFKRAMEGQHNYLCAGRNDCIVDKIRRKNCPACRLRKCCQAGMVLGGRKFKKFNKVRVVRALDAVALPQPVGVPNESQALSQRFTFSPGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK,6.393618634889395
+Cc1ccc2nc(SCc3ccc(cc3)[N+]([O-])=O)[nH]c2c1,MTEGARAADEVRVPLGAPPPGPAALVGASPESPGAPGREAERGSELGVSPSESPAAERGAELGADEEQRVPYPALAATVFFCLGQTTRPRSWCLRLVCNPWFEHVSMLVIMLNCVTLGMFRPCEDVECGSERCNILEAFDAFIFAFFAVEMVIKMVALGLFGQKCYLGDTWNRLDFFIVVAGMMEYSLDGHNVSLSAIRTVRVLRPLRAINRVPSMRILVTLLLDTLPMLGNVLLLCFFVFFIFGIVGVQLWAGLLRNRCFLDSAFVRNNNLTFLRPYYQTEEGEENPFICSSRRDNGMQKCSHIPGRRELRMPCTLGWEAYTQPQAEGVGAARNACINWNQYYNVCRSGDSNPHNGAINFDNIGYAWIAIFQVITLEGWVDIMYYVMDAHSFYNFIYFILLIIVGSFFMINLCLVVIATQFSETKQRESQLMREQRARHLSNDSTLASFSEPGSCYEELLKYVGHIFRKVKRRSLRLYARWQSRWRKKVDPSAVQGQGPGHRQRRAGRHTASVHHLVYHHHHHHHHHYHFSHGSPRRPGPEPGACDTRLVRAGAPPSPPSPGRGPPDAESVHSIYHADCHIEGPQERARVAHAAATAAASLRLATGLGTMNYPTILPSGVGSGKGSTSPGPKGKWAGGPPGTGGHGPLSLNSPDPYEKIPHVVGEHGLGQAPGHLSGLSVPCPLPSPPAGTLTCELKSCPYCTRALEDPEGELSGSESGDSDGRGVYEFTQDVRHGDRWDPTRPPRATDTPGPGPGSPQRRAQQRAAPGEPGWMGRLWVTFSGKLRRIVDSKYFSRGIMMAILVNTLSMGVEYHEQPEELTNALEISNIVFTSMFALEMLLKLLACGPLGYIRNPYNIFDGIIVVISVWEIVGQADGGLSVLRTFRLLRVLKLVRFLPALRRQLVVLVKTMDNVATFCTLLMLFIFIFSILGMHLFGCKFSLKTDTGDTVPDRKNFDSLLWAIVTVFQILTQEDWNVVLYNGMASTSSWAALYFVALMTFGNYVLFNLLVAILVEGFQAEGDANRSDTDEDKTSVHFEEDFHKLRELQTTELKMCSLAVTPNGHLEGRGSLSPPLIMCTAATPMPTPKSSPFLDAAPSLPDSRRGSSSSGDPPLGDQKPPASLRSSPCAPWGPSGAWSSRRSSWSSLGRAPSLKRRGQCGERESLLSGEGKGSTDDEAEDGRAAPGPRATPLRRAESLDPRPLRPAALPPTKCRDRDGQVVALPSDFFLRIDSHREDAAELDDDSEDSCCLRLHKVLEPYKPQWCRSREAWALYLFSPQNRFRVSCQKVITHKMFDHVVLVFIFLNCVTIALERPDIDPGSTERVFLSVSNYIFTAIFVAEMMVKVVALGLLSGEHAYLQSSWNLLDGLLVLVSLVDIVVAMASAGGAKILGVLRVLRLLRTLRPLRVISRAPGLKLVVETLISSLRPIGNIVLICCAFFIIFGILGVQLFKGKFYYCEGPDTRNISTKAQCRAAHYRWVRRKYNFDNLGQALMSLFVLSSKDGWVNIMYDGLDAVGVDQQPVQNHNPWMLLYFISFLLIVSFFVLNMFVGVVVENFHKCRQHQEAEEARRREEKRLRRLERRRRSTFPSPEAQRRPYYADYSPTRRSIHSLCTSHYLDLFITFIICVNVITMSMEHYNQPKSLDEALKYCNYVFTIVFVFEAALKLVAFGFRRFFKDRWNQLDLAIVLLSLMGITLEEIEMSAALPINPTIIRIMRVLRIARVLKLLKMATGMRALLDTVVQALPQVGNLGLLFMLLFFIYAALGVELFGRLECSEDNPCEGLSRHATFSNFGMAFLTLFRVSTGDNWNGIMKDTLRECSREDKHCLSYLPALSPVYFVTFVLVAQFVLVNVVVAVLMKHLEESNKEAREDAELDAEIELEMAQGPGSARRVDADRPPLPQESPGARDAPNLVARKVSVSRMLSLPNDSYMFRPVVPASAPHPRPLQEVEMETYGAGTPLGSVASVHSPPAESCASLQIPLAVSSPARSGEPLHALSPRGTARSPSLSRLLCRQEAVHTDSLEGKIDSPRDTLDPAEPGEKTPVRPVTQGGSLQSPPRSPRPASVRTRKHTFGQRCVSSRPAAPGGEEAEASDPADEEVSHITSSACPWQPTAEPHGPEASPVAGGERDLRRLYSVDAQGFLDKPGRADEQWRPSAELGSGEPGEAKAWGPEAEPALGARRKKKMSPPCISVEPPAEDEGSARPSAAEGGSTTLRRRTPSCEATPHRDSLEPTEGSGAGGDPAAKGERWGQASCRAEHLTVPSFAFEPLDLGVPSGDPFLDGSHSVTPESRASSSGAIVPLEPPESEPPMPVGDPPEKRRGLYLTVPQCPLEKPGSPSATPAPGGGADDPV,5.355561410532161
+Cc1cc(COc2ccc(cc2)C(=O)NCC2(C3CCN(CC3)S(C)(=O)=O)C(=O)NC(=O)NC2=O)c2ccccc2n1,MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLMKEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFFFKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRPEPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITKNFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC,5.220403508742176
+C[C@@H](Oc1ccccc1-c1cccc(c1)[N+]([O-])=O)C1=NCCN1,MASPALAAALAVAAAAGPNASGAGERGSGGVANASGASWGPPRGQYSAGAVAGLAAVVGFLIVFTVVGNVLVVIAVLTSRALRAPQNLFLVSLASADILVATLVMPFSLANELMAYWYFGQVWCGVYLALDVLFCTSSIVHLCAISLDRYWSVTQAVEYNLKRTPRRVKATIVAVWLISAVISFPPLVSLYRQPDGAAYPQCGLNDETWYILSSCIGSFFAPCLIMGLVYARIYRVAKLRTRTLSEKRAPVGPDGASPTTENGLGAAAGAGENGHCAPPPADVEPDESSAAAERRRRRGALRRGGRRRAGAEGGAGGADGQGAGPGAAESGALTASRSPGPGGRLSRASSRSVEFFLSRRRRARSSVCRRKVAQAREKRFTFVLAVVMGVFVLCWFPFFFSYSLYGICREACQVPGPLFKFFFWIGYCNSSLNPVIYTVFNQDFRRSFKHILFRRRRRGFRQ,6.590066876668706
+CCOc1cc(-c2ccc(nc2)N2CCN(CC2)C(=O)C(N(C)C)c2ccc(F)cc2)c2c(cnn2c1)C#N,HCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYRSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,6.059483515067432
+COCCOCCOCCNc1nc2ccc3C[C@@H]4[C@@H]5CCCC[C@]5(CCN4C)c3c2s1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,6.0
+CN(C)Cc1ccncc1NC(=O)c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)N1CCCC1,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,9.318758762624412
+CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(O)=O,MPSYTVTVATGSQWFAGTDDYIYLSLVGSAGCSEKHLLDKPFYNDFERGAVDSYDVTVDEELGEIQLVRIEKRKYWLNDDWYLKYITLKTPHGDYIEFPCYRWITGDVEVVLRDGRAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGCNPVLIRRCTELPEKLPVTTEMVECSLERQLSLEQEVQQGNIFIVDFELLDGIDANKTDPCTLQFLAAPICLLYKNLANKIVPIAIQLNQIPGDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGIAMYRQLPAVHPIFKLLVAHVRFTIAINTKAREQLICECGLFDKANATGGGGHVQMVQRAMKDLTYASLCFPEAIKARGMESKEDIPYYFYRDDGLLVWEAIRTFTAEVVDIYYEGDQVVEEDPELQDFVNDVYVYGMRGRKSSGFPKSVKSREQLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMARFRKNLEAIVSVIAERNKKKQLPYYYLSPDRIPNSVAI,4.468521082957745
+[I-].CCCCCCCCCCCCCCCC[N+]1=C(C)N(Cc2ccccc2)CC1,MADEDLIFRLEGVDGGQSPRAGHDGDSDGDSDDEEGYFICPITDDPSSNQNVNSKVNKYYSNLTKSERYSSSGSPANSFHFKEAWKHAIQKAKHMPDPWAEFHLEDIATERATRHRYNAVTGEWLDDEVLIKMASQPFGRGAMRECFRTKKLSNFLHAQQWKGASNYVAKRYIEPVDRDVYFEDVRLQMEAKLWGEEYNRHKPPKQVDIMQMCIIELKDRPGKPLFHLEHYIEGKYIKYNSNSGFVRDDNIRLTPQAFSHFTFERSGHQLIVVDIQGVGDLYTDPQIHTETGTDFGDGNLGVRGMALFFYSHACNRICESMGLAPFDLSPRERDAVNQNTKLLQSAKTILRGTEEKCGSPQVRTLSGSRPPLLRPLSENSGDENMSDVTFDSLPSSPSSATPHSQKLDHLHWPVFSDLDNMASRDHDHLDNHRESENSGDSGYPSEKRGELDDPEPREHGHSYSNRKYESDEDSLGSSGRVCVEKWNLLNSSRLHLPRASAVALEVQRLNALDLEKKIGKSILGKVHLAMVRYHEGGRFCEKGEEWDQESAVFHLEHAANLGELEAIVGLGLMYSQLPHHILADVSLKETEENKTKGFDYLLKAAEAGDRQSMILVARAFDSGQNLSPDRCQDWLEALHWYNTALEMTDCDEGGEYDGMQDEPRYMMLAREAEMLFTGGYGLEKDPQRSGDLYTQAAEAAMEAMKGRLANQYYQKAEEAWAQMEE,7.221848749616356
+OCc1ccc(o1)C(=O)NN=Cc1cc(C(O)=O)c(Nc2ccc(I)cc2F)c(F)c1F,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,5.522878745280337
+CCCN1CCC[C@H](C1)c1cccc(CC#N)c1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.66354026615147
+CCN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(cc3)C#N)nc2c1,MATGGRRGAAAAPLLVAVAALLLGAAGHLYPGEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNYIVLNKDDNEECGDICPGTAKGKTNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKCKNSRRQGCHQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPKVCHLLEGEKTIDSVTSAQELRGCTVINGSLIINIRGGNNLAAELEANLGLIEEISGYLKIRRSYALVSLSFFRKLRLIRGETLEIGNYSFYALDNQNLRQLWDWSKHNLTITQGKLFFHYNPKLCLSEIHKMEEVSGTKGRQERNDIALKTNGDQASCENELLKFSYIRTSFDKILLRWEPYWPPDFRDLLGFMLFYKEAPYQNVTEFDGQDACGSNSWTVVDIDPPLRSNDPKSQNHPGWLMRGLKPWTQYAIFVKTLVTFSDERRTYGAKSDIIYVQTDATNPSVPLDPISVSNSSSQIILKWKPPSDPNGNITHYLVFWERQAEDSELFELDYCLKGLKLPSRTWSPPFESEDSQKHNQSEYEDSAGECCSCPKTDSQILKELEESSFRKTFEDYLHNVVFVPRKTSSGTGAEDPRPSRKRRSLGDVGNVTVAVPTVAAFPNTSSTSVPTSPEEHRPFEKVVNKESLVISGLRHFTGYRIELQACNQDTPEERCSVAAYVSARTMPEAKADDIVGPVTHEIFENNVVHLMWQEPKEPNGLIVLYEVSYRRYGDEELHLCVSRKHFALERGCRLRGLSPGNYSVRIRATSLAGNGSWTEPTYFYVTDYLDVPSNIAKIIIGPLIFVFLFSVVIGSIYLFLRKRQPDGPLGPLYASSNPEYLSASDVFPCSVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENKAPESEELEMEFEDMENVPLDRSSHCQREEAGGRDGGSSLGFKRSYEEHIPYTHMNGGKKNGRILTLPRSNPS,5.0
+CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C,MFQASMRSPNMEPFKQQKVEDFYDIGEELGSGQFAIVKKCREKSTGLEYAAKFIKKRQSRASRRGVSREEIEREVSILRQVLHHNVITLHDVYENRTDVVLILELVSGGELFDFLAQKESLSEEEATSFIKQILDGVNYLHTKKIAHFDLKPENIMLLDKNIPIPHIKLIDFGLAHEIEDGVEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANITAVSYDFDEEFFSQTSELAKDFIRKLLVKETRKRLTIQEALRHPWITPVDNQQAMVRRESVVNLENFRKQYVRRRWKLSFSIVSLCNHLTRSLMKKVHLRPDEDLRNCESDTEEDIARRKALHPRRRSSTS,6.823908740944319
+COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(nn4-c4ccc(C)nc4)C(C)(C)C)c3)c2cc1OC,MEHIQGAWKTISNGFGFKDAVFDGSSCISPTIVQQFGYQRRASDDGKLTDPSKTSNTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLHEHKGKKARLDWNTDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEHCSTKVPTMCVDWSNIRQLLLFPNSTIGDSGVPALPSLTMRRMRESVSRMPVSSQHRYSTPHAFTFNTSSPSSEGSLSQRQRSTSTPNVHMVSTTLPVDSRMIEDAIRSHSESASPSALSSSPNNLSPTGWSQPKTPVPAQRERAPVSGTQEKNKIRPRGQRDSSYYWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAFRNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKFQMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLATVKSRWSGSQQVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGELPYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEERPLFPQILSSIELLQHSLPKINRSASEPSLHRAAHTEDINACTLTTSPRLPVF,6.425968732272281
+CC(C1CN(C)C1)c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl,GQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISENCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,6.82102305270683
+C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2ccc(cn2)C2COC2)ccc1F,MQPSSLLPLALCLLAAPASALVRIPLHKFTSIRRTMSEVGGSVEDLIAKGPVSKYSQAVPAVTEGPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSASSASALGGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGRYYTVFDRDNNRVGFAEAARL,3.525201181199369
+Oc1ccc(cc1)N(C(=O)c1cc(-c2cc3OCOc3cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n2CCCCc12)c1ccc(OC(F)(F)F)cc1,MAQAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDADAAPLGAAPTPGIFSFQPESNPMPAVHRDMAARTSPLRPLVATAGPALSPVPPVVHLTLRRAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGPSMRPLFDFSWLSLKTLLSLALVGACITLGAYLGHK,7.292429823902063
+COc1ccc(Cn2c3ncc(CN4CCN(CC5CCOC5)CC4)cc3c3ncnn3c2=O)cc1,MELSPRSPPEMLEESDCPSPLELKSAPSKKMWIKLRSLLRYMVKQLENGEINIEELKKNLEYTASLLEAVYIDETRQILDTEDELQELRSDAVPSEVRDWLASTFTQQARAKGRRAEEKPKFRSIVHAVQAGIFVERMFRRTYTSVGPTYSTAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVQPLADEDSKSKNQPSFQWRQPSLDVEVGDPNPDVVSFRSTWVKRIQENKQKWKERAASGITNQMSIDELSPCEEEAPPSPAEDEHNQNGNLD,5.259637310505756
+CC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O,MNNSTNSSNSGLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQEPVSPSLVQGRIVKPNNNNMPGSDEALEHNKIQNGKAPRDAVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIKIVTKTQKSDSCTPANTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR,5.0
+CN(C)Cc1ccc(cc1)S(=O)(=O)n1ccc(\C=C\C(=O)NO)c1,MTSTGQDSTTTRQRRSRQNPQSPPQDSSVTSKRNIKKGAVPRSIPNLAEVKKKGKMKKLGQAMEEDLIVGLQGMDLNLEAEALAGTGLVLDEQLNEFHCLWDDSFPEGPERLHAIKEQLIQEGLLDRCVSFQARFAEKEELMLVHSLEYIDLMETTQYMNEGELRVLADTYDSVYLHPNSYSCACLASGSVLRLVDAVLGAEIRNGMAIIRPPGHHAQHSLMDGYCMFNHVAVAARYAQQKHRIRRVLIVDWDVHHGQGTQFTFDQDPSVLYFSIHRYEQGRFWPHLKASNWSTTGFGQGQGYTINVPWNQVGMRDADYIAAFLHVLLPVALEFQPQLVLVAAGFDALQGDPKGEMAATPAGFAQLTHLLMGLAGGKLILSLEGGYNLRALAEGVSASLHTLLGDPCPMLESPGAPCRSAQASVSCALEALEPFWEVLVRSTETVERDNMEEDNVEESEEEGPWEPPVLPILTWPVLQSRTGLVYDQNMMNHCNLWDSHHPEVPQRILRIMCRLEELGLAGRCLTLTPRPATEAELLTCHSAEYVGHLRATEKMKTRELHRESSNFDSIYICPSTFACAQLATGAACRLVEAVLSGEVLNGAAVVRPPGHHAEQDAACGFCFFNSVAVAARHAQTISGHALRILIVDWDVHHGNGTQHMFEDDPSVLYVSLHRYDHGTFFPMGDEGASSQIGRAAGTGFTVNVAWNGPRMGDADYLAAWHRLVLPIAYEFNPELVLVSAGFDAARGDPLGGCQVSPEGYAHLTHLLMGLASGRIILILEGGYNLTSISESMAACTRSLLGDPPPLLTLPRPPLSGALASITETIQVHRRYWRSLRVMKVEDREGPSSSKLVTKKAPQPAKPRLAERMTTREKKVLEAGMGKVTSASFGEESTPGQTNSETAVVALTQDQPSEAATGGATLAQTISEAAIGGAMLGQTTSEEAVGGATPDQTTSEETVGGAILDQTTSEDAVGGATLGQTTSEEAVGGATLAQTTSEAAMEGATLDQTTSEEAPGGTELIQTPLASSTDHQTPPTSPVQGTTPQISPSTLIGSLRTLELGSESQGASESQAPGEENLLGEAAGGQDMADSMLMQGSRGLTDQAIFYAVTPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPHPH,7.142667503568731
+CN(C)C(=O)Cn1cc(C)c2ncc(cc12)-c1cccc(c1)C(F)(F)F,MKPRAECCSPKFWLVLAVLAVSGSRARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIVTENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSASSIDGLYDCDNPPFTTQSRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHIKHGTGDKHGVVSGVPAPWEKNLTNVEWEDRSGGNFCRSCPSKLHNYSTTVTGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASTTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMSAGESTFANNKSSVPTAGHHHHNNPGGGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKARPDFRALVTNKPVVSALHGAVPARFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,7.100179497572904
+CC(C)N(C)C1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2n1)-c1cn2ncnc2c(C)c1C,MGFCRSALHPLSLLVQAIMLAMTLALGTLPAFLPCELQPHGLVNCNWLFLKSVPHFSMAAPRGNVTSLSLSSNRIHHLHDSDFAHLPSLRHLNLKWNCPPVGLSPMHFPCHMTIEPSTFLAVPTLEELNLSYNNIMTVPALPKSLISLSLSHTNILMLDSASLAGLHALRFLFMDGNCYYKNPCRQALEVAPGALLGLGNLTHLSLKYNNLTVVPRNLPSSLEYLLLSYNRIVKLAPEDLANLTALRVLDVGGNCRRCDHAPNPCMECPRHFPQLHPDTFSHLSRLEGLVLKDSSLSWLNASWFRGLGNLRVLDLSENFLYKCITKTKAFQGLTQLRKLNLSFNYQKRVSFAHLSLAPSFGSLVALKELDMHGIFFRSLDETTLRPLARLPMLQTLRLQMNFINQAQLGIFRAFPGLRYVDLSDNRISGASELTATMGEADGGEKVWLQPGDLAPAPVDTPSSEDFRPNCSTLNFTLDLSRNNLVTVQPEMFAQLSHLQCLRLSHNCISQAVNGSQFLPLTGLQVLDLSHNKLDLYHEHSFTELPRLEALDLSYNSQPFGMQGVGHNFSFVAHLRTLRHLSLAHNNIHSQVSQQLCSTSLRALDFSGNALGHMWAEGDLYLHFFQGLSGLIWLDLSQNRLHTLLPQTLRNLPKSLQVLRLRDNYLAFFKWWSLHFLPKLEVLDLAGNQLKALTNGSLPAGTRLRRLDVSCNSISFVAPGFFSKAKELRELNLSANALKTVDHSWFGPLASALQILDVSANPLHCACGAAFMDFLLEVQAAVPGLPSRVKCGSPGQLQGLSIFAQDLRLCLDEALSWDCFALSLLAVALGLGVPMLHHLCGWDLWYCFHLCLAWLPWRGRQSGRDEDALPYDAFVVFDKTQSAVADWVYNELRGQLEECRGRWALRLCLEERDWLPGKTLFENLWASVYGSRKTLFVLAHTDRVSGLLRASFLLAQQRLLEDRKDVVVLVILSPDGRRSRYVRLRQRLCRQSVLLWPHQPSGQRSFWAQLGMALTRDNHHFYNRNFCQGPTAE,5.007579043947976
+CCOC(=O)c1nc2c3c(cn(-c4ccc(cc4)S(N)(=O)=O)c3ncn2n1)-c1ccc(Br)cc1,MPRRSLHAAAVLLLVILKEQPSSPAPVNGSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQVQVCTAAGLSLGIILSLALAGILGICIVVVVSIWLFRRKSIKKGDNKGVIYKPATKMETEAHA,6.437707135543525
+Cc1ccc(CC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2C(=O)c2ccccc2)cc1,MEEYDYSDVKPLPIETDLQDELCRIMYTEDYKRLMGLARALISLNELSPRALQLTAEIIDVAPAFYTIWNYRFNIVRHMMSESEDTVLYLNKELDWLDEVTLNNPKNYQIWSYRQSLLKLHPSPSFKRELPILKLMIDDDSKNYHVWSYRKWCCLFFSDFQHELAYASDLIETDIYNNSAWTHRMFYWVNAKDVISKVELADELQFIMDKIQLVPQNISPWTYLRGFQELFHDRLQWDSKVVDFATTFIGDVLSLPIGSPEDLPEIESSYALEFLAYHWGADPCTRDNAVKAYSLLAIKYDPIRKNLWHHKINNLN,5.698970004336019
+NS(=O)(=O)c1ccc(CNC2CC(=O)N(C2=O)c2cccc(Br)c2)cc1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,6.701146923590294
+CC(O)c1cncc(c1)-c1cnc2N(CCCc2c1)C(N)=O,MALRAKAEVCMAAPWLSLQRAQALSTRAARAPSTVLPFEAIPQRPGSRWLRLLQIWREQGYEHLHLEVHQTFQELGPIFRNGPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALRNKVVQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLSFLHALEVMFKSTVQLMFMPRSLSRWTSPKVWKEHFEAWDCIFQYGDNCIQKIYQELALSRPQQYTGIVAELLLNAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDVQQALRQESLAAAASISEHPQKATTELPLMRAALKETLRLYPVGLFLERVVSSDLVLQNYHIPAGTLVQVFLYSLGRNPALFPRPERYNPQRWLDIRGSGKNFHNVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHLQVETLTQEDIKMVYSFILRPSTFPLLTFRAIN,8.0
+SCCCCCCOc1ccccc1,MNSPNESDGMSGREPSLEILPRTSLHSIPVTVEVKPVLPRAMPSSMGGGGGGSPSPVELRGALVGSVDPTLREQQLQQELLALKQQQQLQKQLLFAEFQKQHDHLTRQHEVQLQKHLKQQQEMLAAKQQQEMLAAKRQQELEQQRQREQQRQEELEKQRLEQQLLILRNKEKSKESAIASTEVKLRLQEFLLSKSKEPTPGGLNHSLPQHPKCWGAHHASLDQSSPPQSGPPGTPPSYKLPLPGPYDSRDDFPLRKTASEPNLKVRSRLKQKVAERRSSPLLRRKDGTVISTFKKRAVEITGAGPGASSVCNSAPGSGPSSPNSSHSTIAENGFTGSVPNIPTEMLPQHRALPLDSSPNQFSLYTSPSLPNISLGLQATVTVTNSHLTASPKLSTQQEAERQALQSLRQGGTLTGKFMSTSSIPGCLLGVALEGDGSPHGHASLLQHVLLLEQARQQSTLIAVPLHGQSPLVTGERVATSMRTVGKLPRHRPLSRTQSSPLPQSPQALQQLVMQQQHQQFLEKQKQQQLQLGKILTKTGELPRQPTTHPEETEEELTEQQEVLLGEGALTMPREGSTESESTQEDLEEEDEEDDGEEEEDCIQVKDEEGESGAEEGPDLEEPGAGYKKLFSDAQPLQPLQVYQAPLSLATVPHQALGRTQSSPAAPGGMKSPPDQPVKHLFTTGVVYDTFMLKHQCMCGNTHVHPEHAGRIQSIWSRLQETGLLSKCERIRGRKATLDEIQTVHSEYHTLLYGTSPLNRQKLDSKKLLGPISQKMYAVLPCGGIGVDSDTVWNEMHSSSAVRMAVGCLLELAFKVAAGELKNGFAIIRPPGHHAEESTAMGFCFFNSVAITAKLLQQKLNVGKVLIVDWDIHHGNGTQQAFYNDPSVLYISLHRYDNGNFFPGSGAPEEVGGGPGVGYNVNVAWTGGVDPPIGDVEYLTAFRTVVMPIAHEFSPDVVLVSAGFDAVEGHLSPLGGYSVTARCFGHLTRQLMTLAGGRVVLALEGGHDLTAICDASEACVSALLSVELQPLDEAVLQQKPNINAVATLEKVIEIQSKHWSCVQKFAAGLGRSLREAQAGETEEAETVSAMALLSVGAEQAQAAAAREHSPRPAEEPMEQEPAL,4.958607314841775
+COc1ccc(cc1OC1CCCC1)C1(CCC(=O)CC1)C#N,MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSDSAERAERERQPHRPIERADAMDTSDRPGLRTTRMSWPSSFHGTGTGSGGAGGGSSRRFEAENGPTPSPGRSPLDSQASPGLVLHAGAATSQRRESFLYRSDSDYDMSPKTMSRNSSVTSEAHAEDLIVTPFAQVLASLRSVRSNFSLLTNVPVPSNKRSPLGGPTPVCKATLSEETCQQLARETLEELDWCLEQLETMQTYRSVSEMASHKFKRMLNRELTHLSEMSRSGNQVSEYISTTFLDKQNEVEIPSPTMKEREKQQAPRPRPSQPPPPPVPHLQPMSQITGLKKLMHSNSLNNSNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAIRQSPSPPPEEESRGPGHPPLPDKFQFELTLEEEEEEEISMAQIPCTAQEALTAQGLSGVEEALDATIAWEASPAQESLEVMAQEASLEAELEAVYLTQQAQSTGSAPVAPDEFSSREEFVVAVSHSSPSALALQSPLLPAWRTLSVSEHAPGLPGLPSTAAEVEAQREHQAAKRACSACAGTFGEDTSALPAPGGGGSGGDPT,7.356547323513812
+CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2N(CCc3c2[nH]c2ccccc32)C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,5.200659450546418
+COc1ccc2CN(CCCc3c[nH]c4ccc(F)cc34)CCc2c1,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,5.603800652904264
+Fc1ccc(cc1)C(NC(=O)CCN1CCC(CC1)c1ccccc1)c1ccncc1,MGRRALLLLLLSFLAPWATIALRPALRALGSLHLPTNPTSLPAVAKNYSVLYFQQKVDHFGFNTVKTFNQRYLVADKYWKKNGGSILFYTGNEGDIIWFCNNTGFMWDVAEELKAMLVFAEHRYYGESLPFGDNSFKDSRHLNFLTSEQALADFAELIKHLKRTIPGAENQPVIAIGGSYGGMLAAWFRMKYPHMVVGALAASAPIWQFEDLVPCGVFMKIVTTDFRKSGPHCSESIHRSWDAINRLSNTGSGLQWLTGALHLCSPLTSQDIQHLKDWISETWVNLAMVDYPYASNFLQPLPAWPIKVVCQYLKNPNVSDSLLLQNIFQALNVYYNYSGQVKCLNISETATSSLGTLGWSYQACTEVVMPFCTNGVDDMFEPHSWNLKELSDDCFQQWGVRPRPSWITTMYGGKNISSHTNIVFSNGELDPWSGGGVTKDITDTLVAVTISEGAHHLDLRTKNALDPMSVLLARSLEVRHMKNWIRDFYDSAGKQH,8.42021640338319
+CCCN(C)c1nc(NC2COC2)cc(n1)C(=O)NC[C@H](O)CN1CCc2ccccc2C1,MHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE,7.0
+CN(Cc1ccc(cc1)[N+]([O-])=O)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MTTSHQPQDRYKAVWLIFFMLGLGTLLPWNFFMTATQYFTNRLDMSQNVSLVTAELSKDAQASAAPAAPLPERNSLSAIFNNVMTLCAMLPLLLFTYLNSFLHQRIPQSVRILGSLVAILLVFLITAILVKVQLDALPFFVITMIKIVLINSFGAILQGSLFGLAGLLPASYTAPIMSGQGLAGFFASVAMICAIASGSELSESAFGYFITACAVIILTIICYLGLPRLEFYRYYQQLKLEGPGEQETKLDLISKGEEPRAGKEESGVSVSNSQPTNESHSIKAILKNISVLAFSVCFIFTITIGMFPAVTVEVKSSIAGSSTWERYFIPVSCFLTFNIFDWLGRSLTAVFMWPGKDSRWLPSLVLARLVFVPLLLLCNIKPRRYLTVVFEHDAWFIFFMAAFAFSNGYLASLCMCFGPKKVKPAEAETAGAIMAFFLCLGLALGAVFSFLFRAIV,6.509999358109048
+C[C@@H](NC(=O)c1cc(OCC2(C)COC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F,MAAAQPKYPAGATARRLARGCWSALWDYETPKVIVVRNRRLGVLYRAVQLLILLYFVWYVFIVQKSYQESETGPESSIITKVKGITTSEHKVWDVEEYVKPPEGGSVFSIITRVEATHSQTQGTCPESIRVHNATCLSDADCVAGELDMLGNGLRTGRCVPYYQGPSKTCEVFGWCPVEDGASVSQFLGTMAPNFTILIKNSIHYPKFHFSKGNIADRTDGYLKRCTFHEASDLYCPIFKLGFIVEKAGESFTELAHKGGVIGVIINWDCDLDLPASECNPKYSFRRLDPKHVPASSGYNFRFAKYYKINGTTTRTLIKAYGIRIDVIVHGQAGKFSLIPTIINLATALTSVGVGSFLCDWILLTFMNKNKVYSHKKFDKVCTPSHPSGSWPVTLARVLGQAPPEPGHRSEDQHPSPPSGQEGQQGAECGPAFPPLRPCPISAPSEQMVDTPASEPAQASTPTDPKGLAQL,6.621602099051862
+CCOC(=O)N1CCC(=CC1)c1cccn2nc(Nc3ccc(cc3)C(=O)NCCC3CCCN3)nc12,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,8.876148359032914
+O=C(C[C@@H]1C[C@H](NC1=O)C(=O)N1CCCC1)N1Cc2ccccc2C1,MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP,4.0
+CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(C)cc1)P(O)(O)=O,MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC,8.638272163982407
+CCOC(=O)N1CCC(CC1)(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O,MAKPLTDQEKRRQISIRGIVGVENVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDFNLRDFNVGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAGTVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSDLKISLSNESNKVNGN,6.013228265733755
+COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1,MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFVFLIMWCPFFITNILSVLCGKACNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSKYLRCDYKPDKKPPVRQIPRVAATALSGRELNVNIYRHTNERVARKANDPEPGIEMQVENLELPVNPSNVVSERISSV,5.928117992693874
+CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccccc2Cl)[C@@H]2OCC3=CC(=O)CCC3=C12,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,7.188424994129407
+Cn1cnc(c1)N1CCN2C(=O)N(C(=O)CC2(C)C1=O)c1c(F)cc(cc1F)C#Cc1ccccc1,MPGKRGLGWWWARLPLCLLLSLYGPWMPSSLGKPKGHPHMNSIRIDGDITLGGLFPVHGRGSEGKPCGELKKEKGIHRLEAMLFALDRINNDPDLLPNITLGARILDTCSRDTHALEQSLTFVQALIEKDGTEVRCGSGGPPIITKPERVVGVIGASGSSVSIMVANILRLFKIPQISYASTAPDLSDNSRYDFFSRVVPSDTYQAQAMVDIVRALKWNYVSTVASEGSYGESGVEAFIQKSREDGGVCIAQSVKIPREPKAGEFDKIIRRLLETSNARAVIIFANEDDIRRVLEAARRANQTGHFFWMGSDSWGSKIAPVLHLEEVAEGAVTILPKRMSVRGFDRYFSSRTLDNNRRNIWFAEFWEDNFHCKLSRHALKKGSHVKKCTNRERIGQDSAYEQEGKVQFVIDAVYAMGHALHAMHRDLCPGRVGLCPRMDPVDGTQLLKYIRNVNFSGIAGNPVTFNENGDAPGRYDIYQYQLRNDSAEYKVIGSWTDHLHLRIERMHWPGSGQQLPRSICSLPCQPGERKKTVKGMPCCWHCEPCTGYQYQVDRYTCKTCPYDMRPTENRTGCRPIPIIKLEWGSPWAVLPLFLAVVGIAATLFVVITFVRYNDTPIVKASGRELSYVLLAGIFLCYATTFLMIAEPDLGTCSLRRIFLGLGMSISYAALLTKTNRIYRIFEQGKRSVSAPRFISPASQLAITFSLISLQLLGICVWFVVDPSHSVVDFQDQRTLDPRFARGVLKCDISDLSLICLLGYSMLLMVTCTVYAIKTRGVPETFNEAKPIGFTMYTTCIVWLAFIPIFFGTSQSADKLYIQTTTLTVSVSLSASVSLGMLYMPKVYIILFHPEQNVPKRKRSLKAVVTAATMSNKFTQKGNFRPNGEAKSELCENLEAPALATKQTYVTYTNHAI,6.669586226650809
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(cc2)-c2ccc(Cl)cc2)C1=O,MFGLKRNAVIGLNLYCGGAGLGAGSGGATRPGGRLLATEKEASARREIGGGEAGAVIGGSAGASPPSTLTPDSRRVARPPPIGAEVPDVTATPARLLFFAPTRRAAPLEEMEAPAADAIMSPEEELDGYEPEPLGKRPAVLPLLELVGESGNNTSTDGSLPSTPPPAEEEEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAGVAGVGAGLAYLIR,4.301029995663981
+Fc1cc(Cl)cc(c1)N1CCN(CCN2Cc3ccccc3C2)C1=O,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,7.50003813440381
+C[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)nc(n1)-c1ccnc2[nH]ccc12,MAGTSAPGSKRRSEPPAPRPGPPPGTGHPPSKRARGFSAAAAPDPDDPFGAHGDFTADDLEELDTLASQALSQCPAAARDVSSDHKVHRLLDGMSKNPSGKNRETVPIKDNFELEVLQAQYKELKEKMKVMEEEVLIKNGEIKILRDSLHQTESVLEEQRRSHFLLEQEKTQALSDKEKEFSKKLQSLQSELQFKDAEMNELRTKLQTSERANKLAAPSVSHVSPRKNPSVVIKPEACSPQFGKTSFPTKESFSANMSLPHPCQTESGYKPLVGREDSKPHSLRGDSIKQEEAQKSFVDSWRQRSNTQGSILINLLLKQPLIPGSSLSLCHLLSSSSESPAGTPLQPPGFGSTLAGMSGLRTTGSYDGSFSLSALREAQNLAFTGLNLVARNECSRDGDPAEGGRRAFPLCQLPGAVHFLPLVQFFIGLHCQALQDLAAAKRSGAPGDSPTHSSCVSSGVETNPEDSVCILEGFSVTALSILQHLVCHSGAVVSLLLSGVGADSAAGEGNRSLVHRLSDGDMTSALRGVADDQGQHPLLKMLLHLLAFSSAATGHLQASVLTQCLKVLVKLAENTSCDFLPRFQCVFQVLPKCLSPETPLPSVLLAVELLSLLADHDQLAPQLCSHSEGCLLLLLYMYITSRPDRVALETQWLQLEQEVVWLLAKLGVQSPLPPVTGSNCQCNVEVVRALTVMLHRQWLTVRRAGGPPRTDQQRRTVRCLRDTVLLLHGLSQKDKLFMMHCVEVLHQFDQVMPGVSMLIRGLPDVTDCEEAALDDLCAAETDVEDPEVECG,8.522878745280337
+Cc1cc(N)nc(C)c1CNC(=O)c1ccc2C3OC(c2c1)c1cc(ccc31)-c1ccc(cc1F)C#N,MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA,6.570247719997592
+CNC(=O)c1c(oc2cc(N(c3cc4COB(O)c4c(Cl)c3)S(C)(=O)=O)c(cc12)C1CC1)-c1ccc(F)cc1,MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEMVRQIALFLLCWGEANQVRFTPECLCFIYKCASDYLDSAQCQQRPDPLPEGDFLNRVITPLYRFIRSQVYEIVDGRYVKSEKDHNKVIGYDDVNQLFWYPEGIAKIVMEDGTRLIDLPAEERYLKLGEIPWDDVFFKTYKETRSWLHLVTNFNRIWIMHISVYWMYCAYNAPTFYTHNYQQLVDNQPLAAYKWATAALGGTVASLIQVAATLCEWSFVPRKWAGAQHLSRRFWFLCVIMGINLGPVIFVFAYDKDTVYSTAAHVVGAVMFFVAVATLVFFSVMPLGGLFTSYMKKSTRSYVASQTFTASFAPLHGLDRWMSYLVWVTVFAAKYAESYFFLILSLRDPIRILSTTSMRCTGEYWWGNKICKVQPKIVLGLMIATDFILFFLDTYLWYIVVNTVFSVGKSFYLGISILTPWRNIFTRLPKRIYSKILATTDMEIKYKPKVLISQIWNAIIISMYREHLLAIDHVQKLLYHQVPSEIEGKRTLRAPTFFVSQDDNNFETEFFPRDSEAERRISFFAQSLSTPIPEPLPVDNMPTFTVLTPHYAERILLSLREIIREDDQFSRVTLLEYLKQLHPVEWDCFVKDTKILAEETAAYENNEDEPEKEDALKSQIDDLPFYCIGFKSAAPEYTLRTRIWASLRSQTLYRTISGFMNYSRAIKLLYRVENPEIVQMFGGNADGLERELEKMARRKFKFLVSMQRLAKFKPHELENAEFLLRAYPDLQIAYLDEEPPLNEGEEPRIYSALIDGHCEILENGRRRPKFRVQLSGNPILGDGKSDNQNHALIFYRGEYIQLIDANQDNYLEECLKIRSVLAEFEELGIEQIHPYTPGLKYEDQSTNHPVAIVGAREYIFSENSGVLGDVAAGKEQTFGTLFARTLAQIGGKLHYGHPDFINATFMTTRGGVSKAQKGLHLNEDIYAGMNAVLRGGRIKHCEYYQCGKGRDLGFGTILNFTTKIGAGMGEQMLSREYYYLGTQLPIDRFLTFYYAHPGFHLNNLFIQLSLQMFMLTLVNLHALAHESILCVYDRDKPITDVLYPIGCYNFHPAIDWVRRYTLSIFIVFWIAFVPIVVQELIERGLWKATQRFFRHILSLSPMFEVFAGQIYSSALLSDIAVGGARYISTGRGFATSRIPFSILYSRFAGSAIYMGSRSMLMLLFGTVAHWQAPLLWFWASLSALIFAPFIFNPHQFAWEDFFLDYRDYIRWLSRGNNKYHRNSWIGYVRMSRSRVTGFKRKLVGDESEKSAGDASRAHRTNLIMAEIIPCAIYAAGCFIAFTFINAQTGVKTTDEDRVNSTLRIIICTLAPIVIDIGVLFFCMGLSCCSGPLLGMCCKKTGSVMAGIAHGIAVVVHIVFFIVMWVLEGFSFVRMLIGVVTCIQCQRLIFHCMTVLLLTREFKNDHANTAFWTGKWYSTGLGYMAWTQPTRELTAKVIELSEFAADFVLGHVILIFQLPVICIPKIDKFHSIMLFWLKPSRQIRPPIYSLKQARLRKRMVRRYCSLYFLVLIIFAGCIVGPAVASAHVPKDLGSGLTGTFHNLVQPRNVSNNDTGSQMSTYKSHYYTHTPSLKTWSTIK,4.795880017344075
+CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)COc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C,MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH,5.221848749616356
+CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(O)=O)c3)c(C)c2)Oc2ccccc12,MWPNGSSLGPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARQGGSHTRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGQEAAQQRPRDSEVEMMAQLLGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRLSTRPRSLSLQPQLTQRSGLQ,5.0
+COc1ccccc1N1CCN(Cc2ccn(c2)-c2ccccc2C)CC1,MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR,8.00436480540245
+COc1cc2CCN=C(c3ccc(cc3)S(N)(=O)=O)c2cc1OC,MLFSALLLEVIWILAADGGQHWTYEGPHGQDHWPASYPECGNNAQSPIDIQTDSVTFDPDLPALQPHGYDQPGTEPLDLHNNGHTVQLSLPSTLYLGGLPRKYVAAQLHLHWGQKGSPGGSEHQINSEATFAELHIVHYDSDSYDSLSEAAERPQGLAVLGILIEVGETKNIAYEHILSHLHEVRHKDQKTSVPPFNLRELLPKQLGQYFRYNGSLTTPPCYQSVLWTVFYRRSQISMEQLEKLQGTLFSTEEEPSKLLVQNYRALQPLNQRMVFASFIQAGSSYTTGEMLSLGVGILVGCLCLLLAVYFIARKIRKKRLENRKSVVFTSAQATTEA,6.987162775294828
+Cc1[nH]c(nc1-c1ccc(cc1)C(F)(F)F)N1CCN(CC1)c1ncccc1C(F)(F)F,MEQRASLDSEESESPPQENSCLDPPDRDPNCKPPPVKPHIFTTRSRTRLFGKGDSEEASPLDCPYEEGGLASCPIITVSSVLTIQRPGDGPASVRPSSQDSVSAGEKPPRLYDRRSIFDAVAQSNCQELESLLPFLQRSKKRLTDSEFKDPETGKTCLLKAMLNLHNGQNDTIALLLDVARKTDSLKQFVNASYTDSYYKGQTALHIAIERRNMTLVTLLVENGADVQAAANGDFFKKTKGRPGFYFGELPLSLAACTNQLAIVKFLLQNSWQPADISARDSVGNTVLHALVEVADNTVDNTKFVTSMYNEILILGAKLHPTLKLEEITNRKGLTPLALAASSGKIGVLAYILQREIHEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFFVYCLYMIIFTAAAYYRPVEGLPPYKLKNTVGDYFRVTGEILSVSGGVYFFFRGIQYFLQRRPSLKSLFVDSYSEILFFVQSLFMLVSVVLYFSQRKEYVASMVFSLAMGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYLVFLFGFSTAVVTLIEDGKNNSLPMESTPHKCRGSACKPGNSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGFTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSGRVSGRNWKNFALVPLLRDASTRDRHATQQEEVQLKHYTGSLKPEDAEVFKDSMVPGEK,6.2020403562628035
+Cn1ccc(COc2ccc3nc([C@@H]4[C@@H](C(O)=O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)n1,MDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESRTQNGRSFQRTGTLAFERVYTANQNCVDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVGYLGERTQSTPGYIFGKRIILFLFLMSVAGIFNYYLIFFFGSDFENYIKTISTTISPLLLIP,5.72584215073632
+OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1,MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPTAAPGQKVMENSSGTPDILTRHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVEHQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKSCTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADFGWSVHAPSLRRKTMCGTLDYLPPEMIEGRMHNEKVDLWCIGVLCYELLVGNPPFESASHNETYRRIVKVDLKFPASVPMGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVLPPSALQSVA,5.2441251443275085
+Fc1cc(F)cc(NC(=O)c2cncc(n2)N2C[C@@H]3CNC[C@@H]3C2)c1,MAGHSNSMALFSFSLLWLCSGVLGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEDFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSDVASLDDFTPSGEWDIIALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPTLLFLQQPRHRCARQRLRLRRRQREREGAGALFFREGPAADPCTCFVNPASVQGLAGAFRAEPTAAGPGRSVGPCSCGLREAVDGVRFIADHMRSEDDDQSVREDWKYVAMVIDRLFLWIFVFVCVFGTVGMFLQPLFQNYTATTFLHPDHSAPSSK,4.0
+O=C1CC2CCc3cc(OC4CCN(CC4)C4CCC4)ccc3C2=NN1,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,4.7447274948966935
+CC(C)(O)C(O)CC[C@@](C)(C=C)\C=C\c1ccc(O)cc1,MTADKEKKRSSSERRKEKSRDAARCRRSKETEVFYELAHELPLPHSVSSHLDKASIMRLAISFLRTHKLLSSVCSENESEAEADQQMDNLYLKALEGFIAVVTQDGDMIFLSENISKFMGLTQVELTGHSIFDFTHPCDHEEIRENLSLKNGSGFGKKSKDMSTERDFFMRMKCTVTNRGRTVNLKSATWKVLHCTGQVKVYNNCPPHNSLCGYKEPLLSCLIIMCEPIQHPSHMDIPLDSKTFLSRHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIEKNDVVFSMDQTESLFKPHLMAMNSIFDSSGKGAVSEKSNFLFTKLKEEPEELAQLAPTPGDAIISLDFGNQNFEESSAYGKAILPPSQPWATELRSHSTQSEAGSLPAFTVPQAAAPGSTTPSATSSSSSCSTPNSPEDYYTSLDNDLKIEVIEKLFAMDTEAKDQCSTQTDFNELDLETLAPYIPMDGEDFQLSPICPEERLLAENPQSTPQHCFSAMTNIFQPLAPVAPHSPFLLDKFQQQLESKKTEPEHRPMSSIFFDAGSKASLPPCCGQASTPLSSMGGRSNTQWPPDPPLHFGPTKWAVGDQRTEFLGAAPLGPPVSPPHVSTFKTRSAKGFGARGPDVLSPAMVALSNKLKLKRQLEYEEQAFQDLSGGDPPGGSTSHLMWKRMKNLRGGSCPLMPDKPLSANVPNDKFTQNPMRGLGHPLRHLPLPQPPSAISPGENSKSRFPPQCYATQYQDYSLSSAHKVSGMASRLLGPSFESYLLPELTRYDCEVNVPVLGSSTLLQGGDLLRALDQAT,4.301029995663981
+Cn1nc(cc1OC(F)F)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12,MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS,7.0
+CN(C)Cc1nnc(o1)-c1c(C)[nH]c2c1c(cn(C)c2=O)C#CC(C)(O)C1CC1,QVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAELESLD,7.511449283499555
+COc1ccc(cc1)-c1cc(nn1-c1ccc(Cl)cc1)C(F)(F)F,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,6.1249387366083
+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](C)O)c2n1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,6.0
+CC\C=C\CC=CCC=CC=CC=CC1OC1CCCC(=O)OC,MNTTSSAAPPSLGVEFISLLAIILLSVALAVGLPGNSFVVWSILKRMQKRSVTALMVLNLALADLAVLLTAPFFLHFLAQGTWSFGLAGCRLCHYVCGVSMYASVLLITAMSLDRSLAVARPFVSQKLRTKAMARRVLAGIWVLSFLLATPVLAYRTVVPWKTNMSLCFPRYPSEGHRAFHLIFEAVTGFLLPFLAVVASYSDIGRRLQARRFRRSRRTGRLVVLIILTFAAFWLPYHVVNLAEAGRALAGQAAGLGLVGKRLSLARNVLIALAFLSSSVNPVLYACAGGGLLRSAGVGFVAKLLEGTGSEASSTRRGGSLGQTARSGPAALEPGPSESLTASSPLKLNELN,5.0
+C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTPNSTGEVPSPIPKGALGLSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLALPTLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRPLQPPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLYLEVYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARALTWRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLSLGSASAAAVPVAMGLGDQRYTAPWRAAAQRCLQGLWGRASRDSPGPSIAYHPSSQSSVDLDLN,4.616184634019569
+OC1CCc2oc3c(Cl)cc(cc3c2C1)S(=O)(=O)c1ccccc1,MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN,9.0
+C[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(Cl)c1,MHLCHAITNISHRNSDWSREVQASLYSLMSLIILATLVGNLIVIISISHFKQLHTPTNWLLHSMAIVDFLLGCLIMPCSMVRTVERCWYFGEILCKVHTSTDIMLSSASIFHLAFISIDRYCAVCDPLRYKAKINISTILVMILVSWSLPAVYAFGMIFLELNLKGVEELYRSQVSDLGGCSPFFSKVSGVLAFMTSFYIPGSVMLFVYYRIYFIAKGQARSINRTNVQVGLEGKSQAPQSKETKAAKTLGIMVGVFLVCWCPFFLCTVLDPFLGYVIPPSLNDALYWFGYLNSALNPMVYAFFYPWFRRALKMVLLGKIFQKDSSRSKLFL,8.920818753952375
+COC(=O)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC,MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC,6.301029995663981
+CCN(CC)CCOc1ccc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2c1,MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVVPSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEARTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQGEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDYFTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQMDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGRYIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFFALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYCNFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFPAPIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPLLDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNPNKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPLKGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGEDACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLIIAAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGATGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFISPLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVSCIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAAPPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPTSLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPSSLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP,8.119186407719209
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,MERPPGLRPGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGSLCTSFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLVVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELLSETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSDCVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSLLRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSEKMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGDLMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELFGHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLKIACTQSSARSLVGSSLEGAVTPQTSAWLPPTSAEHDHSLSCVVTPQDGETSAQMIEENLNCLGHLSTIIHEANEEQGNSMMNLDWSWLTE,5.0
+Cc1cccc(c1)C1(CCCCC1)N1CCC=CC1,MGGALGPALLLTSLLGAWARLGAGQGEQAVTVAVVFGSSGPLQTQARTRLTSQNFLDLPLEIQPLTVGVNNTNPSSILTQICGLLGAARVHGIVFEDNVDTEAVAQLLDFVSSQTHVPILSISGGSAVVLTPKEPGSAFLQLGVSLEQQLQVLFKVLEEYDWSAFAVITSLHPGHALFLEGVRAVADASYLSWRLLDVLTLELGPGGPRARTQRLLRQVDAPVLVAYCSREEAEVLFAEAAQAGLVGPGHVWLVPNLALGSTDAPPAAFPVGLISVVTESWRLSLRQKVRDGVAILALGAHSYRRQYGTLPAPAGDCRSHPGPVSPAREAFYRHLLNVTWEGRDFSFSPGGYLVRPTMVVIALNRHRLWEMVGRWDHGVLYMKYPVWPRYSTSLQPVVDSRHLTVATLEERPFVIVESPDPGTGGCVPNTVPCRRQSNHTFSSGDLTPYTKLCCKGFCIDILKKLAKVVKFSYDLYLVTNGKHGKRVRGVWNGMIGEVYYKRADMAIGSLTINEERSEIIDFSVPFVETGISVMVSRSNGTVSPSAFLEPYSPAVWVMMFVMCLTVVAITVFMFEYFSPVSYNQNLTKGKKPGGPSFTIGKSVWLLWALVFNNSVPIENPRGTTSKIMVLVWAFFAVIFLASYTANLAAFMIQEQYIDTVSGLSDKKFQRPQDQYPPFRFGTVPNGSTERNIRSNYRDMHTHMVKFNQRSVEDALTSLKMGKLDAFIYDAAVLNYMAGKDEGCKLVTIGSGKVFATTGYGIAMQKDSHWKRAIDLALLQLLGDGETQKLETVWLSGICQNEKNEVMSSKLDIDNMAGVFYMLLVAMGLALLVFAWEHLVYWKLRHSVPNSSQLDFLLAFSRGIYSCFNGVQSLPSPARPPSPDLTADSAQANVLKMLQAARDMVNTADVSSSLDRATRTIENWGNNRRVPAPTASGPRSSTPGPPGQPSPSGWGPPGGGRTPLARRAPQPPARPATCGPPLPDVSRPSCRHASDARWPVRVGHQGPHVSASERRALPERSLLPAHCHYSSFPRAERSGRPYLPLFPEPPEPDDLPLLGPEQLARREAMLRAAWARGPRPRHASLPSSVAEAFTRSNPLPARCTGHACACPCPQSRPSCRHLAQAQSLRLPSYPEACVEGVPAGVATWQPRQHVCLHAHTRLPFCWGTVCRHPPPCTSHSPWLIGTWEPPAHRVRTLGLGTGYRDSGVLEEVSREACGTQGFPRSCTWRRVSSLESEV,7.0915149811213505
+OC(=O)c1ccc(cc1)-n1c(\C=C\c2cccc(c2)C(F)(F)F)nc2ccccc2c1=O,MSTMHLLTFALLFSCSFARAACDPKIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLNATSVTHKPNAIQMALSVCEDLISSQVYAILVSHPPTPNDHFTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYNWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEARELEARVIILSASEDDAATVYRAAAMLNMTGSGYVWLVGEREISGNALRYAPDGIIGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFANYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGETEKPRGYQMSTRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFSPFGRFKVNSEEEEEDALTLSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLAAFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKRHKDARRKQMQLAFAAVNVWRKNLQDRKSGRAEPDPKKKATFRAITSTLASSFKRRRSSKDTSTGGGRGALQNQKDTVLPRRAIEREEGQLQLCSRHRES,4.886056647693163
+CCOC(=O)c1nc(nc(N2CCOCC2)c1OCC)-c1ccc(NC(=O)Nc2ccc(cc2)N2CCN(C)CC2)cc1,MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,6.978810700930062
+CC(C)C(=O)N1CCC(CC1)c1cc(-c2ccc(NC(=O)c3cc(nn(-c4ccccc4)c3=O)C3CC3)cc2)c2c(N)ncnn12,MALRRSMGRPGLPPLPLPPPPRLGLLLAALASLLLPESAAAGLKLMGAPVKLTVSQGQPVKLNCSVEGMEEPDIQWVKDGAVVQNLDQLYIPVSEQHWIGFLSLKSVERSDAGRYWCQVEDGGETEISQPVWLTVEGVPFFTVEPKDLAVPPNAPFQLSCEAVGPPEPVTIVWWRGTTKIGGPAPSPSVLNVTGVTQSTMFSCEAHNLKGLASSRTATVHLQALPAAPFNITVTKLSSSNASVAWMPGADGRALLQSCTVQVTQAPGGWEVLAVVVPVPPFTCLLRDLVPATNYSLRVRCANALGPSPYADWVPFQTKGLAPASAPQNLHAIRTDSGLILEWEEVIPEAPLEGPLGPYKLSWVQDNGTQDELTVEGTRANLTGWDPQKDLIVRVCVSNAVGCGPWSQPLVVSSHDRAGQQGPPHSRTSWVPVVLGVLTALVTAAALALILLRKRRKETRFGQAFDSVMARGEPAVHFRAARSFNRERPERIEATLDSLGISDELKEKLEDVLIPEQQFTLGRMLGKGEFGSVREAQLKQEDGSFVKVAVKMLKADIIASSDIEEFLREAACMKEFDHPHVAKLVGVSLRSRAKGRLPIPMVILPFMKHGDLHAFLLASRIGENPFNLPLQTLIRFMVDIACGMEYLSSRNFIHRDLAARNCMLAEDMTVCVADFGLSRKIYSGDYYRQGCASKLPVKWLALESLADNLYTVQSDVWAFGVTMWEIMTRGQTPYAGIENAEIYNYLIGGNRLKQPPECMEDVYDLMYQCWSADPKQRPSFTCLRMELENILGQLSVLSASQDPLYINIERAEEPTAGGSLELPGRDQPYSGAGDGSGMGAVGGTPSDCRYILTPGGLAEQPGQAEHQPESPLNETQRLLLLQQGLLPHSSC,7.0
+OC(C1CCOCC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1,APYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS,7.6777807052660805
+OC(=O)c1ccncc1NC[C@H]1CCCc2ccccc12,MAGVGPGGYAAEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRLDFLDQLAKFWELQGSTLKIPVVERKILDLYALSKIVASKGGFEMVTKEKKWSKVGSRLGYLPGKGTGSLLKSHYERILYPYELFQSGVSLMGVQMPNLDLKEKVEPEVLSTDTQTSPEPGTRMNILPKRTRRVKTQSESGDVSRNTELKKLQIFGAGPKVVGLAMGTKDKEDEVTRRRKVTNRSDAFNMQMRQRKGTLSVNFVDLYVCMFCGRGNNEDKLLLCDGCDDSYHTFCLIPPLPDVPKGDWRCPKCVAEECSKPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCTADWLPIGRQCVNHYRRLRRHCVFSHEELIFKMAADPECLDVGLAAMVCKELTLMTEEETRLRESVVQMGVLMSEEEVFELVPDDERQCSACRTTCFLSALTCSCNPERLVCLYHPTDLCPCPMQKKCLRYRYPLEDLPSLLYGVKVRAQSYDTWVSRVTEALSANFNHKKDLIELRVMLEDAEDRKYPENDLFRKLRDAVKEAETCASVAQLLLSKKQKHRQSPDSGRTRTKLTVEELKAFVQQLFSLPCVISQARQVKNLLDDVEEFHERAQEAMMDETPDSSKLQMLIDMGSSLYVELPELPRLKQELQQARWLDEVRLTLSDPQQVTLDVMKKLIDSGVGLAPHHAVEKAMAELQELLTVSERWEEKAKVCLQARPRHSVASLESIVNEAKNIPAFLPNVLSLKEALQKAREWTAKVEAIQSGSNYAYLEQLESLSAKGRPIPVRLEALPQVESQVAAARAWRERTGRTFLKKNSSHTLLQVLSPRTDIGVYGSGKNRRKKVKELIEKEKEKDLDLEPLSDLEEGLEETRDTAMVVAVFKEREQKEIEAMHSLRAANLAKMTMVDRIEEVKFCICRKTASGFMLQCELCKDWFHNSCVPLPKSSSQKKGSSWQAKEVKFLCPLCMRSRRPRLETILSLLVSLQKLPVRLPEGEALQCLTERAMSWQDRARQALATDELSSALAKLSVLSQRMVEQAAREKTEKIISAELQKAAANPDLQGHLPSFQQSAFNRVVSSVSSSPRQTMDYDDEETDSDEDIRETYGYDMKDTASVKSSSSLEPNLFCDEEIPIKSEEVVTHMWTAPSFCAEHAYSSASKSCSQGSSTPRKQPRKSPLVPRSLEPPVLELSPGAKAQLEELMMVGDLLEVSLDETQHIWRILQATHPPSEDRFLHIMEDDSMEEKPLKVKGKDSSEKKRKRKLEKVEQLFGEGKQKSKELKKMDKPRKKKLKLGADKSKELNKLAKKLAKEEERKKKKEKAAAAKVELVKESTEKKREKKVLDIPSKYDWSGAEESDDENAVCAAQNCQRPCKDKVDWVQCDGGCDEWFHQVCVGVSPEMAENEDYICINCAKKQGPVSPGPAPPPSFIMSYKLPMEDLKETS,7.0
+Cc1cn(Cc2cn3ccccc3n2)c2c(\C=C\C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12,MKETRGYGGDAPFCTRLNHSYTGMWAPERSAEARGNLTRPPGSGEDCGSVSVAFPITMLLTGFVGNALAMLLVSRSYRRRESKRKKSFLLCIGWLALTDLVGQLLTTPVVIVVYLSKQRWEHIDPSGRLCTFFGLTMTVFGLSSLFIASAMAVERALAIRAPHWYASHMKTRATRAVLLGVWLAVLAFALLPVLGVGQYTVQWPGTWCFISTGRGGNGTSSSHNWGNLFFASAFAFLGLLALTVTFSCNLATIKALVSRCRAKATASQSSAQWGRITTETAIQLMGIMCVLSVCWSPLLIMMLKMIFNQTSVEHCKTHTEKQKECNFFLIAVRLASLNQILDPWVYLLLRKILLRKFCQIRYHTNNYASSSTSLPCQCSSTLMWSDHLER,6.166215625343521
+O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45,YTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKTVNVCNWI,8.958607314841775
+COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(Cl)c4ccccc4n3)c(C)c12,MEDGPSNNASCFRRLTECFLSPSLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,7.7447274948966935
+OC(=O)[C@@]12CC3CC(C1)[C@H](Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)-c1ccccc1)C(C3)C2,MGDRGGAGSSRRRRTGSRVSVQGGSGPKVEEDEVRDAAVSPDLGAGGDAPAPAPAPAHTRDKDGRTSVGDGYWDLRCHRLQDSLFSSDSGFSNYRGILNWCVVMLILSNARLFLENLIKYGILVDPIQVVSLFLKDPYSWPAPCVIIASNIFVVAAFQIEKRLAVGALTEQMGLLLHVVNLATIICFPAAVALLVESITPVGSVFALASYSIMFLKLYSYRDVNLWCRQRRVKAKAVSTGKKVSGAAAQQAVSYPDNLTYRDLYYFIFAPTLCYELNFPRSPRIRKRFLLRRVLEMLFFTQLQVGLIQQWMVPTIQNSMKPFKDMDYSRIIERLLKLAVPNHLIWLIFFYWFFHSCLNAVAELLQFGDREFYRDWWNAESVTYFWQNWNIPVHKWCIRHFYKPMLRHGSSKWVARTGVFLTSAFFHEYLVSVPLRMFRLWAFTAMMAQVPLAWIVGRFFQGNYGNAAVWVTLIIGQPVAVLMYVHDYYVLNYDAPVGV,8.301029995663981
+COc1ccc(cc1)-c1c(C)sc(NC(=O)c2ccnn2C)c1C#N,MSTNENANTPAARLHRFKNKGKDSTEMRRRRIEVNVELRKAKKDDQMLKRRNVSSFPDDATSPLQENRNNQGTVNWSVDDIVKGINSSNVENQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGRTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSVFRDLVIKYGAVDPLLALLAVPDMSSLACGYLRNLTWTLSNLCRNKNPAPPIDAVEQILPTLVRLLHHDDPEVLADTCWAISYLTDGPNERIGMVVKTGVVPQLVKLLGASELPIVTPALRAIGNIVTGTDEQTQVVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVSVLSKADFKTQKEAVWAVTNYTSGGTVEQIVYLVHCGIIEPLMNLLTAKDTKIILVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQNHENESVYKASLSLIEKYFSVEEEEDQNVVPETTSEGYTFQVQDGAPGTFNF,3.3010299956639813
+CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1,MANSGTGAPPPLLLLPLLLLLGTGLLPASSHIETRAHAEERLLKRLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPGDYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFYDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVSMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFIIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKVTLCISVLLSLTVFLLLITEIIPSPTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPAWVRRVFLDIVPRLLFMKRPSVVKDNCRRLIESMHKMANAPRFWPEPVGEPGILSDICNQGLSPAPTFCNPTDTAVETQPTCRSPPLEVPDLKTSEVEKASPCPSPGSCPPPKSSSGAPMLIKARSLSVQHVPSSQEAAEDGIRCRSRSIQYCVSQDGAASLADSKPTSSPTSLKARPSQLPVSDQASPCKCTCKEPSPVSPVTVLKAGGTKAPPQHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAAC,8.920818753952375
+CC[C@]1(Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1)C(O)=O,MVDTESPLCPLSPLEAGDLESPLSEEFLQEMGNIQEISQSIGEDSSGSFGFTEYQYLGSCPGSDGSVITDTLSPASSPSSVTYPVVPGSVDESPSGALNIECRICGDKASGYHYGVHACEGCKGFFRRTIRLKLVYDKCDRSCKIQKKNRNKCQYCRFHKCLSVGMSHNAIRFGRMPRSEKAKLKAEILTCEHDIEDSETADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY,5.522878745280337
+CC(=O)OCC1(CCN(CCc2ccccc2)CC1)N(C(C)=O)c1ccccc1,MESPIQIFRGEPGPTCAPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAVLSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV,7.920818753952375
+CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,METTPLNSQKVLSECKDREDCQENGVLQKGVPTTADRAEPSQISNGYSAVPSTSAGDEASHSIPAATTTLVAEIRQGERETWGKKMDFLLSVIGYAVDLGNIWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIIAWALYYLISSLTDRLPWTSCTNSWNTGNCTNYFAQDNITWTLHSTSPAEEFYLRHVLQIHQSKGLQDLGTISWQLTLCIVLIFTVIYFSIWKGVKTSGKVVWVTATFPYIVLSVLLVRGATLPGAWRGVVFYLKPNWQKLLETGVWVDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHIWAKRREWFVLIVVITCVLGSLLTLTSGGAYVVTLLEEYATGPAVLTVALIEAVAVSWFYGITQFCSDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPHWSIVLGYCIGMSSVICIPTYIIYRLISTPGTLKERIIKSITPETPTEIPCGDIRMNAV,8.468521082957745
+COc1ncc(nc1N1CCOCC1)-c1cc(NC(=O)c2ccnc(c2)C2(CC2)C#N)cnc1C,MEHIQGAWKTISNGFGFKDAVFDGSSCISPTIVQQFGYQRRASDDGKLTDPSKTSNTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLHEHKGKKARLDWNTDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEHCSTKVPTMCVDWSNIRQLLLFPNSTIGDSGVPALPSLTMRRMRESVSRMPVSSQHRYSTPHAFTFNTSSPSSEGSLSQRQRSTSTPNVHMVSTTLPVDSRMIEDAIRSHSESASPSALSSSPNNLSPTGWSQPKTPVPAQRERAPVSGTQEKNKIRPRGQRDSSYYWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAFRNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKFQMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLATVKSRWSGSQQVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGELPYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEERPLFPQILSSIELLQHSLPKINRSASEPSLHRAAHTEDINACTLTTSPRLPVF,9.154901959985743
+Clc1ccc2n(cnc2c1)-c1ccccc1,MWSWKCLLFWAVLVTATLCTARPSPTLPEQAQPWGAPVEVESFLVHPGDLLQLRCRLRDDVQSINWLRDGVQLAESNRTRITGEEVEVQDSVPADSGLYACVTSSPSGSDTTYFSVNVSDALPSSEDDDDDDDSSSEEKETDNTKPNRMPVAPYWTSPEKMEKKLHAVPAAKTVKFKCPSSGTPNPTLRWLKNGKEFKPDHRIGGYKVRYATWSIIMDSVVPSDKGNYTCIVENEYGSINHTYQLDVVERSPHRPILQAGLPANKTVALGSNVEFMCKVYSDPQPHIQWLKHIEVNGSKIGPDNLPYVQILKTAGVNTTDKEMEVLHLRNVSFEDAGEYTCLAGNSIGLSHHSAWLTVLEALEERPAVMTSPLYLEIIIYCTGAFLISCMVGSVIVYKMKSGTKKSDFHSQMAVHKLAKSIPLRRQVTVSADSSASMNSGVLLVRPSRLSSSGTPMLAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYCYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQEYLDLSMPLDQYSPSFPDTRSSTCSSGEDSVFSHEPLPEEPCLPRHPAQLANGGLKRR,4.552841968657781
+CCc1cnc(s1)-c1cc(OC[C@H]2CCCO2)cc(c1)C(=O)N[C@H](C)c1cnc(nc1)C(F)(F)F,MAAAQPKYPAGATARRLARGCWSALWDYETPKVIVVRNRRLGVLYRAVQLLILLYFVWYVFIVQKSYQESETGPESSIITKVKGITTSEHKVWDVEEYVKPPEGGSVFSIITRVEATHSQTQGTCPESIRVHNATCLSDADCVAGELDMLGNGLRTGRCVPYYQGPSKTCEVFGWCPVEDGASVSQFLGTMAPNFTILIKNSIHYPKFHFSKGNIADRTDGYLKRCTFHEASDLYCPIFKLGFIVEKAGESFTELAHKGGVIGVIINWDCDLDLPASECNPKYSFRRLDPKHVPASSGYNFRFAKYYKINGTTTRTLIKAYGIRIDVIVHGQAGKFSLIPTIINLATALTSVGVGSFLCDWILLTFMNKNKVYSHKKFDKVCTPSHPSGSWPVTLARVLGQAPPEPGHRSEDQHPSPPSGQEGQQGAECGPAFPPLRPCPISAPSEQMVDTPASEPAQASTPTDPKGLAQL,7.455931955649724
+Cc1ccc(OCC(=O)Nc2ccc(cn2)[N+]([O-])=O)cc1C,MSPNFKLQCHFILIFLTALRGESRYLELREAADYDPFLLFSANLKRELAGEQPYRRALRCLDMLSLQGQFTFTADRPQLHCAAFFISEPEEFITIHYDQVSIDCQGGDFLKVFDGWILKGEKFPSSQDHPLPSAERYIDFCESGLSRRSIRSSQNVAMIFFRVHEPGNGFTLTIKTDPNLFPCNVISQTPNGKFTLVVPHQHRNCSFSIIYPVVIKISDLTLGHVNGLQLKKSSAGCEGIGDFVELLGGTGLDPSKMTPLADLCYPFHGPAQMKVGCDNTVVRMVSSGKHVNRVTFEYRQLEPYELENPNGNSIGEFCLSGL,4.275724130399211
+CN1CCN(CCCNc2ncc3cc(c(NC(=O)NCCNC(=O)OC(C)(C)C)nc3n2)-c2c(Cl)cccc2Cl)CC1,MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLGEVGTLQFAELHRSRTLQVVFEAYPPPTVLWFKDNRTLGDSSAGEIALSTRNVSETRYVSELTLVRVKVAEAGHYTMRAFHEDAEVQLSFQLQINVPVRVLELSESHPDSGEQTVRCRGRGMPQPNIIWSACRDLKRCPRELPPTLLGNSSEEESQLETNVTYWEEEQEFEVVSTLRLQHVDRPLSVRCTLRNAVGQDTQEVIVVPHSLPFKVVVISAILALVVLTIISLIILIMLWQKKPRYEIRWKVIESVSSDGHEYIYVDPMQLPYDSTWELPRDQLVLGRTLGSGAFGQVVEATAHGLSHSQATMKVAVKMLKSTARSSEKQALMSELKIMSHLGPHLNVVNLLGACTKGGPIYIITEYCRYGDLVDYLHRNKHTFLQHHSDKRRPPSAELYSNALPVGLPLPSHVSLTGESDGGYMDMSKDESVDYVPMLDMKGDVKYADIESSNYMAPYDNYVPSAPERTCRATLINESPVLSYMDLVGFSYQVANGMEFLASKNCVHRDLAARNVLICEGKLVKICDFGLARDIMRDSNYISKGSTFLPLKWMAPESIFNSLYTTLSDVWSFGILLWEIFTLGGTPYPELPMNEQFYNAIKRGYRMAQPAHASDEIYEIMQKCWEEKFEIRPPFSQLVLLLERLLGEGYKKKYQQVDEEFLRSDHPAILRSQARLPGFHGLRSPLDTSSVLYTAVQPNEGDNDYIIPLPDPKPEVADEGPLEGSPSLASSTLNEVNTSSTISCDSPLEPQDEPEPEPQLELQVEPEPELEQLPDSGCPAPRAEAEDSFL,5.376750709602099
+CN(C(C)=O)c1ccc(OCc2ccc(c(O)c2C(=O)OC(C)(C)C)C(F)(F)F)cc1,MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDWVIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,6.585026652029182
+Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc23)cc1C,MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKPSEASL,5.4089353929735005
+Cc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1,MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVVSQLRITSLQLSDTGQYQCLVFLGHQTFVSQPGYVGLEGLPYFLEEPEDRTVAANTPFNLSCQAQGPPEPVDLLWLQDAVPLATAPGHGPQRSLHVPGLNKTSSFSCEAHNAKGVTTSRTATITVLPQQPRNLHLVSRQPTELEVAWTPGLSGIYPLTHCTLQAVLSDDGMGIQAGEPDPPEEPLTSQASVPPHQLRLGSLHPHTPYHIRVACTSSQGPSSWTHWLPVETPEGVPLGPPENISATRNGSQAFVHWQEPRAPLQGTLLGYRLAYQGQDTPEVLMDIGLRQEVTLELQGDGSVSNLTVCVAAYTAAGDGPWSLPVPLEAWRPGQAQPVHQLVKEPSTPAFSWPWWYVLLGAVVAAACVLILALFLVHRRKKETRYGEVFEPTVERGELVVRYRVRKSYSRRTTEATLNSLGISEELKEKLRDVMVDRHKVALGKTLGEGEFGAVMEGQLNQDDSILKVAVKTMKIAICTRSELEDFLSEAVCMKEFDHPNVMRLIGVCFQGSERESFPAPVVILPFMKHGDLHSFLLYSRLGDQPVYLPTQMLVKFMADIASGMEYLSTKRFIHRDLAARNCMLNENMSVCVADFGLSKKIYNGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWSFGVTMWEIATRGQTPYPGVENSEIYDYLRQGNRLKQPADCLDGLYALMSRCWELNPQDRPSFTELREDLENTLKALPPAQEPDEILYVNMDEGGGYPEPPGAAGGADPPTQPDPKDSCSCLTAAEVHPAGRYVLCPSTTPSPAQPADRGSPAAPGQEDGA,6.0
+N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O,MESLLGFLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEECGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHSDAPTAVTGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAATQRLNASFTWVASDGWGALESVVAGSERAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEERFHCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTHLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTDDEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSFIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFVFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVAAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAPRASANLGQGSGSQFVPTVCNGREVVDSTTSSL,6.522878745280337
+Fc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1,MDNVLPVDSDLFPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPSHPDKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAADYEGLEMKSTRYFQTQGSVYKVSRLETTISTVVGAHEEDPEEGPKATPSSLDLTSNGSSRSNSKTVTESSSFYSNMLS,7.431798275933005
+FC(F)(F)c1nc(no1)-c1ccc(cc1)C(=O)NC1CCNC1,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,5.0
+O=C(NCC(=O)N1CCC[C@H]1C#N)OCc1ccccc1,MLSLQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRQSPNYRVINIDFRDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNILQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP,7.698970004336019
+CCN(CCCN1CCCCC1)c1ccnc2ccccc12,MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK,5.94692155651658
+NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,8.045757490560675
+COc1cccc(c1)-c1cc2cc(CCC(O)=O)ccc2[nH]1,MDLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSLVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALSAGRYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCYVGCLRALARSGLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWRKLGLITGAWSVVLNPLVTGYLGRGPGLKTVCAARTQGGKSQK,7.6020599913279625
+CN(O)C(=O)c1nn(C)c-2c1CCc1cnc(NC3CCCC3)nc-21,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,6.756961951313706
+CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O,MDEADRRLLRRCRLRLVEELQVDQLWDALLSRELFRPHMIEDIQRAGSGSRRDQARQLIIDLETRGSQALPLFISCLEDTGQDMLASFLRTNRQAAKLSKPTLENLTPVVLRPEIRKPEVLRPETPRPVDIGSGGFGDVGALESLRGNADLAYILSMEPCGHCLIINNVNFCRESGLRTRTGSNIDCEKLRRRFSSLHFMVEVKGDLTAKKMVLALLELAQQDHGALDCCVVVILSHGCQASHLQFPGAVYGTDGCPVSVEKIVNIFNGTSCPSLGGKPKLFFIQACGGEQKDHGFEVASTSPEDESPGSNPEPDATPFQEGLRTFDQLDAISSLPTPSDIFVSYSTFPGFVSWRDPKSGSWYVETLDDIFEQWAHSEDLQSLLLRVANAVSVKGIYKQMPGCFNFLRKKLFFKTS,5.47755576649368
+CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)[N+]([O-])=O)C(=O)CC(C)(C)C1)c1ccc(cc1)S(N)(=O)=O,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,6.050609993355087
+NCCc1ccc(cc1)S(N)(=O)=O,MKKRFSFIFIFLVALPLYSANNVAAPLIDLGAEAKKQAQKSAATQSAVPEKESATKVAEKQKEPEEKAKPEPKKPPHWGYFGEEGPQYWGELAPEFSTCKTGKNQSPINLKPQTAVGTTSLPGFDVYYRETALKLINNGHTLQVNIPLGSYIKINGHRYELLQYHFHTPSEHQRDGFNYPMEMHLVHKDGDGNLAVIAILFQEGEENETLAKLMSFLPQTLKKQEIHESVKIHPAKFFPADKKFYKYSGSLTTPPCSEGVYWMVFKQPIQASVTQLEKMHEYLGSNARPVQRQNARTLLKSWPDRNRANTVYEFY,6.311580177997289
+CCOc1ccccc1CNc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,8.0
+Cc1ccc(cc1)-c1ccnc2nnnn12,MTISDHPETEPKWWKEATIYQIYPASFKDSNNDGWGDLKGITSKLQYIKDLGVDAIWVCPFYDSPQQDMGYDISNYEKVWPTYGTNEDCFELIDKTHKLGMKFITDLVINHCSTEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWKSFFGGSAWTFDETTNEFYLRLFASRQVDLNWENEDCRRAIFESAVGFWLDHGVDGFRIDTAGLYSKRPGLPDSPIFDKTSKLQHPNWGSHNGPRIHEYHQELHRFMKNRVKDGREIMTVGEVAHGSDNALYTSAARYEVSEVFSFTHVEVGTSPFFRYNIVPFTLKQWKEAIASNFLFINGTDSWATTYIENHDQARSITRFADDSPKYRKISGKLLTLLECSLTGTLYVYQGQEIGQINFKEWPIEKYEDVDVKNNYEIIKKSFGKNSKEMKDFFKGIALLSRDHSRTPMPWTKDKPNAGFTGPDVKPWFLLNESFEQGINVEQESRDDDSVLNFWKRALQARKKYKELMIYGYDFQFIDLDSDQIFSFTKEYEDKTLFAALNFSGEEIEFSLPREGASLSFILGNYDDTDVSSRVLKPWEGRIYLVK,4.302770657240282
+OC(=O)c1ccc(NC(=O)CCCN2C(=S)S\C(=C/c3ccc4OCOc4c3)C2=O)cc1,MDRLLRLGGGMPGLGQGPPTDAPAVDTAEQVYISSLALLKMLKHGRAGVPMEVMGLMLGEFVDDYTVRVIDVFAMPQSGTGVSVEAVDPVFQAKMLDMLKQTGRPEMVVGWYHSHPGFGCWLSGVDINTQQSFEALSERAVAVVVDPIQSVKGKVVIDAFRLINANMMVLGHEPRQTTSNLGHLNKPSIQALIHGLNRHYYSITINYRKNELEQKMLLNLHKKSWMEGLTLQDYSEHCKHNESVVKEMLELAKNYNKAVEEEDKMTPEQLAIKNVGKQDPKRHLEEHVDVLMTSNIVQCLAAMLDTVVFK,4.39040559077478
+NS(=O)(=O)c1ccccc1Br,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,6.2441251443275085
+Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,MAKQPSDVSSECDREGRQLQPAERPPQLRPGAPTSLQTEPQGNPEGNHGGEGDSCPHGSPQGPLAPPASPGPFATRSPLFIFMRRSSLLSRSSSGYFSFDTDRSPAPMSCDKSTQTPSPPCQAFNHYLSAMASMRQAEPADMRPEIWIAQELRRIGDEFNAYYARRVFLNNYQAAEDHPRMVILRLLRYIVRLVWRMH,3.4559319556497243
+COc1nc(ccc1CN[C@H]1C[C@](C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Nc1nc(OC)c(CN[C@@H](C2CC2)C(O)=O)cc1C(F)(F)F,LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQ,10.193820026016112
+Nc1n[nH]c2nc(N3CCCCC3)c3CN(Cc4ccccc4)CCc3c12,MSQRQPQSPNQTLISITNDTETSSSAVSNDTTPKGWTGDNSPGIEALCAIYITYAVIISVGILGNAILIKVFFKTKSMQTVPNIFITSLAFGDLLLLLTCVPVDATHYLAEGWLFGKVGCKVLSFIRLTSVGVSVFTLTILSADRYKAVVKPLERQPSNAILKTCAKAGGIWIMAMIFALPEAIFSNVYTFQDPNRNVTFESCNSYPISERLLQEIHSLLCFLVFYIIPLSIISVYYSLIARTLYKSTLNIPTEEQSHARKQIESRKRIAKTVLVLVALFALCWLPNHLLYLYHSFTYESYAEPSDVPFVVTIFSRVLAFSNSCVNPFALYWLSKTFQKHFKAQLCCFKAEQPEPPLGDTPLNNLTVMGRVPATGSAHVSEISVTLFSGSTAKKGEDKV,6.42021640338319
+CC1N(CC(F)(F)F)S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)cc12,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,5.585026652029182
+BrC1=C[C@]2(CCNC3=C2C2=NCCc4c[nH]c(c24)C3=O)C(SSC2=CC(=O)C(Br)=C[C@]22CCNC3=C2C2=NCCc4c[nH]c(c24)C3=O)=CC1=O,MEGAGGANDKKKISSERRKEKSRDAARSRRSKESEVFYELAHQLPLPHNVSSHLDKASVMRLTISYLRVRKLLDAGDLDIEDDMKAQMNCFYLKALDGFVMVLTDDGDMIYISDNVNKYMGLTQFELTGHSVFDFTHPCDHEEMREMLTHRNGLVKKGKEQNTQRSFFLRMKCTLTSRGRTMNIKSATWKVLHCTGHIHVYDTNSNQPQCGYKKPPMTCLVLICEPIPHPSNIEIPLDSKTFLSRHSLDMKFSYCDERITELMGYEPEELLGRSIYEYYHALDSDHLTKTHHDMFTKGQVTTGQYRMLAKRGGYVWVETQATVIYNTKNSQPQCIVCVNYVVSGIIQHDLIFSLQQTECVLKPVESSDMKMTQLFTKVESEDTSSLFDKLKKEPDALTLLAPAAGDTIISLDFGSNDTETDDQQLEEVPLYNDVMLPSPNEKLQNINLAMSPLPTAETPKPLRSSADPALNQEVALKLEPNPESLELSFTMPQIQDQTPSPSDGSTRQSSPEPNSPSEYCFYVDSDMVNEFKLELVEKLFAEDTEAKNPFSTQDTDLDLEMLAPYIPMDDDFQLRSFDQLSPLESSSASPESASPQSTVTVFQQTQIQEPTANATTTTATTDELKTVTKDRMEDIKILIASPSPTHIHKETTSATSSPYRDTQSRTASPNRAGKGVIEQTEKSHPRSPNVLSVALSQRTTVPEEELNPKILALQNAQRKRKMEHDGSLFQAVGIGTLLQQPDDHAATTSLSWKRVKGCKSSEQNGMEQKTIILIPSDLACRLLGQSMDESGLPQLTSYDCEVNAPIQGSRNLLQGEELLRALDQVN,4.0
+NS(=O)(=O)c1nc2ccc(O)cc2s1,MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF,7.022276394711152
+CC[n+]1cn([C@@H]2O[C@H](CO)[C@H](OC(C)C)C2OC(C)C)c2nc(N)[nH]c(=O)c12,MATVEPETTPTPNPPTTEEEKTESNQEVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV,3.3979400086720375
+CC(C)Oc1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc(CCC(O)=O)cc1C,MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN,6.958607314841775
+Clc1ccc(CN2CCC2)cn1,MAGHSNSMALFSFSLLWLCSGVLGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEDFDNMKKVRLPSKHIWLPDVVLYNNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDRTEIDLVLKSDVASLDDFTPSGEWDIIALPGRRNENPDDSTYVDITYDFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPTLLFLQQPRHRCARQRLRLRRRQREREGAGALFFREGPAADPCTCFVNPASVQGLAGAFRAEPTAAGPGRSVGPCSCGLREAVDGVRFIADHMRSEDDDQSVREDWKYVAMVIDRLFLWIFVFVCVFGTVGMFLQPLFQNYTATTFLHPDHSAPSSK,7.795880017344075
+O=C(Nc1ccc(cc1)C(=O)NCC1CCCC1)N1Cc2ccncc2C1,MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH,8.379863945026242
+COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC=CS(C)(=O)=O)NC(=O)OCc1ccccc1,MSETSRTAFGGRRAVPPNNSNAAEDDLPTVELQGVVPRGVNLQEFLNVTSVHLFKERWDTNKVDHHTDKYENNKLIVRRGQSFYVQIDFSRPYDPRRDLFRVEYVIGRYPQENKGTYIPVPIVSELQSGKWGAKIVMREDRSVRLSIQSSPKCIVGKFRMYVAVWTPYGVLRTSRNPETDTYILFNPWCEDDAVYLDNEKEREEYVLNDIGVIFYGEVNDIKTRSWSYGQFEDGILDTCLYVMDRAQMDLSGRGNPIKVSRVGSAMVNAKDDEGVLVGSWDNIYAYGVPPSAWTGSVDILLEYRSSENPVRYGQCWVFAGVFNTFLRCLGIPARIVTNYFSAHDNDANLQMDIFLEEDGNVNSKLTKDSVWNYHCWNEAWMTRPDLPVGFGGWQAVDSTPQENSDGMYRCGPASVQAIKHGHVCFQFDAPFVFAEVNSDLIYITAKKDGTHVVENVDATHIGKLIVTKQIGGDGMMDITDTYKFQEGQEEERLALETALMYGAKKPLNTEGVMKSRSNVDMDFEVENAVLGKDFKLSITFRNNSHNRYTITAYLSANITFYTGVPKAEFKKETFDVTLEPLSFKKEAVLIQAGEYMGQLLEQASLHFFVTARINETRDVLAKQKSTVLTIPEIIIKVRGTQVVGSDMTVTVQFTNPLKETLRNVWVHLDGPGVTRPMKKMFREIRPNSTVQWEEVCRPWVSGHRKLIASMSSDSLRHVYGELDVQIQRRPSM,4.0
+CC(=O)NCCc1c[nH]c2ccccc12,MSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYKRILLALWNPRHCIQDASKGSHAEGLQSPAPPIIGVQHQADAL,7.190036478285986
+CC1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccc(Cl)cc1,MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS,4.494850021680094
+Oc1cccc(c1)-c1oc2ccc(O)cc2c(=O)c1O,MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,4.301029995663981
+Oc1c(Br)cccc1C(=O)Nc1ccccc1,MNIRPLHDRVIVKRKEVETKSAGGIVLTGSAAAKSTRGEVLAVGNGRILENGEVKPLDVKVGDIVIFNDGYGVKSEKIDNEEVLIMSESDILAIVEA,4.0
+COc1nc(ccc1-c1cn[nH]c1)N1CC2(CCN(CC2)C(=O)CO)N(Cc2cccc(F)c2C)C1=O,MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS,8.522878745280337
+C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnn(c2)-c2ccc(Cl)cc2)n1,GPGMSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGVVVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIVVYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAVVTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,7.481486060122112
+CNc1ncc(c(N[C@H]2CC[C@H](O)CC2)n1)-c1ccccn1,MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVVSQLRITSLQLSDTGQYQCLVFLGHQTFVSQPGYVGLEGLPYFLEEPEDRTVAANTPFNLSCQAQGPPEPVDLLWLQDAVPLATAPGHGPQRSLHVPGLNKTSSFSCEAHNAKGVTTSRTATITVLPQQPRNLHLVSRQPTELEVAWTPGLSGIYPLTHCTLQAVLSDDGMGIQAGEPDPPEEPLTSQASVPPHQLRLGSLHPHTPYHIRVACTSSQGPSSWTHWLPVETPEGVPLGPPENISATRNGSQAFVHWQEPRAPLQGTLLGYRLAYQGQDTPEVLMDIGLRQEVTLELQGDGSVSNLTVCVAAYTAAGDGPWSLPVPLEAWRPGQAQPVHQLVKEPSTPAFSWPWWYVLLGAVVAAACVLILALFLVHRRKKETRYGEVFEPTVERGELVVRYRVRKSYSRRTTEATLNSLGISEELKEKLRDVMVDRHKVALGKTLGEGEFGAVMEGQLNQDDSILKVAVKTMKIAICTRSELEDFLSEAVCMKEFDHPNVMRLIGVCFQGSERESFPAPVVILPFMKHGDLHSFLLYSRLGDQPVYLPTQMLVKFMADIASGMEYLSTKRFIHRDLAARNCMLNENMSVCVADFGLSKKIYNGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWSFGVTMWEIATRGQTPYPGVENSEIYDYLRQGNRLKQPADCLDGLYALMSRCWELNPQDRPSFTELREDLENTLKALPPAQEPDEILYVNMDEGGGYPEPPGAAGGADPPTQPDPKDSCSCLTAAEVHPAGRYVLCPSTTPSPAQPADRGSPAAPGQEDGA,5.406713932979542
+Cc1cccc(O)c1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,7.337242168318426
+OC(=O)CCc1cccc(NCc2ccc(cc2)-c2ccccc2)c1,MDLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSLVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALSAGRYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCYVGCLRALARSGLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWRKLGLITGAWSVVLNPLVTGYLGRGPGLKTVCAARTQGGKSQK,6.300162274132754
+Cc1ccccc1C=Nn1c(n[nH]c1=S)-c1ccccn1,MKPHFRNTVERMYRDTFSYNFYNRPILSRRNTVWLCYEVKTKGPSRPPLDAKIFRGQVYSELKYHPEMRFFHWFSKWRKLHRDQEYEVTWYISWSPCTKCTRDMATFLAEDPKVTLTIFVARLYYFWDPDYQEALRSLCQKRDGPRATMKIMNYDEFQHCWSKFVYSQRELFEPWNNLPKYYILLHIMLGEILRHSMDPPTFTFNFNNEPWVRGRHETYLCYEVERMHNDTWVLLNQRRGFLCNQAPHKHGFLEGRHAELCFLDVIPFWKLDLDQDYRVTCFTSWSPCFSCAQEMAKFISKNKHVSLCIFTARIYDDQGRCQEGLRTLAEAGAKISIMTYSEFKHCWDTFVDHQGCPFQPWDGLDEHSQDLSGRLRAILQNQEN,5.384049948343599
+CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(NC(C)=O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(C)(C)S)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O,MGVPRPQPWALGLLLFLLPGSLGAESHLSLLYHLTAVSSPAPGTPAFWVSGWLGPQQYLSYNSLRGEAEPCGAWVWENQVSWYWEKETTDLRIKEKLFLEAFKALGGKGPYTLQGLLGCELGPDNTSVPTAKFALNGEEFMNFDLKQGTWGGDWPEALAISQRWQQQDKAANKELTFLLFSCPHRLREHLERGRGNLEWKEPPSMRLKARPSSPGFSVLTCSAFSFYPPELQLRFLRNGLAAGTGQGDFGPNSDGSFHASSSLTVKSGDEHHYCCIVQHAGLAQPLRVELESPAKSSVLVVGIVIGVLLLTAAAVGGALLWRRMRSGLPAPWISLRGDDTGVLLPTPGEAQDADLKDVNVIPATA,3.5686362358410126
+CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12,MGNRSTADADGLLAGRGPAAGASAGASAGLAGQGAAALVGGVLLIGAVLAGNSLVCVSVATERALQTPTNSFIVSLAAADLLLALLVLPLFVYSEVQGGAWLLSPRLCDALMAMDVMLCTASIFNLCAISVDRFVAVAVPLRYNRQGGSRRQLLLIGATWLLSAAVAAPVLCGLNDVRGRDPAVCRLEDRDYVVYSSVCSFFLPCPLMLLLYWATFRGLQRWEVARRAKLHGRAPRRPSGPGPPSPTPPAPRLPQDPCGPDCAPPAPGLPRGPCGPDCAPAAPGLPPDPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPRGPCGPDCAPPAPGLPQDPCGPDCAPPAPGLPPDPCGSNCAPPDAVRAAALPPQTPPQTRRRRRAKITGRERKAMRVLPVVVGAFLLCWTPFFVVHITQALCPACSVPPRLVSAVTWLGYVNSALNPVIYTVFNAEFRNVFRKALRACC,8.10790539730952
+NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1,MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET,5.3979400086720375
+COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1O[C@@H]1CO[C@H]2[C@H](F)CO[C@@H]12,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,6.279840696594043
+CS(=O)(=O)NCc1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,8.0
+CC(=O)N1CCC(CC1)n1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12,MDLSMKKFAVRRFFSVYLRRKSRSKSSSLSRLEEEGVVKEIDISHHVKEGFEKADPSQFELLKVLGQGSYGKVFLVRKVKGSDAGQLYAMKVLKKATLKVRDRVRSKMERDILAEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKITDFGLSKEAIDHDKRAYSFCGTIEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGSLPFQGKDRKETMALILKAKLGMPQFLSGEAQSLLRALFKRNPCNRLGAGIDGVEEIKRHPFFVTIDWNTLYRKEIKPPFKPAVGRPEDTFHFDPEFTARTPTDSPGVPPSANAHHLFRGFSFVASSLIQEPSQQDLHKVPVHPIVQQLHGNNIHFTDGYEIKEDIGVGSYSVCKRCVHKATDTEYAVKIIDKSKRDPSEEIEILLRYGQHPNIITLKDVYDDGKFVYLVMELMRGGELLDRILRQRYFSEREASDVLCTITKTMDYLHSQGVVHRDLKPSNILYRDESGSPESIRVCDFGFAKQLRAGNGLLMTPCYTANFVAPEVLKRQGYDAACDIWSLGILLYTMLAGFTPFANGPDDTPEEILARIGSGKYALSGGNWDSISDAAKDVVSKMLHVDPHQRLTAMQVLKHPWVVNREYLSPNQLSRQDVHLVKGAMAATYFALNRTPQAPRLEPVLSSNLAQRRGMKRLTSTRL,7.236572006437062
+Cn1ncc(NC(=O)c2nc(sc2N)-c2ccccc2C(F)(F)F)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1,MLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK,9.54821356447571
+COc1cc2CC(Oc3cccc(CN4CCCCC4)c3)C(=O)c2cc1OC,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,6.575118363368933
+Fc1ccc(cc1)-c1[nH]c(nc1-c1ccncc1)-c1ccc(Br)o1,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,6.721246399047171
+CC1(C)CCCN(CCNc2nc3CCCC(=O)c3s2)C1,MATTSTGPLHPYWPRHLRLDHFVPNDLSAWYIVTVLFTVFGALVVTMWLLSSRASVVPLGTWRRLSVCWFAVCAFVHLVIEGWFVLYQKAILGDQAFLSQLWKEYAKGDSRYIIEDNFIICMESITVVLWGPLSLWAVIAFLRQHPSRYVLQFVISLGQIYGDLLYFLTEYRDGFQHGEMGHPIYFWFYFFFMNVLWLVIPGVLFFDSVKQFYGAQNALDTKVMKSKGK,5.0
+NC(=O)c1cnc(N)c2cc(sc12)-c1ccc(cc1)N1CCOCC1,MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC,4.6020599913279625
+COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,7.142667503568731
+CC(=N)NCC(F)(F)CC[C@H](N)C(O)=O,MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQAGDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTIRVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAPRPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQVDRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPSKCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCEIFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQEERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANNSLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGVISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEYEEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAEDAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS,4.471083299722345
+CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(=O)CC(O)C(C)C)[C@]2(C)C=C([C@H](O)C[C@@H]12)C(C)=O,MAALGGDGLRLLSVSRPERPPESAALGGLGPGLCCWVSVFSCLSLACSYVGSLYVWKSELPRDHPAVIKRRFTSVLVVSSLSPLCVLLWRELTGIQPGTSLLTLMGFRLEGIFPAALLPLLLTMILFLGPLMQLSMDCPCDLADGLKVVLAPRSWARCLTDMRWLRNQVIAPLTEELVFRACMLPMLAPCMGLGPAVFTCPLFFGVAHFHHIIEQLRFRQSSVGNIFLSAAFQFSYTAVFGAYTAFLFIRTGHLIGPVLCHSFCNYMGFPAVCAALEHPQRRPLLAGYALGVGLFLLLLQPLTDPKLYGSLPLCVLLERAGDSEAPLCS,4.133712660915805
+CC(Oc1cncc(n1)-c1c[nH]c2ccc(cc12)-c1nnc(N)s1)C(F)(F)F,MLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK,7.611153106400489
+Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N,MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKASGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGLRKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQRPGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIMDLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVDISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFCKEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNPLGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPKEKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCRHEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQEFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGADGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFSGVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSLISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS,9.0
+Oc1ccc(cc1)-c1[nH]c2nccnc2c1CC1CC1,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDMWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASPPANATAASDTNAGDRGQTNNAASASASNST,5.522878745280337
+COc1cc(OC)cc(c1)-c1nc2nc(N)nc(N)c2[nH]1,MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD,4.489454989793388
+CC(C)(C)n1nc(c(C(N)=O)c1N)-c1cnc2ccccc2c1,MGQQESTLGGAAGEPRSRGHAAGTSGGPGDHLHATPGMFVQHSTAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN,8.221848749616356
+Cc1c(\C=C2/C(=O)Nc3ccc(F)cc23)[nH]c2CCCN(CCN3CCOCC3)C(=O)c12,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,7.443697499232712
+NC(=O)c1ccc(F)c2OCC(Cc12)N(CCCCc1c[nH]c2ccc(F)cc12)C1CCC1,METTPLNSQKVLSECKDREDCQENGVLQKGVPTTADRAEPSQISNGYSAVPSTSAGDEASHSIPAATTTLVAEIRQGERETWGKKMDFLLSVIGYAVDLGNIWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIIAWALYYLISSLTDRLPWTSCTNSWNTGNCTNYFAQDNITWTLHSTSPAEEFYLRHVLQIHQSKGLQDLGTISWQLTLCIVLIFTVIYFSIWKGVKTSGKVVWVTATFPYIVLSVLLVRGATLPGAWRGVVFYLKPNWQKLLETGVWVDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHIWAKRREWFVLIVVITCVLGSLLTLTSGGAYVVTLLEEYATGPAVLTVALIEAVAVSWFYGITQFCSDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPHWSIVLGYCIGMSSVICIPTYIIYRLISTPGTLKERIIKSITPETPTEIPCGDIRMNAV,7.982966660701219
+C[C@H]1Cn2c(nnc2C(=O)N1Cc1cccc(c1Cl)C(F)(F)F)C1CCCCC1,MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKLYQRKEPVISSVHTKVKGIAEVKEEIVENGVKKLVHSVFDTADYTFPLQGNSFFVMTNFLKTEGQEQRLCPEYPTRRTLCSSDRGCKKGWMDPQSKGIQTGRCVVYEGNQKTCEVSAWCPIEAVEEAPRPALLNSAENFTVLIKNNIDFPGHNYTTRNILPGLNITCTFHKTQNPQCPIFRLGDIFRETGDNFSDVAIQGGIMGIEIYWDCNLDRWFHHCRPKYSFRRLDDKTTNVSLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLAAVFIDFLIDTYSSNCCRSHIYPWCKCCQPCVVNEYYYRKKCESIVEPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY,6.115771230367396
+COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1OC,MLRGGRRGQLGWHSWAAGPGSLLAWLILASAGAAPCPDACCPHGSSGLRCTRDGALDSLHHLPGAENLTELYIENQQHLQHLELRDLRGLGELRNLTIVKSGLRFVAPDAFHFTPRLSRLNLSFNALESLSWKTVQGLSLQELVLSGNPLHCSCALRWLQRWEEEGLGGVPEQKLQCHGQGPLAHMPNASCGVPTLKVQVPNASVDVGDDVLLRCQVEGRGLEQAGWILTELEQSATVMKSGGLPSLGLTLANVTSDLNRKNVTCWAENDVGRAEVSVQVNVSFPASVQLHTAVEMHHWCIPFSVDGQPAPSLRWLFNGSVLNETSFIFTEFLEPAANETVRHGCLRLNQPTHVNNGNYTLLAANPFGQASASIMAAFMDNPFEFNPEDPIPVSFSPVDTNSTSGDPVEKKDETPFGVSVAVGLAVFACLFLSTLLLVLNKCGRRNKFGINRPAVLAPEDGLAMSLHFMTLGGSSLSPTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG,5.0
+C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1,MAGPEGFQYRALYPFRRERPEDLELLPGDVLVVSRAALQALGVAEGGERCPQSVGWMPGLNERTRQRGDFPGTYVEFLGPVALARPGPRPRGPRPLPARPRDGAPEPGLTLPDLPEQFSPPDVAPPLLVKLVEAIERTGLDSESHYRPELPAPRTDWSLSDVDQWDTAALADGIKSFLLALPAPLVTPEASAEARRALREAAGPVGPALEPPTLPLHRALTLRFLLQHLGRVASRAPALGPAVRALGATFGPLLLRAPPPPSSPPPGGAPDGSEPSPDFPALLVEKLLQEHLEEQEVAPPALPPKPPKAKPASTVLANGGSPPSLQDAEWYWGDISREEVNEKLRDTPDGTFLVRDASSKIQGEYTLTLRKGGNNKLIKVFHRDGHYGFSEPLTFCSVVDLINHYRHESLAQYNAKLDTRLLYPVSKYQQDQIVKEDSVEAVGAQLKVYHQQYQDKSREYDQLYEEYTRTSQELQMKRTAIEAFNETIKIFEEQGQTQEKCSKEYLERFRREGNEKEMQRILLNSERLKSRIAEIHESRTKLEQQLRAQASDNREIDKRMNSLKPDLMQLRKIRDQYLVWLTQKGARQKKINEWLGIKNETEDQYALMEDEDDLPHHEERTWYVGKINRTQAEEMLSGKRDGTFLIRESSQRGCYACSVVVDGDTKHCVIYRTATGFGFAEPYNLYGSLKELVLHYQHASLVQHNDALTVTLAHPVRAPGPGPPPAAR,4.5376020021010435
+COc1ccc(c(OC)c1)-c1cnc2[nH]cc(-c3ccc(OC)c(OC)c3)c2c1,MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV,5.262807357295262
+NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)CCc1ccc(Nc2nc3ccccc3[nH]2)cc1,MFPTESAWLGKRGANPGPEAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHSHGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLEERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRIAPCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVGSDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEGLQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVNRTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQPILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLNVSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDHLSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHGFVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLFNILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNFLCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVAHVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRDSWSYINSKSNDD,6.46344155742847
+Nc1ncnc2ccc(cc12)-c1ccc(CNc2ncccc2C(=O)NCc2cccc(F)c2F)s1,MDGTAAEPRPGAGSLQHAQPPPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT,6.259637310505756
+CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O,MARSVLVPPGPDSFRFFTRESLAAIEQRIAEEKAKRPKQERKDEDDENGPKPNSDLEAGKSLPFIYGDIPPEMVSEPLEDLDPYYINKKTFIVLNKGKAISRFSATSALYILTPFNPIRKLAIKILVHSLFNVLIMCTILTNCVFMTMSNPPDWTKNVEYTFTGIYTFESLIKILARGFCLEDFTFLRNPWNWLDFTVITFAYVTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLRNKCLQWPPDNSTFEINITSFFNNSLDWNGTAFNRTVNMFNWDEYIEDKSHFYFLEGQNDALLCGNSSDAGQCPEGYICVKAGRNPNYGYTSFDTFSWAFLSLFRLMTQDFWENLYQLTLRAAGKTYMIFFVLVIFLGSFYLINLILAVVAMAYEEQNQATLEEAEQKEAEFQQMLEQLKKQQEEAQAAAAAASAESRDFSGAGGIGVFSESSSVASKLSSKSEKELKNRRKKKKQKEQAGEEEKEDAVRKSASEDSIRKKGFQFSLEGSRLTYEKRFSSPHQSLLSIRGSLFSPRRNSRASLFNFKGRVKDIGSENDFADDEHSTFEDNDSRRDSLFVPHRHGERRPSNVSQASRASRGIPTLPMNGKMHSAVDCNGVVSLVGGPSALTSPVGQLLPEGTTTETEIRKRRSSSYHVSMDLLEDPSRQRAMSMASILTNTMEELEESRQKCPPCWYKFANMCLIWDCCKPWLKVKHVVNLVVMDPFVDLAITICIVLNTLFMAMEHYPMTEQFSSVLSVGNLVFTGIFTAEMFLKIIAMDPYYYFQEGWNIFDGFIVSLSLMELGLANVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKISNDCELPRWHMHHFFHSFLIVFRVLCGEWIETMWDCMEVAGQTMCLTVFMMVMVIGNLVVLNLFLALLLSSFSSDNLAATDDDNEMNNLQIAVGRMQKGIDFVKRKIREFIQKAFVRKQKALDEIKPLEDLNNKKDSCISNHTTIEIGKDLNYLKDGNGTTSGIGSSVEKYVVDESDYMSFINNPSLTVTVPIALGESDFENLNTEEFSSESDMEESKEKLNATSSSEGSTVDIGAPAEGEQPEAEPEESLEPEACFTEDCVRKFKCCQISIEEGKGKLWWNLRKTCYKIVEHNWFETFIVFMILLSSGALAFEDIYIEQRKTIKTMLEYADKVFTYIFILEMLLKWVAYGFQMYFTNAWCWLDFLIVDVSLVSLTANALGYSELGAIKSLRTLRALRPLRALSRFEGMRVVVNALLGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYHCINYTTGEMFDVSVVNNYSECQALIESNQTARWKNVKVNFDNVGLGYLSLLQVATFKGWMDIMYAAVDSRNVELQPKYEDNLYMYLYFVIFIIFGSFFTLNLFIGVIIDNFNQQKKKFGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPANKFQGMVFDFVTKQVFDISIMILICLNMVTMMVETDDQSQEMTNILYWINLVFIVLFTGECVLKLISLRHYYFTIGWNIFDFVVVILSIVGMFLAELIEKYFVSPTLFRVIRLARIGRILRLIKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKREVGIDDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSGPPDCDPEKDHPGSSVKGDCGNPSVGIFFFVSYIIISFLVVVNMYIAVILENFSVATEESAEPLSEDDFEMFYEVWEKFDPDATQFIEFCKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDALRIQMEERFMASNPSKVSYEPITTTLKRKQEEVSAIVIQRAYRRYLLKQKVKKVSSIYKKDKGKEDEGTPIKEDIITDKLNENSTPEKTDVTPSTTSPPSYDSVTKPEKEKFEKDKSEKEDKGKDIRESKK,4.281498311132726
+CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(C)n(CC(=O)Nc2cccc3ccccc23)n1,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,6.0
+[F-],MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,0.5228787452803375
+CCCc1cc(=O)oc2c3[C@@H](O)C(C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12,PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,6.013228265733755
+CNC1CCN(C1)c1cc(OC(F)(F)F)ccc1Nc1ccc(c(F)c1)S(=O)(=O)Nc1cscn1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,6.966576244513051
+CNC(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)N2Cc3ccccc3CC2C(=O)C(O)=O)cc1,MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPVVKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVSTLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQFWAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEPGFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC,6.522878745280337
+CC[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ncccn1)c1ccc(OC(F)(F)F)c(F)c1,MGQACGHSILCRSQQYPAARPAEPRGQQVFLKPDEPPPPPQPCADSLQDALLSLGSVIDISGLQRAVKEALSAVLPRVETVYTYLLDGESRLVCEDPPHELPQEGKVWEAIISQKRLGCNGLGLSDLPGKPLARLVAPLAPHTQVLVIPLVDKEAGAVAAVILVHCGQLSDNEEWSLQAVEKHTLVALRRVQALQQRRPSEAPQAVQNPPEGAVEDQKGGAAYTDRDRKILQLCGELYDLDASSLQLKVLQYLQQETRASRCCLLLVSEDSLQLSCKVMGDKVLGEEISFPLTGCLGQVVEDKKSIQLKDLTSEDVQQLQSMLGCELQAMLCVPVISRATDQVVALACAFNKLEGDLFTDQDEHVIQHCFHYTSTVLTSTLAFQKEQKLKCECQALLQVAKNLFTHLDDVSVLLQEIITEARNLSNAEICSVFLLDQNELVAKVFDGGVVDDESYEIRIPADQGIAGHVATTGQILNIPDAYAHPLFYRGVDDSTGFRTRNILCFPIKNENQEVIGVAELVNKINGPWFSKFDEDLATAFSIYCGISIAHSLLYKKVNEAQYRSHLANEMMMYHMKVSDDESTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPEAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLDEEYEVPDLDGTGAPINGCCSLDAE,8.031517051446064
+CC1(C)C(=O)N(C(=O)c2ccccc12)c1ccccc1Cl,MTELKAKGPRAPHVAGGPPSPEVGSPLLCRPAAGPFPGSQTSDTLPEVSAIPISLDGLLFPRPCQGQDPSDEKTQDQQSLSDVEGAYSRAEATRGAGGSSSSPPEKDSGLLDSVLDTLLAPSGPGQSQPSPPACEVTSSWCLFGPELPEDPPAAPATQRVLSPLMSRSGCKVGDSSGTAAAHKVLPRGLSPARQLLLPASESPHWSGAPVKPSPQAAAVEVEEEDGSESEESAGPLLKGKPRALGGAAAGGGAAAVPPGAAAGGVALVPKEDSRFSAPRVALVEQDAPMAPGRSPLATTVMDFIHVPILPLNHALLAARTRQLLEDESYDGGAGAASAFAPPRSSPCASSTPVAVGDFPDCAYPPDAEPKDDAYPLYSDFQPPALKIKEEEEGAEASARSPRSYLVAGANPAAFPDFPLGPPPPLPPRATPSRPGEAAVTAAPASASVSSASSSGSTLECILYKAEGAPPQQGPFAPPPCKAPGASGCLLPRDGLPSTSASAAAAGAAPALYPALGLNGLPQLGYQAAVLKEGLPQVYPPYLNYLRPDSEASQSPQYSFESLPQKICLICGDEASGCHYGVLTCGSCKVFFKRAMEGQHNYLCAGRNDCIVDKIRRKNCPACRLRKCCQAGMVLGGRKFKKFNKVRVVRALDAVALPQPVGVPNESQALSQRFTFSPGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK,5.3872161432802645
+Oc1ccc(CNC(=S)Nc2ccc3[nH]cnc3c2)cc1O,MAGGRHRRVVGTLHLLLLVAALPWASRGVSPSASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKTVSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL,5.123205023799299
+Fc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2nnc(-c4cscn4)n2C3)c(Cl)c1C(F)(F)F,MPACCSWNDVLQYETNKVTRIQSTNYGTVKWVLHMIVFSYISFALVSDKLYQRKEPVISSVHTKVKGIAEVTENVTEGGVTKLGHSIFDTADYTFPLQGNSFFVMTNYVKSEGQVQTLCPEYPRRGAQCSSDRRCKKGWMDPQSKGIQTGRCVPYDKTRKTCEVSAWCPTEEEKEAPRPALLRSAENFTVLIKNNIHFPGHNYTTRNILPTMNGSCTFHKTWDPQCSIFRLGDIFQEAGENFTEVAVQGGIMGIEIYWDCNLDSWSHHCRPRYSFRRLDDKNTDESFVPGYNFRYAKYYKENNVEKRTLIKAFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLATVCIDLLINTYSSAFCRSGVYPYCKCCEPCTVNEYYYRKKCESIMEPKPTLKYVSFVDEPHIRMVDQQLLGKSLQVVKGQEVPRPQMDFSDLSRLSLSLHDSPLTPGQSEEIQLLHEEVAPKSGDSPSWCQCGNCLPSRLPEQRRALEELCCRRKPGRCITTSKLFHKLVLSRDTLQLLLLYQDPLLVLGEEATNSRLRHRAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKTEGQYSGFKYPY,6.882728704344236
+COCCOCC1CN(NC1=O)c1ccccc1,MPSYTVTVATGSQWFAGTDDYIYLSLIGSAGCSEKHLLDKAFYNDFERGGRDSYDVTVDEELGEIYLVKIEKRKYRLHDDWYLKYITLKTPHDYIEFPCYRWITGEGEIVLRDGCAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWHDFADFEKIFVKISNTISERVKNHWQEDLMFGYQFLNGCNPVLIKRCTELPKKLPVTTEMVECSLERQLSLEQEVQEGNIFIVDYELLDGIDANKTDPCTHQFLAAPICLLYKNLANKIVPIAIQLNQTPGEKNPIFLPTDSKYDWLLAKIWVRSSDFHIHQTITHLLRTHLVSEVFGIAMYRQLPAVHPLFKLLVAHVRFTIAINTKAREQLNCEYGLFDKANATGGGGHVQMVQRAVQDLTYSSLCFPEAIKARGMDNTEDIPYYFYRDDGLLVWEAIQSFTTEVVSIYYEDDQVVEEDQELQDFVKDVYVYGMRGRKASGFPKSIKSREKLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMIRFRKNLEAIVSVIAERNKNKKLPYYYLSPDRIPNSVAI,6.2839966563652006
+Clc1ccc(cc1)-c1nc(oc1-c1ccc(Cl)cc1)C(=O)NC1CCCCC1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,6.301029995663981
+Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,6.267606240177031
+Clc1ccc(Cl)c(c1)N1CCN(CCN2C(=O)CCC2=O)CC1,MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFVRILGCQCRGRGRRRRRRRRRLGGCAYTYRPWTRGGSLERSQSRKDSLDDSGSCLSGSQRTLPSASPSPGYLGRGAPPPVELCAFPEWKAPGALLSLPAPEPPGRRGRHDSGPLFTFKLLTEPESPGTDGGASNGGCEAAADVANGQPGFKSNMPLAPGQF,7.063586800288521
+COc1ccc(F)cc1-c1c(cnc2[nH]c(cc12)C1=CCN(CC1)S(C)(=O)=O)C#N,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,7.337242168318426
+COc1ccc(cc1)N(CC=C)NC(=O)NCCCN1CCN(CC1)c1ccccc1OC,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.468521082957745
+COc1ccc(cc1)S(=O)(=O)N(Cc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F)[C@H](C(C)C)C(=O)NO,MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC,9.301029995663981
+C(Sc1nsnc1[C@H]1C[N@]2C[C@@H]1CCC2)C#Cc1ccccc1,MNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSRDDNSKQTCIKIVTKAQKGDVCTPTSTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR,8.769551078621726
+COc1cc(O)c2C(=O)c3c(O)c(O)c(C)cc3C(=O)c2c1,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,5.399027104313252
+COc1cc(ccc1O)[C@H]1Oc2c(cc(cc2O)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)[C@@H]1CO,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,4.449771646944906
+OC(=O)C(Cc1ccc(cc1)C(F)(F)F)CP(O)(=O)C(=N)CC1CCCCC1,MWSGWWLWPLVAVCTADFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSSGASSLHRHWGLLLASLAPLVLCLSLL,8.0
+NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12,MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF,6.309803919971486
+CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)C#CC,MKTKLNIYNMQFLLFVFLVWDPARLVLANIQEDEAKNNITIFTRILDRLLDGYDNRLRPGLGDSITEVFTNIYVTSFGPVSDTDMEYTIDVFFRQKWKDERLKFKGPMNILRLNNLMASKIWTPDTFFHNGKKSVAHNMTMPNKLLRIQDDGTLLYTMRLTVQAECPMHLEDFPMDAHSCPLKFGSYAYTTSEVTYIWTYNASDSVQVAPDGSRLNQYDLLGQSIGKETIKSSTGEYTVMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGWAWDGKSVVNDKKKEKASVMIQNNAYAVAVANYAPNLSKDPVLSTISKSATTPEPNKKPENKPAEAKKTFNSVSKIDRMSRIVFPVLFGTFNLVYWATYLNREPVLGVSP,7.657577319177793
+C[C@H]1COCCN1c1nc(nc2c1COC2(C)C)-c1ccc(NC(=O)NC[C@@H](O)CO)cc1,MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,8.443697499232712
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc(cc1)N(C)C,MSKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENKIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK,6.013228265733755
+[O-][N+](=O)c1cnc(Cl)nc1Oc1ccc2ccccc2c1,MADEEKLPPGWEKRMSRSSGRVYYFNHITNASQWERPSGNSSSGGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE,4.781202001888262
+NC(=O)c1cc(c(Cl)cc1SCCc1ccccc1)S(N)(=O)=O,MVVMNSLRVILQASPGKLLWRKFQIPRFMPARPCSLYTCTYKTRNRALHPLWESVDLVPGGDRQSPINIRWRDSVYDPGLKPLTISYDPATCLHVWNNGYSFLVEFEDSTDKSVIKGGPLEHNYRLKQFHFHWGAIDAWGSEHTVDSKCFPAELHLVHWNAVRFENFEDAALEENGLAVIGVFLKLGKHHKELQKLVDTLPSIKHKDALVEFGSFDPSCLMPTCPDYWTYSGSLTTPPLSESVTWIIKKQPVEVDHDQLEQFRTLLFTSEGEKEKRMVDNFRPLQPLMNRTVRSSFRHDYVLNVQAKPKPATSQATP,8.602059991327963
+OC(=O)[C@@H]1Cc2cccc(OC\C=C\COc3ccc(c(F)c3)C(=O)N1)c2,MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPTSARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDITQIQPQQLVLRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTSPFSYKNVLSLTNKGEVFNELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEGNGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRKRDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCEASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDTCTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVENPECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGENPIYKSAVTTVVNPKYEGK,6.0
+FC1(F)CCN(CC1)c1nccnc1C1CN(C1)c1ccc2ccccc2n1,MRIEERKSQHLTGLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,8.065501548756432
+FC(F)(F)Oc1ccc(NC(=O)N2CCN(CC2)c2ccc(nn2)-c2ccccc2)cc1,MKKWSSTDLGAAADPLQKDTCPDPLDGDPNSRPPPAKPQLSTAKSRTRLFGKGDSEEAFPVDCPHEEGELDSCPTITVSPVITIQRPGDGPTGARLLSQDSVAASTEKTLRLYDRRSIFEAVAQNNCQDLESLLLFLQKSKKHLTDNEFKDPETGKTCLLKAMLNLHDGQNTTIPLLLEIARQTDSLKELVNASYTDSYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFYFGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKIGVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMIIFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFLQRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLALGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVTLIEDGKNDSLPSESTSHRWRGPACRPPDSSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGYTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSSRVSGRHWKNFALVPLLREASARDRQSAQPEEVYLRQFSGSLKPEDAEVFKSPAASGEK,5.0
+COc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,5.886056647693163
+CN1CC[C@@H]2CC[C@H](O)C[C@H]12,MANSGTGAPPPLLLLPLLLLLGTGLLPASSHIETRAHAEERLLKRLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPGDYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFYDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVSMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFIIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKVTLCISVLLSLTVFLLLITEIIPSPTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPAWVRRVFLDIVPRLLFMKRPSVVKDNCRRLIESMHKMANAPRFWPEPVGEPGILSDICNQGLSPAPTFCNPTDTAVETQPTCRSPPLEVPDLKTSEVEKASPCPSPGSCPPPKSSSGAPMLIKARSLSVQHVPSSQEAAEDGIRCRSRSIQYCVSQDGAASLADSKPTSSPTSLKARPSQLPVSDQASPCKCTCKEPSPVSPVTVLKAGGTKAPPQHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAAC,3.5228787452803374
+CCC1(CCC(=O)NC1=O)c1ccc(N)cc1,MGACDNDFIELHSRVTADVWLARPWQCLHRTRALGTTATLAPKTLKPFEAIPQYSRNKWLKMIQILREQGQENLHLEMHQAFQELGPIFRHSAGGAQIVSVMLPEDAEKLHQVESILPRRMHLEPWVAHRELRGLRRGVFLLNGAEWRFNRLKLNPNVLSPKAVQNFVPMVDEVARDFLEALKKKVRQNARGSLTMDVQQSLFNYTIEASNFALFGERLGLLGHDLNPGSLKFIHALHSMFKSTTQLLFLPRSLTRWTSTQVWKEHFDAWDVISEYANRCIWKVHQELRLGSSQTYSGIVAALITQGALPLDAIKANSMELTAGSVDTTAIPLVMTLFELARNPDVQQALRQETLAAEASIAANPQKAMSDLPLLRAALKETLRLYPVGGFLERILNSDLVLQNYHVPAGTLVLLYLYSMGRNPAVFPRPERYMPQRWLERKRSFQHLAFGFGVRQCLGRRLAEVEMLLLLHHMLKTFQVETLRQEDVQMAYRFVLMPSSSPVLTFRPIS,4.301029995663981
+Cc1ccc(Cl)c2c3nn4c(Cc5ccc(O)cc5)nnc4nc3[nH]c12,MKAPAVLAPGILVLLFTLVQRSNGECKEALAKSEMNVNMKYQLPNFTAETPIQNVILHEHHIFLGATNYIYVLNEEDLQKVAEYKTGPVLEHPDCFPCQDCSSKANLSGGVWKDNINMALVVDTYYDDQLISCGSVNRGTCQRHVFPHNHTADIQSEVHCIFSPQIEEPSQCPDCVVSALGAKVLSSVKDRFINFFVGNTINSSYFPDHPLHSISVRRLKETKDGFMFLTDQSYIDVLPEFRDSYPIKYVHAFESNNFIYFLTVQRETLDAQTFHTRIIRFCSINSGLHSYMEMPLECILTEKRKKRSTKKEVFNILQAAYVSKPGAQLARQIGASLNDDILFGVFAQSKPDSAEPMDRSAMCAFPIKYVNDFFNKIVNKNNVRCLQHFYGPNHEHCFNRTLLRNSSGCEARRDEYRTEFTTALQRVDLFMGQFSEVLLTSISTFIKGDLTIANLGTSEGRFMQVVVSRSGPSTPHVNFLLDSHPVSPEVIVEHTLNQNGYTLVITGKKITKIPLNGLGCRHFQSCSQCLSAPPFVQCGWCHDKCVRSEECLSGTWTQQICLPAIYKVFPNSAPLEGGTRLTICGWDFGFRRNNKFDLKKTRVLLGNESCTLTLSESTMNTLKCTVGPAMNKHFNMSIIISNGHGTTQYSTFSYVDPVITSISPKYGPMAGGTLLTLTGNYLNSGNSRHISIGGKTCTLKSVSNSILECYTPAQTISTEFAVKLKIDLANRETSIFSYREDPIVYEIHPTKSFISGGSTITGVGKNLNSVSVPRMVINVHEAGRNFTVACQHRSNSEIICCTTPSLQQLNLQLPLKTKAFFMLDGILSKYFDLIYVHNPVFKPFEKPVMISMGNENVLEIKGNDIDPEAVKGEVLKVGNKSCENIHLHSEAVLCTVPNDLLKLNSELNIEWKQAISSTVLGKVIVQPDQNFTGLIAGVVSISTALLLLLGFFLWLKKRKQIKDLGSELVRYDARVHTPHLDRLVSARSVSPTTEMVSNESVDYRATFPEDQFPNSSQNGSCRQVQYPLTDMSPILTSGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVKCVAPYPSLLSSEDNADDEVDTRPASFWETS,6.97061622231479
+Cc1nnc(Cn2ncc3c(nc(nc23)C(C)(C)C)N2CCC(F)(F)C2)n1C,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,8.522878745280337
+CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O,MAGAPGPLRLALLLLGMVGRAGPRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLMQYCVAANYYWLLVEGVYLYTLLAFSVLSEQWIFRLYVSIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVNFLIFVRVICIVVSKLKANLMCKTDIKCRLAKSTLTLIPLLGTHEVIFAFVMDEHARGTLRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLEHLHIQRDSSMKPLKCPTSSLSSGATAGSSMYTATCQASCS,8.853871964321762
+CCOC(=O)c1cnc(N2CCN(CC2)C(=O)NS(=O)(=O)c2ccccc2)c(Cl)c1,MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM,6.657577319177793
+CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccccc3)CCc2n(Cc2c(F)cccc2F)c1=O,MANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDPLIYGYFSL,6.00436480540245
+Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cnccn1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,7.0
+CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1ccnc(Nc2cn(C)nc2OC)n1,DPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK,5.91721462968355
+CCOC(=O)C(CC)(CC)NC(=O)c1ccc(c(OCC2CC2)n1)C(F)(F)F,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.0
+COc1ccnc(Oc2ccc3n(Cc4c(F)cc(F)cc4F)cnc(=O)c3c2)c1C(F)(F)F,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,4.958607314841775
+Cc1nccn1Cc1cn(nn1)-c1cccc(c1)S(C)(=O)=O,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,6.211124884224583
+CC1(C)CC(=O)N(Cc2ccc3c(cc(nc3c2)C(N)=O)-c2ccc(F)cc2)C1=O,MGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSLIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFIFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVVAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAARASSSLGQGSGSQFVPTVCNGREVVDSTTSSL,7.568636235841012
+CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)C2,METTPLNSQKVLSECKDREDCQENGVLQKGVPTTADRAEPSQISNGYSAVPSTSAGDEASHSIPAATTTLVAEIRQGERETWGKKMDFLLSVIGYAVDLGNIWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIIAWALYYLISSLTDRLPWTSCTNSWNTGNCTNYFAQDNITWTLHSTSPAEEFYLRHVLQIHQSKGLQDLGTISWQLTLCIVLIFTVIYFSIWKGVKTSGKVVWVTATFPYIVLSVLLVRGATLPGAWRGVVFYLKPNWQKLLETGVWVDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHIWAKRREWFVLIVVITCVLGSLLTLTSGGAYVVTLLEEYATGPAVLTVALIEAVAVSWFYGITQFCSDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPHWSIVLGYCIGMSSVICIPTYIIYRLISTPGTLKERIIKSITPETPTEIPCGDIRMNAV,5.1938200260161125
+CS(=O)(=O)c1ccc(nc1)-n1nc(c(C#N)c1SCc1ccccc1)C(F)(F)F,MSRGSRLHRWPLLLLLLLLLPPPPVLPAEARTPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPELWTWLRNSLRPSPSFLHFLLTHGRWFWEFINATFIRDMLMRLVLTARSNLIPSPPTYNIAHDYISWESFSNVSYYTRVLPSVPQDCPTPMGTKGKKQLPDAQLLGRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLDRQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGILPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFSAQFQYRNRIAMEFNQLYHWHPLMPDSFWVGSQEYSYEQFLFNTSMLTHYGIEALVDAFSRQSAGRIGGGRNIDHHVLHVAVETIKESRELRLQPFNEYRKRFGMRPYMSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEMGFNMVKTATLKKLVCLNTKTCPYVSFRVPDPHQDGGPGVERPSTEL,6.045757490560675
+C1CCC[n+]2ccc(NCc3ccc(CNc4cc[n+](CC1)c1ccccc41)cc3)c1ccccc21,MDTSGHFHDSGVGDLDEDPKCPCPSSGDEQQQQQQPPPPSAPPAVPQQPPGPLLQPQPPQLQQQQQQQQQQQQQQQQQQQAPLHPLPQLAQLQSQLVHPGLLHSSPTAFRAPNSANSTAILHPSSRQGSQLNLNDHLLGHSPSSTATSGPGGGSRHRQASPLVHRRDSNPFTEIAMSSCKYSGGVMKPLSRLSASRRNLIEAEPEGQPLQLFSPSNPPEIIISSREDNHAHQTLLHHPNATHNHQHAGTTAGSTTFPKANKRKNQNIGYKLGHRRALFEKRKRLSDYALIFGMFGIVVMVIETELSWGLYSKDSMFSLALKCLISLSTIILLGLIIAYHTREVQLFVIDNGADDWRIAMTYERILYISLEMLVCAIHPIPGEYKFFWTARLAFSYTPSRAEADVDIILSIPMFLRLYLIARVMLLHSKLFTDASSRSIGALNKINFNTRFVMKTLMTICPGTVLLVFSISLWIIAAWTVRVCERYHDQQDVTSNFLGAMWLISITFLSIGYGDMVPHTYCGKGVCLLTGIMGAGCTALVVAVVARKLELTKAEKHVHNFMMDTQLTKRIKNAAANVLRETWLIYKHTKLLKKIDHAKVRKHQRKFLQAIHQLRGVKMEQRKLSDQANTLVDLSKMQNVMYDLITELNDRSEDLEKQIGSLESKLEHLTASFNSLPLLIADTLRQQQQQLLTAFVEARGISVAVGTSHAPPSDSPIGISSTSFPTPYTSSSSC,7.187086643357144
+CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,MELRVGNKYRLGRKIGSGSFGDIYLGANIASGEEVAIKLECVKTKHPQLHIESKFYKMMQGGVGIPSIKWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFSTYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKFGAARNPEDVDRERREHEREERMGQLRGSATRALPPGPPTGATANRLRSAAEPVASTPASRIQPAGNTSPRAISRVDRERKVSMRLHRGAPANVSSSDLTGRQEVSRIPASQTSVPFDHLGK,5.3979400086720375
+CC(C)c1c([nH]c2ccc(cc12)C1CCN(CC1)C(=O)CCNCC(N)=O)-c1cn2ncnc2c(C)c1C,MGFCRSALHPLSLLVQAIMLAMTLALGTLPAFLPCELQPHGLVNCNWLFLKSVPHFSMAAPRGNVTSLSLSSNRIHHLHDSDFAHLPSLRHLNLKWNCPPVGLSPMHFPCHMTIEPSTFLAVPTLEELNLSYNNIMTVPALPKSLISLSLSHTNILMLDSASLAGLHALRFLFMDGNCYYKNPCRQALEVAPGALLGLGNLTHLSLKYNNLTVVPRNLPSSLEYLLLSYNRIVKLAPEDLANLTALRVLDVGGNCRRCDHAPNPCMECPRHFPQLHPDTFSHLSRLEGLVLKDSSLSWLNASWFRGLGNLRVLDLSENFLYKCITKTKAFQGLTQLRKLNLSFNYQKRVSFAHLSLAPSFGSLVALKELDMHGIFFRSLDETTLRPLARLPMLQTLRLQMNFINQAQLGIFRAFPGLRYVDLSDNRISGASELTATMGEADGGEKVWLQPGDLAPAPVDTPSSEDFRPNCSTLNFTLDLSRNNLVTVQPEMFAQLSHLQCLRLSHNCISQAVNGSQFLPLTGLQVLDLSHNKLDLYHEHSFTELPRLEALDLSYNSQPFGMQGVGHNFSFVAHLRTLRHLSLAHNNIHSQVSQQLCSTSLRALDFSGNALGHMWAEGDLYLHFFQGLSGLIWLDLSQNRLHTLLPQTLRNLPKSLQVLRLRDNYLAFFKWWSLHFLPKLEVLDLAGNQLKALTNGSLPAGTRLRRLDVSCNSISFVAPGFFSKAKELRELNLSANALKTVDHSWFGPLASALQILDVSANPLHCACGAAFMDFLLEVQAAVPGLPSRVKCGSPGQLQGLSIFAQDLRLCLDEALSWDCFALSLLAVALGLGVPMLHHLCGWDLWYCFHLCLAWLPWRGRQSGRDEDALPYDAFVVFDKTQSAVADWVYNELRGQLEECRGRWALRLCLEERDWLPGKTLFENLWASVYGSRKTLFVLAHTDRVSGLLRASFLLAQQRLLEDRKDVVVLVILSPDGRRSRYVRLRQRLCRQSVLLWPHQPSGQRSFWAQLGMALTRDNHHFYNRNFCQGPTAE,6.272458742971444
+NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,8.455931955649724
+CC(CCCCOc1cc(cc(n1)-c1ccccc1)-c1ccccc1)n1cnnn1,MNTTSSAAPPSLGVEFISLLAIILLSVALAVGLPGNSFVVWSILKRMQKRSVTALMVLNLALADLAVLLTAPFFLHFLAQGTWSFGLAGCRLCHYVCGVSMYASVLLITAMSLDRSLAVARPFVSQKLRTKAMARRVLAGIWVLSFLLATPVLAYRTVVPWKTNMSLCFPRYPSEGHRAFHLIFEAVTGFLLPFLAVVASYSDIGRRLQARRFRRSRRTGRLVVLIILTFAAFWLPYHVVNLAEAGRALAGQAAGLGLVGKRLSLARNVLIALAFLSSSVNPVLYACAGGGLLRSAGVGFVAKLLEGTGSEASSTRRGGSLGQTARSGPAALEPGPSESLTASSPLKLNELN,8.096910013008056
+OC(=O)Cc1cnc[nH]1,MWRVRKRGYFGIWSFPLIIAAVCAQSVNDPSNMSLVKETVDRLLKGYDIRLRPDFGGPPVAVGMNIDIASIDMVSEVNMDYTLTMYFQQAWRDKRLSYNVIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGDDNAVTGVTKIELPQFSIVDYKLITKKVVFSTGSYPRLSLSFKLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFMALLEYALVNYIFFGRGPQRQKKAAEKAASANNEKMRLDVNKIFYKDIKQNGTQYRSLWDPTGNLSPTRRTTNYDFSLYTMDPHENILLSTLEIKNEMATSEAVMGLGDPRSTMLAYDASSIQYRKAGLPRHSFGRNALERHVAQKKSRLRRRASQLKITIPDLTDVNAIDRWSRIFFPVVFSFFNIVYWLYYVN,3.8601209135987635
+C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,5.0
+Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1,MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS,5.0
+COc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O)c3CCC(C)(CCCC(C)(C)O)Oc3cc2O1,MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH,4.747146969020107
+COc1cccc(Cn2cnc3cc(ccc23)C(O)=O)c1,MQPQSVLHSGYFHPLLRAWQTATTTLNASNLIYPIFVTDVPDDIQPITSLPGVARYGVKRLEEMLRPLVEEGLRCVLIFGVPSRVPKDERGSAADSEESPAIEAIHLLRKTFPNLLVACDVCLCPYTSHGHCGLLSENGAFRAEESRQRLAEVALAYAKAGCQVVAPSDMMDGRVEAIKEALMAHGLGNRVSVMSYSAKFASCFYGPFRDAAKSSPAFGDRRCYQLPPGARGLALRAVDRDVREGADMLMVKPGMPYLDIVREVKDKHPDLPLAVYHVSGEFAMLWHGAQAGAFDLKAAVLEAMTAFRRAGADIIITYYTPQLLQWLKEE,3.8068754016455384
+Nc1ncnc2n(Cc3cc4ccccc4nc3-c3ccccc3)nc(-c3cn[nH]c3)c12,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,7.0
+CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,4.522878745280337
+CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O,MAPLSQISTHLNSTCGAENSTGVNRARPHAYYALSYCALILAIIFGNGLVCAAVLRERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPSICSISNPDFVIYSSVVSFYVPFGVTVLVYARIYIVLRQRQRKRILTRQNSQCISIRPGFPQQSSCLRLHPIRQFSIRARFLSDATGQMEHIEDKQYPQKCQDPLLSHLQPPSPGQTHGGLKRYYSICQDTALRHPSLEGGAGMSPVERTRNSLSPTMAPKLSLEVRKLSNGRLSTSLRLGPLQPRGVPLREKKATQMVVIVLGAFIVCWLPFFLTHVLNTHCQACHVSPELYRATTWLGYVNSALNPVIYTTFNVEFRKAFLKILSC,5.795880017344075
+OC(=O)c1cc(F)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1C1CCC2(CC2)CC1)C1CC1,MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ,8.100179497572904
+O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1cc2ccccc2s1,MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLLGTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRRNNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKIWLPAT,6.0
+CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC1CC1,MLMASTTSAVPGHPSLPSLPSNSSQERPLDTRDPLLARAELALLSIVFVAVALSNGLVLAALARRGRRGHWAPIHVFIGHLCLADLAVALFQVLPQLAWKATDRFRGPDALCRAVKYLQMVGMYASSYMILAMTLDRHRAICRPMLAYRHGSGAHWNRPVLVAWAFSLLLSLPQLFIFAQRNVEGGSGVTDCWACFAEPWGRRTYVTWIALMVFVAPTLGIAACQVLIFREIHASLVPGPSERPGGRRRGRRTGSPGEGAHVSAAVAKTVRMTLVIVVVYVLCWAPFFLVQLWAAWDPEAPLEGAPFVLLMLLASLNSCTNPWIYASFSSSVSSELRSLLCCARGRTPPSLGPQDESCTTASSSLAKDTSS,6.6777807052660805
+CCN(CC)P(=O)(CCC(N)C(=O)OC)OC,MCGIFGYVNFLVDKSRGEIIDNLIEGLQRLEYRGYDSAGIAVDGKLTKDPSNGDEEYMDSIIVKTTGKVKVLKQKIIDDQIDRSAIFDNHVGIAHTRWATHGQPKTENCHPHKSDPKGEFIVVHNGIITNYAALRKYLLSKGHVFESETDTECIAKLFKHFYDLNVKAGVFPDLNELTKQVLHELEGSYGLLVKSYHYPGEVCGTRKGSPLLVGVKTDKKLKVDFVDVEFEAQQQHRPQQPQINHNGATSAAELGFIPVAPGEQNLRTSQSRAFLSEDDLPMPVEFFLSSDPASVVQHTKKVLFLEDDDIAHIYDGELRIHRASTKSAGESTVRPIQTLEMELNEIMKGPYKHFMQKEIFEQPDSAFNTMRGRIDFENCVVTLGGLKSWLSTIRRCRRIIMIACGTSYHSCLATRSIFEELTEIPVSVELASDFLDRRSPVFRDDTCVFVSQSGETADSILALQYCLERGALTVGIVNSVGSSMSRQTHCGVHINAGPEIGVASTKAYTSQYIALVMFALSLSNDSISRKGRHEEIIKGLQKIPEQIKQVLKLENKIKDLCNSSLNDQKSLLLLGRGYQFATALEGALKIKEISYMHSEGVLAGELKHGILALVDEDLPIIAFATRDSLFPKVMSAIEQVTARDGRPIVICNEGDAIISNDKVHTTLEVPETVDCLQGLLNVIPLQLISYWLAVNRGIDVDFPRNLAKSVTVE,2.643974142806877
+NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)\C=C\c3ccccc3)cc2)cc1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,5.997402019280091
+Nc1ncnc2c1oc1cc(cnc21)-c1ccc2OCOc2c1,MRHSKRTYCPDWDDKDWDYGKWRSSSSHKRRKRSHSSAQENKRCKYNHSKMCDSHYLESRSINEKDYHSRRYIDEYRNDYTQGCEPGHRQRDHESRYQNHSSKSSGRSGRSSYKSKHRIHHSTSHRRSHGKSHRRKRTRSVEDDEEGHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRRCKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKSI,6.494850021680094
+COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccc(F)cc1,MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS,5.920818753952375
+C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1C2CCC1CC(O)C2,MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,7.119186407719209
+Clc1ccc(COc2ccc(cc2)-c2cc([nH]n2)C(=O)N\N=C\c2c[nH]c3ccccc23)cc1,MVFLPLKWSLATMSFLLSSLLALLTVSTPSWCQSTEASPKRSDGTPFPWNKIRLPEYVIPVHYDLLIHANLTTLTFWGTTKVEITASQPTSTIILHSHHLQISRATLRKGAGERLSEEPLQVLEHPRQEQIALLAPEPLLVGLPYTVVIHYAGNLSETFHGFYKSTYRTKEGELRILASTQFEPTAARMAFPCFDEPAFKASFSIKIRREPRHLAISNMPLVKSVTVAEGLIEDHFDVTVKMSTYLVAFIISDFESVSKITKSGVKVSVYAVPDKINQADYALDAAVTLLEFYEDYFSIPYPLPKQDLAAIPDFQSGAMENWGLTTYRESALLFDAEKSSASSKLGITMTVAHELAHQWFGNLVTMEWWNDLWLNEGFAKFMEFVSVSVTHPELKVGDYFFGKCFDAMEVDALNSSHPVSTPVENPAQIREMFDDVSYDKGACILNMLREYLSADAFKSGIVQYLQKHSYKNTKNEDLWDSMASICPTDGVKGMDGFCSRSQHSSSSSHWHQEGVDVKTMMNTWTLQKGFPLITITVRGRNVHMKQEHYMKGSDGAPDTGYLWHVPLTFITSKSDMVHRFLLKTKTDVLILPEEVEWIKFNVGMNGYYIVHYEDDGWDSLTGLLKGTHTAVSSNDRASLINNAFQLVSIGKLSIEKALDLSLYLKHETEIMPVFQGLNELIPMYKLMEKRDMNEVETQFKAFLIRLLRDLIDKQTWTDEGSVSERMLRSQLLLLACVHNYQPCVQRAEGYFRKWKESNGNLSLPVDVTLAVFAVGAQSTEGWDFLYSKYQFSLSSTEKSQIEFALCRTQNKEKLQWLLDESFKGDKIKTQEFPQILTLIGRNPVGYPLAWQFLRKNWNKLVQKFELGSSSIAHMVMGTTNQFSTRTRLEEVKGFFSSLKENGSQLRCVQQTIETIEENIGWMDKNFDKIRVWLQSEKLERM,4.7447274948966935
+CC(C)[C@@H]1N(Cc2ccc(cc2)C(F)(F)F)Cc2cc(cnc12)C(=O)NCc1ccc(cc1)C#N,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.0
+CNC1CCN(CC1)c1nc2ccccc2n1Cc1ccc(F)cc1,MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC,6.005243055412372
+OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN\C(N)=N\C(=O)NCCCCNC(=O)CC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O,MILNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSTKKPAPCFEVE,8.657577319177793
+CN1CC[C@@](O)(C#Cc2cccc(c2)-c2cccc(c2)C(N)=O)C1=O,MAVMEMACPGAPGSAVGQQKELPKAKEKTPPLGKKQSSVYKLEAVEKSPVFCGKWEILNDVITKGTAKEGSEAGPAAISIIAQAECENSQEFSPTFSERIFIAGSKQYSQSESLDQIPNNVAHATEGKMARVCWKGKRRSKARKKRKKKSSKSLAHAGVALAKPLPRTPEQESCTIPVQEDESPLGAPYVRNTPQFTKPLKEPGLGQLCFKQLGEGLRPALPRSELHKLISPLQCLNHVWKLHHPQDGGPLPLPTHPFPYSRLPHPFPFHPLQPWKPHPLESFLGKLACVDSQKPLPDPHLSKLACVDSPKPLPGPHLEPSCLSRGAHEKFSVEEYLVHALQGSVSSGQAHSLTSLAKTWAARGSRSREPSPKTEDNEGVLLTEKLKPVDYEYREEVHWATHQLRLGRGSFGEVHRMEDKQTGFQCAVKKVRLEVFRAEELMACAGLTSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLVKEQGCLPEDRALYYLGQALEGLEYLHSRRILHGDVKADNVLLSSDGSHAALCDFGHAVCLQPDGLGKSLLTGDYIPGTETHMAPEVVLGRSCDAKVDVWSSCCMMLHMLNGCHPWTQFFRGPLCLKIASEPPPVREIPPSCAPLTAQAIQEGLRKEPIHRVSAAELGGKVNRALQQVGGLKSPWRGEYKEPRHPPPNQANYHQTLHAQPRELSPRAPGPRPAEETTGRAPKLQPPLPPEPPEPNKSPPLTLSKEESGMWEPLPLSSLEPAPARNPSSPERKATVPEQELQQLEIELFLNSLSQPFSLEEQEQILSCLSIDSLSLSDDSEKNPSKASQSSRDTLSSGVHSWSSQAEARSSSWNMVLARGRPTDTPSYFNGVKVQIQSLNGEHLHIREFHRVKVGDIATGISSQIPAAAFSLVTKDGQPVRYDMEVPDSGIDLQCTLAPDGSFAWSWRVKHGQLENRP,7.167491087293763
+C[C@H]1CN(C[C@@H](C)O1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,8.508638306165727
+CS(=O)(=O)c1ccc(cc1)-c1nc(NCc2ccncc2)cc(n1)C(F)(F)F,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,2.47494002533119
+COCC1(CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(C)nc3cn2)n1)OC,MELAALCRWGLLLALLPPGAASTQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLNNTTPVTGASPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTAEDGTQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDGDPASNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSGVKPDLSYMPIWKFPDEEGACQPCPINCTHSCVDLDDKGCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRKYTMRRLLQETELVEPLTPSGAMPNQAQMRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDETEYHADGGKVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQNEDLGPASPLDSTFYRSLLEDDDMGDLVDAEEYLVPQQGFFCPDPAPGAGGMVHHRHRSSSTRSGGGDLTLGLEPSEEEAPRSPLAPSEGAGSDVFDGDLGMGAAKGLQSLPTHDPSPLQRYSEDPTVPLPSETDGYVAPLTCSPQPEYVNQPDVRPQPPSPREGPLPAARPAGATLERPKTLSPGKNGVVKDVFAFGGAVENPEYLTPQGGAAPQPHPPPAFSPAFDNLYYWDQDPPERGAPPSTFKGTPTAENPEYLGLDVPV,7.113509274827518
+C[C@H]([C@@H](N1CCN(CCCc2ccccc2)C1=O)C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)c1c[nH]c2ccccc12,MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLCLRKGSGAKDADATEPRPDRIRQQQEATPPAHRAAANGLMQTSKL,6.546681659952962
+CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N,MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV,6.735182176990463
+FC(F)(F)C1CCN(CCN2CCN(C2=O)c2cccc(c2)C#N)CC1,MAPLSQISTHLNSTCGAENSTGVNRARPHAYYALSYCALILAIIFGNGLVCAAVLRERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPSICSISNPDFVIYSSVVSFYVPFGVTVLVYARIYIVLRQRQRKRILTRQNSQCISIRPGFPQQSSCLRLHPIRQFSIRARFLSDATGQMEHIEDKQYPQKCQDPLLSHLQPPSPGQTHGGLKRYYSICQDTALRHPSLEGGAGMSPVERTRNSLSPTMAPKLSLEVRKLSNGRLSTSLRLGPLQPRGVPLREKKATQMVVIVLGAFIVCWLPFFLTHVLNTHCQACHVSPELYRATTWLGYVNSALNPVIYTTFNVEFRKAFLKILSC,9.100179497572904
+CCOC(=O)c1ccccc1NC(=O)Cn1c(nc2ccccc12)-c1nonc1N,MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV,4.301029995663981
+C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c2cc(cnc12)N(C)CC1CC1,MLTKPLQGPPAPPGTPTPPPGGKDREAFEAEYRLGPLLGKGGFGTVFAGHRLTDRLQVAIKVIPRNRVLGWSPLSDSVTCPLEVALLWKVGAGGGHPGVIRLLDWFETQEGFMLVLERPLPAQDLFDYITEKGPLGEGPSRCFFGQVVAAIQHCHSRGVVHRDIKDENILIDLRRGCAKLIDFGSGALLHDEPYTDFDGTRVYSPPEWISRHQYHALPATVWSLGILLYDMVCGDIPFERDQEILEAELHFPAHVSPDCCALIRRCLAPKPSSRPSLEEILLDPWMQTPAEDVPLNPSKGGPAPLAWSLLP,6.259637310505756
+COc1ccc(cc1)-c1csc2nc(=O)cc(N)n12,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,5.0
+CCCCSc1c(cnc2[nH]ncc12)C(=O)c1ccccc1,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,5.356547323513812
+COc1cc(ccc1OCCN1CCCC1)N1CC=C(Oc2ccc(cc2)-c2ccccc2)C1=O,MSVQTMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,9.522878745280337
+CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc23)C1(C)C,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.91721462968355
+NCc1cccc(CC(CP(O)(=O)C(N)CCc2cccnc2)C(O)=O)c1,MVFLPLKWSLATMSFLLSSLLALLTVSTPSWCQSTEASPKRSDGTPFPWNKIRLPEYVIPVHYDLLIHANLTTLTFWGTTKVEITASQPTSTIILHSHHLQISRATLRKGAGERLSEEPLQVLEHPRQEQIALLAPEPLLVGLPYTVVIHYAGNLSETFHGFYKSTYRTKEGELRILASTQFEPTAARMAFPCFDEPAFKASFSIKIRREPRHLAISNMPLVKSVTVAEGLIEDHFDVTVKMSTYLVAFIISDFESVSKITKSGVKVSVYAVPDKINQADYALDAAVTLLEFYEDYFSIPYPLPKQDLAAIPDFQSGAMENWGLTTYRESALLFDAEKSSASSKLGITMTVAHELAHQWFGNLVTMEWWNDLWLNEGFAKFMEFVSVSVTHPELKVGDYFFGKCFDAMEVDALNSSHPVSTPVENPAQIREMFDDVSYDKGACILNMLREYLSADAFKSGIVQYLQKHSYKNTKNEDLWDSMASICPTDGVKGMDGFCSRSQHSSSSSHWHQEGVDVKTMMNTWTLQKGFPLITITVRGRNVHMKQEHYMKGSDGAPDTGYLWHVPLTFITSKSDMVHRFLLKTKTDVLILPEEVEWIKFNVGMNGYYIVHYEDDGWDSLTGLLKGTHTAVSSNDRASLINNAFQLVSIGKLSIEKALDLSLYLKHETEIMPVFQGLNELIPMYKLMEKRDMNEVETQFKAFLIRLLRDLIDKQTWTDEGSVSERMLRSQLLLLACVHNYQPCVQRAEGYFRKWKESNGNLSLPVDVTLAVFAVGAQSTEGWDFLYSKYQFSLSSTEKSQIEFALCRTQNKEKLQWLLDESFKGDKIKTQEFPQILTLIGRNPVGYPLAWQFLRKNWNKLVQKFELGSSSIAHMVMGTTNQFSTRTRLEEVKGFFSSLKENGSQLRCVQQTIETIEENIGWMDKNFDKIRVWLQSEKLERM,5.306273051076353
+C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13,MSDNGELEDKPPAPPVRMSSTIFSTGGKDPLSANHSLKPLPSVPEEKKPRHKIISIFSGTEKGSKKKEKERPEISPPSDFEHTIHVGFDAVTGEFTGMPEQWARLLQTSNITKLEQKKNPQAVLDVLKFYDSNTVKQKYLSFTPPEKDGFPSGTPALNAKGTEAPAVVTEEEDDDEETAPPVIAPRPDHTKSIYTRSVIDPVPAPVGDSHVDGAAKSLDKQKKKTKMTDEEIMEKLRTIVSIGDPKKKYTRYEKIGQGASGTVFTATDVALGQEVAIKQINLQKQPKKELIINEILVMKELKNPNIVNFLDSYLVGDELFVVMEYLAGGSLTDVVTETCMDEAQIAAVCRECLQALEFLHANQVIHRDIKSDNVLLGMEGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMVEGEPPYLNENPLRALYLIATNGTPELQNPEKLSPIFRDFLNRCLEMDVEKRGSAKELLQHPFLKLAKPLSSLTPLIMAAKEAMKSNR,7.366531544420414
+NS(=O)(=O)c1cccc(-c2ncccn2)c1-c1nn[nH]n1,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,5.589391457431632
+CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1,MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS,6.188424994129407
+ONC(=O)CCCCn1cc(C(=O)Nc2nccs2)c(=O)c2ccccc12,MSSQSHPDGLSGRDQPVELLNPARVNHMPSTVDVATALPLQVAPSAVPMDLRLDHQFSLPVAEPALREQQLQQELLALKQKQQIQRQILIAEFQRQHEQLSRQHEAQLHEHIKQQQEMLAMKHQQELLEHQRKLERHRQEQELEKQHREQKLQQLKNKEKGKESAVASTEVKMKLQEFVLNKKKALAHRNLNHCISSDPRYWYGKTQHSSLDQSSPPQSGVSTSYNHPVLGMYDAKDDFPLRKTASEPNLKLRSRLKQKVAERRSSPLLRRKDGPVVTALKKRPLDVTDSACSSAPGSGPSSPNNSSGSVSAENGIAPAVPSIPAETSLAHRLVAREGSAAPLPLYTSPSLPNITLGLPATGPSAGTAGQQDAERLTLPALQQRLSLFPGTHLTPYLSTSPLERDGGAAHSPLLQHMVLLEQPPAQAPLVTGLGALPLHAQSLVGADRVSPSIHKLRQHRPLGRTQSAPLPQNAQALQHLVIQQQHQQFLEKHKQQFQQQQLQMNKIIPKPSEPARQPESHPEETEEELREHQALLDEPYLDRLPGQKEAHAQAGVQVKQEPIESDEEEAEPPREVEPGQRQPSEQELLFRQQALLLEQQRIHQLRNYQASMEAAGIPVSFGGHRPLSRAQSSPASATFPVSVQEPPTKPRFTTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPLNRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTAGRSLIEAQTCENEEAETVTAMASLSVGVKPAEKRPDEEPMEEEPPL,7.376750709602099
+CC1N(Cc2ccc(Cl)cc2C1=O)C(C)(C)C,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,5.0
+Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)c1ccccc1)C2=O)C(O)=O,MTFSEILDRVGSMGHFQFLHVAILGLPILNMANHNLLQIFTAATPVHHCRPPHNASTGPWVLPMGPNGKPERCLRFVHPPNASLPNDTQRAMEPCLDGWVYNSTKDSIVTEWDLVCNSNKLKEMAQSIFMAGILIGGLVLGDLSDRFGRRPILTCSYLLLAASGSGAAFSPTFPIYMVFRFLCGFGISGITLSTVILNVEWVPTRMRAIMSTALGYCYTFGQFILPGLAYAIPQWRWLQLTVSIPFFVFFLSSWWTPESIRWLVLSGKSSKALKILRRVAVFNGKKEEGERLSLEELKLNLQKEISLAKAKYTASDLFRIPMLRRMTFCLSLAWFATGFAYYSLAMGVEEFGVNLYILQIIFGGVDVPAKFITILSLSYLGRHTTQAAALLLAGGAILALTFVPLDLQTVRTVLAVFGKGCLSSSFSCLFLYTSELYPTVIRQTGMGVSNLWTRVGSMVSPLVKITGEVQPFIPNIIYGITALLGGSAALFLPETLNQPLPETIEDLENWSLRAKKPKQEPEVEKASQRIPLQPHGPGLGSS,7.337242168318426
+COCC(C)(C)C(=O)n1nc(cc1NCc1ccc(Cl)s1)-c1cccn(Cc2ccccn2)c1=O,MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA,4.259637310505756
+O[C@@H](CNCCc1ccc(NC(=O)Cc2n[nH]c3ccccc23)cc1)c1cccnc1,MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL,5.0
+COc1ccc(cc1OC)C(=O)N1CCN(CC1c1ccccc1)C(NC#N)=Nc1cccc2ncccc12,MPACCSWNDVFQYETNKVTRIQSVNYGTIKWILHMTVFSYVSFALMSDKLYQRKEPLISSVHTKVKGVAEVTENVTEGGVTKLVHGIFDTADYTLPLQGNSFFVMTNYLKSEGQEQKLCPEYPSRGKQCHSDQGCIKGWMDPQSKGIQTGRCIPYDQKRKTCEIFAWCPAEEGKEAPRPALLRSAENFTVLIKNNIDFPGHNYTTRNILPGMNISCTFHKTWNPQCPIFRLGDIFQEIGENFTEVAVQGGIMGIEIYWDCNLDSWSHRCQPKYSFRRLDDKYTNESLFPGYNFRYAKYYKENGMEKRTLIKAFGVRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLATVCIDLIINTYASTCCRSRVYPSCKCCEPCAVNEYYYRKKCEPIVEPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSRLSLSLHHSPPIPGQPEEMQLLQIEAVPRSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY,7.522878745280337
+C[C@@H]1CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc(cc1)S(C)(=O)=O,MWQLWASLCCLLVLANARSRPSFHPLSDELVNYVNKRNTTWQAGHNFYNVDMSYLKRLCGTFLGGPKPPQRVMFTEDLKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAGIPRTDQYWEKI,6.0101054362812265
+CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](N1CCOCC1)C(=O)NO)C(C)(C)C,MHSFPPLLLLLFWGVVSHSFPATLETQEQDVDLVQKYLEKYYNLKNDGRQVEKRRNSGPVVEKLKQMQEFFGLKVTGKPDAETLKVMKQPRCGVPDVAQFVLTEGNPRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGIQAIYGRSQNPVQPIGPQTPKACDSKLTFDAITTIRGEVMFFKDRFYMRTNPFYPEVELNFISVFWPQLPNGLEAAYEFADRDEVRFFKGNKYWAVQGQNVLHGYPKDIYSSFGFPRTVKHIDAALSEENTGKTYFFVANKYWRYDEYKRSMDPGYPKMIAHDFPGIGHKVDAVFMKDGFFYFFHGTRQYKFDPKTKRILTLQKANSWFNCRKN,8.657577319177793
+COc1ccc(cc1)C(=O)Cn1c(N)nc2ccccc12,MEEQGHSEMEIIPSESHPHIQLLKSNRELLVTHIRNTQCLVDNLLKNDYFSAEDAEIVCACPTQPDKVRKILDLVQSKGEEVSEFFLYLLQQLADAYVDLRPWLLEIGFSPSLLTQSKVVVNTDPVSRYTQQLRHHLGRDSKFVLCYAQKEELLLEEIYMDTIMELVGFSNESLGSLNSLACLLDHTTGILNEQGETIFILGDAGVGKSMLLQRLQSLWATGRLDAGVKFFFHFRCRMFSCFKESDRLCLQDLLFKHYCYPERDPEEVFAFLLRFPHVALFTFDGLDELHSDLDLSRVPDSSCPWEPAHPLVLLANLLSGKLLKGASKLLTARTGIEVPRQFLRKKVLLRGFSPSHLRAYARRMFPERALQDRLLSQLEANPNLCSLCSVPLFCWIIFRCFQHFRAAFEGSPQLPDCTMTLTDVFLLVTEVHLNRMQPSSLVQRNTRSPVETLHAGRDTLCSLGQVAHRGMEKSLFVFTQEEVQASGLQERDMQLGFLRALPELGPGGDQQSYEFFHLTLQAFFTAFFLVLDDRVGTQELLRFFQEWMPPAGAATTSCYPPFLPFQCLQGSGPAREDLFKNKDHFQFTNLFLCGLLSKAKQKLLRHLVPAAALRRKRKALWAHLFSSLRGYLKSLPRVQVESFNQVQAMPTFIWMLRCIYETQSQKVGQLAARGICANYLKLTYCNACSADCSALSFVLHHFPKRLALDLDNNNLNDYGVRELQPCFSRLTVLRLSVNQITDGGVKVLSEELTKYKIVTYLGLYNNQITDVGARYVTKILDECKGLTHLKLGKNKITSEGGKYLALAVKNSKSISEVGMWGNQVGDEGAKAFAEALRNHPSLTTLSLASNGISTEGGKSLARALQQNTSLEILWLTQNELNDEVAESLAEMLKVNQTLKHLWLIQNQITAKGTAQLADALQSNTGITEICLNGNLIKPEEAKVYEDEKRIICF,4.698970004336019
+CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)NOCc1ccccc1,MNPNQKIITIGSICMAIGIISLILQIGNIISIWVSHSIQTGSQNHTGICNQRIITYENSTWVNQTYVNISNTNVVAGKDTTSMTLAGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPIGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKQILRTQESECVCVNGSCFTIMTDGPSDGPASYRIFKIEKGKITKSIELDAPNSHYEECSCYPDTGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGKGSCDPVNVDGADGVKGFSYRYGNGVWIGRTKSNSSRKGFEMIWDPNGWTDTDSNFLVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPREKTTIWTSGSSISFCGVNSDTVNWSWPDGAELPFTIDK,7.508638306165727
+COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,7.638272163982407
+Cc1cc(OCc2nnc(n2-c2cccnc2)S(=O)(=O)C2CCCC=C2)ccc1C#CCO,MASGADSKGDDLSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIRRERERQTNPSAMEVEEDDPVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQQSRGFGSFRFPSGNQGGAGPSQGSGGGTGGSVYTEDNDDDLYG,5.317043073698791
+COc1c(I)cc(I)cc1C(=O)Nc1ccc2ccccc2c1,MRIGAMLIPFIILGNAIIAYGYVRGCYYTNWAQYRQGEGKFLPEDIPKGLCTHILYAFAKVDQSGTSLPFEWNDEDTNWSKGMYSRVTKLKENDPEMKILLSYGGYNFGSSTFTAIRNRAEKRKHFIKSAIAFLRKNKFDGFDFDWEYPIGMAQEYAKLVNEMKVAFVEEAKKSDSEQLLLTAAVSAGKHTIDQSYNVQSLGENFDLLSLMSYDFHGSWEMNVDLHAKLHPTKGETSGTGIFNTEFAANYWLSKGMPKQKIIIGIPTYGRGWTLRDSSKTTIGAEGISPSSPSTTNPAGGTAAYWEICKYLKEGGKETIDEQGVGACMVQGSQWYGYDNEETIRMKMRWLKEKGYGGAFIWTLDFDDFKGTSCGEGPYPLLSAINHELKGEATATTRSLRTTITQSSTIGSTKFETTTTASEITKNNKIKTTTIAVEPTGESSDIKCPESFGLFRHPNDCHLFIHCAHDHPYVKLCPPNTFFNDKIKVCDHFGECDE,6.050609993355087
+CC(C)Oc1cc(ccn1)C1(Cc2cccc(OC(F)(F)F)c2)CN(C[C@@H](O)C(F)(F)F)c2ccccc12,MLAATVLTLALLGNAHACSKGTSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQVKYGLHNIQISHLSIASSQVELVEAKSIDVSIQNVSVVFKGTLKYGYTTAWWLGIDQSIDFEIDSAIDLQINTQLTCDSGRVRTDAPDCYLSFHKLLLHLQGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAASILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKNVSEDLPLPTFSPTLLGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTNQEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVNSSVMVKFLFPRPDQQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSESVQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGFLLLQMDFGFPEHLLVDFLQSLS,6.995678626217357
+CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(on2)C(C)(C)C(F)(F)F)c(F)c1,HCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.0
+CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C,MELAALCRWGLLLALLPPGAASTQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLNNTTPVTGASPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTAEDGTQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDGDPASNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSGVKPDLSYMPIWKFPDEEGACQPCPINCTHSCVDLDDKGCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRKYTMRRLLQETELVEPLTPSGAMPNQAQMRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDETEYHADGGKVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQNEDLGPASPLDSTFYRSLLEDDDMGDLVDAEEYLVPQQGFFCPDPAPGAGGMVHHRHRSSSTRSGGGDLTLGLEPSEEEAPRSPLAPSEGAGSDVFDGDLGMGAAKGLQSLPTHDPSPLQRYSEDPTVPLPSETDGYVAPLTCSPQPEYVNQPDVRPQPPSPREGPLPAARPAGATLERPKTLSPGKNGVVKDVFAFGGAVENPEYLTPQGGAAPQPHPPPAFSPAFDNLYYWDQDPPERGAPPSTFKGTPTAENPEYLGLDVPV,5.0
+CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](Cc6ccccc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O,MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYGIESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLTAGAYLCYRFLFNSNT,5.573488738635425
+Cl.Clc1cccc(CCCNCCc2ccnc(n2)-n2ccnc2)c1,MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQAGDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTIRVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAPRPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQVDRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPSKCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCEIFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQEERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANNSLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGVISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEYEEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAEDAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS,6.903089986991944
+CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(nn2C)C(N)=O,MEKDGLCRADQQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTGEEGMPLSTIREVAVLRHLETFEHPNVVRLFDVCTVSRTDRETKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLARIYSFQMALTSVVVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQDLERCKENLDSHLPPSQNTSELNTA,5.0
+CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1,MELRVGNKYRLGRKIGSGSFGDIYLGANIASGEEVAIKLECVKTKHPQLHIESKFYKMMQGGVGIPSIKWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFSTYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKFGAARNPEDVDRERREHEREERMGQLRGSATRALPPGPPTGATANRLRSAAEPVASTPASRIQPAGNTSPRAISRVDRERKVSMRLHRGAPANVSSSDLTGRQEVSRIPASQTSVPFDHLGK,5.0
+Cn1cc(-c2ccc(cc2)C#N)c2ccc(NS(C)(=O)=O)cc12,MTELKAKGPRAPHVAGGPPSPEVGSPLLCRPAAGPFPGSQTSDTLPEVSAIPISLDGLLFPRPCQGQDPSDEKTQDQQSLSDVEGAYSRAEATRGAGGSSSSPPEKDSGLLDSVLDTLLAPSGPGQSQPSPPACEVTSSWCLFGPELPEDPPAAPATQRVLSPLMSRSGCKVGDSSGTAAAHKVLPRGLSPARQLLLPASESPHWSGAPVKPSPQAAAVEVEEEDGSESEESAGPLLKGKPRALGGAAAGGGAAAVPPGAAAGGVALVPKEDSRFSAPRVALVEQDAPMAPGRSPLATTVMDFIHVPILPLNHALLAARTRQLLEDESYDGGAGAASAFAPPRSSPCASSTPVAVGDFPDCAYPPDAEPKDDAYPLYSDFQPPALKIKEEEEGAEASARSPRSYLVAGANPAAFPDFPLGPPPPLPPRATPSRPGEAAVTAAPASASVSSASSSGSTLECILYKAEGAPPQQGPFAPPPCKAPGASGCLLPRDGLPSTSASAAAAGAAPALYPALGLNGLPQLGYQAAVLKEGLPQVYPPYLNYLRPDSEASQSPQYSFESLPQKICLICGDEASGCHYGVLTCGSCKVFFKRAMEGQHNYLCAGRNDCIVDKIRRKNCPACRLRKCCQAGMVLGGRKFKKFNKVRVVRALDAVALPQPVGVPNESQALSQRFTFSPGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK,6.314258261397736
+COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3ccnc-2c3)c1,MQRVNMIMAESPGLITICLLGYLLSAECTVFLDHENANKILNRPKRYNSGKLEEFVQGNLERECMEEKCSFEEAREVFENTERTTEFWKQYVDGDQCESNPCLNGGSCKDDINSYECWCPFGFEGKNCELDVTCNIKNGRCEQFCKNSADNKVVCSCTEGYRLAENQKSCEPAVPFPCGRVSVSQTSKLTRAETVFPDVDYVNSTEAETILDNITQSTQSFNDFTRVVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT,9.823908740944319
+CCn1c(CC2CCC(CC2)C(F)(F)F)cc2cc(ccc12)C(=O)N[C@H](CO)c1ccc(cn1)S(=O)(=O)CC,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.0
+Cc1cccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)n1,MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM,7.920818753952375
+CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCN2CCCCC2)c(Cl)c1)C(=O)OCC,MEPSSPQDEGLRKKQPKKPVPEILPRPPRALFCLTLENPLRKACISIVEWKPFETIILLTIFANCVALAVYLPMPEDDNNSLNLGLEKLEYFFLIVFSIEAAMKIIAYGFLFHQDAYLRSGWNVLDFTIVFLGVFTVILEQVNVIQSHTAPMSSKGAGLDVKALRAFRVLRPLRLVSGVPSLQVVLNSIFKAMLPLFHIALLVLFMVIIYAIIGLELFKGKMHKTCYFIGTDIVATVENEEPSPCARTGSGRRCTINGSECRGGWPGPNHGITHFDNFGFSMLTVYQCITMEGWTDVLYWVNDAIGNEWPWIYFVTLILLGSFFILNLVLGVLSGEFTKEREKAKSRGTFQKLREKQQLDEDLRGYMSWITQGEVMDVEDFREGKLSLDEGGSDTESLYEIAGLNKIIQFIRHWRQWNRIFRWKCHDIVKSKVFYWLVILIVALNTLSIASEHHNQPLWLTRLQDIANRVLLSLFTTEMLMKMYGLGLRQYFMSIFNRFDCFVVCSGILEILLVESGAMTPLGISVLRCIRLLRIFKITKYWTSLSNLVASLLNSIRSIASLLLLLFLFIVIFALLGMQLFGGRYDFEDTEVRRSNFDNFPQALISVFQVLTGEDWTSMMYNGIMAYGGPSYPGMLVCIYFIILFVCGNYILLNVFLAIAVDNLAEAESLTSAQKAKAEEKKRRKMSKGLPDKSEEEKSTMAKKLEQKPKGEGIPTTAKLKIDEFESNVNEVKDPYPSADFPGDDEEDEPEIPLSPRPRPLAELQLKEKAVPIPEASSFFIFSPTNKIRVLCHRIVNATWFTNFILLFILLSSAALAAEDPIRADSMRNQILKHFDIGFTSVFTVEIVLKMTTYGAFLHKGSFCRNYFNMLDLLVVAVSLISMGLESSAISVVKILRVLRVLRPLRAINRAKGLKHVVQCMFVAISTIGNIVLVTTLLQFMFACIGVQLFKGKFFRCTDLSKMTEEECRGYYYVYKDGDPMQIELRHREWVHSDFHFDNVLSAMMSLFTVSTFEGWPQLLYKAIDSNAEDVGPIYNNRVEMAIFFIIYIILIAFFMMNIFVGFVIVTFQEQGETEYKNCELDKNQRQCVQYALKARPLRCYIPKNPYQYQVWYIVTSSYFEYLMFALIMLNTICLGMQHYNQSEQMNHISDILNVAFTIIFTLEMILKLMAFKARGYFGDPWNVFDFLIVIGSIIDVILSEIDTFLASSGGLYCLGGGCGNVDPDESARISSAFFRLFRVMRLIKLLSRAEGVRTLLWTFIKSFQALPYVALLIVMLFFIYAVIGMQMFGKIALVDGTQINRNNNFQTFPQAVLLLFRCATGEAWQEILLACSYGKLCDPESDYAPGEEYTCGTNFAYYYFISFYMLCAFLVINLFVAVIMDNFDYLTRDWSILGPHHLDEFKAIWAEYDPEAKGRIKHLDVVTLLRRIQPPLGFGKFCPHRVACKRLVGMNMPLNSDGTVTFNATLFALVRTALKIKTEGNFEQANEELRAIIKKIWKRTSMKLLDQVIPPIGDDEVTVGKFYATFLIQEHFRKFMKRQEEYYGYRPKKDIVQIQAGLRTIEEEAAPEICRTVSGDLAAEEELERAMVEAAMEEGIFRRTGGLFGQVDNFLERTNSLPPVMANQRPLQFAEIEMEEMESPVFLEDFPQDPRTNPLARANTNNANANVAYGNSNHSNSHVFSSVHYEREFPEETETPATRGRALGQPCRVLGPHSKPCVEMLKGLLTQRAMPRGQAPPAPCQCPRVESSMPEDRKSSTPGSLHEETPHSRSTRENTSRCSAPATALLIQKALVRGGLGTLAADANFIMATGQALADACQMEPEEVEIMATELLKGREAPEGMASSLGCLNLGSSLGSLDQHQGSQETLIPPRL,5.5376020021010435
+CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1cnc2ccccc2c1,MGAQVSTQKTGAHETRLNASGNSIIHYTNINYYKDAASNSANRQDFTQDPGKFTEPVKDIMIKSLPALNSPTVEECGYSDRARSITLGNSTITTQECANVVVGYGVWPDYLKDSEATAEDQPTQPDVATCRFYTLDSVQWQKTSPGWWWKLPDALSNLGLFGQNMQYHYLGRTGYTVHVQCNASKFHQGCLLVVCVPEAEMGCATLDNTPSSAELLGGDTAKEFADKPVASGSNKLVQRVVYNAGMGVGVGNLTIFPHQWINLRTNNSATIVMPYTNSVPMDNMFRHNNVTLMVIPFVPLDYCPGSTTYVPITVTIAPMCAEYNGLRLAGHQGLPTMNTPGSCQFLTSDDFQSPSAMPQYDVTPEMRIPGEVKNLMEIAEVDSVVPVQNVGEKVNSMEAYQIPVRSNEGSGTQVFGFPLQPGYSSVFSRTLLGEILNYYTHWSGSIKLTFMFCGSAMATGKFLLAYSPPGAGAPTKRVDAMLGTHVIWDVGLQSSCVLCIPWISQTHYRFVASDEYTAGGFITCWYQTNIVVPADAQSSCYIMCFVSACNDFSVRLLKDTPFISQQNFFQGPVEDAITAAIGRVADTVGTGPTNSEAIPALTAAETGHTSQVVPGDTMQTRHVKNYHSRSESTIENFLCRSACVYFTEYKNSGAKRYAEWVLTPRQAAQLRRKLEFFTYVRFDLELTFVITSTQQPSTTQNQDAQILTHQIMYVPPGGPVPDKVDSYVWQTSTNPSVFWTEGNAPPRMSIPFLSIGNAYSNFYDGWSEFSRNGVYGINTLNNMGTLYARHVNAGSTGPIKSTIRIYFKPKHVKAWIPRPPRLCQYEKAKNVNFQPSGVTTTRQSITTMTNTGAFGQQSGAVYVGNYRVVNRHLATSADWQNCVWESYNRDLLVSTTTAHGCDIIARCQCTTGVYFCASKNKHYPISFEGPGLVEVQESEYYPRRYQSHVLLAAGFSEPGDCGGILRCEHGVIGIVTMGGEGVVGFADIRDLLWLEDDAMEQGVKDYVEQLGNAFGSGFTNQICEQVNLLKESLVGQDSILEKSLKALVKIISALVIVVRNHDDLITVTATLALIGCTSSPWRWLKQKVSQYYGIPMAERQNNSWLKKFTEMTNACKGMEWIAVKIQKFIEWLKVKILPEVREKHEFLNRLKQLPLLESQIATIEQSAPSQSDQEQLFSNVQYFAHYCRKYAPLYAAEAKRVFSLEKKMSNYIQFKSKCRIEPVCLLLHGSPGAGKSVATNLIGRSLAEKLNSSVYSLPPDPDHFDGYKQQAVVIMDDLCQNPDGKDVSLFCQMVSSVDFVPPMAALEEKGILFTSPFVLASTNAGSINAPTVSDSRALARRFHFDMNIEVISMYSQNGKINMPMSVKTCDDECCPVNFKKCCPLVCGKAIQFIDRRTQVRYSLDMLVTEMFREYNHRHSVGTTLEALFQGPPVYREIKISVAPETPPPPAIADLLKSVDSEAVREYCKEKGWLVPEINSTLQIEKHVSRAFICLQALTTFVSVAGIIYIIYKLFAGFQGAYTGVPNQKPRVPTLRQAKVQGPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHAKPGPTILMNDQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNEAVLAINTSKFPNMYIPVGQVTEYGFLNLGGTPTKRMLMYNFPTRAGQCGGVLMSTGKVLGIHVGGNGHQGFSAALLKHYFNDEQGEIEFIESSKDAGFPVINTPSKTKLEPSVFHQVFEGNKEPAVLRSGDPRLKANFEEAIFSKYIGNVNTHVDEYMLEAVDHYAGQLATLDISTEPMKLEDAVYGTEGLEALDLTTSAGYPYVALGIKKRDILSKKTKDLTKLKECMDKYGLNLPMVTYVKDELRSIEKVAKGKSRLIEASSLNDSVAMRQTFGNLYKTFHLNPGVVTGSAVGCDPDLFWSKIPVMLDGHLIAFDYSGYDASLSPVWFACLKMLLEKLGYTHKETNYIDYLCNSHHLYRDKHYFVRGGMPSGCSGTSIFNSMINNIIIRTLMLKVYKGIDLDQFRMIAYGDDVIASYPWPIDASLLAEAGKGYGLIMTPADKGECFNEVTWTNATFLKRYFRADEQYPFLVHPVMPMKDIHESIRWTKDPKNTQDHVRSLCLLAWHNGEHEYEEFIRKIRSVPVGRCLTLPAFSTLRRKWLDSF,6.6020599913279625
+C([C@@H]1CCNC(=N1)c1ccccc1)N1CCN(CC1)c1ccccc1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,4.886056647693163
+COc1ccc2nc(NCCC(=O)Oc3ccc(\C=C\C(=O)CC(=O)\C=C\c4ccc(OC(=O)CCNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1,MEVSPLQPVNENMQVNKIKKNEDAKKRLSVERIYQKKTQLEHILLRPDTYIGSVELVTQQMWVYDEDVGINYREVTFVPGLYKIFDEILVNAADNKQRDPKMSCIRVTIDPENNLISIWNNGKGIPVVEHKVEKMYVPALIFGQLLTSSNYDDDEKKVTGGRNGYGAKLCNIFSTKFTVETASREYKKMFKQTWMDNMGRAGEMELKPFNGEDYTCITFQPDLSKFKMQSLDKDIVALMVRRAYDIAGSTKDVKVFLNGNKLPVKGFRSYVDMYLKDKLDETGNSLKVIHEQVNHRWEVCLTMSEKGFQQISFVNSIATSKGGRHVDYVADQIVTKLVDVVKKKNKGGVAVKAHQVKNHMWIFVNALIENPTFDSQTKENMTLQPKSFGSTCQLSEKFIKAAIGCGIVESILNWVKFKAQVQLNKKCSAVKHNRIKGIPKLDDANDAGGRNSTECTLILTEGDSAKTLAVSGLGVVGRDKYGVFPLRGKILNVREASHKQIMENAEINNIIKIVGLQYKKNYEDEDSLKTLRYGKIMIMTDQDQDGSHIKGLLINFIHHNWPSLLRHRFLEEFITPIVKVSKNKQEMAFYSLPEFEEWKSSTPNHKKWKVKYYKGLGTSTSKEAKEYFADMKRHRIQFKYSGPEDDAAISLAFSKKQIDDRKEWLTNFMEDRRQRKLLGLPEDYLYGQTTTYLTYNDFINKELILFSNSDNERSIPSMVDGLKPGQRKVLFTCFKRNDKREVKVAQLAGSVAEMSSYHHGEMSLMMTIINLAQNFVGSNNLNLLQPIGQFGTRLHGGKDSASPRYIFTMLSSLARLLFPPKDDHTLKFLYDDNQRVEPEWYIPIIPMVLINGAEGIGTGWSCKIPNFDVREIVNNIRRLMDGEEPLPMLPSYKNFKGTIEELAPNQYVISGEVAILNSTTIEISELPVRTWTQTYKEQVLEPMLNGTEKTPPLITDYREYHTDTTVKFVVKMTEEKLAEAERVGLHKVFKLQTSLTCNSMVLFDHVGCLKKYDTVLDILRDFFELRLKYYGLRKEWLLGMLGAESAKLNNQARFILEKIDGKIIIENKPKKELIKVLIQRGYDSDPVKAWKEAQQKVPDEEENEESDNEKETEKSDSVTDSGPTFNYLLDMPLWYLTKEKKDELCRLRNEKEQELDTLKRKSPSDLWKEDLATFIEELEAVEAKEKQDEQVGLPGKGGKAKGKKTQMAEVLPSPRGQRVIPRITIEMKAEAEKKNKKKIKNENTEGSPQEDGVELEGLKQRLEKKQKREPGTKTKKQTTLAFKPIKKGKKRNPWSDSESDRSSDESNFDVPPRETEPRRAATKTKFTMDLDSDEDFSDFDEKTDDEDFVPSDASPPKTKTSPKLSNKELKPQKSVVSDLEADDVKGSVPLSSSPPATHFPDETEITNPVPKKNVTVKKTAAKSQSSTSTTGAKKRAAPKGTKRDPALNSGVSQKPDPAKTKNRRKRKPSTSDDSDSNFEKIVSKAVTSKKSKGESDDFHMDFDSAVAPRAKSVRAKKPIKYLEESDEDDLF,4.721246399047171
+NS(=O)(=O)c1cccc(-c2ccn3cncc3c2)c1-c1nn[nH]n1,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,7.835647144215563
+OC(c1ccc(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1)c1c(Cl)cncc1Cl,MAGSGAGVRCSLLRLQETLSAADRCGAALAGHQLIRGLGQECVLSSSPAVLALQTSLVFSRDFGLLVFVRKSLNSIEFRECREEILKFLCIFLEKMGQKIAPYSVEIKNTCTSVYTKDRAAKCKIPALDLLIKLLQTFRSSRLMDEFKIGELFSKFYGELALKKKIPDTVLEKVYELLGLLGEVHPSEMINNAENLFRAFLGELKTQMTSAVREPKLPVLAGCLKGLSSLLCNFTKSMEEDPQTSREIFNFVLKAIRPQIDLKRYAVPSAGLRLFALHASQFSTCLLDNYVSLFEVLLKWCAHTNVELKKAALSALESFLKQVSNMVAKNAEMHKNKLQYFMEQFYGIIRNVDSNNKELSIAIRGYGLFAGPCKVINAKDVDFMYVELIQRCKQMFLTQTDTGDDRVYQMPSFLQSVASVLLYLDTVPEVYTPVLEHLVVMQIDSFPQYSPKMQLVCCRAIVKVFLALAAKGPVLRNCISTVVHQGLIRICSKPVVLPKGPESESEDHRASGEVRTGKWKVPTYKDYVDLFRHLLSSDQMMDSILADEAFFSVNSSSESLNHLLYDEFVKSVLKIVEKLDLTLEIQTVGEQENGDEAPGVWMIPTSDPAANLHPAKPKDFSAFINLVEFCREILPEKQAEFFEPWVYSFSYELILQSTRLPLISGFYKLLSITVRNAKKIKYFEGVSPKSLKHSPEDPEKYSCFALFVKFGKEVAVKMKQYKDELLASCLTFLLSLPHNIIELDVRAYVPALQMAFKLGLSYTPLAEVGLNALEEWSIYIDRHVMQPYYKDILPCLDGYLKTSALSDETKNNWEVSALSRAAQKGFNKVVLKHLKKTKNLSSNEAISLEEIRIRVVQMLGSLGGQINKNLLTVTSSDEMMKSYVAWDREKRLSFAVPFREMKPVIFLDVFLPRVTELALTASDRQTKVAACELLHSMVMFMLGKATQMPEGGQGAPPMYQLYKRTFPVLLRLACDVDQVTRQLYEPLVMQLIHWFTNNKKFESQDTVALLEAILDGIVDPVDSTLRDFCGRCIREFLKWSIKQITPQQQEKSPVNTKSLFKRLYSLALHPNAFKRLGASLAFNNIYREFREEESLVEQFVFEALVIYMESLALAHADEKSLGTIQQCCDAIDHLCRIIEKKHVSLNKAKKRRLPRGFPPSASLCLLDLVKWLLAHCGRPQTECRHKSIELFYKFVPLLPGNRSPNLWLKDVLKEEGVSFLINTFEGGGCGQPSGILAQPTLLYLRGPFSLQATLCWLDLLLAALECYNTFIGERTVGALQVLGTEAQSSLLKAVAFFLESIAMHDIIAAEKCFGTGAAGNRTSPQEGERYNYSKCTVVVRIMEFTTTLLNTSPEGWKLLKKDLCNTHLMRVLVQTLCEPASIGFNIGDVQVMAHLPDVCVNLMKALKMSPYKDILETHLREKITAQSIEELCAVNLYGPDAQVDRSRLAAVVSACKQLHRAGLLHNILPSQSTDLHHSVGTELLSLVYKGIAPGDERQCLPSLDLSCKQLASGLLELAFAFGGLCERLVSLLLNPAVLSTASLGSSQGSVIHFSHGEYFYSLFSETINTELLKNLDLAVLELMQSSVDNTKMVSAVLNGMLDQSFRERANQKHQGLKLATTILQHWKKCDSWWAKDSPLETKMAVLALLAKILQIDSSVSFNTSHGSFPEVFTTYISLLADTKLDLHLKGQAVTLLPFFTSLTGGSLEELRRVLEQLIVAHFPMQSREFPPGTPRFNNYVDCMKKFLDALELSQSPMLLELMTEVLCREQQHVMEELFQSSFRRIARRGSCVTQVGLLESVYEMFRKDDPRLSFTRQSFVDRSLLTLLWHCSLDALREFFSTIVVDAIDVLKSRFTKLNESTFDTQITKKMGYYKILDVMYSRLPKDDVHAKESKINQVFHGSCITEGNELTKTLIKLCYDAFTENMAGENQLLERRRLYHCAAYNCAISVICCVFNELKFYQGFLFSEKPEKNLLIFENLIDLKRRYNFPVEVEVPMERKKKYIEIRKEAREAANGDSDGPSYMSSLSYLADSTLSEEMSQFDFSTGVQSYSYSSQDPRPATGRFRRREQRDPTVHDDVLELEMDELNRHECMAPLTALVKHMHRSLGPPQGEEDSVPRDLPSWMKFLHGKLGNPIVPLNIRLFLAKLVINTEEVFRPYAKHWLSPLLQLAASENNGGEGIHYMVVEIVATILSWTGLATPTGVPKDEVLANRLLNFLMKHVFHPKRAVFRHNLEIIKTLVECWKDCLSIPYRLIFEKFSGKDPNSKDNSVGIQLLGIVMANDLPPYDPQCGIQSSEYFQALVNNMSFVRYKEVYAAAAEVLGLILRYVMERKNILEESLCELVAKQLKQHQNTMEDKFIVCLNKVTKSFPPLADRFMNAVFFLLPKFHGVLKTLCLEVVLCRVEGMTELYFQLKSKDFVQVMRHRDDERQKVCLDIIYKMMPKLKPVELRELLNPVVEFVSHPSTTCREQMYNILMWIHDNYRDPESETDNDSQEIFKLAKDVLIQGLIDENPGLQLIIRNFWSHETRLPSNTLDRLLALNSLYSPKIEVHFLSLATNFLLEMTSMSPDYPNPMFEHPLSECEFQEYTIDSDWRFRSTVLTPMFVETQASQGTLQTRTQEGSLSARWPVAGQIRATQQQHDFTLTQTADGRSSFDWLTGSSTDPLVDHTSPSSDSLLFAHKRSERLQRAPLKSVGPDFGKKRLGLPGDEVDNKVKGAAGRTDLLRLRRRFMRDQEKLSLMYARKGVAEQKREKEIKSELKMKQDAQVVLYRSYRHGDLPDIQIKHSSLITPLQAVAQRDPIIAKQLFSSLFSGILKEMDKFKTLSEKNNITQKLLQDFNRFLNTTFSFFPPFVSCIQDISCQHAALLSLDPAAVSAGCLASLQQPVGIRLLEEALLRLLPAELPAKRVRGKARLPPDVLRWVELAKLYRSIGEYDVLRGIFTSEIGTKQITQSALLAEARSDYSEAAKQYDEALNKQDWVDGEPTEAEKDFWELASLDCYNHLAEWKSLEYCSTASIDSENPPDLNKIWSEPFYQETYLPYMIRSKLKLLLQGEADQSLLTFIDKAMHGELQKAILELHYSQELSLLYLLQDDVDRAKYYIQNGIQSFMQNYSSIDVLLHQSRLTKLQSVQALTEIQEFISFISKQGNLSSQVPLKRLLNTWTNRYPDAKMDPMNIWDDIITNRCFFLSKIEEKLTPLPEDNSMNVDQDGDPSDRMEVQEQEEDISSLIRSCKFSMKMKMIDSARKQNNFSLAMKLLKELHKESKTRDDWLVSWVQSYCRLSHCRSRSQGCSEQVLTVLKTVSLLDENNVSSYLSKNILAFRDQNILLGTTYRIIANALSSEPACLAEIEEDKARRILELSGSSSEDSEKVIAGLYQRAFQHLSEAVQAAEEEAQPPSWSCGPAAGVIDAYMTLADFCDQQLRKEEENASVIDSAELQAYPALVVEKMLKALKLNSNEARLKFPRLLQIIERYPEETLSLMTKEISSVPCWQFISWISHMVALLDKDQAVAVQHSVEEITDNYPQAIVYPFIISSESYSFKDTSTGHKNKEFVARIKSKLDQGGVIQDFINALDQLSNPELLFKDWSNDVRAELAKTPVNKKNIEKMYERMYAALGDPKAPGLGAFRRKFIQTFGKEFDKHFGKGGSKLLRMKLSDFNDITNMLLLKMNKDSKPPGNLKECSPWMSDFKVEFLRNELEIPGQYDGRGKPLPEYHVRIAGFDERVTVMASLRRPKRIIIRGHDEREHPFLVKGGEDLRQDQRVEQLFQVMNGILAQDSACSQRALQLRTYSVVPMTSRLGLIEWLENTVTLKDLLLNTMSQEEKAAYLSDPRAPPCEYKDWLTKMSGKHDVGAYMLMYKGANRTETVTSFRKRESKVPADLLKRAFVRMSTSPEAFLALRSHFASSHALICISHWILGIGDRHLNNFMVAMETGGVIGIDFGHAFGSATQFLPVPELMPFRLTRQFINLMLPMKETGLMYSIMVHALRAFRSDPGLLTNTMDVFVKEPSFDWKNFEQKMLKKGGSWIQEINVAEKNWYPRQKICYAKRKLAGANPAVITCDELLLGHEKAPAFRDYVAVARGSKDHNIRAQEPESGLSEETQVKCLMDQATDPNILGRTWEGWEPWM,8.301029995663981
+Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1,MKIPNIGNVMNKFEILGVVGEGAYGVVLKCRHKETHEIVAIKKFKDSEENEEVKETTLRELKMLRTLKQENIVELKEAFRRRGKLYLVFEYVEKNMLELLEEMPNGVPPEKVKSYIYQLIKAIHWCHKNDIVHRDIKPENLLISHNDVLKLCDFGFARNLSEGNNANYTEYVATRWYRSPELLLGAPYGKSVDMWSVGCILGELSDGQPLFPGESEIDQLFTIQKVLGPLPSEQMKLFYSNPRFHGLRFPAVNHPQSLERRYLGILNSVLLDLMKNLLKLDPADRYLTEQCLNHPTFQTQRLLDRSPSRSAKRKPYHVESSTLSNRNQAGKSTALQSHHRSNSKDIQNLSVGLPRADEGLPANESFLNGNLAGASLSPLHTKTYQASSQPGSTSKDLTNNNIPHLLSPKEAKSKTEFDFNIDPKPSEGPGTKYLKSNSRSQQNRHSFMESSQSKAGTLQPNEKQSRHSYIDTIPQSSRSPSYRTKAKSHGALSDSKSVSNLSEARAQIAEPSTSRYFPSSCLDLNSPTSPTPTRHSDTRTLLSPSGRNNRNEGTLDSRRTTTRHSKTMEELKLPEHMDSSHSHSLSAPHESFSYGLGYTSPFSSQQRPHRHSMYVTRDKVRAKGLDGSLSIGQGMAARANSLQLLSPQPGEQLPPEMTVARSSVKETSREGTSSFHTRQKSEGGVYHDPHSDDGTAPKENRHLYNDPVPRRVGSFYRVPSPRPDNSFHENNVSTRVSSLPSESSSGTNHSKRQPAFDPWKSPENISHSEQLKEKEKQGFFRSMKKKKKKSQTVPNSDSPDLLTLQKSIHSASTPSSRPKEWRPEKISDLQTQSQPLKSLRKLLHLSSASNHPASSDPRFQPLTAQQTKNSFSEIRIHPLSQASGGSSNIRQEPAPKGRPALQLPDGGCDGRRQRHHSGPQDRRFMLRTTEQQGEYFCCGDPKKPHTPCVPNRALHRPISSPAPYPVLQVRGTSMCPTLQVRGTDAFSCPTQQSGFSFFVRHVMREALIHRAQVNQAALLTYHENAALTGK,6.698970004336019
+COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)CC(N)=O,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,7.698970004336019
+OC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C1CCCCC1,MAKPLTDQEKRRQISIRGIVGVENVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDFNLRDFNVGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAGTVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSDLKISLSNESNKVNGN,7.187086643357144
+CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCN(CC1)C(=O)C1CCN(CC1)C(N)=N,MGSDRARKGGGGPKDFGAGLKYNSRHEKVNGLEEGVEFLPVNNVKKVEKHGPGRWVVLAAVLIGLLLVLLGIGFLVWHLQYRDVRVQKVFNGYMRITNENFVDAYENSNSTEFVSLASKVKDALKLLYSGVPFLGPYHKESAVTAFSEGSVIAYYWSEFSIPQHLVEEAERVMAEERVVMLPPRARSLKSFVVTSVVAFPTDSKTVQRTQDNSCSFGLHARGVELMRFTTPGFPDSPYPAHARCQWALRGDADSVLSLTFRSFDLASCDERGSDLVTVYNTLSPMEPHALVQLCGTYPPSYNLTFHSSQNVLLITLITNTERRHPGFEATFFQLPRMSSCGGRLRKAQGTFNSPYYPGHYPPNIDCTWNIEVPNNQHVKVRFKFFYLLEPGVPAGTCPKDYVEINGEKYCGERSQFVVTSNSNKITVRFHSDQSYTDTGFLAEYLSYDSSDPCPGQFTCRTGRCIRKELRCDGWADCTDHSDELNCSCDAGHQFTCKNKFCKPLFWVCDSVNDCGDNSDEQGCSCPAQTFRCSNGKCLSKSQQCNGKDDCGDGSDEASCPKVNVVTCTKHTYRCLNGLCLSKGNPECDGKEDCSDGSDEKDCDCGLRSFTRQARVVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV,7.301029995663981
+[Zn++].c1cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([n-]1)c2-c1ccccc1,MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL,5.268411234813261
+CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,6.721246399047171
+COCCOc1cc2ncnc(Nc3cccc(OC)c3)c2c2OCCOc12,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,6.795880017344075
+CC(=O)Nc1nnc(s1)S(N)(=O)=O,MLGRNTWKTSAFSFLVEQMWAPLWSRSMRPGRWCSQRSCAWQTSNNTLHPLWTVPVSVPGGTRQSPINIQWRDSVYDPQLKPLRVSYEAASCLYIWNTGYLFQVEFDDATEASGISGGPLENHYRLKQFHFHWGAVNEGGSEHTVDGHAYPAELHLVHWNSVKYQNYKEAVVGENGLAVIGVFLKLGAHHQTLQRLVDILPEIKHKDARAAMRPFDPSTLLPTCWDYWTYAGSLTTPPLTESVTWIIQKEPVEVAPSQLSAFRTLLFSALGEEEKMMVNNYRPLQPLMNRKVWASFQATNEGTRS,7.200659450546418
+C[C@H](NC(=O)C(C)(C)NCCCN(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.525492360883024
+Cc1cccc(c1)C(=O)Nc1cccn2c1nc(cc2=O)N1CCOCC1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,6.327902142064283
+CC(C)c1ccc(cc1)-c1nnc(o1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,6.445389714773836
+Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)ccc1CCC(O)=O,MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSSPPSLLDQLQMGCDGASCGSLNMECRVCGDKASGFHYGVHACEGCKGFFRRTIRMKLEYEKCERSCKIQKKNRNKCQYCRFQKCLALGMSHNAIRFGRMPEAEKRKLVAGLTANEGSQYNPQVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY,8.522878745280337
+CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)C(=O)NC2CCN(C)CC2)n1,MEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIREISLLKELRHPNIVSLQDVLMQDSRLYLIFEFLSMDLKKYLDSIPPGQYMDSSLVKSYLYQILQGIVFCHSRRVLHRDLKPQNLLIDDKGTIKLADFGLARAFGIPIRVYTHEVVTLWYRSPEVLLGSARYSTPVDIWSIGTIFAELATKKPLFHGDSEIDQLFRIFRALGTPNNEVWPEVESLQDYKNTFPKWKPGSLASHVKNLDENGLDLLSKMLIYDPAKRISGKMALNHPYFNDLDNQIKKM,6.7447274948966935
+COc1cc(CN2CCc3ccccc3C2)ccc1O,MMPFCHNIINISCVKNNWSNDVRASLYSLMVLIILTTLVGNLIVIVSISHFKQLHTPTNWLIHSMATVDFLLGCLVMPYSMVRSAEHCWYFGEVFCKIHTSTDIMLSSASIFHLSFISIDRYYAVCDPLRYKAKMNILVICVMIFISWSVPAVFAFGMIFLELNFKGAEEIYYKHVHCRGGCSVFFSKISGVLTFMTSFYIPGSIMLCVYYRIYLIAKEQARLISDANQKLQIGLEMKNGISQSKERKAVKTLGIVMGVFLICWCPFFICTVMDPFLHYIIPPTLNDVLIWFGYLNSTFNPMVYAFFYPWFRKALKMMLFGKIFQKDSSRCKLFLELSS,4.922632094715843
+CCCCCCN(CCCCCC)C(=S)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1,MAPWPHKNGSLAFWSDAPTLDPSAANTSGLPGVPWAAALAGALLALATVGGNLLVITAIARTPRLQTITNVFVTSLATADLVVGLLVMPPGATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGTLVTKRRARAAVVLVWIVSATVSFAPIMSQWWRVGADAEAQECHSNPRCCSFASNMPYALLSSSVSFYLPLLVMLFVYARVFVVAKRQRRLLRRELGRFPPEESPRSPSRSPSPATVGTPTASDGVPSCGRRPARLLPLGEHRALRTLGLIMGIFSLCWLPFFLANVLRALVGPSLVPSGVFIALNWLGYANSAFNPLIYCRSPDFRDAFRRLLCSYGGRGPEEPRVVTFPASPVASRQNSPLNRFDGYEGERPFPT,6.0
+Cl.CS(=O)(=O)N1CCC[C@@H]1C#CCN1CCCC1,MNFTPVNGSSANQSVRLVTAAHNHLETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLGCADLIIGAFSMNLYTLYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKPSIKKPPPGGASREELRNGKLEEAPPPALPPPPRPVPDKDTSNESSSGSATQNTKERPPTELSTAEATTPALPAPTLQPRTLNPASKWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPERVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR,4.872895201635192
+FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F,MAASRRSQHHHHHHQQQLQPAPGASAPPPPPPPPLSPGLAPGTTPASPTASGLAPFASPRHGLALPEGDGSRDPPDRPRSPDPVDGTSCCSTTSTICTVAAAPVVPAVSTSSAAGVAPNPAGSGSNNSPSSSSSPTSSSSSSPSSPGSSLAESPEAAGVSSTAPLGPGAAGPGTGVPAVSGALRELLEACRNGDVSRVKRLVDAANVNAKDMAGRKSSPLHFAAGFGRKDVVEHLLQMGANVHARDDGGLIPLHNACSFGHAEVVSLLLCQGADPNARDNWNYTPLHEAAIKGKIDVCIVLLQHGADPNIRNTDGKSALDLADPSAKAVLTGEYKKDELLEAARSGNEEKLMALLTPLNVNCHASDGRKSTPLHLAAGYNRVRIVQLLLQHGADVHAKDKGGLVPLHNACSYGHYEVTELLLKHGACVNAMDLWQFTPLHEAASKNRVEVCSLLLSHGADPTLVNCHGKSAVDMAPTPELRERLTYEFKGHSLLQAAREADLAKVKKTLALEIINFKQPQSHETALHCAVASLHPKRKQVTELLLRKGANVNEKNKDFMTPLHVAAERAHNDVMEVLHKHGAKMNALDTLGQTALHRAALAGHLQTCRLLLSYGSDPSIISLQGFTAAQMGNEAVQQILSESTPIRTSDVDYRLLEASKAGDLETVKQLCSSQNVNCRDLEGRHSTPLHFAAGYNRVSVVEYLLHHGADVHAKDKGGLVPLHNACSYGHYEVAELLVRHGASVNVADLWKFTPLHEAAAKGKYEICKLLLKHGADPTKKNRDGNTPLDLVKEGDTDIQDLLRGDAALLDAAKKGCLARVQKLCTPENINCRDTQGRNSTPLHLAAGYNNLEVAEYLLEHGADVNAQDKGGLIPLHNAASYGHVDIAALLIKYNTCVNATDKWAFTPLHEAAQKGRTQLCALLLAHGADPTMKNQEGQTPLDLATADDIRALLIDAMPPEALPTCFKPQATVVSASLISPASTPSCLSAASSIDNLTGPLAELAVGGASNAGDGAAGTERKEGEVAGLDMNISQFLKSLGLEHLRDIFETEQITLDVLADMGHEELKEIGINAYGHRHKLIKGVERLLGGQQGTNPYLTFHCVNQGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEAPSQTATAAEQKT,7.568636235841012
+Cc1nc2cccc(c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1)C(F)(F)F,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,4.568636235841012
+C[C@@H](Nc1nc2n(ncc2c(=O)n1Cc1ccccc1)C(C)(C)C)c1ccc(Cl)cc1,MESPTKEIEEFESNSLKYLQPEQIEKIWLRLRGLRKYKKTSQRLRSLVKQLERGEASVVDLKKNLEYAATVLESVYIDETRRLLDTEDELSDIQSDAVPSEVRDWLASTFTRQMGMMLRRSDEKPRFKSIVHAVQAGIFVERMYRRTSNMVGLSYPPAVIEALKDVDKWSFDVFSLNEASGDHALKFIFYELLTRYDLISRFKIPISALVSFVEALEVGYSKHKNPYHNLMHAADVTQTVHYLLYKTGVANWLTELEIFAIIFSAAIHDYEHTGTTNNFHIQTRSDPAILYNDRSVLENHHLSAAYRLLQDDEEMNILINLSKDDWREFRTLVIEMVMATDMSCHFQQIKAMKTALQQPEAIEKPKALSLMLHTADISHPAKAWDLHHRWTMSLLEEFFRQGDREAELGLPFSPLCDRKSTMVAQSQVGFIDFIVEPTFTVLTDMTEKIVSPLIDETSQTGGTGQRRSSLNSISSSDAKRSGVKTSGSEGSAPINNSVISVDYKSFKATWTEVVHINRERWRAKVPKEEKAKKEAEEKARLAAEEQQKEMEAKSQAEEGASGKAEKKTSGETKNQVNGTRANKSDNPRGKNSKAEKSSGEQQQNGDFKDGKNKTDKKDHSNIGNDSKKTDGTKQRSHGSPAPSTSSTCRLTLPVIKPPLRHFKRPAYASSSYAPSVSKKTDEHPARYKMLDQRIKMKKIQNISHNWNRK,8.823908740944319
+CCCN(C(=O)CC(O)=O)C1=C(C)CC(N([C@@H](C)c2ccc(OC)cc2)C1=O)c1ccc(cc1)C(N)=N,MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET,3.0
+CC(N1CCC(CC1)n1c2cccc(Cl)c2[nH]c1=O)c1ccc(Br)cc1F,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,8.397940008672037
+Cn1ncc2cccc(-n3nc(COC(C)(C)C(O)=O)cc3-c3cccc(OC4CC4)c3)c12,MGGAVVDEGPTGVKAPDGGWGWAVLFGCFVITGFSYAFPKAVSVFFKELIQEFGIGYSDTAWISSILLAMLYGTGPLCSVCVNRFGCRPVMLVGGLFASLGMVAASFCRSIIQVYLTTGVITGLGLALNFQPSLIMLNRYFSKRRPMANGLAAAGSPVFLCALSPLGQLLQDRYGWRGGFLILGGLLLNCCVCAALMRPLVVTAQPGSGPPRPSRRLLDLSVFRDRGFVLYAVAASVMVLGLFVPPVFVVSYAKDLGVPDTKAAFLLTILGFIDIFARPAAGFVAGLGKVRPYSVYLFSFSMFFNGLADLAGSTAGDYGGLVVFCIFFGISYGMVGALQFEVLMAIVGTHKFSSAIGLVLLMEAVAVLVGPPSGGKLLDATHVYMYVFILAGAEVLTSSLILLLGNFFCIRKKPKEPQPEVAAAEEEKLHKPPADSGVDLREVEHFLKAEPEKNGEVVHTPETSV,7.769551078621726
+CCc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C,MYGNYSHFMKFPTGFGGSPGHTGSTSMSPSVALPTGKPMDSHPSYTDTPVSAPRTLSAVGTPLNALGSPYRVITSAMGPPSGALAAPPGINLVAPPSSQLNVVNSVSSSEDIKPLPGLPGIGNMNYPSTSPGSLVKHICAICGDRSSGKHYGVYSCEGCKGFFKRTIRKDLIYTCRDNKDCLIDKRQRNRCQYCRYQKCLVMGMKREAVQEERQRSRERAESEAECASSSHEDMPVERILEAELAVEPKTESYGDMNVENSTNDPVTNICHAADKQLFTLVEWAKRIPHFSDLTLEDQVILLRAGWNELLIASFSHRSVSVQDGILLATGLHVHRSSAHSAGVGSIFDRVLTELVSKMKDMQMDKSELGCLRAIVLFNPDAKGLSNPSEVETLREKVYATLEAYTKQKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDSFLMEMLETPLQIT,6.866461091629782
+CC(C)(CC(=O)N1CCN(CC1)c1ccc(Cl)cc1)CC1=Nc2ccccc2S(=O)(=O)N1,MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS,5.003181978120485
+CC1(C)CN(CCO1)c1ncc(cn1)-c1nc2ccncc2n1-c1ccc(F)cc1,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,5.0
+COc1cc2c(Nc3cc(ccc3Br)C(F)(F)F)ncnc2cc1O[C@@H]1CO[C@H]2[C@H](F)CO[C@@H]12,MELRVLLCWASLAAALEETLLNTKLETADLKWVTFPQVDGQWEELSGLDEEQHSVRTYEVCDVQRAPGQAHWLRTGWVPRRGAVHVYATLRFTMLECLSLPRAGRSCKETFTVFYYESDADTATALTPAWMENPYIKVDTVAAEHLTRKRPGAEATGKVNVKTLRLGPLSKAGFYLAFQDQGACMALLSLHLFYKKCAQLTVNLTRFPETVPRELVVPVAGSCVVDAVPAPGPSPSLYCREDGQWAEQPVTGCSCAPGFEAAEGNTKCRACAQGTFKPLSGEGSCQPCPANSHSNTIGSAVCQCRVGYFRARTDPRGAPCTTPPSAPRSVVSRLNGSSLHLEWSAPLESGGREDLTYALRCRECRPGGSCAPCGGDLTFDPGPRDLVEPWVVVRGLRPDFTYTFEVTALNGVSSLATGPVPFEPVNVTTDREVPPAVSDIRVTRSSPSSLSLAWAVPRAPSGAVLDYEVKYHEKGAEGPSSVRFLKTSENRAELRGLKRGASYLVQVRARSEAGYGPFGQEHHSQTQLDESEGWREQLALIAGTAVVGVVLVLVVIVVAVLCLRKQSNGREAEYSDKHGQYLIGHGTKVYIDPFTYEDPNEAVREFAKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFGLSRFLEENSSDPTYTSSLGGKIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRNPASLKIVARENGGASHPLLDQRQPHYSAFGSVGEWLRAIKMGRYEESFAAAGFGSFELVSQISAEDLLRIGVTLAGHQKKILASVQHMKSQAKPGTPGGTGGPAPQY,6.279840696594043
+COC[C@@H](F)CN(CCCCc1ccc2CCCNc2n1)CC[C@H](Nc1ncnc2ccccc12)C(O)=O,MGIELLCLFFLFLGRNDHVQGGCALGGAETCEDCLLIGPQCAWCAQENFTHPSGVGERCDTPANLLAKGCQLNFIENPVSQVEILKNKPLSVGRQKNSSDIVQIAPQSLILKLRPGGAQTLQVHVRQTEDYPVDLYYLMDLSASMDDDLNTIKELGSRLSKEMSKLTSNFRLGFGSFVEKPVSPFVKTTPEEIANPCSSIPYFCLPTFGFKHILPLTNDAERFNEIVKNQKISANIDTPEGGFDAIMQAAVCKEKIGWRNDSLHLLVFVSDADSHFGMDSKLAGIVIPNDGLCHLDSKNEYSMSTVLEYPTIGQLIDKLVQNNVLLIFAVTQEQVHLYENYAKLIPGATVGLLQKDSGNILQLIISAYEELRSEVELEVLGDTEGLNLSFTAICNNGTLFQHQKKCSHMKVGDTASFSVTVNIPHCERRSRHIIIKPVGLGDALELLVSPECNCDCQKEVEVNSSKCHHGNGSFQCGVCACHPGHMGPRCECGEDMLSTDSCKEAPDHPSCSGRGDCYCGQCICHLSPYGNIYGPYCQCDNFSCVRHKGLLCGGNGDCDCGECVCRSGWTGEYCNCTTSTDSCVSEDGVLCSGRGDCVCGKCVCTNPGASGPTCERCPTCGDPCNSKRSCIECHLSAAGQAREECVDKCKLAGATISEEEDFSKDGSVSCSLQGENECLITFLITTDNEGKTIIHSINEKDCPKPPNIPMIMLGVSLAILLIGVVLLCIWKLLVSFHDRKEVAKFEAERSKAKWQTGTNPLYRGSTSTFKNVTYKHREKQKVDLSTDC,7.301029995663981
+CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc12,MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNSKENLLAGPSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKQGVRGAVSTLLQAPELPTKTRTSRRAAEHRDTTDVPEMPHSKGQGESDPLDHEPAVSPLLPRKERGPPEGGLNEDERLLPKDKKTNLFSALIKKKKKTAPTPPKRSSSFREMDGQPERRGAGEEEGRDISNGALAFTPLDTADPAKSPKPSNGAGVPNGALRESGGSGFRSPHLWKKSSTLTSSRLATGEEEGGGSSSKRFLRSCSASCVPHGAKDTEWRSVTLPRDLQSTGRQFDSSTFGGHKSEKPALPRKRAGENRSDQVTRGTVTPPPRLVKKNEEAADEVFKDIMESSPGSSPPNLTPKPLRRQVTVAPASGLPHKEEAGKGSALGTPAAAEPVTPTSKAGSGAPGGTSKGPAEESRVRRHKHSSESPGRDKGKLSRLKPAPPPPPAASAGKAGGKPSQSPSQEAAGEAVLGAKTKATSLVDAVNSDAAKPSQPGEGLKKPVLPATPKPQSAKPSGTPISPAPVPSTLPSASSALAGDQPSSTAFIPLISTRVSLRKTRQPPERIASGAITKGVVLDSTEALCLAISRNSEQMASHSAVLEAGKNLYTFCVSYVDSIQQMRNKFAFREAINKLENNLRELQICPATAGSGPAATQDFSKLLSSVKEISDIVQR,5.769551078621726
+CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12,MEAPEEPAPVRGGPEATLEVRGSRCLRLSAFREELRALLVLAGPAFLVQLMVFLISFISSVFCGHLGKLELDAVTLAIAVINVTGVSVGFGLSSACDTLISQTYGSQNLKHVGVILQRSALVLLLCCFPCWALFLNTQHILLLFRQDPDVSRLTQTYVTIFIPALPATFLYMLQVKYLLNQGIVLPQIVTGVAANLVNALANYLFLHQLHLGVIGSALANLISQYTLALLLFLYILGKKLHQATWGGWSLECLQDWASFLRLAIPSMLMLCMEWWAYEVGSFLSGILGMVELGAQSIVYELAIIVYMVPAGFSVAASVRVGNALGAGDMEQARKSSTVSLLITVLFAVAFSVLLLSCKDHVGYIFTTDRDIINLVAQVVPIYAVSHLFEALACTSGGVLRGSGNQKVGAIVNTIGYYVVGLPIGIALMFATTLGVMGLWSGIIICTVFQAVCFLGFIIQLNWKKACQQAQVHANLKVNNVPRSGNSALPQDPLHPGCPENLEGILTNDVGKTGEPQSDQQMRQEEPLPEHPQDGAKLSRKQLVLRRGLLLLGVFLILLVGILVRFYVRIQ,5.769551078621726
+C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O,MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPINGMGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVPAHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT,9.397940008672037
+CC(C)n1nnc(n1)-c1o[nH]c(=O)c1CC(N)C(O)=O,MKIISPVLSNLVFSRSIKVLLCLLWIGYSQGTTHVLRFGGIFEYVESGPMGAEELAFRFAVNTINRNRTLLPNTTLTYDTQKINLYDSFEASKKACDQLSLGVAAIFGPSHSSSANAVQSICNALGVPHIQTRWKHQVSDNKDSFYVSLYPDFSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRLQELIKAPSRYNLRLKIRQLPADTKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRILNTENTQVSSIIEKWSMERLQAPPKPDSGLLDGFMTTDAALMYDAVHVVSVAVQQFPQMTVSSLQCNRHKPWRFGTRFMSLIKEAHWEGLTGRITFNKTNGLRTDFDLDVISLKEEGLEKIGTWDPASGLNMTESQKGKPANITDSLSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKPNGTNPGVFSFLNPLSPDIWMYILLAYLGVSCVLFVIARFSPYEWYNPHPCNPDSDVVENNFTLLNSFWFGVGALMQQGSELMPKALSTRIVGGIWWFFTLIIISSYTANLAAFLTVERMESPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPEEESKEASALGVQNIGGIFIVLAAGLVLSVFVAVGEFLYKSKKNAQLEKRSFCSAMVEELRMSLKCQRRLKHKPQAPVIVKTEEVINMHTFNDRRLPGKETMA,7.0
+Cn1cc(cn1)-c1cc(-c2ccc(nc2)N2CCC3(CN(Cc4ccccc4)C3)C2)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.920818753952375
+C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,5.85078088734462
+OC(=O)c1ccc(cc1)-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1SC1CCCC1,MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK,8.301029995663981
+CCC(=O)c1cnc2c(OCCOC)cccc2c1Nc1ccc(F)cc1C,MAALQEKKSCSQRMEEFQRYCWNPDTGQMLGRTLSRWVWISLYYVAFYVVMSGIFALCIYVLMRTIDPYTPDYQDQLKSPGVTLRPDVYGEKGLDISYNVSDSTTWAGLAHTLHRFLAGYSPAAQEGSINCTSEKYFFQESFLAPNHTKFSCKFTADMLQNCSGRPDPTFGFAEGKPCFIIKMNRIVKFLPGNSTAPRVDCAFLDQPRDGPPLQVEYFPANGTYSLHYFPYYGKKAQPHYSNPLVAAKLLNVPRNRDVVIVCKILAEHVSFDNPHDPYEGKVEFKLKIQK,5.698970004336019
+CCC(C)Nc1nc2ccccc2c(=O)o1,MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH,7.366531544420414
+On1cc(C2CCNCC2)c(n1)-c1ccc(cc1)-c1ccccc1,MRKSPGLSDCLWAWILLLSTLTGRSYGQPSLQDELKDNTTVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDMEYTIDVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVAHNMTMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGSYAYTRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGEYVVMTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGYAWDGKSVVPEKPKKVKDPLIKKNNTYAPTATSYTPNLARGDPGLATIAKSATIEPKEVKPETKPPEPKKTFNSVSKIDRLSRIAFPLLFGIFNLVYWATYLNREPQLKAPTPHQ,5.853871964321762
+Nc1ccccc1NC(=O)\C=C\c1sc(nc1-c1ccc(Cl)cc1)N1CCOCC1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,4.0
+Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,5.7667499904589
+Cc1cc(OCC(=O)Nc2nnc[nH]2)ccc1Cl,MQGDWVLLLLLGLRIHLSFGVIPVEEENPVFWNQKAKEALDVAKKLQPIQTSAKNLILFLGDGMGVPTVTATRILKGQLGGHLGPETPLAMDHFPFTALSKTYNVDRQVPDSAGTATAYLCGVKANYKTIGVSAAARFNQCNSTFGNEVFSVMHRAKKAGKSVGVVTTTRVQHASPAGTYAHTVNRDWYSDADMPSSALQEGCKDIATQLISNMDIDVILGGGRKFMFPKGTPDPEYPGDSDQSGVRLDSRNLVEEWLAKYQGTRYVWNREQLMQASQDPAVTRLMGLFEPTEMKYDVNRNASADPSLAEMTEVAVRLLSRNPQGFYLFVEGGRIDQGHHAGTAYLALTEAVMFDSAIEKASQLTNEKDTLTLITADHSHVFAFGGYTLRGTSIFGLAPLNAQDGKSYTSILYGNGPGYVLNSGNRPNVTDAESGDVNYKQQAAVPLSSETHGGEDVAIFARGPQAHLVHGVQEQNYIAHVMAFAGCLEPYTDCGLAPPADENRPTTPVQNSAITMNNVLLSLQLLVSMLLLVGTALVVS,4.0
+CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,8.3767507096021
+FC1(F)CN(C(=O)CC#N)C11CCN(C1)c1ncnc2[nH]ccc12,MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKASGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGLRKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQRPGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIMDLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVDISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFCKEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNPLGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPKEKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCRHEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQEFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGADGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFSGVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSLISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS,7.958607314841775
+Cc1ccc(cc1-c1ccc2cn[nH]c2c1)C(=O)Nc1cccc(c1)C(C)(C)C#N,MILIPRMLLVLFLLLPILSSAKAQVNPAICRYPLGMSGGQIPDEDITASSQWSESTAAKYGRLDSEEGDGAWCPEIPVEPDDLKEFLQIDLHTLHFITLVGTQGRHAGGHGIEFAPMYKINYSRDGTRWISWRNRHGKQVLDGNSNPYDIFLKDLEPPIVARFVRFIPVTDHSMNVCMRVELYGCVWLDGLVSYNAPAGQQFVLPGGSIIYLNDSVYDGAVGYSMTEGLGQLTDGVSGLDDFTQTHEYHVWPGYDYVGWRNESATNGYIEIMFEFDRIRNFTTMKVHCNNMFAKGVKIFKEVQCYFRSEASEWEPNAISFPLVLDDVNPSARFVTVPLHHRMASAIKCQYHFADTWMMFSEITFQSDAAMYNNSEALPTSPMAPTTYDPMLKVDDSNTRILIGCLVAIIFILLAIIVIILWRQFWQKMLEKASRRMLDDEMTVSLSLPSDSSMFNNNRSSSPSEQGSNSTYDRIFPLRPDYQEPSRLIRKLPEFAPGEEESGCSGVVKPVQPSGPEGVPHYAEADIVNLQGVTGGNTYSVPAVTMDLLSGKDVAVEEFPRKLLTFKEKLGEGQFGEVHLCEVEGMEKFKDKDFALDVSANQPVLVAVKMLRADANKNARNDFLKEIKIMSRLKDPNIIHLLAVCITDDPLCMITEYMENGDLNQFLSRHEPPNSSSSDVRTVSYTNLKFMATQIASGMKYLSSLNFVHRDLATRNCLVGKNYTIKIADFGMSRNLYSGDYYRIQGRAVLPIRWMSWESILLGKFTTASDVWAFGVTLWETFTFCQEQPYSQLSDEQVIENTGEFFRDQGRQTYLPQPAICPDSVYKLMLSCWRRDTKNRPSFQEIHLLLLQQGDE,8.568636235841012
+Fc1cnc(Nc2ccccc2)nc1NC1CCN(CC1)C(=O)C=C,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,6.0
+NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1,MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK,7.167491087293763
+COc1ccccc1N1CCN(CCCOc2ccc(cc2OCc2ccccc2)C(=O)Nc2ccccc2OCCCC(O)=O)CC1,MVPLMELDELCLLDMLVYLEGFMAFVSIVGLRSVGSPYGRYSPQWPGIRVPARPAWFIQELPSMAWPLYEYIRPAAARLGNLPNRVLLAMFLIHYVQRTLVFPVLIRGGKPTLLVTFVLAFLFCTFNGYVQSRYLSQFAVYAEDWVTHPCFLTGFALWLVGMVINIHSDHILRNLRKPGETGYKIPRGGLFEYVSAANYFGELVEWCGFALASWSLQGVVFALFTLSTLLTRAKQHHQWYHEKFEDYPKSRKILIPFVL,5.455931955649724
+Cc1cccc(CN2C3N(CCC3(Cc3cccc(C)c3)c3ccccc23)C(=O)c2ccccc2C)c1,MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL,7.267606240177031
+CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1,MKTKLNIYNMQFLLFVFLVWDPARLVLANIQEDEAKNNITIFTRILDRLLDGYDNRLRPGLGDSITEVFTNIYVTSFGPVSDTDMEYTIDVFFRQKWKDERLKFKGPMNILRLNNLMASKIWTPDTFFHNGKKSVAHNMTMPNKLLRIQDDGTLLYTMRLTVQAECPMHLEDFPMDAHSCPLKFGSYAYTTSEVTYIWTYNASDSVQVAPDGSRLNQYDLLGQSIGKETIKSSTGEYTVMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGWAWDGKSVVNDKKKEKASVMIQNNAYAVAVANYAPNLSKDPVLSTISKSATTPEPNKKPENKPAEAKKTFNSVSKIDRMSRIVFPVLFGTFNLVYWATYLNREPVLGVSP,-0.2552725051033062
+NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,MADEAALALQPGGSPSAAGADREAASSPAGEPLRKRPRRDGPGLERSPGEPGGAAPEREVPAAARGCPGAAAAALWREAEAEAAAAGGEQEAQATAAAGEGDNGPGLQGPSREPPLADNLYDEDDDDEGEEEEEAAAAAIGYRDNLLFGDEIITNGFHSCESDEEDRASHASSSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLCCNPVKLSEITEKPPRTQKELAYLSELPPTPLHVSEDSSSPERTSPPDSSVIVTLLDQAAKSNDDLDVSESKGCMEEKPQEVQTSRNVESIAEQMENPDLKNVGSSTGEKNERTSVAGTVRKCWPNRVAKEQISRRLDGNQYLFLPPNRYIFHGAEVYSDSEDDVLSSSSCGSNSDSGTCQSPSLEEPMEDESEIEEFYNGLEDEPDVPERAGGAGFGTDGDDQEAINEAISVKQEVTDMNYPSNKS,4.008773924307505
+NCCCCCN1C(CC(=O)NCc2ccccc2)c2ccccc2N=C1Nc1ccc(cc1)-c1ccccc1,MDEEEDGAGAEESGQPRSFMRLNDLSGAGGRPGPGSAEKDPGSADSEAEGLPYPALAPVVFFYLSQDSRPRSWCLRTVCNPWFERISMLVILLNCVTLGMFRPCEDIACDSQRCRILQAFDDFIFAFFAVEMVVKMVALGIFGKKCYLGDTWNRLDFFIVIAGMLEYSLDLQNVSFSAVRTVRVLRPLRAINRVPSMRILVTLLLDTLPMLGNVLLLCFFVFFIFGIVGVQLWAGLLRNRCFLPENFSLPLSVDLERYYQTENEDESPFICSQPRENGMRSCRSVPTLRGDGGGGPPCGLDYEAYNSSSNTTCVNWNQYYTNCSAGEHNPFKGAINFDNIGYAWIAIFQVITLEGWVDIMYFVMDAHSFYNFIYFILLIIVGSFFMINLCLVVIATQFSETKQRESQLMREQRVRFLSNASTLASFSEPGSCYEELLKYLVYILRKAARRLAQVSRAAGVRVGLLSSPAPLGGQETQPSSSCSRSHRRLSVHHLVHHHHHHHHHYHLGNGTLRAPRASPEIQDRDANGSRRLMLPPPSTPALSGAPPGGAESVHSFYHADCHLEPVRCQAPPPRSPSEASGRTVGSGKVYPTVHTSPPPETLKEKALVEVAASSGPPTLTSLNIPPGPYSSMHKLLETQSTGACQSSCKISSPCLKADSGACGPDSCPYCARAGAGEVELADREMPDSDSEAVYEFTQDAQHSDLRDPHSRRQRSLGPDAEPSSVLAFWRLICDTFRKIVDSKYFGRGIMIAILVNTLSMGIEYHEQPEELTNALEISNIVFTSLFALEMLLKLLVYGPFGYIKNPYNIFDGVIVVISVWEIVGQQGGGLSVLRTFRLMRVLKLVRFLPALQRQLVVLMKTMDNVATFCMLLMLFIFIFSILGMHLFGCKFASERDGDTLPDRKNFDSLLWAIVTVFQILTQEDWNKVLYNGMASTSSWAALYFIALMTFGNYVLFNLLVAILVEGFQAEEISKREDASGQLSCIQLPVDSQGGDANKSESEPDFFSPSLDGDGDRKKCLALVSLGEHPELRKSLLPPLIIHTAATPMSLPKSTSTGLGEALGPASRRTSSSGSAEPGAAHEMKSPPSARSSPHSPWSAASSWTSRRSSRNSLGRAPSLKRRSPSGERRSLLSGEGQESQDEEESSEEERASPAGSDHRHRGSLEREAKSSFDLPDTLQVPGLHRTASGRGSASEHQDCNGKSASGRLARALRPDDPPLDGDDADDEGNLSKGERVRAWIRARLPACCLERDSWSAYIFPPQSRFRLLCHRIITHKMFDHVVLVIIFLNCITIAMERPKIDPHSAERIFLTLSNYIFTAVFLAEMTVKVVALGWCFGEQAYLRSSWNVLDGLLVLISVIDILVSMVSDSGTKILGMLRVLRLLRTLRPLRVISRAQGLKLVVETLMSSLKPIGNIVVICCAFFIIFGILGVQLFKGKFFVCQGEDTRNITNKSDCAEASYRWVRHKYNFDNLGQALMSLFVLASKDGWVDIMYDGLDAVGVDQQPIMNHNPWMLLYFISFLLIVAFFVLNMFVGVVVENFHKCRQHQEEEEARRREEKRLRRLEKKRRNLMLDDVIASGSSASAASEAQCKPYYSDYSRFRLLVHHLCTSHYLDLFITGVIGLNVVTMAMEHYQQPQILDEALKICNYIFTVIFVLESVFKLVAFGFRRFFQDRWNQLDLAIVLLSIMGITLEEIEVNASLPINPTIIRIMRVLRIARVLKLLKMAVGMRALLDTVMQALPQVGNLGLLFMLLFFIFAALGVELFGDLECDETHPCEGLGRHATFRNFGMAFLTLFRVSTGDNWNGIMKDTLRDCDQESTCYNTVISPIYFVSFVLTAQFVLVNVVIAVLMKHLEESNKEAKEEAELEAELELEMKTLSPQPHSPLGSPFLWPGVEGPDSPDSPKPGALHPAAHARSASHFSLEHPTDRQLFDTISLLIQGSLEWELKLMDELAGPGGQPSAFPSAPSLGGSDPQIPLAEMEALSLTSEIVSEPSCSLALTDDSLPDDMHTLLLSALESNMQPHPTELPGPDLLTVRKSGVSRTHSLPNDSYMCRHGSTAEGPLGHRGWGLPKAQSGSVLSVHSQPADTSYILQLPKDAPHLLQPHSAPTWGTIPKLPPPGRSPLAQRPLRRQAAIRTDSLDVQGLGSREDLLAEVSGPSPPLARAYSFWGQSSTQAQQHSRSHSKISKHMTPPAPCPGPEPNWGKGPPETRSSLELDTELSWISGDLLPPGGQEEPPSPRDLKKCYSVEAQSCQRRPTSWLDEQRRHSIAVSCLDSGSQPHLGTDPSNLGGQPLGGPGSRPKKKLSPPSITIDPPESQGPRTPPSPGICLRRRAPSSDSKDPLASGPPDSMAASPSPKKDVLSLSGLSSDPADLDP,6.853871964321762
+COc1cn(C(Cc2cnco2)C(=O)Nc2cnc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N,MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV,7.853871964321762
+Cn1cc(ccc1=O)-c1c(Cl)nc(N)n2nc(Cc3c(F)cccc3F)nc12,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,6.801342913045577
+Fc1ccccc1\C=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)C=C)c2)n1,MKPATGLWVWVSLLVAAGTVQPSDSQSVCAGTENKLSSLSDLEQQYRALRKYYENCEVVMGNLEITSIEHNRDLSFLRSVREVTGYVLVALNQFRYLPLENLRIIRGTKLYEDRYALAIFLNYRKDGNFGLQELGLKNLTEILNGGVYVDQNKFLCYADTIHWQDIVRNPWPSNLTLVSTNGSSGCGRCHKSCTGRCWGPTENHCQTLTRTVCAEQCDGRCYGPYVSDCCHRECAGGCSGPKDTDCFACMNFNDSGACVTQCPQTFVYNPTTFQLEHNFNAKYTYGAFCVKKCPHNFVVDSSSCVRACPSSKMEVEENGIKMCKPCTDICPKACDGIGTGSLMSAQTVDSSNIDKFINCTKINGNLIFLVTGIHGDPYNAIEAIDPEKLNVFRTVREITGFLNIQSWPPNMTDFSVFSNLVTIGGRVLYSGLSLLILKQQGITSLQFQSLKEISAGNIYITDNSNLCYYHTINWTTLFSTINQRIVIRDNRKAENCTAEGMVCNHLCSSDGCWGPGPDQCLSCRRFSRGRICIESCNLYDGEFREFENGSICVECDPQCEKMEDGLLTCHGPGPDNCTKCSHFKDGPNCVEKCPDGLQGANSFIFKYADPDRECHPCHPNCTQGCNGPTSHDCIYYPWTGHSTLPQHARTPLIAAGVIGGLFILVIVGLTFAVYVRRKSIKKKRALRRFLETELVEPLTPSGTAPNQAQLRILKETELKRVKVLGSGAFGTVYKGIWVPEGETVKIPVAIKILNETTGPKANVEFMDEALIMASMDHPHLVRLLGVCLSPTIQLVTQLMPHGCLLEYVHEHKDNIGSQLLLNWCVQIAKGMMYLEERRLVHRDLAARNVLVKSPNHVKITDFGLARLLEGDEKEYNADGGKMPIKWMALECIHYRKFTHQSDVWSYGVTIWELMTFGGKPYDGIPTREIPDLLEKGERLPQPPICTIDVYMVMVKCWMIDADSRPKFKELAAEFSRMARDPQRYLVIQGDDRMKLPSPNDSKFFQNLLDEEDLEDMMDAEEYLVPQAFNIPPPIYTSRARIDSNRSEIGHSPPPAYTPMSGNQFVYRDGGFAAEQGVSVPYRAPTSTIPEAPVAQGATAEIFDDSCCNGTLRKPVAPHVQEDSSTQRYSADPTVFAPERSPRGELDEEGYMTPMRDKPKQEYLNPVEENPFVSRRKNGDLQALDNPEYHNASNGPPKAEDEYVNEPLYLNTFANTLGKAEYLKNNILSMPEKAKKAFDNPDYWNHSLPPRSTLQHPDYLQEYSTKYFYKQNGRIRPIVAENPEYLSEFSLKPGTVLPPPPYRHRNTVV,5.718966632752272
+COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccc(cc2)N2CCCC2)C(O)=O)cc1,MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHSHGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLEERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRIAPCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVGSDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEGLQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVNRTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQPILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLNVSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDHLSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHGFVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLFNILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNFLCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVAHVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRDSWSYINSKSNDD,9.443697499232712
+Cn1cc(C=c2c(=O)[nH][nH]\c2=c2/snnc2=C)c2c(OCc3c(F)ccc(F)c3Cl)cccc12,MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVVPSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEARTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQGEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDYFTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQMDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGRYIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFFALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYCNFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFPAPIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPLLDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNPNKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPLKGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGEDACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLIIAAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGATGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFISPLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVSCIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAAPPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPTSLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPSSLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP,6.522878745280337
+Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,8.301029995663981
+OC(=O)c1ccc(Nc2nc3c(cccn3n2)-c2cnn(c2)C2CCCCC2)cc1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,9.301029995663981
+NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl,MRALVLLLSLFLLGGQAQHVSDWTYSEGALDEAHWPQHYPACGGQRQSPINLQRTKVRYNPSLKGLNMTGYETQAGEFPMVNNGHTVQISLPSTMRMTVADGTVYIAQQMHFHWGGASSEISGSEHTVDGIRHVIEIHIVHYNSKYKSYDIAQDAPDGLAVLAAFVEVKNYPENTYYSNFISHLANIKYPGQRTTLTGLDVQDMLPRNLQHYYTYHGSLTTPPCTENVHWFVLADFVKLSRTQVWKLENSLLDHRNKTIHNDYRRTQPLNHRVVESNFPNQEYTLGSEFQFYLHKIEEILDYLRRALN,6.853871964321762
+N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N,MGSAPWAPVLLLALGLRGLQAGARRAPDPGFQERFFQQRLDHFNFERFGNKTFPQRFLVSDRFWVRGEGPIFFYTGNEGDVWAFANNSAFVAELAAERGALLVFAEHRYYGKSLPFGAQSTQRGHTELLTVEQALADFAELLRALRRDLGAQDAPAIAFGGSYGGMLSAYLRMKYPHLVAGALAASAPVLAVAGLGDSNQFFRDVTADFEGQSPKCTQGVREAFRQIKDLFLQGAYDTVRWEFGTCQPLSDEKDLTQLFMFARNAFTVLAMMDYPYPTDFLGPLPANPVKVGCDRLLSEAQRITGLRALAGLVYNASGSEHCYDIYRLYHSCADPTGCGTGPDARAWDYQACTEINLTFASNNVTDMFPDLPFTDELRQRYCLDTWGVWPRPDWLLTSFWGGDLRAASNIIFSNGNLDPWAGGGIRRNLSASVIAVTIQGGAHHLDLRASHPEDPASVVEARKLEATIIGEWVKAARREQQPALRGGPRLSL,4.399321087276388
+CC(C(N)=O)c1ccc(c(F)c1)-c1ccccc1,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,5.080921907623926
+COc1ccc(cc1OC1CCCC1)S(=O)(=O)C(CN(C)C(=O)c1ccccc1)CC(=O)NO,MHSFPPLLLLLFWGVVSHSFPATLETQEQDVDLVQKYLEKYYNLKNDGRQVEKRRNSGPVVEKLKQMQEFFGLKVTGKPDAETLKVMKQPRCGVPDVAQFVLTEGNPRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGIQAIYGRSQNPVQPIGPQTPKACDSKLTFDAITTIRGEVMFFKDRFYMRTNPFYPEVELNFISVFWPQLPNGLEAAYEFADRDEVRFFKGNKYWAVQGQNVLHGYPKDIYSSFGFPRTVKHIDAALSEENTGKTYFFVANKYWRYDEYKRSMDPGYPKMIAHDFPGIGHKVDAVFMKDGFFYFFHGTRQYKFDPKTKRILTLQKANSWFNCRKN,5.0
+COC(=O)c1cc2NC(=O)\C(=C(/Nc3ccc(cc3)C(=O)NCCN3CCC(F)(F)CC3)c3ccccc3)c2cc1C,MGAPACALALCVAVAIVAGASSESLGTEQRVVGRAAEVPGPEPGQQEQLVFGSGDAVELSCPPPGGGPMGPTVWVKDGTGLVPSERVLVGPQRLQVLNASHEDSGAYSCRQRLTQRVLCHFSVRVTDAPSSGDDEDGEDEAEDTGVDTGAPYWTRPERMDKKLLAVPAANTVRFRCPAAGNPTPSISWLKNGREFRGEHRIGGIKLRHQQWSLVMESVVPSDRGNYTCVVENKFGSIRQTYTLDVLERSPHRPILQAGLPANQTAVLGSDVEFHCKVYSDAQPHIQWLKHVEVNGSKVGPDGTPYVTVLKTAGANTTDKELEVLSLHNVTFEDAGEYTCLAGNSIGFSHHSAWLVVLPAEEELVEADEAGSVYAGILSYGVGFFLFILVVAAVTLCRLRSPPKKGLGSPTVHKISRFPLKRQVSLESNASMSSNTPLVRIARLSSGEGPTLANVSELELPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAVKMLKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAAKGNLREFLRARRPPGLDYSFDTCKPPEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDLAARNVLVTEDNVMKIADFGLARDVHNLDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHDLYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVTSTDEYLDLSAPFEQYSPGGQDTPSSSSSGDDSVFAHDLLPPAPPSSGGSRT,7.135488918941608
+CC(C)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ccc(cc2)-n2ccnc2)n1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,4.71669877129645
+Cc1ccc2nc(NC(=O)CSc3nc4CCSc4c(=O)n3-c3ccccc3)sc2c1,MELRVGNKYRLGRKIGSGSFGDIYLGANIASGEEVAIKLECVKTKHPQLHIESKFYKMMQGGVGIPSIKWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFSTYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKFGAARNPEDVDRERREHEREERMGQLRGSATRALPPGPPTGATANRLRSAAEPVASTPASRIQPAGNTSPRAISRVDRERKVSMRLHRGAPANVSSSDLTGRQEVSRIPASQTSVPFDHLGK,5.39469495385889
+CCO[C@@H]([C@H](C)Cc1ccccc1)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O,MEFVKCLGHPEEFYNLLRFRMGGRRNFIPKMDRNSLSNSLKTCYKYLDQTSRSFAAVIQALDGDIRHAVCVFYLILRAMDTVEDDMAISVEKKIPLLRNFHTFLYEPEWRFTESKEKHRVVLEDFPTISLEFRNLAEKYQTVIADICHRMGCGMAEFLNKDVTSKQDWDKYCHYVAGLVGIGLSRLFSASEFEDPIVGEDTECANSMGLFLQKTNIIRDYLEDQQEGRQFWPQEVWGKYVKKLEDFVKPENVDVAVKCLNELITNALQHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNHQVFKGVVKIRKGQAVTLMMDATNMPAVKAIIYQYIEEIYHRVPNSDPSASKAKQLISNIRTQSLPNCQLISRSHYSPIYLSFIMLLAALSWQYLSTLSQVTEDYVQREH,7.3979400086720375
+OCCN(CCO)C(=O)c1cc(n[nH]1)-c1ccc(Cl)cc1Cl,MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQILRKNPKGFFLLVEGGRIDHGHHEGKAKQALHEAVEMDRAIGQAGSLTSSEDTLTVVTADHSHVFTFGGYTPRGNSIFGLAPMLSDTDKKPFTAILYGNGPGYKVVGGERENVSMVDYAHNNYQAQSAVPLRHETHGGEDVAVFSKGPMAHLLHGVHEQNYVPHVMAYAACIGANLGHCAPASSAGSLAAGPLLLALALYPLSVLF,7.327902142064282
+Clc1ccc2cc(ccc2c1)C(=O)NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCOCC2)N1,MNSSFHLHFLDLNLNATEGNLSGPNVKNKSSPCEDMGIAVEVFLTLGVISLLENILVIGAIVKNKNLHSPMYFFVCSLAVADMLVSMSSAWETITIYLLNNKHLVIADAFVRHIDNVFDSMICISVVASMCSLLAIAVDRYVTIFYALRYHHIMTARRSGAIIAGIWAFCTGCGIVFILYSESTYVILCLISMFFAMLFLLVSLYIHMFLLARTHVKRIAALPGASSARQRTSMQGAVTVTMLLGVFTVCWAPFFLHLTLMLSCPQNLYCSRFMSHFNMYLILIMCNSVMDPLIYAFRSQEMRKTFKEIICCRGFRIACSFPRRD,7.0
+Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NCc2ccccc2)c1)C(O)=O,MRARPRPRPLWATVLALGALAGVGVGGPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCECSEEDYRPSQQDECSPREGQPVCSQRGECLCGQCVCHSSDFGKITGKYCECDDFSCVRYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTRTDTCMSSNGLLCSGRGKCECGSCVCIQPGSYGDTCEKCPTCPDACTFKKECVECKKFDRGALHDENTCNRYCRDEIESVKELKDTGKDAVNCTYKNEDDCVVRFQYYEDSSGKSILYVVEEPECPKGPDILVVLLSVMGAILLIGLAALLIWKLLITIHDRKEFAKFEEERARAKWDTANNPLYKEATSTFTNITYRGT,7.221848749616356
+CS(=O)(=O)CCOCCNc1nnc(c(N)n1)-c1cccc(Cl)c1Cl,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,3.6989700043360187
+COC(=O)c1ccc2CCNCc2c1,MSGTDRSQAAGAVPDSDPGLAAVSSAYQRFEPRAYLRNNYAPPRGDLSCPDGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTIYQLLSACAHFEDITMTDFLEVNRQELRLWLREEPGAFDWSVYSQHVCLIEGKGESWQEKECQLRARVKRILPIDVHRPQPLGAGGLAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLAVVPVREEEVREALVRTATRCGICARTPMPAHLQTGVDDVKGIFFTRAQKKVGV,5.173925197299173
+CCCCCCCCNC(=O)[C@H](COP(O)(O)=S)NC(=O)CCCCCCC,MAAISTSIPVISQPQFTAMNEPQCFYNESIAFFYNRSGKHLATEWNTVSKLVMGLGITVCIFIMLANLLVMVAIYVNRRFHFPIYYLMANLAAADFFAGLAYFYLMFNTGPNTRRLTVSTWLLRQGLIDTSLTASVANLLAIAIERHITVFRMQLHTRMSNRRVVVVIVVIWTMAIVMGAIPSVGWNCICDIENCSNMAPLYSDSYLVFWAIFNLVTFVVMVVLYAHIFGYVRQRTMRMSRHSSGPRRNRDTMMSLLKTVVIVLGAFIICWTPGLVLLLLDVCCPQCDVLAYEKFFLLLAEFNSAMNPIIYSYRDKEMSATFRQILCCQRSENPTGPTEGSDRSASSLNHTILAGVHSNDHSVV,6.3223930472795065
+Cc1ccc(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,8.221848749616356
+C[C@H](CN1CCC(CC1)n1nnc2ccccc12)NC(=O)c1ccc2ccccc2c1,MTATPESLFPTGDELDSSQLQMESDEVDTLKEGEDPADRMHPFLAIYELQSLKVHPLVFAPGVPVTAQVVGTERYTSGSKVGTCTLYSVRLTHGDFSWTTKKKYRHFQELHRDLLRHKVLMSLLPLARFAVAYSPARDAGNREMPSLPRAGPEGSTRHAASKQKYLENYLNRLLTMSFYRNYHAMTEFLEVSQLSFIPDLGRKGLEGMIRKRSGGHRVPGLTCCGRDQVCYRWSKRWLVVKDSFLLYMCLETGAISFVQLFDPGFEVQVGKRSTEARHGVRIDTSHRSLILKCSSYRQARWWAQEITELAQGPGRDFLQLHRHDSYAPPRPGTLARWFVNGAGYFAAVADAILRAQEEIFITDWWLSPEVYLKRPAHSDDWRLDIMLKRKAEEGVRVSILLFKEVELALGINSGYSKRALMLLHPNIKVMRHPDQVTLWAHHEKLLVVDQVVAFLGGLDLAYGRWDDLHYRLTDLGDSSESAASQPPTPRPDSPATPDLSHNQFFWLGKDYSNLITKDWVQLDRPFEDFIDRETTPRMPWRDVGVVVHGLPARDLARHFIQRWNFTKTTKAKYKTPTYPYLLPKSTSTANQLPFTLPGGQCTTVQVLRSVDRWSAGTLENSILNAYLHTIRESQHFLYIENQFFISCSDGRTVLNKVGDEIVDRILKAHKQGWCYRVYVLLPLLPGFEGDISTGGGNSIQAILHFTYRTLCRGEYSILHRLKAAMGTAWRDYISICGLRTHGELGGHPVSELIYIHSKVLIADDRTVIIGSANINDRSLLGKRDSELAVLIEDTETEPSLMNGAEYQAGRFALSLRKHCFGVILGANTRPDLDLRDPICDDFFQLWQDMAESNANIYEQIFRCLPSNATRSLRTLREYVAVEPLATVSPPLARSELTQVQGHLVHFPLKFLEDESLLPPLGSKEGMIPLEVWT,4.920818753952375
+O=c1oc(\C=C\c2ccccc2)nc2sc3CCCc3c12,MVSRYVPDMGDLIWVDFDPTKGSEQAGHRPAVVLSPFMYNNKTGMCLCVPCTTQSKGYPFEVVLSGQERDGVALADQVKSIAWRARGATKKGTVAPEELQLIKAKINVLIG,4.00436480540245
+CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O,MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF,4.258848401148215
+Cc1ccc(s1)-c1cc([nH]n1)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1ccccc1,MGKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYATYDDGICKSSDCIKSAARLIQNMDATTEPCTDFFKYACGGWLKRNVIPETSSRYGNFDILRDELEVVLKDVLQEPKTEDIVAVQKAKALYRSCINESAIDSRGGEPLLKLLPDIYGWPVATENWEQKYGASWTAEKAIAQLNSKYGKKVLINLFVGTDDKNSVNHVIHIDQPRLGLPSRDYYECTGIYKEACTAYVDFMISVARLIRQEERLPIDENQLALEMNKVMELEKEIANATAKPEDRNDPMLLYNKMTLAQIQNNFSLEINGKPFSWLNFTNEIMSTVNISITNEEDVVVYAPEYLTKLKPILTKYSARDLQNLMSWRFIMDLVSSLSRTYKESRNAFRKALYGTTSETATWRRCANYVNGNMENAVGRLYVEAAFAGESKHVVEDLIAQIREVFIQTLDDLTWMDAETKKRAEEKALAIKERIGYPDDIVSNDNKLNNEYLELNYKEDEYFENIIQNLKFSQSKQLKKLREKVDKDEWISGAAVVNAFYSSGRNQIVFPAGILQPPFFSAQQSNSLNYGGIGMVIGHEITHGFDDNGRNFNKDGDLVDWWTQQSASNFKEQSQCMVYQYGNFSWDLAGGQHLNGINTLGENIADNGGLGQAYRAYQNYIKKNGEEKLLPGLDLNHKQLFFLNFAQVWCGTYRPEYAVNSIKTDVHSPGNFRIIGTLQNSAEFSEAFHCRKNSYMNPEKKCRVW,9.0
+CC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl,MWSWKCLLFWAVLVTATLCTARPSPTLPEQAQPWGAPVEVESFLVHPGDLLQLRCRLRDDVQSINWLRDGVQLAESNRTRITGEEVEVQDSVPADSGLYACVTSSPSGSDTTYFSVNVSDALPSSEDDDDDDDSSSEEKETDNTKPNRMPVAPYWTSPEKMEKKLHAVPAAKTVKFKCPSSGTPNPTLRWLKNGKEFKPDHRIGGYKVRYATWSIIMDSVVPSDKGNYTCIVENEYGSINHTYQLDVVERSPHRPILQAGLPANKTVALGSNVEFMCKVYSDPQPHIQWLKHIEVNGSKIGPDNLPYVQILKTAGVNTTDKEMEVLHLRNVSFEDAGEYTCLAGNSIGLSHHSAWLTVLEALEERPAVMTSPLYLEIIIYCTGAFLISCMVGSVIVYKMKSGTKKSDFHSQMAVHKLAKSIPLRRQVTVSADSSASMNSGVLLVRPSRLSSSGTPMLAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYCYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQEYLDLSMPLDQYSPSFPDTRSSTCSSGEDSVFSHEPLPEEPCLPRHPAQLANGGLKRR,7.468521082957745
+Fc1cccc(Oc2nc(NC3CC3)n3ncc(\C=C4/NC(=O)NC4=O)c3n2)c1,MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ,8.0
+CCc1nnc(o1)C(C)(CO)NC(=O)c1c(C)nc2c(OCC3CCCCC3)cccn12,MFCTKLKDLKITGECPFSLLAPGQVPNESSEEAAGSSESCKATVPICQDIPEKNIQESLPQRKTSRSRVYLHTLAESICKLIFPEFERLNVALQRTLAKHKIKESRKSLEREDFEKTIAEQAVAAGVPVEVIKESLGEEVFKICYEEDENILGVVGGTLKDFLNSFSTLLKQSSHCQEAGKRGRLEDASILCLDKEDDFLHVYYFFPKRTTSLILPGIIKAAAHVLYETEVEVSLMPPCFHNDCSEFVNQPYLLYSVHMKSTKPSLSPSKPQSSLVIPTSLFCKTFPFHFMFDKDMTILQFGNGIRRLMNRRDFQGKPNFEEYFEILTPKINQTFSGIMTMLNMQFVVRVRRWDNSVKKSSRVMDLKGQMIYIVESSAILFLGSPCVDRLEDFTGRGLYLSDIPIHNALRDVVLIGEQARAQDGLKKRLGKLKATLEQAHQALEEEKKKTVDLLCSIFPCEVAQQLWQGQVVQAKKFSNVTMLFSDIVGFTAICSQCSPLQVITMLNALYTRFDQQCGELDVYKVETIGDAYCVAGGLHKESDTHAVQIALMALKMMELSDEVMSPHGEPIKMRIGLHSGSVFAGVVGVKMPRYCLFGNNVTLANKFESCSVPRKINVSPTTYRLLKDCPGFVFTPRSREELPPNFPSEIPGICHFLDAYQQGTNSKPCFQKKDVEDGNANFLGKASGID,5.251811972993799
+CCN1CCOc2ccc(cc12)C(=O)Nc1nnc(s1)-c1c(Cl)cccc1Cl,MAGVWAPEHSVEAHSNQSSAADGCGSVSVAFPITMMVTGFVGNALAMLLVVRSYRRRESKRKKSFLLCIGWLALTDLVGQLLTSPVVILVYLSQRRWEQLDPSGRLCTFFGLTMTVFGLSSLLVASAMAVERALAIRAPHWYASHMKTRATPVLLGVWLSVLAFALLPVLGVGRYSVQWPGTWCFISTGPAGNETDSAREPGSVAFASAFACLGLLALVVTFACNLATIKALVSRCRAKAAASQSSAQWGRITTETAIQLMGIMCVLSVCWSPLLIMMLKMIFNQMSVEQCKTQMGKEKECNSFLIAVRLASLNQILDPWVYLLLRKILLRKFCQIRDHTNYASSSTSLPCPGSSVLMWSDQLER,8.199970640755865
+Oc1ccc(\C=C\CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,MSKSKCSVGPMSSVVAPAKESNAVGPREVELILVKEQNGVQLTNSTLINPPQTPVEAQERETWSKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPVLKGVGFTVILISFYVGFFYNVIIAWALHYFFSSFTMDLPWIHCNNTWNSPNCSDAHASNSSDGLGLNDTFGTTPAAEYFERGVLHLHQSRGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAMDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIITTSINSLTSFSSGFVVFSFLGYMAQKHNVPIRDVATDGPGLIFIIYPEAIATLPLSSAWAAVFFLMLLTLGIDSAMGGMESVITGLVDEFQLLHRHRELFTLGIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVQQFSDDIKQMTGQRPNLYWRLCWKLVSPCFLLYVVVVSIVTFRPPHYGAYIFPDWANALGWIIATSSMAMVPIYATYKFCSLPGSFREKLAYAITPEKDHQLVDRGEVRQFTLRHWLLL,7.366531544420414
+Nc1ccccc1NC(=O)\C=C\c1csc(C\C=C\c2ccccc2)n1,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,6.0
+COc1cc(OC)c(F)c(c1F)-c1ccc(C(=O)Nc2ncc(CN(C)C)[nH]2)c2ncccc12,MGAPACALALCVAVAIVAGASSESLGTEQRVVGRAAEVPGPEPGQQEQLVFGSGDAVELSCPPPGGGPMGPTVWVKDGTGLVPSERVLVGPQRLQVLNASHEDSGAYSCRQRLTQRVLCHFSVRVTDAPSSGDDEDGEDEAEDTGVDTGAPYWTRPERMDKKLLAVPAANTVRFRCPAAGNPTPSISWLKNGREFRGEHRIGGIKLRHQQWSLVMESVVPSDRGNYTCVVENKFGSIRQTYTLDVLERSPHRPILQAGLPANQTAVLGSDVEFHCKVYSDAQPHIQWLKHVEVNGSKVGPDGTPYVTVLKTAGANTTDKELEVLSLHNVTFEDAGEYTCLAGNSIGFSHHSAWLVVLPAEEELVEADEAGSVYAGILSYGVGFFLFILVVAAVTLCRLRSPPKKGLGSPTVHKISRFPLKRQVSLESNASMSSNTPLVRIARLSSGEGPTLANVSELELPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAVKMLKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAAKGNLREFLRARRPPGLDYSFDTCKPPEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDLAARNVLVTEDNVMKIADFGLARDVHNLDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHDLYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVTSTDEYLDLSAPFEQYSPGGQDTPSSSSSGDDSVFAHDLLPPAPPSSGGSRT,8.045757490560675
+CC[C@H](C)Oc1ccc(cc1Cl)\N=c1/[nH]c(=O)n(C[C@H](C)C(O)=O)c(=O)n1Cc1ccc(C)cc1,MNCISDFFTYETTKSVVVKSWTIGIINRVVQLLIISYFVGWVFLHEKAYQVRDTAIESSVVTKVKGSGLYANRVMDVSDYVTPPQGTSVFVIITKMIVTENQMQGFCPESEEKYRCVSDSQCGPERLPGGGILTGRCVNYSSVLRTCEIQGWCPTEVDTVETPIMMEAENFTIFIKNSIRFPLFNFEKGNLLPNLTARDMKTCRFHPDKDPFCPILRVGDVVKFAGQDFAKLARTGGVLGIKIGWVCDLDKAWDQCIPKYSFTRLDSVSEKSSVSPGYNFRFAKYYKMENGSEYRTLLKAFGIRFDVLVYGNAGKFNIIPTIISSVAAFTSVGVGTVLCDIILLNFLKGADQYKAKKFEEVNETTLKIAALTNPVYPSDQTTAEKQSTDSGAFSIGH,7.769551078621726
+C[C@H](O)CN1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1,MPRERRERDAKERDTMKEDGGAEFSARSRKRKANVTVFLQDPDEEMAKIDRTARDQCGSQPWDNNAVCADPCSLIPTPDKEDDDRVYPNSTCKPRIIAPSRGSPLPVLSWANREEVWKIMLNKEKTYLRDQHFLEQHPLLQPKMRAILLDWLMEVCEVYKLHRETFYLAQDFFDRYMATQENVVKTLLQLIGISSLFIAAKLEEIYPPKLHQFAYVTDGACSGDEILTMELMIMKALKWRLSPLTIVSWLNVYMQVAYLNDLHEVLLPQYPQQIFIQIAELLDLCVLDVDCLEFPYGILAASALYHFSSSELMQKVSGYQWCDIENCVKWMVPFAMVIRETGSSKLKHFRGVADEDAHNIQTHRDSLDLLDKARAKKAMLSEQNRASPLPSGLLTPPQSGKKQSSGPEMA,5.197226274708024
+CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1,MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFANAGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTAGNEVELENAADESKSEIDALEMSSNDSRSSLIRKRSTRRSVRGSQAQDRKLSTKEALDESIPPVSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAGTKRQ,5.287350298372789
+COc1cc(C)c2nc3[nH]nc(C)c3c(c2c1)C(C)(O)c1ccncc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,5.1487416512809245
+OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,6.522878745280337
+CCN(CC)C(=S)SSC(=S)N(CC)CC,MESLVPGFNEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVPHVGEIPVAYRKVLLRKNGNKGAGGHSYGADLKSFDLGDELGTDPYEDFQENWNTKHSSGVTRELMRELNGGAYTRYVDNNFCGPDGYPLECIKDLLARAGKASCTLSEQLDFIDTKRGVYCCREHEHEIAWYTERSEKSYELQTPFEIKLAKKFDTFNGECPNFVFPLNSIIKTIQPRVEKKKLDGFMGRIRSVYPVASPNECNQMCLSTLMKCDHCGETSWQTGDFVKATCEFCGTENLTKEGATTCGYLPQNAVVKIYCPACHNSEVGPEHSLAEYHNESGLKTILRKGGRTIAFGGCVFSYVGCHNKCAYWVPRASANIGCNHTGVVGEGSEGLNDNLLEILQKEKVNINIVGDFKLNEEIAIILASFSASTSAFVETVKGLDYKAFKQIVESCGNFKVTKGKAKKGAWNIGEQKSILSPLYAFASEAARVVRSIFSRTLETAQNSVRVLQKAAITILDGISQYSLRLIDAMMFTSDLATNNLVVMAYITGGVVQLTSQWLTNIFGTVYEKLKPVLDWLEEKFKEGVEFLRDGWEIVKFISTCACEIVGGQIVTCAKEIKESVQTFFKLVNKFLALCADSIIIGGAKLKALNLGETFVTHSKGLYRKCVKSREETGLLMPLKAPKEIIFLEGETLPTEVLTEEVVLKTGDLQPLEQPTSEAVEAPLVGTPVCINGLMLLEIKDTEKYCALAPNMMVTNNTFTLKGGAPTKVTFGDDTVIEVQGYKSVNITFELDERIDKVLNEKCSAYTVELGTEVNEFACVVADAVIKTLQPVSELLTPLGIDLDEWSMATYYLFDESGEFKLASHMYCSFYPPDEDEEEGDCEEEEFEPSTQYEYGTEDDYQGKPLEFGATSAALQPEEEQEEDWLDDDSQQTVGQQDGSEDNQTTTIQTIVEVQPQLEMELTPVVQTIEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEKQVEQKIAEIPKEEVKPFITESKPSVEQRKQDDKKIKACVEEVTTTLEETKFLTENLLLYIDINGNLHPDSATLVSDIDITFLKKDAPYIVGDVVQEGVLTAVVIPTKKAGGTTEMLAKALRKVPTDNYITTYPGQGLNGYTVEEAKTVLKKCKSAFYILPSIISNEKQEILGTVSWNLREMLAHAEETRKLMPVCVETKAIVSTIQRKYKGIKIQEGVVDYGARFYFYTSKTTVASLINTLNDLNETLVTMPLGYVTHGLNLEEAARYMRSLKVPATVSVSSPDAVTAYNGYLTSSSKTPEEHFIETISLAGSYKDWSYSGQSTQLGIEFLKRGDKSVYYTSNPTTFHLDGEVITFDNLKTLLSLREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPVTYKLDGVVCTEIDPKLDNYYKKDNSYFTEQPIDLVPNQPYPNASFDNFKFVCDNIKFADDLNQLTGYKKPASRELKVTFFPDLNGDVVAIDYKHYTPSFKKGAKLLHKPIVWHVNNATNKATYKPNTWCIRCLWSTKPVETSNSFDVLKSEDAQGMDNLACEDLKPVSEEVVENPTIQKDVLECNVKTTEVVGDIILKPANNSLKITEEVGHTDLMAAYVDNSSLTIKKPNELSRVLGLKTLATHGLAAVNSVPWDTIANYAKPFLNKVVSTTTNIVTRCLNRVCTNYMPYFFTLLLQLCTFTRSTNSRIKASMPTTIAKNTVKSVGKFCLEASFNYLKSPNFSKLINIIIWFLLLSVCLGSLIYSTAALGVLMSNLGMPSYCTGYREGYLNSTNVTIATYCTGSIPCSVCLSGLDSLDTYPSLETIQITISSFKWDLTAFGLVAEWFLAYILFTRFFYVLGLAAIMQLFFSYFAVHFISNSWLMWLIINLVQMAPISAMVRMYIFFASFYYVWKSYVHVVDGCNSSTCMMCYKRNRATRVECTTIVNGVRRSFYVYANGGKGFCKLHNWNCVNCDTFCAGSTFISDEVARDLSLQFKRPINPTDQSSYIVDSVTVKNGSIHLYFDKAGQKTYERHSLSHFVNLDNLRANNTKGSLPINVIVFDGKSKCEESSAKSASVYYSQLMCQPILLLDQALVSDVGDSAEVAVKMFDAYVNTFSSTFNVPMEKLKTLVATAEAELAKNVSLDNVLSTFISAARQGFVDSDVETKDVVECLKLSHQSDIEVTGDSCNNYMLTYNKVENMTPRDLGACIDCSARHINAQVAKSHNIALIWNVKDFMSLSEQLRKQIRSAAKKNNLPFKLTCATTRQVVNVVTTKIALKGGKIVNNWLKQLIKVTLVFLFVAAIFYLITPVHVMSKHTDFSSEIIGYKAIDGGVTRDIASTDTCFANKHADFDTWFSQRGGSYTNDKACPLIAAVITREVGFVVPGLPGTILRTTNGDFLHFLPRVFSAVGNICYTPSKLIEYTDFATSACVLAAECTIFKDASGKPVPYCYDTNVLEGSVAYESLRPDTRYVLMDGSIIQFPNTYLEGSVRVVTTFDSEYCRHGTCERSEAGVCVSTSGRWVLNNDYYRSLPGVFCGVDAVNLLTNMFTPLIQPIGALDISASIVAGGIVAIVVTCLAYYFMRFRRAFGEYSHVVAFNTLLFLMSFTVLCLTPVYSFLPGVYSVIYLYLTFYLTNDVSFLAHIQWMVMFTPLVPFWITIAYIICISTKHFYWFFSNYLKRRVVFNGVSFSTFEEAALCTFLLNKEMYLKLRSDVLLPLTQYNRYLALYNKYKYFSGAMDTTSYREAACCHLAKALNDFSNSGSDVLYQPPQTSITSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSAVKRTIKGTHHWLLLTILTSLLVLVQSTQWSLFFFLYENAFLPFAMGIIAMSAFAMMFVKHKHAFLCLFLLPSLATVAYFNMVYMPASWVMRIMTWLDMVDTSLSGFKLKDCVMYASAVVLLILMTARTVYDDGARRVWTLMNVLTLVYKVYYGNALDQAISMWALIISVTSNYSGVVTTVMFLARGIVFMCVEYCPIFFITGNTLQCIMLVYCFLGYFCTCYFGLFCLLNRYFRLTLGVYDYLVSTQEFRYMNSQGLLPPKNSIDAFKLNIKLLGVGGKPCIKVATVQSKMSDVKCTSVVLLSVLQQLRVESSSKLWAQCVQLHNDILLAKDTTEAFEKMVSLLSVLLSMQGAVDINKLCEEMLDNRATLQAIASEFSSLPSYAAFATAQEAYEQAVANGDSEVVLKKLKKSLNVAKSEFDRDAAMQRKLEKMADQAMTQMYKQARSEDKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVIPDYNTYKNTCDGTTFTYASALWEIQQVVDADSKIVQLSEISMDNSPNLAWPLIVTALRANSAVKLQNNELSPVALRQMSCAAGTTQTACTDDNALAYYNTTKGGRFVLALLSDLQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRGMVLGSLAATVRLQAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQSADAQSFLNRVCGVSAARLTPCGTGTSTDVVYRAFDIYNDKVAGFAKFLKTNCCRFQEKDEDDNLIDSYFVVKRHTFSNYQHEETIYNLLKDCPAVAKHDFFKFRIDGDMVPHISRQRLTKYTMADLVYALRHFDEGNCDTLKEILVTYNCCDDDYFNKKDWYDFVENPDILRVYANLGERVRQALLKTVQFCDAMRNAGIVGVLTLDNQDLNGNWYDFGDFIQTTPGSGVPVVDSYYSLLMPILTLTRALTAESHVDTDLTKPYIKWDLLKYDFTEERLKLFDRYFKYWDQTYHPNCVNCLDDRCILHCANFNVLFSTVFPPTSFGPLVRKIFVDGVPFVVSTGYHFRELGVVHNQDVNLHSSRLSFKELLVYAADPAMHAASGNLLLDKRTTCFSVAALTNNVAFQTVKPGNFNKDFYDFAVSKGFFKEGSSVELKHFFFAQDGNAAISDYDYYRYNLPTMCDIRQLLFVVEVVDKYFDCYDGGCINANQVIVNNLDKSAGFPFNKWGKARLYYDSMSYEDQDALFAYTKRNVIPTITQMNLKYAISAKNRARTVAGVSICSTMTNRQFHQKLLKSIAATRGATVVIGTSKFYGGWHNMLKTVYSDVENPHLMGWDYPKCDRAMPNMLRIMASLVLARKHTTCCSLSHRFYRLANECAQVLSEMVMCGGSLYVKPGGTSSGDATTAYANSVFNICQAVTANVNALLSTDGNKIADKYVRNLQHRLYECLYRNRDVDTDFVNEFYAYLRKHFSMMILSDDAVVCFNSTYASQGLVASIKNFKSVLYYQNNVFMSEAKCWTETDLTKGPHEFCSQHTMLVKQGDDYVYLPYPDPSRILGAGCFVDDIVKTDGTLMIERFVSLAIDAYPLTKHPNQEYADVFHLYLQYIRKLHDELTGHMLDMYSVMLTNDNTSRYWEPEFYEAMYTPHTVLQAVGACVLCNSQTSLRCGACIRRPFLCCKCCYDHVISTSHKLVLSVNPYVCNAPGCDVTDVTQLYLGGMSYYCKSHKPPISFPLCANGQVFGLYKNTCVGSDNVTDFNAIATCDWTNAGDYILANTCTERLKLFAAETLKATEETFKLSYGIATVREVLSDRELHLSWEVGKPRPPLNRNYVFTGYRVTKNSKVQIGEYTFEKGDYGDAVVYRGTTTYKLNVGDYFVLTSHTVMPLSAPTLVPQEHYVRITGLYPTLNISDEFSSNVANYQKVGMQKYSTLQGPPGTGKSHFAIGLALYYPSARIVYTACSHAAVDALCEKALKYLPIDKCSRIIPARARVECFDKFKVNSTLEQYVFCTVNALPETTADIVVFDEISMATNYDLSVVNARLRAKHYVYIGDPAQLPAPRTLLTKGTLEPEYFNSVCRLMKTIGPDMFLGTCRRCPAEIVDTVSALVYDNKLKAHKDKSAQCFKMFYKGVITHDVSSAINRPQIGVVREFLTRNPAWRKAVFISPYNSQNAVASKILGLPTQTVDSSQGSEYDYVIFTQTTETAHSCNVNRFNVAITRAKVGILCIMSDRDLYDKLQFTSLEIPRRNVATLQAENVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTTLPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHISTIGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSVKGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSRNLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGLHLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLLLDDFVEIIKSQDLSVVSKVVKVTIDYTEISFMLWCKDGHVETFYPKLQSSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN,5.029188389127482
+Cc1c(cccc1-c1cccc(-c2nc3CCN(CC4CC4)Cc3s2)c1C)-c1nc2cc(CN3CC[C@H](C3)C(O)=O)cc(C#N)c2o1,LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQ,8.0
+COc1ccccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2ccccc2o1,MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYGIESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLTAGAYLCYRFLFNSNT,4.267606240177032
+CC1CC(=O)C(C(=O)c2cc3cccc(C)c3nc2C)C(=O)C1,MGHQNAAVSENQNHDDGAASSPGFKLVGFSKFVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG,8.154901959985743
+OC(=O)c1cc(\C=C\C(=O)\C=C\c2ccc(O)c(c2)C(O)=O)ccc1O,MSEIENSTITSSADRMVGMDHAEVRYFTSYDHHGIHEEMLKDDVRTRSYRDSIYQNRHIFKDKVVLDVGCGTGILSMFAAKAGAKHVIGVDMSSIIEKAREIVAVNGLADKITLLQGKMEEVQLPFPSVDIIISEWMGYFLLYESMLDTVLYAQDRYLVPGGKIFPDKATMYLAGIEDGEYKDDKIGFWDNVYGFDYSPMKEIALTEPLVDTVELKALVTDPCPIITFDLYTVTKEDLAFEVPYSLPVKRSDFVHAVIAWFDIEFGACHKPINFSTGPHAKYTHWKQTVFYLRDVLTVEEEESISGVLSNRPNDKNKRDLDINLTYKLETQDQTRFAEGGCFYRM,4.259637310505756
+COc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nc2cc(O)c(O)cc2s1,AETDEDHAHWLEARMLLDNIYLQDGLIASLYRPEADKVAAIEGEFKLRTEQRKTFVELMKRGDLPV,6.0655015487564325
+C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc12,MVLLSENASEGSNCTHPPAQVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWALSLVISIGPLFGWRQQAPEDETICQINEEPGYVLFSALGSFYVPLTIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGSGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPNFKPPETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQAVEGQHRGMVRIPVGSGETFYKISKTDGVREWKFFSSMPQGSARITMPKDQSACTTARVRSKSFLQVCCCVGSSTPRPEENHQVPTIKIHTISLGENGEEV,7.0
+Br.Oc1ccc2C(CCCCc2c1O)C1=NCCN1,MASPALAAALAAAAAEGPNGSDAGEWGSGGGANASGTDWGPPPGQYSAGAVAGLAAVVGFLIVFTVVGNVLVVIAVLTSRALRAPQNLFLVSLASADILVATLVMPFSLANELMAYWYFGQVWCGVYLALDVLFCTSSIVHLCAISLDRYWSVTQAVEYNLKRTPRRVKATIVAVWLISAVISFPPLVSFYRRPDGAAYPQCGLNDETWYILSSCIGSFFAPCLIMGLVYARIYRVAKLRTRTLSEKRGPAGPDGASPTTENGLGKAAGENGHCAPPRTEVEPDESSAAERRRRRGALRRGGRRREGAEGDTGSADGPGPGLAAEQGARTASRSPGPGGRLSRASSRSVEFFLSRRRRARSSVCRRKVAQAREKRFTFVLAVVMGVFVLCWFPFFFSYSLYGICREACQLPEPLFKFFFWIGYCNSSLNPVIYTVFNQDFRRSFKHILFRRRRRGFRQ,5.3979400086720375
+CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1,MELVPSARAELQSSPLVNLSDAFPSAFPSAGANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRTPCGRQEPGSLRRPRQATTRERVTACTPSDGPGGGAAA,9.040958607678906
+Fc1cccc(c1)N([C@@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,5.756961951313706
+COc1ncc(C)cc1-c1cccc2c(N)c(nnc12)C(=O)NC1CC1,MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDYTLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRLSLSFRLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFGRGPQRQKKLAEKTAKAKNDRSKSESNRVDAHGNILLTSLEVHNEMNEVSGGIGDTRNSAISFDNSGIQYRKQSMPREGHGRFLGDRSLPHKKTHLRRRSSQLKIKIPDLTDVNAIDRWSRIVFPFTFSLFNLVYWLYYVN,8.540607512240769
+COC(=O)Cn1nc(-c2cc(ccc2F)C(F)(F)F)c2cccc(C)c12,MTPMRKTNPLMKLINHSFIDLPTPSNISAWWNFGSLLGACLILQITTGLFLAMHYSPDASTAFSSIAHITRDVNYGWIIRYLHANGASMFFICLFLHIGRGLYYGSFLYSETWNIGIILLLATMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTDLVQWIWGGYSVDSPTLTRFFTFHFILPFIIAALATLHLLFLHETGSNNPLGITSHSDKITFHPYYTIKDALGLLLFLLSLMTLTLFSPDLLGDPDNYTLANPLNTPPHIKPEWYFLFAYTILRSVPNKLGGVLALLLSILILAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFTTILILMPTISLIENKMLKWA,5.981299501333757
+CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO,MAGCRELELTNGSNGGLEFNPMKEYMILSDAQQIAVAVLCTLMGLLSALENVAVLYLILSSQRLRRKPSYLFIGSLAGADFLASVIFACNFVIFHVFHGVDSRNIFLLKIGSVTMTFTASVGSLLLTAVDRYLCLCYPPTYKALVTRGRALVALGVMWVLSALISYLPLMGWTCCPSPCSELFPLIPNDYLLGWLLFIAILFSGIIYTYGYVLWKAHQHVASLAEHQDRQVPGIARMRLDVRLAKTLGLVMAVLLICWFPALALMGHSLVTTLSDKVKEAFAFCSMLCLVNSMINPIIYALRSGEIRSAAQHCLTGWKKYLQGLGSEGKEEAPKSSVTETEAEVKTTTGPGSRTPGCSNC,6.815308569182402
+Nc1ncnc2n([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12,MEDKLKKAKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRAEVSSGSSRGKMLSSIMEKGELVPLETVLDMLRDAMLAKVDSSNGFLIDGYPREVKQGEEFERKIAQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVISFYDKRGIVRKVNAEGSVDTVFSQVCTYLDSLK,1.431798275933005
+Oc1ccc([C@H]2NC=N[C@H]2c2ccc(O)cc2I)c(I)c1,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,5.7447274948966935
+Nc1ccc(cc1)-c1cc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1,MPPCQPQRPLLLLLLLLACQPQVPSAQVMDFLFEKWKLYGDQCHHNLSLLPPPTELVCNRTFDKYSCWPDTPANTTANISCPWYLPWHHKVQHRFVFKRCGPDGQWVRGPRGQPWRDASQCQMDGEEIEVQKEVAKMYSSFQVMYTVGYSLSLGALLLALAILGGLSKLHCTRNAIHANLFASFVLKASSVLVIDGLLRTRYSQKIGDDLSVSTWLSDGAVAGCRVAAVFMQYGIVANYCWLLVEGLYLHNLLGLATLPERSFFSLYLGIGWGAPMLFVVPWAVVKCLFENVQCWTSNDNMGFWWILRFPVFLAILINFFIFVRIVQLLVAKLRARQMHHTDYKFRLAKSTLTLIPLLGVHEVVFAFVTDEHAQGTLRSAKLFFDLFLSSFQGLLVAVLYCFLNKEVQSELRRRWHRWRLGKVLWEERNTSNHRASSSPGHGPPSKELQFGRGGGSQDSSAETPLAGGLPRLAESPF,5.853871964321762
+Nc1ncc(C2=CCNCC2)c2cc(oc12)-c1csc2cnccc12,MSTASAASSSSSSSAGEMIEAPSQVLNFEEIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTACDIQTHMTNNKGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQYSDEGQSNSATSTGSFMDIASTNTSNKSDTNMEQVPATNDTIKRLESKLLKNQAKQQSESGRLSLGASRGSSVESLPPTSEGKRMSADMSEIEARIAATTAYSKPKRGHRKTASFGNILDVPEIVISGNGQPRRRSIQDLTVTGTEPGQVSSRSSSPSVRMITTSGPTSEKPTRSHPWTPDDSTDTNGSDNSIPMAYLTLDHQLQPLAPCPNSKESMAVFEQHCKMAQEYMKVQTEIALLLQRKQELVAELDQDEKDQQNTSRLVQEHKKLLDENKSLSTYYQQCKKQLEVIRSQQQKRQGTS,4.627087997029894
+COC(=O)c1cccc(Oc2cccc(c2)-c2c(C)cnc3c(cccc23)C(F)(F)F)c1,SSPPQILPQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPMAPDPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,6.0
+Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,9.0268721464003
+COCc1cnc(Nc2ccc(OC)nc2)c(c1)-c1nc(C)nc(N)n1,MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLHVAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLDCLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA,8.045757490560675
+OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1,MCGSALAFFTAAFVCLQNDRRGPASFLWAAWVFSLVLGLGQGEDNRCASSNAASCARCLALGPECGWCVQEDFISGGSRSERCDIVSNLISKGCSVDSIEYPSVHVIIPTENEINTQVTPGEVSIQLRPGAEANFMLKVHPLKKYPVDLYYLVDVSASMHNNIEKLNSVGNDLSRKMAFFSRDFRLGFGSYVDKTVSPYISIHPERIHNQCSDYNLDCMPPHGYIHVLSLTENITEFEKAVHRQKISGNIDTPEGGFDAMLQAAVCESHIGWRKEAKRLLLVMTDQTSHLALDSKLAGIVVPNDGNCHLKNNVYVKSTTMEHPSLGQLSEKLIDNNINVIFAVQGKQFHWYKDLLPLLPGTIAGEIESKAANLNNLVVEAYQKLISEVKVQVENQVQGIYFNITAICPDGSRKPGMEGCRNVTSNDEVLFNVTVTMKKCDVTGGKNYAIIKPIGFNETAKIHIHRNCSCQCEDNRGPKGKCVDETFLDSKCFQCDENKCHFDEDQFSSESCKSHKDQPVCSGRGVCVCGKCSCHKIKLGKVYGKYCEKDDFSCPYHHGNLCAGHGECEAGRCQCFSGWEGDRCQCPSAAAQHCVNSKGQVCSGRGTCVCGRCECTDPRSIGRFCEHCPTCYTACKENWNCMQCLHPHNLSQAILDQCKTSCALMEQQHYVDQTSECFSSPSYLRIFFIIFIVTFLIGLLKVLIIRQVILQWNSNKIKSSSDYRVSASKKDKLILQSVCTRAVTYRREKPEEIKMDISKLNAHETFRCNF,9.301029995663981
+NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F,MLRGGRRGQLGWHSWAAGPGSLLAWLILASAGAAPCPDACCPHGSSGLRCTRDGALDSLHHLPGAENLTELYIENQQHLQHLELRDLRGLGELRNLTIVKSGLRFVAPDAFHFTPRLSRLNLSFNALESLSWKTVQGLSLQELVLSGNPLHCSCALRWLQRWEEEGLGGVPEQKLQCHGQGPLAHMPNASCGVPTLKVQVPNASVDVGDDVLLRCQVEGRGLEQAGWILTELEQSATVMKSGGLPSLGLTLANVTSDLNRKNVTCWAENDVGRAEVSVQVNVSFPASVQLHTAVEMHHWCIPFSVDGQPAPSLRWLFNGSVLNETSFIFTEFLEPAANETVRHGCLRLNQPTHVNNGNYTLLAANPFGQASASIMAAFMDNPFEFNPEDPIPVSFSPVDTNSTSGDPVEKKDETPFGVSVAVGLAVFACLFLSTLLLVLNKCGRRNKFGINRPAVLAPEDGLAMSLHFMTLGGSSLSPTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG,8.709965388637482
+Cc1nc2[C@H]3CCC[C@@H](Cc2c(n1)-c1ccc(F)cc1)N3C(=O)c1cccc(c1Cl)C(F)(F)F,MPACCSWNDVFQYETNKVTRIQSVNYGTIKWILHMTVFSYVSFALMSDKLYQRKEPLISSVHTKVKGVAEVTENVTEGGVTKLVHGIFDTADYTLPLQGNSFFVMTNYLKSEGQEQKLCPEYPSRGKQCHSDQGCIKGWMDPQSKGIQTGRCIPYDQKRKTCEIFAWCPAEEGKEAPRPALLRSAENFTVLIKNNIDFPGHNYTTRNILPGMNISCTFHKTWNPQCPIFRLGDIFQEIGENFTEVAVQGGIMGIEIYWDCNLDSWSHRCQPKYSFRRLDDKYTNESLFPGYNFRYAKYYKENGMEKRTLIKAFGVRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLATVCIDLIINTYASTCCRSRVYPSCKCCEPCAVNEYYYRKKCEPIVEPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSRLSLSLHHSPPIPGQPEEMQLLQIEAVPRSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY,7.779891911959945
+COC1(C2CCCC1CN(Cc1c[nH]c3ccccc13)C2)c1ccnc(c1)C(N)=O,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,9.0
+C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F,MGRKEEDDCSSWKKQTTNIRKTFIFMEVLGSGAFSEVFLVKQRLTGKLFALKCIKKSPAFRDSSLENEIAVLKKIKHENIVTLEDIYESTTHYYLVMQLVSGGELFDRILERGVYTEKDASLVIQQVLSAVKYLHENGIVHRDLKPENLLYLTPEENSKIMITDFGLSKMEQNGIMSTACGTPGYVAPEVLAQKPYSKAVDCWSIGVITYILLCGYPPFYEETESKLFEKIKEGYYEFESPFWDDISESAKDFICHLLEKDPNERYTCEKALSHPWIDGNTALHRDIYPSVSLQIQKNFAKSKWRQAFNAAAVVHHMRKLHMNLHSPGVRPEVENRPPETQASETSRPSSPEITITEAPVLDHSVALPALTQLPCQHGRRPTAPGGRSLNCLVNGSLHISSSLVPMHQGSLAAGPCGCCSSCLNIGSKGKSSYCSEPTLLKKANKKQNFKSEVMVPVKASGSSHCRAGQTGVCLIM,5.0
+CCOc1ccc(CC(=O)CNN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)C(=O)CC)cc1,MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA,7.050609993355087
+CCN(CC)CCOc1ccc(Nc2cc3n(CC)c(=O)c(cc3cn2)-c2c(F)cccc2F)nc1,MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,7.0
+ONC(=O)\C=C\c1cn(nn1)C(Cc1cccc(c1)-c1ccccc1)\C=C\c1ccccc1,MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV,6.394694953858891
+Cc1nc(sc1C(=O)NCc1ccc(cc1)-c1c(O)c(=O)c1=O)-c1ccc(cc1)C(F)(F)F,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,5.0
+CN1CCN(CC1)C(=O)c1ccc2n3CC[C@H]4[C@H]([C@H](c5cccc(Cl)c5F)[C@@]5(N4CC4CC4)C(=O)Nc4cc(Cl)ccc54)c3nc2c1,EQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSD,8.0
+CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr,MAPWPHKNGSLAFWSDAPTLDPSAANTSGLPGVPWAAALAGALLALATVGGNLLVITAIARTPRLQTITNVFVTSLATADLVVGLLVMPPGATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGTLVTKRRARAAVVLVWIVSATVSFAPIMSQWWRVGADAEAQECHSNPRCCSFASNMPYALLSSSVSFYLPLLVMLFVYARVFVVAKRQRRLLRRELGRFPPEESPRSPSRSPSPATVGTPTASDGVPSCGRRPARLLPLGEHRALRTLGLIMGIFSLCWLPFFLANVLRALVGPSLVPSGVFIALNWLGYANSAFNPLIYCRSPDFRDAFRRLLCSYGGRGPEEPRVVTFPASPVASRQNSPLNRFDGYEGERPFPT,8.698970004336019
+CC(NC(=O)C(=O)NCc1cccnc1)C(N1CCN(CC1)c1ccc(F)cc1)c1cccs1,MAVRELPGAWNFRDVADTATALRPGRLFRSSELSRLDDAGRATLRRLGITDVADLRSSREVARRGPGRVPDGIDVHLLPFPDLADDDADDSAPHETAFKRLLTNDGSNGESGESSQSINDAATRYMTDEYRQFPTRNGAQRALHRVVTLLAAGRPVLTHCFAGKDRTGFVVALVLEAVGLDRDVIVADYLRSNDSVPQLRARISEMIQQRFDTELAPEVVTFTKARLSDGVLGVRAEYLAAARQTIDETYGSLGGYLRDAGISQATVNRMRGVLLG,5.040958607678906
+[Br-],MTGHHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKCLLPASRHYWTYPGSLTTPPLSESVTWIVLREPICISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRA,2.9746941347352296
+Cc1ccc2N(CCCc2c1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKVGHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKSNRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQLKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKAQNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSGQLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPETSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLTGTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSPWGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLEHSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNKLEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPGTKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW,5.987162775294828
+C(N1CCC(CC1)\C=C/c1noc2ccccc12)c1ccccc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,6.6777807052660805
+COc1cc2CN(C)CCc2cc1O,MRGTPLLLVSLFSLLQDGDCRLANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIRLELSLSQLISVNEREQIMTTSIWLKQEWTDYRLAWNSSCYEGVNILRIPAKRVWLPDIVLYNNADGTYEVSVYTNVIVRSNGSIQWLPPAIYKSACKIEVKHFPFDQQNCTLKFRSWTYDHTEIDMVLKSPTAIMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDIPLIGKYLLFTMVLVTFSIVTTVCVLNVHHRSPSTHTMASWVKECFLHKLPTFLFMKRPGLEVSLVRVPHPSQLHLATADTAATSALGPTSPSNLYGSSMYFVNPVPAAPKSAVSSHTAGLPRDARLRSSGRFREDLQEALEGVSFIAQHLESDDRDQSVIEDWKFVAMVVDRLFLWVFVFVCILGTMGLFLPPLFQIHAPSKDS,3.0
+O[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1,MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRDGDAQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI,6.481486060122112
+FC(F)(F)c1ccccc1-c1cc2C(=O)c3ccccc3-c2nn1,MSNKCDVIVVGGGISGMAAAKLLHDCGLSVVVLEARDRVGGRTYTIRNKNVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHFVKGKSYAFRGPFPPVWNPITYLDYNNLWRTMDEMGQEIPSDAPWKAPLAEEWDYMTMKELLDKICWTNSTKQIATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFIGGSGQVSERIKDILGDRVKLERPVIHIDQTGENVVVKTLNHEIYEAKYVISAIPPVLGMKIHHSPPLPILRNQLITRVPLGSVIKCMVYYKEPFWRKKDFCGTMVIEGEEAPIAYTLDDTKPDGSCAAIMGFILAHKARKLVRLTKEERLRKLCELYAKVLNSQEALQPVHYEEKNWCEEQYSGGCYTAYFPPGILTQYGRVLRQPVGKIFFAGTETASHWSGYMEGAVEAGERAAREILHAIGKIPEDEIWQPEPESVDVPARPITNTFLERHLPSVPGLLKLLGLTTILSATALGFLAHKKGLFVRF,5.0
+CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)c1ccccc1,MSPAPRPPRCLLLPLLTLGTALASLGSAQSSSFSPEAWLQQYGYLPPGDLRTHTQRSPQSLSAAIAAMQKFYGLQVTGKADADTMKAMRRPRCGVPDKFGAEIKANVRRKRYAIQGLKWQHNEITFCIQNYTPKVGEYATYEAIRKAFRVWESATPLRFREVPYAYIREGHEKQADIMIFFAEGFHGDSTPFDGEGGFLAHAYFPGPNIGGDTHFDSAEPWTVRNEDLNGNDIFLVAVHELGHALGLEHSSDPSAIMAPFYQWMDTENFVLPDDDRRGIQQLYGGESGFPTKMPPQPRTTSRPSVPDKPKNPTYGPNICDGNFDTVAMLRGEMFVFKERWFWRVRNNQVMDGYPMPIGQFWRGLPASINTAYERKDGKFVFFKGDKHWVFDEASLEPGYPKHIKELGRGLPTDKIDAALFWMPNGKTYFFRGNKYYRFNEELRAVDSEYPKNIKVWEGIPESPRGSFMGSDEVFTYFYKGNKYWKFNNQKLKVEPGYPKSALRDWMGCPSGGRPDEGTEEETEVIIIEVDEEGGGAVSAAAVVLPVLLLLLVLAVGLAVFFFRRHGTPRRLLYCQRSLLDKV,7.251811972993799
+C[C@H](Nc1nccc(n1)S(C)=O)c1cc2cc(Cl)ccc2[nH]c1=O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,7.0
+Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1,MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAAVNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR,4.508078287413849
+Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc23)cc1,MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ,6.468521082957745
+COc1cc2nc(Nc3c(C)cccc3C)c3cncn3c2cc1OC,MGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATEGQYQPQP,8.619788758288394
+CCCOc1ccc(NC(=O)O\N=C\c2ccccc2)cc1,MVQYELWAALPGASGVALACCFVAAAVALRWSGRRTARGAVVRARQRQRAGLENMDRAAQRFRLQNPDLDSEALLALPLPQLVQKLHSRELAPEAVLFTYVGKAWEVNKGTNCVTSYLADCETQLSQAPRQGLLYGVPVSLKECFTYKGQDSTLGLSLNEGVPAECDSVVVHVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTVNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSSFCGICGLKPTGNRLSKSGLKGCVYGQEAVRLSVGPMARDVESLALCLRALLCEDMFRLDPTVPPLPFREEVYTSSQPLRVGYYETDNYTMPSPAMRRAVLETKQSLEAAGHTLVPFLPSNIPHALETLSTGGLFSDGGHTFLQNFKGDFVDPCLGDLVSILKLPQWLKGLLAFLVKPLLPRLSAFLSNMKSRSAGKLWELQHEIEVYRKTVIAQWRALDLDVVLTPMLAPALDLNAPGRATGAVSYTMLYNCLDFPAGVVPVTTVTAEDEAQMEHYRGYFGDIWDKMLQKGMKKSVGLPVAVQCVALPWQEELCLRFMREVERLMTPEKQSS,8.031517051446064
+CCNC(=O)c1c(C)ccc2nc(Cn3nc(cc3C(F)(F)F)C3CC3)cc(=O)n12,MSTMRLLTLALLFSCSVARAACDPKIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLNATSVTHKPNAIQMALSVCEDLISSQVYAILVSHPPTPNDHFTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYSWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEAKELEARVIILSASEDDAATVYRAAAMLNMTGSGYVWLVGEREISGNALRYAPDGILGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFANYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGETEKPRGYQMSTRLKIVTIHQEPFVYVKPTLSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFSPFGRFKVNSEEEEEDALTLSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLAAFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKRHKDARRKQMQLAFAAVNVWRKNLQDRKSGRAEPDPKKKATFRAITSTLASSFKRRRSSKDTSTGGGRGALQNQKDTVLPRRAIEREEGQLQLCSRHRES,4.790484985457369
+C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O,MEMSSEQLNGSQVWVSSPFDLNGSLGPSNGSNQTEPYYDMTSNAVLTFIYFVVCVVGLCGNTLVIYVILRYAKMKTITNIYILNLAIADELFMLGLPFLAMQVALVHWPFGKAICRVVMTVDGINQFTSIFCLTVMSIDRYLAVVHPIKSAKWRRPRTAKMINVAVWCVSLLVILPIMIYAGLRSNQWGRSSCTINWPGESGAWYTGFIIYAFILGFLVPLTIICLCYLFIIIKVKSSGIRVGSSKRKKSEKKVTRMVSIVVAVFIFCWLPFYIFNVSSVSVAISPTPALKGMFDFVVILTYANSCANPILYAFLSDNFKKSFQNVLCLVKVSGTEDGERSDSKQDKSRLNETTETQRTLLNGDLQTSI,8.08039897621589
+CN1CCN(CC1)c1nc2ccccc2c2CCCCc12,MPLCIPQVLLALFLSVLIAQGEGSRRRATQAHSTTQPALLRLSDHLLANYKKGVRPVRDWRKPTLVSIDVIMYAILNVDEKNQVLTTYIWYRQFWTDEFLQWTPEDFDNVTKLSIPTDSIWVPDILINEFVDVGKSPSIPYVYVHHQGEVQNYKPLQLVTACSLDIYNFPFDVQNCSLTFTSWLHTIQDINISLWRTPEEVRSDKSIFINQGEWELLGVFTKFQEFSIETSNSYAEMKFYVVIRRRPLFYAVSLLLPSIFLMVVDIVGFCLPPDSGERVSFKITLLLGYSVFLIIVSDTLPATAIGTPLIGVYFVVCMALLVISLAETIFIVQLVHKQDLQRPVPDWLRHLVLDRIAWLLCLGEQPMAHRPPATFQANKTDDCSAMGNHCSHVGSPQDLEKTSRSRDSPLPPPREASLAVRGLLQELSSIRHSLEKRDEMREVARDWLRVGYVLDRLLFRIYLLAVLAYSITLVTLWSIWHYS,10.009998764965339
+Cc1ccc(CCNC(=O)C2CCC(=O)N2Cc2cccnc2)cc1,MWCIVLFSLLAWVYAEPTMYGEILSPNYPQAYPSEVEKSWDIEVPEGYGIHLYFTHLDIELSENCAYDSVQIISGDTEEGRLCGQRSSNNPHSPIVEEFQVPYNKLQVIFKSDFSNEERFTGFAAYYVATDINECTDFVDVPCSHFCNNFIGGYFCSCPPEYFLHDDMKNCGVNCSGDVFTALIGEIASPNYPKPYPENSRCEYQIRLEKGFQVVVTLRREDFDVEAADSAGNCLDSLVFVAGDRQFGPYCGHGFPGPLNIETKSNALDIIFQTDLTGQKKGWKLRYHGDPMPCPKEDTPNSVWEPAKAKYVFRDVVQITCLDGFEVVEGRVGATSFYSTCQSNGKWSNSKLKCQPVDCGIPESIENGKVEDPESTLFGSVIRYTCEEPYYYMENGGGGEYHCAGNGSWVNEVLGPELPKCVPVCGVPREPFEEKQRIIGGSDADIKNFPWQVFFDNPWAGGALINEYWVLTAAHVVEGNREPTMYVGSTSVQTSRLAKSKMLTPEHVFIHPGWKLLEVPEGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTSSDYNLMDGDLGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVKVEKPTADAEAYVFTPNMICAGGEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCGTYGLYTRVKNYVDWIMKTMQENSTPRED,4.301029995663981
+Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl,MSDSVILRSIKKFGEENDGFESDKSYNNDKKSRLQDEKKGDGVRVGFFQLFRFSSSTDIWLMFVGSLCAFLHGIAQPGVLLIFGTMTDVFIDYDVELQELQIPGKACVNNTIVWTNSSLNQNMTNGTRCGLLNIESEMIKFASYYAGIAVAVLITGYIQICFWVIAAARQIQKMRKFYFRRIMRMEIGWFDCNSVGELNTRFSDDINKINDAIADQMALFIQRMTSTICGFLLGFFRGWKLTLVIISVSPLIGIGAATIGLSVSKFTDYELKAYAKAGVVADEVISSMRTVAAFGGEKREVERYEKNLVFAQRWGIRKGIVMGFFTGFVWCLIFLCYALAFWYGSTLVLDEGEYTPGTLVQIFLSVIVGALNLGNASPCLEAFATGRAAATSIFETIDRKPIIDCMSEDGYKLDRIKGEIEFHNVTFHYPSRPEVKILNDLNMVIKPGEMTALVGPSGAGKSTALQLIQRFYDPCEGMVTVDGHDIRSLNIQWLRDQIGIVEQEPVLFSTTIAENIRYGREDATMEDIVQAAKEANAYNFIMDLPQQFDTLVGEGGGQMSGGQKQRVAIARALIRNPKILLLDMATSALDNESEAMVQEVLSKIQHGHTIISVAHRLSTVRAADTIIGFEHGTAVERGTHEELLERKGVYFTLVTLQSQGNQALNEEDIKDATEDDMLARTFSRGSYQDSLRASIRQRSKSQLSYLVHEPPLAVVDHKSTYEEDRKDKDIPVQEEVEPAPVRRILKFSAPEWPYMLVGSVGAAVNGTVTPLYAFLFSQILGTFSIPDKEEQRSQINGVCLLFVAMGCVSLFTQFLQGYAFAKSGELLTKRLRKFGFRAMLGQDIAWFDDLRNSPGALTTRLATDASQVQGAAGSQIGMIVNSFTNVTVAMIIAFSFSWKLSLVILCFFPFLALSGATQTRMLTGFASRDKQALEMVGQITNEALSNIRTVAGIGKERRFIEALETELEKPFKTAIQKANIYGFCFAFAQCIMFIANSASYRYGGYLISNEGLHFSYVFRVISAVVLSATALGRAFSYTPSYAKAKISAARFFQLLDRQPPISVYNTAGEKWDNFQGKIDFVDCKFTYPSRPDSQVLNGLSVSISPGQTLAFVGSSGCGKSTSIQLLERFYDPDQGKVMIDGHDSKKVNVQFLRSNIGIVSQEPVLFACSIMDNIKYGDNTKEIPMERVIAAAKQAQLHDFVMSLPEKYETNVGSQGSQLSRGEKQRIAIARAIVRDPKILLLDEATSALDTESEKTVQVALDKAREGRTCIVIAHRLSTIQNADIIAVMAQGVVIEKGTHEELMAQKGAYYKLVTTGSPIS,4.899629454882437
+CNc1cc(Nc2cccn([C@@H]3CCCC[C@@H]3O)c2=O)nc2c(cnn12)C(=O)N[C@@H]1CC[C@H]1OC,GETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASD,9.221848749616356
+CCc1cnc(nc1NC(C)C)-c1ccccn1,MSFRAARLSMRNRRNDTLDSTRTLYSSASRSTDLSYSESDLVNFIQANFKKRECVFFTKDSKATENVCKCGYAQSQHMEGTQINQSEKWNYKKHTKEFPTDAFGDIQFETLGKKGKYIRLSCDTDAEILYELLTQHWHLKTPNLVISVTGGAKNFALKPRMRKIFSRLIYIAQSKGAWILTGGTHYGLMKYIGEVVRDNTISRSSEENIVAIGIAAWGMVSNRDTLIRNCDAEGYFLAQYLMDDFTRDPLYILDNNHTHLLLVDNGCHGHPTVEAKLRNQLEKYISERTIQDSNYGGKIPIVCFAQGGGKETLKAINTSIKNKIPCVVVEGSGQIADVIASLVEVEDALTSSAVKEKLVRFLPRTVSRLPEEETESWIKWLKEILECSHLLTVIKMEEAGDEIVSNAISYALYKAFSTSEQDKDNWNGQLKLLLEWNQLDLANDEIFTNDRRWESADLQEVMFTALIKDRPKFVRLFLENGLNLRKFLTHDVLTELFSNHFSTLVYRNLQIAKNSYNDALLTFVWKLVANFRRGFRKEDRNGRDEMDIELHDVSPITRHPLQALFIWAILQNKKELSKVIWEQTRGCTLAALGASKLLKTLAKVKNDINAAGESEELANEYETRAVELFTECYSSDEDLAEQLLVYSCEAWGGSNCLELAVEATDQHFIAQPGVQNFLSKQWYGEISRDTKNWKIILCLFIIPLVGCGFVSFRKKPVDKHKKLLWYYVAFFTSPFVVFSWNVVFYIAFLLLFAYVLLMDFHSVPHPPELVLYSLVFVLFCDEVRQWYVNGVNYFTDLWNVMDTLGLFYFIAGIVFRLHSSNKSSLYSGRVIFCLDYIIFTLRLIHIFTVSRNLGPKIIMLQRMLIDVFFFLFLFAVWMVAFGVARQGILRQNEQRWRWIFRSVIYEPYLAMFGQVPSDVDGTTYDFAHCTFTGNESKPLCVELDEHNLPRFPEWITIPLVCIYMLSTNILLVNLLVAMFGYTVGTVQENNDQVWKFQRYFLVQEYCSRLNIPFPFIVFAYFYMVVKKCFKCCCKEKNMESSVCCFKNEDNETLAWEGVMKENYLVKINTKANDTSEEMRHRFRQLDTKLNDLKGLLKEIANKIK,6.3979400086720375
+COc1cc(cc(OC)c1O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,3.853871964321762
+CN1C[C@H](N(C2CCN(CC2)C2(C)CCN(CC2)C(=O)c2c(C)cc(nc2C)C#N)C1=O)c1ccccc1,MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL,7.619788758288394
+CCOC(=O)C1C(c2ccccc2C(F)(F)F)c2c(N)c3CCCCc3nc2N=C1C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,4.0
+O=c1ccoc2cc(OCCCN3CCN(CC3)c3ccccn3)ccc12,MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQALEGQHRDMVRIPVGSGETFYKISKTDGVCEWKFFSSMPQGSARITVPKDQSACTTARVRSKSFLQVCCCVGSSAPRPEENHQVPTIKIHTISLGENGEEV,6.769551078621726
+COc1cc(F)ccc1-c1cc(cc(c1)C(F)(F)F)C(CC(O)=O)c1nnc(C)o1,APDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSPVVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLESPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGESYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGLLGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNLYAPCAGGVPSHFRYEKDTVVVQDLGNIFTRLPLKRMWHQALLRSGDKVRMDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVNLQYRRLYRSMNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQKMEVQRRPWLVKYGDSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAFTMFSRFLNKQPY,7.455931955649724
+CCC(CC)[C@H](NC(C)=O)[C@H]1[C@@H](C[C@@H]([C@H]1OC(=O)NCCCOC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)NC(N)=N,MNPNQKIITIGSICMVIGIVSLMLQIGNMISIWVSHSIQTGNQRQAEPISNTKFLTEKAVASVTLAGNSSLCPISGWAVYSKDNSIRIGSRGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPHRTLMSCPVGEAPSPYNSRFESVAWSASACHDGTSWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSSGQASYKIFKMEKGKVVKSVELDAPNYHYEECSCYPDAGEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGVFGDNPRPNDGTGSCGPVSPNGAYGVKGFSFKYGNGVWIGRTKSTNSRSGFEMIWDPNGWTGTDSSFSVKQDIVAITDWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKESTIWTSGSSISFCGVNSDTVSWSWPDGAELPFTIDK,7.136677139879544
+CCc1nn2c(cccc2c1N(CC1CC1)CC1CC1)-c1c(C)cc(C)cc1OC,MGGHPQLRLVKALLLLGLNPVSASLQDQHCESLSLASNISGLQCNASVDLIGTCWPRSPAGQLVVRPCPAFFYGVRYNTTNNGYRECLANGSWAARVNYSECQEILNEEKKSKVHYHVAVIINYLGHCISLVALLVAFVLFLRLRPGCTHWGDQADGALEVGAPWSGAPFQVRRSIRCLRNIIHWNLISAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTYSTDRLRKWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWFGKRPGVYTDYIYQGPMILVLLINFIFLFNIVRILMTKLRASTTSETIQYRKAVKATLVLLPLLGITYMLFFVNPGEDEVSRVVFIYFNSFLESFQGFFVSVFYCFLNSEVRSAIRKRWHRWQDKHSIRARVARAMSIPTSPTRVSFHSIKQSTAV,7.229147988357855
+CN1CC(c2ccc3cc[nH]c3c2)c2ccccc2C1,METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAVPSPGAGDDTRHSIPATTTTLVAELHQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETPTEIPCGDIRLNAV,8.193820026016112
+COc1cc(C)cc2c(cc(c(O)c12)-c1ccc2c(c(C)cc(OC)c2c1O)-c1c(O)cc(O)c2[C@@H](C)N[C@H](C)Cc12)-c1c(O)cc(O)c2[C@@H](C)N[C@H](C)Cc12,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,5.309803919971486
+CC(Cc1ccc(Oc2cc(nc(N)n2)N2CCN(Cc3cccc4ccccc34)CC2)cc1)(Oc1ccccc1)C(O)=O,MAVMKNYLLPILVLFLAYYYYSTNEEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVVSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTSLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKMTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMKEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKIMEFFSLRYYNKDMFVSN,5.6307841425898575
+Cc1cnc(C[C@@](O)([C@@H](N)COCCC2CC2)C(O)=O)cc1CCCC1CC1,MEPFTNDRLQLPRNMIENSMFEEEPDVVDLAKEPCLHPLEPDEVEYEPRGSRLLVRGLGEHEMEEDEEDYESSAKLLGMSFMNRSSGLRNSATGYRQSPDGACSVPSARTMVVCAFVIVVAVSVIMVIYLLPRCTFTKEGCHKKNQSIGLIQPFATNGKLFPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWNIILHSTGHNISRVTFMSAVSSQEKQAEILEYAYHGQIAIVAPEALLAGHNYTLKIEYSANISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCFDEPAFKATFIIKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMSTYLVAFIVGEMKNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFEIQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVTKIIAHELAHQWFGNLVTMKWWNDLWLNEGFATFMEYFSLEKIFKELSSYEDFLDARFKTMKKDSLNSSHPISSSVQSSEQIEEMFDSLSYFKGSSLLLMLKTYLSEDVFQHAVVLYLHNHSYASIQSDDLWDSFNEVTNQTLDVKRMMKTWTLQKGFPLVTVQKKGKELFIQQERFFLNMKPEIQPSDTSYLWHIPLSYVTEGRNYSKYQSVSLLDKKSGVINLTEEVLWVKVNINMNGYYIVHYADDDWEALIHQLKINPYVLSDKDRANLINNIFELAGLGKVPLKRAFDLINYLGNENHTAPITEALFQTDLIYNLLEKLGYMDLASRLVTRVFKLLQNQIQQQTWTDEGTPSMRELRSALLEFACTHNLGNCSTTAMKLFDDWMASNGTQSLPTDVMTTVFKVGAKTDKGWSFLLGKYISIGSEAEKNKILEALASSEDVRKLYWLMKSSLNGDNFRTQKLSFIIRTVGRHFPGHLLAWDFVKENWNKLVQKFPLGSYTIQNIVAGSTYLFSTKTHLSEVQAFFENQSEATFRLRCVQEALEVIQLNIQWMEKNLKSLTWWL,7.468521082957745
+OC[C@@H]1CNC[C@H](O)[C@@H]1O,MELPWTALFLSTVLLGLSCQGSDWESDRNFISAAGPLTNDLVLNLNYPPGKQGSDVVSGNTDHLLCQQPLPSFLSQYFSSLRASQVTHYKVLLSWAQLLPTGSSKNPDQEAVQCYRQLLQSLKDAQLEPMVVLCHQTPPTSSAIQREGAFADLFADYATLAFQSFGDLVEIWFTFSDLEKVIMDLPHKDLKASALQTLSNAHRRAFEIYHRKFSSQGGKLSVVLKAEDIPELLPDPALAALVQGSVDFLSLDLSYECQSVATLPQKLSELQNLEPKVKVFIYTLKLEDCPATGTSPSSLLISLLEAINKDQIQTVGFDVNAFLSCTSNSEESPSCSLTDSLALQTEQQQETAVPSSPGSAYQRVWAAFANQSREERDAFLQDVFPEGFLWGISTGAFNVEGGWAEGGRGPSIWDHYGNLNAAEGQATAKVASDSYHKPASDVALLRGIRAQVYKFSISWSGLFPLGQKSTPNRQGVAYYNKLIDRLLDSHIEPMATLFHWDLPQALQEQGGWQNESVVEAFLDYAAFCFSTFGDRVKLWVTFHEPWVMSYAGYGTGQHAPAISDPGMASFKVAHLILKAHARTWHLYDLHHRLQQQGRVGIVLNSDLAEPLDRKSPQDLAAAERFLHFMLGWFAHPIFVDGDYPTTSAQIQHINQQCGHPLAQLPEFTEAEKRLLKGSADFLGLSHYTSRLISKAGRQTCTSSYDNIGGFSQHVDPEWPQTASPWIRVVPWGIRRLLRFASMEYTKGKLPIFLAGNGMPVGEEADLFDDSVRVNYFNWYINEVLKAVKEDLVDVRSYIVRSLIDGYEGPLGFSQRFGLYHVNFNDSSRPRTPRKSAYLFTSIIEKNGFSAKKVKRNPLPVRADFTSRARVTDSLPSEVPSKAKISVEKFSKQPRFERDLFYDGRFRDDFLWGVSSSPYQIEGGWNADGKGPSIWDNFTHTPGNGVKDNATGDVACDSYHQLDADLNILRTLKVKSYRFSISWSRIFPTGRNSTINKQGVDYYNRLIDSLVDNNIFPMVTLFHWDLPQALQDIGGWENPSLIELFDSYADYCFKTFGDRVKFWMTFNEPWCHVVLGYSSGIFPPSVQEPGWLPYKVSHIVIKAHARVYHTYDEKYRSEQKGVISLSLNTHWAEPKDPGLQRDVEAADRMLQFTMGWFAHPIFKNGDYPDVMKWTVGNRSELQHLASSRLPTFTEEEKNYVRGTADVFCHNTYTSVFVQHSTPRLNPPSYDDDMELKLIEMNSSTGVMHQDVPWGTRRLLNWIKEEYGNIPIYITENGQGLENPTLDDTERIFYHKTYINEALKAYKLDGVDLRGYSAWTLMDDFEWLLGYTMRFGLYYVDFNHVSRPRTARASARYYPDLIANNGMPLAREDEFLYGEFPKGFIWSAASASYQVEGAWRADGKGLSIWDTFSHTPLRIGNDDNGDVACDSYHKIAEDVVALQNLGVSHYRFSIAWSRILPDGTTKFINEAGLSYYVRFIDALLAAGITPQVTIYHWDLPQALQDVGGWENETIVQRFKEYADVLFQRLGDRVKFWITLNEPFVIAAQGYGTGVSAPGISFRPGTAPYIAGHNLIKAHAEAWHLYNDVYRARQGGTISITISSDWGEPRDPTNREHVEAARSYVQFMGGWFAHPIFKNGDYPEVMKTRIRDRSLGAGLNKSRLPEFTESEKSRIKGTFDFFGFNHNTTVLAYNLDYPAAFSSFDADRGVASIADSSWPVSGSFWLKVTPFGFRRILNWLKEEYNNPPIYVTENGVSRRGEPELNDTDRIYYLRSYINEALKAVHDKVDLRGYTVWSIMDNFEWATGFAERFGVHFVNRSDPSLPRIPRASAKFYATIVRCNGFPDPAQGPHPCLQQPEDAAPTASPVQSEVPFLGLMLGIAEAQTALYVLFALLLLGACSLAFLTYNTGRRSKQGNAQPSQHQLSPISSF,4.045757490560675
+NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccc(Cl)cc1)-c1ccc(Br)cc1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,7.045757490560675
+Cc1noc(C)c1-c1ccc2nc(N3CC[C@H](N)C3)n3[C@H](COc1c23)c1ccccn1,MRRKGRCHRGSAARHPSSPCSVKHSPTRETLTYAQAQRMVEIEIEGRLHRISIFDPLEIILEDDLTAQEMSECNSNKENSERPPVCLRTKRHKNNRVKKKNEALPSAHGTPASASALPEPKVRIVEYSPPSAPRRPPVYYKFIEKSAEELDNEVEYDMDEEDYAWLEIVNEKRKGDCVPAVSQSMFEFLMDRFEKESHCENQKQGEQQSLIDEDAVCCICMDGECQNSNVILFCDMCNLAVHQECYGVPYIPEGQWLCRHCLQSRARPADCVLCPNKGGAFKKTDDDRWGHVVCALWIPEVGFANTVFIEPIDGVRNIPPARWKLTCYLCKQKGVGACIQCHKANCYTAFHVTCAQKAGLYMKMEPVKELTGGGTTFSVRKTAYCDVHTPPGCTRRPLNIYGDVEMKNGVCRKESSVKTVRSTSKVRKKAKKAKKALAEPCAVLPTVCAPYIPPQRLNRIANQVAIQRKKQFVERAHSYWLLKRLSRNGAPLLRRLQSSLQSQRSSQQRENDEEMKAAKEKLKYWQRLRHDLERARLLIELLRKREKLKREQVKVEQVAMELRLTPLTVLLRSVLDQLQDKDPARIFAQPVSLKEVPDYLDHIKHPMDFATMRKRLEAQGYKNLHEFEEDFDLIIDNCMKYNARDTVFYRAAVRLRDQGGVVLRQARREVDSIGLEEASGMHLPERPAAAPRRPFSWEDVDRLLDPANRAHLGLEEQLRELLDMLDLTCAMKSSGSRSKRAKLLKKEIALLRNKLSQQHSQPLPTGPGLEGFEEDGAALGPEAGEEVLPRLETLLQPRKRSRSTCGDSEVEEESPGKRLDAGLTNGFGGARSEQEPGGGLGRKATPRRRCASESSISSSNSPLCDSSFNAPKCGRGKPALVRRHTLEDRSELISCIENGNYAKAARIAAEVGQSSMWISTDAAASVLEPLKVVWAKCSGYPSYPALIIDPKMPRVPGHHNGVTIPAPPLDVLKIGEHMQTKSDEKLFLVLFFDNKRSWQWLPKSKMVPLGIDETIDKLKMMEGRNSSIRKAVRIAFDRAMNHLSRVHGEPTSDLSDID,7.0
+Clc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccc2)cc1Cl,MAVESRSRVTSKLVKAHRAMLNSVTQEDLKVDRLPGADYPNPSKKYSSRTEFRDKTDYIMYNPRPRDEPSSENPVSVSPLLCELAAARSRIHFNPTETTIGIVTCGGICPGLNDVIRSITLTGINVYNVKRVIGFRFGYWGLSKKGSQTAIELHRGRVTNIHHYGGTILGSSRGPQDPKEMVDTLERLGVNILFTVGGDGTQRGALVISQEAKRRGVDISVFGVPKTIDNDLSFSHRTFGFQTAVEKAVQAIRAAYAEAVSANYGVGVVKLMGRDSGFIAAQAAVASAQANICLVPENPISEQEVMSLLERRFCHSRSCVIIVAEGFGQDWGRGSGGYDASGNKKLIDIGVILTEKVKAFLKANKSRYPDSTVKYIDPSYMIRACPPSANDALFCATLATLAVHEAMAGATGCIIAMRHNNYILVPIKVATSVRRVLDLRGQLWRQVREITVDLGSDVRLARKLEIRRELEAINRNRDRLHEELAKL,4.787812395596042
+CCOC(=O)c1cc2cc(NC(C)=O)ccc2[nH]1,MSPAPRPPRCLLLPLLTLGTALASLGSAQSSSFSPEAWLQQYGYLPPGDLRTHTQRSPQSLSAAIAAMQKFYGLQVTGKADADTMKAMRRPRCGVPDKFGAEIKANVRRKRYAIQGLKWQHNEITFCIQNYTPKVGEYATYEAIRKAFRVWESATPLRFREVPYAYIREGHEKQADIMIFFAEGFHGDSTPFDGEGGFLAHAYFPGPNIGGDTHFDSAEPWTVRNEDLNGNDIFLVAVHELGHALGLEHSSDPSAIMAPFYQWMDTENFVLPDDDRRGIQQLYGGESGFPTKMPPQPRTTSRPSVPDKPKNPTYGPNICDGNFDTVAMLRGEMFVFKERWFWRVRNNQVMDGYPMPIGQFWRGLPASINTAYERKDGKFVFFKGDKHWVFDEASLEPGYPKHIKELGRGLPTDKIDAALFWMPNGKTYFFRGNKYYRFNEELRAVDSEYPKNIKVWEGIPESPRGSFMGSDEVFTYFYKGNKYWKFNNQKLKVEPGYPKSALRDWMGCPSGGRPDEGTEEETEVIIIEVDEEGGGAVSAAAVVLPVLLLLLVLAVGLAVFFFRRHGTPRRLLYCQRSLLDKV,3.3010299956639813
+COc1cc(OC)c(Cl)c(N2Cc3cnc(N[C@@H]4CCCC[C@@H]4NC(=O)C=C)nc3N(Cc3cnn(C)c3)C2=O)c1Cl,MRLLLALLGVLLSVPGPPVLSLEASEEVELEPCLAPSLEQQEQELTVALGQPVRLCCGRAERGGHWYKEGSRLAPAGRVRGWRGRLEIASFLPEDAGRYLCLARGSMIVLQNLTLITGDSLTSSNDDEDPKSHRDPSNRHSYPQQAPYWTHPQRMEKKLHAVPAGNTVKFRCPAAGNPTPTIRWLKDGQAFHGENRIGGIRLRHQHWSLVMESVVPSDRGTYTCLVENAVGSIRYNYLLDVLERSPHRPILQAGLPANTTAVVGSDVELLCKVYSDAQPHIQWLKHIVINGSSFGADGFPYVQVLKTADINSSEVEVLYLRNVSAEDAGEYTCLAGNSIGLSYQSAWLTVLPEEDPTWTAAAPEARYTDIILYASGSLALAVLLLLAGLYRGQALHGRHPRPPATVQKLSRFPLARQFSLESGSSGKSSSSLVRGVRLSSSGPALLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSEEYLDLRLTFGPYSPSGGDASSTCSSSDSVFSHDPLPLGSSSFPFGSGVQT,7.0
+CC(C(O)=O)n1cnc2ccccc2c1=O,MAELSEEALLSVLPTIRVPKAGDRVHKDECAFSFDTPESEGGLYICMNTFLGFGKQYVERHFNKTGQRVYLHLRRTRRPKEEDPATGTGDPPRKKPTRLAIGVEGGFDLSEEKFELDEDVKIVILPDYLEIARDGLGGLPDIVRDRVTSAVEALLSADSASRKQEVQAWDGEVRQVSKHAFSLKQLDNPARIPPCGWKCSKCDMRENLWLNLTDGSILCGRRYFDGSGGNNHAVEHYRETGYPLAVKLGTITPDGADVYSYDEDDMVLDPSLAEHLSHFGIDMLKMQKTDKTMTELEIDMNQRIGEWELIQESGVPLKPLFGPGYTGIRNLGNSCYLNSVVQVLFSIPDFQRKYVDKLEKIFQNAPTDPTQDFSTQVAKLGHGLLSGEYSKPVPESGDGERVPEQKEVQDGIAPRMFKALIGKGHPEFSTNRQQDAQEFFLHLINMVERNCRSSENPNEVFRFLVEEKIKCLATEKVKYTQRVDYIMQLPVPMDAALNKEELLEYEEKKRQAEEEKMALPELVRAQVPFSSCLEAYGAPEQVDDFWSTALQAKSVAVKTTRFASFPDYLVIQIKKFTFGLDWVPKKLDVSIEMPEELDISQLRGTGLQPGEEELPDIAPPLVTPDEPKGSLGFYGNEDEDSFCSPHFSSPTSPMLDESVIIQLVEMGFPMDACRKAVYYTGNSGAEAAMNWVMSHMDDPDFANPLILPGSSGPGSTSAAADPPPEDCVTTIVSMGFSRDQALKALRATNNSLERAVDWIFSHIDDLDAEAAMDISEGRSAADSISESVPVGPKVRDGPGKYQLFAFISHMGTSTMCGHYVCHIKKEGRWVIYNDQKVCASEKPPKDLGYIYFYQRVAS,4.075720713938118
+NCCNS(=O)(=O)c1ccc(-c2ccnc(N)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,8.847711655616944
+O=C1NC(=O)C2=C1c1cn(CCO[C@H](CNCc3ccccc3)CCn3cc2c2ccccc32)c2ccccc12,MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,4.0
+Brc1c(Br)c(Br)c2n(CC#N)cnc2c1Br,MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ,5.896196279044043
+CCOCCN([C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1)C(=O)Cc1ccc(cc1)-c1ccccc1,MVLEVSDHQVLNDAEVAALLENFSSSYDYGENESDSCCTSPPCPQDFSLNFDRAFLPALYSLLFLLGLLGNGAVAAVLLSRRTALSSTDTFLLHLAVADTLLVLTLPLWAVDAAVQWVFGSGLCKVAGALFNINFYAGALLLACISFDRYLNIVHATQLYRRGPPARVTLTCLAVWGLCLLFALPDFIFLSAHHDERLNATHCQYNFPQVGRTALRVLQLVAGFLLPLLVMAYCYAHILAVLLVSRGQRRLRAMRLVVVVVVAFALCWTPYHLVVLVDILMDLGALARNCGRESRVDVAKSVTSGLGYMHCCLNPLLYAFVGVKFRERMWMLLLRLGCPNQRGLQRQPSSSRRDSSWSETSEASYSGL,8.045757490560675
+Clc1ccc(cc1)C(=O)CCC(=O)OCC(=O)NCc1ccco1,MADFDTYDDRAYSSFGGGRGSRGSAGGHGSRSQKELPTEPPYTAYVGNLPFNTVQGDIDAIFKDLSIRSVRLVRDKDTDKFKGFCYVEFDEVDSLKEALTYDGALLGDRSLRVDIAEGRKQDKGGFGFRKGGPDDRGMGSSRESRGGWDSRDDFNSGFRDDFLGGRGGSRPGDRRTGPPMGSRFRDGPPLRGSNMDFREPTEEERAQRPRLQLKPRTVATPLNQVANPNSAIFGGARPREEVVQKEQE,4.954872693431973
+COc1ccccc1C#Cc1ccc(cc1)C(=O)N1[C@@H](CS[C@@H]1c1ccccc1Cl)C(O)=O,MLPDWKSSLILMAYIIIFLTGLPANLLALRAFVGRIRQPQPAPVHILLLSLTLADLLLLLLLPFKIIEAASNFRWYLPKVVCALTSFGFYSSIYCSTWLLAGISIERYLGVAFPVQYKLSRRPLYGVIAALVAWVMSFGHCTIVIIVQYLNTTEQVRSGNEITCYENFTDNQLDVVLPVRLELCLVLFFIPMAVTIFCYWRFVWIMLSQPLVGAQRRRRAVGLAVVTLLNFLVCFGPYNVSHLVGYHQRKSPWWRSIAVVFSSLNASLDPLLFYFSSSVVRRAFGRGLQVLRNQGSSLLGRRGKDTAEGTNEDRGVGQGEGMPSSDFTTE,4.799998134593398
+CN(C)N\N=C1\N=CN=C1C(N)=O,MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS,5.0
+CC(C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O,MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEFCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,7.97469413473523
+Oc1cc(Sc2nnnn2C2CCCCC2)c(O)n1-c1ccccc1,MTMITPSFPGNSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLVWCQK,4.176525770829699
+FC(F)(F)C(OC(=O)N1CCN(Cc2ccc(cc2)N2CCCC2)CC1)C(F)(F)F,MVLSEVWTALSGLSGVCLACSLLSAAVVLRWTRSQTARGAVTRARQKQRAGLETMDKAVQRFRLQNPDLDSEALLALPLLQLVQKLQSGELSPEAVLFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHASTLGLSLNEGVTSESDCVVVQVLKLQGAVPFVHTNVPQSMLSYDCSNPLFGQTMNPWKPSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKSCVYGQTAVQLSVGPMARDVDSLALCMKALLCEDLFRLDSTIPPLPFREEIYRSSRPLRVGYYETDNYTMPTPAMRRAVMETKQSLEAAGHTLVPFLPNNIPYALEVLSAGGLFSDGGCSFLQNFKGDFVDPCLGDLVLVLKLPRWFKKLLSFLLKPLFPRLAAFLNSMCPRSAEKLWELQHEIEMYRQSVIAQWKAMNLDVVLTPMLGPALDLNTPGRATGAISYTVLYNCLDFPAGVVPVTTVTAEDDAQMEHYKGYFGDMWDNILKKGMKKGIGLPVAVQCVALPWQEELCLRFMREVERLMTPEKRPS,5.0
+CC1(CC1)Oc1ccc2[nH]nc(-c3cc(ncn3)N3CC[C@@H](N)C3)c2c1,HSDSISSLASEREYITSLDLSANELRDIDALSQKCCISVHLEHLEKLELHQNALTSFPQQLCETLKSLTHLDLHSNKFTSFPSYLLKMSCIANLDVSRNDIGPSVVLDPTVKCPTLKQFNLSYNQLSFVPENLTDVVEKLEQLILEGNKISGICSPLRLKELKILNLSKNHISSLSENFLEACPKVESFSARMNFLAAMPFLPPSMTILKLSQNKFSCIPEAILNLPHLRSLDMSSNDIQYLPGPAHWKSLNLRELLFSHNQISILDLSEKAYLWSRVEKLHLSHNKLKEIPPEIGCLENLTSLDVSYNLELRSFPNEMGKLSKIWDLPLDELHLNFDFKHIGCKAKDIIRFLQQRLKKAVPYNRMKLMIVGNTGSGKTTLLQQLMKTKKSDLGMQSATVGIDVKDWPIQIRDKRKRDLVLNVWDFAGREEFYSTHPHFMTQRALYLAVYDLSKGQAEVDAMKPWLFNIKARASSSPVILVGTHLDVSDEKQRKACMSKITKELLNKRGFPAIRDYHFVNATEESDALAKLRKTIINESLNFKIRDQLVVGQLIPDCYVELEKIILSERKNVPIEFPVIDRKRLLQLVRENQLQLDENELPHAVHFLNESGVLLHFQDPALQLSDLYFVEPKWLCKIMAQILTVKVEGCPKHPKGIISRRDVEKFLSKKRKFPKNYMSQYFKLLEKFQIALPIGEEYLLVPSSLSDHRPVIELPHCENSEIIIRLYEMPYFPMGFWSRLINRLLEISPYMLSGRERALRPNRMYWRQGIYLNWSPEAYCLVGSEVLDNHPESFLKITVPSCRKGCILLGQVVDHIDSLMEEWFPGLLEIDICGEGETLLKKWALYSFNDGEEHQKILLDDLMKKAEEGDLLVNPDQPR,8.701146923590294
+C[C@H]1CN2CC(=O)Nc3ccc(C[C@H](NC(=O)[C@@H](Cc4ccc(CNC(=O)CN1C[C@@H]2C)cc4)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N)cc3,MEHKEVVLLLLLFLKSGQGEPLDDYVNTQGASLFSVTKKQLGAGSIEECAAKCEEDEEFTCRAFQYHSKEQQCVIMAENRKSSIIIRMRDVVLFEKKVYLSECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHPSEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILECEEECMHCSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRELRPWCFTTDPNKRWELCDIPRCTTPPPSSGPTYQCLKGTGENYRGNVAVTVSGHTCQHWSAQTPHTHNRTPENFPCKNLDENYCRNPDGKRAPWCHTTNSQVRWEYCKIPSCDSSPVSTEQLAPTAPPELTPVVQDCYHGDGQSYRGTSSTTTTGKKCQSWSSMTPHRHQKTPENYPNAGLTMNYCRNPDADKGPWCFTTDPSVRWEYCNLKKCSGTEASVVAPPPVVLLPDVETPSEEDCMFGNGKGYRGKRATTVTGTPCQDWAAQEPHRHSIFTPETNPRAGLEKNYCRNPDGDVGGPWCYTTNPRKLYDYCDVPQCAAPSFDCGKPQVEPKKCPGRVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN,8.769551078621726
+COc1cc(Cl)cc(C(c2c([nH]c3ccccc23)C(O)=O)c2c([nH]c3ccccc23)C(O)=O)c1O,MAGAQPGVHALQLEPPTVVETLRRGSKFIKWDEETSSRNLVTLRVDPNGFFLYWTGPNMEVDTLDISSIRDTRTGRYARLPKDPKIREVLGFGGPDARLEEKLMTVVSGPDPVNTVFLNFMAVQDDTAKVWSEELFKLAMNILAQNASRNTFLRKAYTKLKLQVNQDGRIPVKNILKMFSADKKRVETALESCGLKFNRSESIRPDEFSLEIFERFLNKLCLRPDIDKILLEIGAKGKPYLTLEQLMDFINQKQRDPRLNEVLYPPLRPSQARLLIEKYEPNQQFLERDQMSMEGFSRYLGGEENGILPLEALDLSTDMTQPLSAYFINSSHNTYLTAGQLAGTSSVEMYRQALLWGCRCVELDVWKGRPPEEEPFITHGFTMTTEVPLRDVLEAIAETAFKTSPYPVILSFENHVDSAKQQAKMAEYCRSIFGDALLIEPLDKYPLAPGVPLPSPQDLMGRILVKNKKRHRPSAGGPDSAGRKRPLEQSNSALSESSAATEPSSPQLGSPSSDSCPGLSNGEEVGLEKPSLEPQKSLGDEGLNRGPYVLGPADREDEEEDEEEEEQTDPKKPTTDEGTASSEVNATEEMSTLVNYIEPVKFKSFEAARKRNKCFEMSSFVETKAMEQLTKSPMEFVEYNKQQLSRIYPKGTRVDSSNYMPQLFWNVGCQLVALNFQTLDVAMQLNAGVFEYNGRSGYLLKPEFMRRPDKSFDPFTEVIVDGIVANALRVKVISGQFLSDRKVGIYVEVDMFGLPVDTRRKYRTRTSQGNSFNPVWDEEPFDFPKVVLPTLASLRIAAFEEGGKFVGHRILPVSAIRSGYHYVCLRNEANQPLCLPALLIYTEASDYIPDDHQDYAEALINPIKHVSLMDQRARQLAALIGESEAQAGQETCQDTQSQQLGSQPSSNPTPSPLDASPRRPPGPTTSPASTSLSSPGQRDDLIASILSEVAPTPLDELRGHKALVKLRSRQERDLRELRKKHQRKAVTLTRRLLDGLAQAQAEGRCRLRPGALGGAADVEDTKEGEDEAKRYQEFQNRQVQSLLELREAQVDAEAQRRLEHLRQALQRLREVVLDANTTQFKRLKEMNEREKKELQKILDRKRHNSISEAKMRDKHKKEAELTEINRRHITESVNSIRRLEEAQKQRHDRLVAGQQQVLQQLAEEEPKLLAQLAQECQEQRARLPQEIRRSLLGEMPEGLGDGPLVACASNGHAPGSSGHLSGADSESQEENTQL,3.91197737447423
+COc1ccc(Nc2nc(cn3ccnc23)-c2ccc3NC(=O)COc3c2)cc1OC,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,6.774690718274137
+CC(C)[C@H](CO)NCc1nc(ccc1F)-c1cccc(F)c1,MKAHPKEMVPLMGKRVAAPSGNPAILPEKRPAEITPTKKSAHFFLEIEGFEPNPTVAKTSPPVFSKPMDSNIRQCISGNCDDMDSPQSPQDDVTETPSNPNSPSAQLAKEEQRRKKRRLKKRIFAAVSEGCVEELVELLVELQELCRRRHDEDVPDFLMHKLTASDTGKTCLMKALLNINPNTKEIVRILLAFAEENDILGRFINAEYTEEAYEGQTALNIAIERRQGDIAALLIAAGADVNAHAKGAFFNPKYQHEGFYFGETPLALAACTNQPEIVQLLMEHEQTDITSRDSRGNNILHALVTVAEDFKTQNDFVKRMYDMILLRSGNWELETTRNNDGLTPLQLAAKMGKAEILKYILSREIKEKRLRSLSRKFTDWAYGPVSSSLYDLTNVDTTTDNSVLEITVYNTNIDNRHEMLTLEPLHTLLHMKWKKFAKHMFFLSFCFYFFYNITLTLVSYYRPREEEAIPHPLALTHKMGWLQLLGRMFVLIWAMCISVKEGIAIFLLRPSDLQSILSDAWFHFVFFIQAVLVILSVFLYLFAYKEYLACLVLAMALGWANMLYYTRGFQSMGMYSVMIQKVILHDVLKFLFVYIVFLLGFGVALASLIEKCPKDNKDCSSYGSFSDAVLELFKLTIGLGDLNIQQNSKYPILFLFLLITYVILTFVLLLNMLIALMGETVENVSKESERIWRLQRARTILEFEKMLPEWLRSRFRMGELCKVAEDDFRLCLRINEVKWTEWKTHVSFLNEDPGPVRRTDFNKIQDSSRNNSKTTLNAFEEVEEFPETSV,6.0915149811213505
+NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Br)c1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,8.301029995663981
+Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N[C@H]2CCOC2)ccc1F,MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV,5.0
+Oc1cc(Cc2cccc(c2)C(F)(F)F)n[nH]c1=O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,7.638272163982407
+NC(=O)CCCN1CCN(Cc2cccc(c2)C(=O)NCC(O)CN2CCc3ccccc3C2)CC1,MHHHHHHRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE,7.0
+COC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2ccnc2C)cc1)C(O)=O,MAEDSESAASQQSLELDDQDTCGIDGDNEEETEHAKGSPGGYLGAKKKKKKQKRKKEKPNSGGTKSDSASDSQEIKIQQPSKNPSVPMQKLQDIQRAMELLSACQGPARNIDEAAKHRYQFWDTQPVPKLDEVITSHGAIEPDKDNVRQEPYSLPQGFMWDTLDLSDAEVLKELYTLLNENYVEDDDNMFRFDYSPEFLLWALRPPGWLLQWHCGVRVSSNKKLVGFISAIPANIRIYDSVKKMVEINFLCVHKKLRSKRVAPVLIREITRRVNLEGIFQAVYTAGVVLPKPIATCRYWHRSLNPRKLVEVKFSHLSRNMTLQRTMKLYRLPDVTKTSGLRPMEPKDIKSVRELINTYLKQFHLAPVMDEEEVAHWFLPREHIIDTFVVESPNGKLTDFLSFYTLPSTVMHHPAHKSLKAAYSFYNIHTETPLLDLMSDALILAKSKGFDVFNALDLMENKTFLEKLKFGIGDGNLQYYLYNWRCPGTDSEKVGLVLQ,4.6439741428068775
+CN1c2ccccc2C(F)(F)CC(NC(=O)c2nnc(Cc3ccccc3)[nH]2)C1=O,MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLCFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMCYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAICEQQLIMCIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLEESVEEDVKSLKKEYSNENAVVKRMQSLQLDCVAVPSSRSNSATEQPGSLHSSQGLGMGPVEESWFAPSLEHPQEENEPSLQSKLQDEANYHLYGSRMDRQTKQQPRQNVAYNREEERRRRVSHDPFAQQRPYENFQNTEGKGTAYSSAASHGNAVHQPSGLTSQPQVLYQNNGLYSSHGFGTRPLDPGTAGPRVWYRPIPSHMPSLHNIPVPETNYLGNTPTMPFSSLPPTDESIKYTIYNSTGIQIGAYNYMEIGGTSSSLLDSTNTNFKEEPAAKYQAIFDNTTSLTDKHLDPIRENLGKHWKNCARKLGFTQSQIDEIDHDYERDGLKEKVYQMLQKWVMREGIKGATVGKLAQALHQCSRIDLLSSLIYVSQN,6.301029995663981
+O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,6.5934598195660445
+CC(C)N1[C@@H]([C@H](C[C@](C)(Cc2noc(=O)[nH]2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1,MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDIEQWFTEDPGPDEAPRMPEAAPPVAPAPAAPTPA,7.522878745280337
+COc1cc(CO)c(cc1Cl)-c1cn2ccc(cc2n1)N1CCC(CO)CC1,MAAVGAEARGAWCVPCLVSLDTLQELCRKEKLTCKSIGITKRNLNNYEVEYLCDYKVVKDMEYYLVKWKGWPDSTNTWEPLQNLKCPLLLQQFSNDKHNYLSQVKKGKAITPKDNNKTLKPAIAEYIVKKAKQRIALQRWQDELNRRKNHKGMIFVENTVDLEGPPSDFYYINEYKPAPGISLVNEATFGCSCTDCFFQKCCPAEAGVLLAYNKNQQIKIPPGTPIYECNSRCQCGPDCPNRIVQKGTQYSLCIFRTSNGRGWGVKTLVKIKRMSFVMEYVGEVITSEEAERRGQFYDNKGITYLFDLDYESDEFTVDAARYGNVSHFVNHSCDPNLQVFNVFIDNLDTRLPRIALFSTRTINAGEELTFDYQMKGSGDISSDSIDHSPAKKRVRTVCKCGAVTCRGYLN,8.267606240177031
+NC(=O)c1cc(on1)-c1cn2nccc2c(n1)-c1cnn(c1)[C@@]1(CC#N)C[C@@H](C1)C#N,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,5.516983579855868
+CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,7.400007822415902
+CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCCc2ccccc12,MSEREVSTAPAGTDMPAAKKQKLSSDENSNPDLSGDENDDAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR,7.107905397309519
+CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C,MDYSYDEDLDELCPVCGDKVSGYHYGLLTCESCKGFFKRTVQNNKHYTCTESQSCKIDKTQRKRCPFCRFQKCLTVGMRLEAVRADRMRGGRNKFGPMYKRDRALKQQKKAQIRANGFKLETGPPMGVPPPPPPAPDYVLPPSLHGPEPKGLAAGPPAGPLGDFGAPALPMAVPGAHGPLAGYLYPAFPGRAIKSEYPEPYASPPQPGLPYGYPEPFSGGPNVPELILQLLQLEPDEDQVRARILGCLQEPTKSRPDQPAAFGLLCRMADQTFISIVDWARRCMVFKELEVADQMTLLQNCWSELLVFDHIYRQVQHGKEGSILLVTGQEVELTTVATQAGSLLHSLVLRAQELVLQLLALQLDRQEFVCLKFIILFSLDLKFLNNHILVKDAQEKANAALLDYTLCHYPHCGDKFQQLLLCLVEVRALSMQAKEYLYHKHLGNEMPRNNLLIEMLQAKQT,4.170393934760057
+Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O,MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG,4.4089353929735005
+COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O,MAGCRELELTNGSNGGLEFNPMKEYMILSDAQQIAVAVLCTLMGLLSALENVAVLYLILSSQRLRRKPSYLFIGSLAGADFLASVIFACNFVIFHVFHGVDSRNIFLLKIGSVTMTFTASVGSLLLTAVDRYLCLCYPPTYKALVTRGRALVALGVMWVLSALISYLPLMGWTCCPSPCSELFPLIPNDYLLGWLLFIAILFSGIIYTYGYVLWKAHQHVASLAEHQDRQVPGIARMRLDVRLAKTLGLVMAVLLICWFPALALMGHSLVTTLSDKVKEAFAFCSMLCLVNSMINPIIYALRSGEIRSAAQHCLTGWKKYLQGLGSEGKEEAPKSSVTETEAEVKTTTGPGSRTPGCSNC,5.0
+CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1,MSPFLRIGLSNFDCGSCQSCQGEAVNPYCAVLVKEYVESENGQMYIQKKPTMYPPWDSTFDAHINKGRVMQIIVKGKNVDLISETTVELYSLAERCRKNNGKTEIWLELKPQGRMLMNARYFLEMSDTKDMNEFETEGFFALHQRRGAIKQAKVHHVKCHEFTATFFPQPTFCSVCHEFVWGLNKQGYQCRQCNAAIHKKCIDKVIAKCTGSAINSRETMFHKERFKIDMPHRFKVYNYKSPTFCEHCGTLLWGLARQGLKCDACGMNVHHRCQTKVANLCGINQKLMAEALAMIESTQQARCLRDTEQIFREGPVEIGLPCSIKNEARPPCLPTPGKREPQGISWESPLDEVDKMCHLPEPELNKERPSLQIKLKIEDFILHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVECTMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCHKFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFGMCKENMLGDAKTNTFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLIGQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGVRGDIRQHPLFREINWEELERKEIDPPFRPKVKSPFDCSNFDKEFLNEKPRLSFADRALINSMDQNMFRNFSFMNPGMERLIS,5.0
+Clc1cccc(N2CCN(CCCCn3cc(nn3)-c3ccc4[nH]ccc4c3)CC2)c1Cl,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,8.823908740944319
+CSc1cnc(CNC(=O)c2nc(CC3CCCCC3)c(s2)-c2ccc(c(Cl)c2Cl)S(=O)(=O)NC(C)(C)C)s1,MRTQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,8.300162274132754
+COc1ccc(cc1)N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC12,MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEMVRQIALFLLCWGEANQVRFTPECLCFIYKCASDYLDSAQCQQRPDPLPEGDFLNRVITPLYRFIRSQVYEIVDGRYVKSEKDHNKVIGYDDVNQLFWYPEGIAKIVMEDGTRLIDLPAEERYLKLGEIPWDDVFFKTYKETRSWLHLVTNFNRIWIMHISVYWMYCAYNAPTFYTHNYQQLVDNQPLAAYKWATAALGGTVASLIQVAATLCEWSFVPRKWAGAQHLSRRFWFLCVIMGINLGPVIFVFAYDKDTVYSTAAHVVGAVMFFVAVATLVFFSVMPLGGLFTSYMKKSTRSYVASQTFTASFAPLHGLDRWMSYLVWVTVFAAKYAESYFFLILSLRDPIRILSTTSMRCTGEYWWGNKICKVQPKIVLGLMIATDFILFFLDTYLWYIVVNTVFSVGKSFYLGISILTPWRNIFTRLPKRIYSKILATTDMEIKYKPKVLISQIWNAIIISMYREHLLAIDHVQKLLYHQVPSEIEGKRTLRAPTFFVSQDDNNFETEFFPRDSEAERRISFFAQSLSTPIPEPLPVDNMPTFTVLTPHYAERILLSLREIIREDDQFSRVTLLEYLKQLHPVEWDCFVKDTKILAEETAAYENNEDEPEKEDALKSQIDDLPFYCIGFKSAAPEYTLRTRIWASLRSQTLYRTISGFMNYSRAIKLLYRVENPEIVQMFGGNADGLERELEKMARRKFKFLVSMQRLAKFKPHELENAEFLLRAYPDLQIAYLDEEPPLNEGEEPRIYSALIDGHCEILENGRRRPKFRVQLSGNPILGDGKSDNQNHALIFYRGEYIQLIDANQDNYLEECLKIRSVLAEFEELGIEQIHPYTPGLKYEDQSTNHPVAIVGAREYIFSENSGVLGDVAAGKEQTFGTLFARTLAQIGGKLHYGHPDFINATFMTTRGGVSKAQKGLHLNEDIYAGMNAVLRGGRIKHCEYYQCGKGRDLGFGTILNFTTKIGAGMGEQMLSREYYYLGTQLPIDRFLTFYYAHPGFHLNNLFIQLSLQMFMLTLVNLHALAHESILCVYDRDKPITDVLYPIGCYNFHPAIDWVRRYTLSIFIVFWIAFVPIVVQELIERGLWKATQRFFRHILSLSPMFEVFAGQIYSSALLSDIAVGGARYISTGRGFATSRIPFSILYSRFAGSAIYMGSRSMLMLLFGTVAHWQAPLLWFWASLSALIFAPFIFNPHQFAWEDFFLDYRDYIRWLSRGNNKYHRNSWIGYVRMSRSRVTGFKRKLVGDESEKSAGDASRAHRTNLIMAEIIPCAIYAAGCFIAFTFINAQTGVKTTDEDRVNSTLRIIICTLAPIVIDIGVLFFCMGLSCCSGPLLGMCCKKTGSVMAGIAHGIAVVVHIVFFIVMWVLEGFSFVRMLIGVVTCIQCQRLIFHCMTVLLLTREFKNDHANTAFWTGKWYSTGLGYMAWTQPTRELTAKVIELSEFAADFVLGHVILIFQLPVICIPKIDKFHSIMLFWLKPSRQIRPPIYSLKQARLRKRMVRRYCSLYFLVLIIFAGCIVGPAVASAHVPKDLGSGLTGTFHNLVQPRNVSNNDTGSQMSTYKSHYYTHTPSLKTWSTIK,6.100179497572904
+CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(CN2CC[C@@H](N)C2)c(OC(F)(F)F)c1,MGPEALSSLLLLLLVASGDADMKGHFDPAKCRYALGMQDRTIPDSDISASSSWSDSTAARHSRLESSDGDGAWCPAGSVFPKEEEYLQVDLQRLHLVALVGTQGRHAGGLGKEFSRSYRLRYSRDGRRWMGWKDRWGQEVISGNEDPEGVVLKDLGPPMVARLVRFYPRADRVMSVCLRVELYGCLWRDGLLSYTAPVGQTMYLSEAVYLNDSTYDGHTVGGLQYGGLGQLADGVVGLDDFRKSQELRVWPGYDYVGWSNHSFSSGYVEMEFEFDRLRAFQAMQVHCNNMHTLGARLPGGVECRFRRGPAMAWEGEPMRHNLGGNLGDPRARAVSVPLGGRVARFLQCRFLFAGPWLLFSEISFISDVVNNSSPALGGTFPPAPWWPPGPPPTNFSSLELEPRGQQPVAKAEGSPTAILIGCLVAIILLLLLIIALMLWRLHWRRLLSKAERRVLEEELTVHLSVPGDTILINNRPGPREPPPYQEPRPRGNPPHSAPCVPNGSALLLSNPAYRLLLATYARPPRGPGPPTPAWAKPTNTQAYSGDYMEPEKPGAPLLPPPPQNSVPHYAEADIVTLQGVTGGNTYAVPALPPGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDGQAAQGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV,7.6777807052660805
+CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1,MGPGVLLLLLVATAWHGQGIPVIEPSVPELVVKPGATVTLRCVGNGSVEWDGPPSPHWTLYSDGSSSILSTNNATFQNTGTYRCTEPGDPLGGSAAIHLYVKDPARPWNVLAQEVVVFEDQDALLPCLLTDPVLEAGVSLVRVRGRPLMRHTNYSFSPWHGFTIHRAKFIQSQDYQCSALMGGRKVMSISIRLKVQKVIPGPPALTLVPAELVRIRGEAAQIVCSASSVDVNFDVFLQHNNTKLAIPQQSDFHNNRYQKVLTLNLDQVDFQHAGNYSCVASNVQGKHSTSMFFRVVESAYLNLSSEQNLIQEVTVGEGLNLKVMVEAYPGLQGFNWTYLGPFSDHQPEPKLANATTKDTYRHTFTLSLPRLKPSEAGRYSFLARNPGGWRALTFELTLRYPPEVSVIWTFINGSGTLLCAASGYPQPNVTWLQCSGHTDRCDEAQVLQVWDDPYPEVLSQEPFHKVTVQSLLTVETLEHNQTYECRAHNSVGSGSWAFIPISAGAHTHPPDEFLFTPVVVACMSIMALLLLLLLLLLYKYKQKPKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEAMLGPSLSPGQDPEGGVDYKNIHLEKKYVRRDSGFSSQGVDTYVEMRPVSTSSNDSFSEQDLDKEDGRPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQAQEDRRERDYTNLPSSSRSGGSGSSSSELEEESSSEHLTCCEQGDIAQPLLQPNNYQFC,7.6777807052660805
+COC1CCCN(C1)C(=O)N1CC(C1)c1nc(no1)-c1cccc(Cl)c1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,5.73754891026957
+COc1nc2ccc(cc2c(Cl)c1CN1CCC(CC1)C(F)(F)F)[C@](O)(c1cnc(C)n1C)c1ccnc(c1)C(F)(F)F,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,6.431798275933005
+Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,8.744727494896694
+Cl.Cl.CC(=O)c1cccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)c1,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,7.187086643357144
+COCc1ccc(NC(=O)c2c(C#CCC3(O)CCOCC3)n(c3ncnc(N)c23)C2(C)CC2)cc1,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,9.698970004336019
+CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc31,MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV,7.3979400086720375
+C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccc(F)cc1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,7.200659450546418
+COc1ccc(cc1OC)[C@H](Cc1c(Cl)c[n+]([O-])cc1Cl)OC(=O)c1ccc(CNC[C@@H](C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)s1,MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNLQLPPLSQRQSERARTPEGDGISRPTTLPLTTLPSIAITTVSQECFDVENGPSPGRSPLDPQASSSAGLVLHATFPGHSQRRESFLYRSDSDYDLSPKAMSRNSSLPSEQHGDDLIVTPFAQVLASLRSVRNNFTILTNLHGTSNKRSPAASQPPVSRVNPQEESYQKLAMETLEELDWCLDQLETIQTYRSVSEMASNKFKRMLNRELTHLSEMSRSGNQVSEYISNTFLDKQNDVEIPSPTQKDREKKKKQQLMTQISGVKKLMHSSSLNNTSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQSPSPPLDEQNRDCQGLMEKFQFELTLDEEDSEGPEKEGEGHSYFSSTKTLCVIDPENRDSLGETDIDIATEDKSPVDT,8.259637310505756
+CC1CC2N=C(N)N=C(N)C2CC1C,MKISLISAVSESGVIGSGPDIPWSVKGEQLLFKALTYNQWLLVGRKTFDSMGVLPNRKYAVVSKNGISSSNENVLVFPSIENALKELSKVTDHVYVSGGGQIYNSLIEKADIIHLSTVHVEVEGDIKFPIMPENFNLVFEQFFMSNINYTYQIWKKG,6.102372908709558
+Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1,NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYAKPGDDIVLMAEALEKLFLQKINELPT,6.348915910756989
+FC(F)(F)c1ccc2CCC(CC3CN=CN3)=Cc2c1,MVTRTRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYVSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLLALEIELSSLQSFVITSCPIDPLLSSFLFISCQKTLVFKKSGPAPLI,5.0
+CCc1nnc(-c2ccc(cc2)-c2ccccc2)n1-c1cccc(COC)c1C,MAVAHGPVATSSPEQNGAVPSEATKKDQNLTRGNWGNQIEFVLTSVGYAVGLGNVWRFPYLCYRNGGGAFMFPYFIMLVFCGIPLFFMELSFGQFASQGCLGVWRISPMFKGVGYGMMVVSTYIGIYYNVVICIAFYYFFSSMTHVLPWAYCNNPWNTPDCAGVLDASNLTNGSRPTALSGNLSHLFNYTLQRTSPSEEYWRLYVLKLSDDIGDFGEVRLPLLGCLGVSWVVVFLCLIRGVKSSGKVVYFTATFPYVVLTILFVRGVTLEGAFTGIMYYLTPKWDKILEAKVWGDAASQIFYSLGCAWGGLITMASYNKFHNNCYRDSVIISITNCATSVYAGFVIFSILGFMANHLGVDVSRVADHGPGLAFVAYPEALTLLPISPLWSLLFFFMLILLGLGTQFCLLETLVTAIVDEVGNEWILQKKTYVTLGVAVAGFLLGIPLTSQAGIYWLLLMDNYAASFSLVVISCIMCVSIMYIYGHRNYFQDIQMMLGFPPPLFFQICWRFVSPTIIFFILIFTVIQYRPITYNHYQYPGWAVAIGFLMALSSVICIPLYALFQLCRTDGDTLLQRLKNATKPSRDWGPALLEHRTGRYAPTTTPSPEDGFEVQPLHPDKAQIPIVGSNGSSRLQDSRI,5.619788758288394
+CC(C)(O)C(=O)Nc1ccc(c(c1O)C(F)(F)F)[N+]([O-])=O,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,5.0
+C[C@H](Oc1cc(nc(n1)-c1ccc(Oc2cc(Cl)ccc2F)cc1)C(N)=O)C(N)=O,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,6.568636235841012
+Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,7.700057099977233
+Cc1cc(Nc2cc3ncccc3c(N[C@H]3C[C@@H]4CCC[C@H](C3)N4Cc3ccc(O)cc3)n2)n[nH]1,MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC,7.301029995663981
+COc1ccc(cc1-c1cn(C\C=C\C)c(=O)c2[nH]ccc12)C(=O)N1CCCC1,AENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKQAALLGNEDTAVEEPVPEVVPVQVETAKKSKKPSREVISCMFEPEGNACSLTDSTAEEHVLALVEHAADEARDRINRFLPGGKMGYLKRNGDGSLLYSVVNTAEPDADEEETHPVDLSSLSSKLLPGFTTLGFKDERRNKVTFLSSATTALSMQNNSVFGDLKSDEMELLYSAYGDETGVQCALSLQEFVKDAGSYSKKVVDDLLDQITGGDHSRTLFQLKQRRNVPMKPPDEAKVGDTL,7.4089353929735005
+COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1,MTPNSTGEVPSPIPKGALGLSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLALPTLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRPLQPPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLYLEVYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARALTWRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLSLGSASAAAVPVAMGLGDQRYTAPWRAAAQRCLQGLWGRASRDSPGPSIAYHPSSQSSVDLDLN,6.236572006437062
+Brc1ccc(OCCN2CCC(CC2=O)N[C@@H]2C[C@H]2c2ccccc2)cc1,MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM,8.0
+Cc1ccn(Cc2cc(C(O)=O)c3ccccc3n2)n1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,3.9318141382538383
+NC(=O)c1cn(nc1Nc1ccc(cc1)[C@@H](O)C(F)(F)F)[C@H]1CC[C@@H](C[C@@H]1C#N)N1CCC1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,7.886056647693163
+CC1(C)Oc2ccc(cc2NC1=O)S(=O)(=O)NCCCn1ccnc1,MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH,6.30189945437661
+FC(F)(F)CCC(=O)N1CCC(=CC1)c1cccn2nc(Nc3ccc(cc3)C(=O)N3CCC4(CCCNC4)CC3)nc12,MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIREEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAHHYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVTCFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFMLKRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSGTLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRDVENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNLLLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFGTTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK,8.876148359032914
+CC(C)CC(=O)N1CCN(CC1)c1nc(C)c2cc(NC(=O)COc3ccc(Cl)cc3)ccc2n1,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,6.795880017344075
+Oc1ccc(cc1)C1=Cc2cc(O)ccc2C11Cc2ccc(OCCN3CCCCC3)cc2C1,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,9.0
+CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O,MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS,9.585026652029182
+CC[C@H](Nc1ncnc(N)c1-c1nnc(C)o1)c1nc2cccc(C)c2c(=O)n1C1CC1,MCFSFIMPPAMADILDIWAVDSQIASDGSIPVDFLLPTGIYIQLEVPREATISYIKQMLWKQVHNYPMFNLLMDIDSYMFACVNQTAVYEELEDETRRLCDVRPFLPVLKLVTRSCDPGEKLDSKIGVLIGKGLHEFDSLKDPEVNEFRRKMRKFSEEKILSLVGLSWMDWLKQTYPPEHEPSIPENLEDKLYGGKLIVAVHFENCQDVFSFQVSPNMNPIKVNELAIQKRLTIHGKEDEVSPYDYVLQVSGRVEYVFGDHPLIQFQYIRNCVMNRALPHFILVECCKIKKMYEQEMIAIEAAINRNSSNLPLPLPPKKTRIISHVWENNNPFQIVLVKGNKLNTEETVKVHVRAGLFHGTELLCKTIVSSEVSGKNDHIWNEPLEFDINICDLPRMARLCFAVYAVLDKVKTKKSTKTINPSKYQTIRKAGKVHYPVAWVNTMVFDFKGQLRTGDIILHSWSSFPDELEEMLNPMGTVQTNPYTENATALHVKFPENKKQPYYYPPFDKIIEKAAEIASSDSANVSSRGGKKFLPVLKEILDRDPLSQLCENEMDLIWTLRQDCREIFPQSLPKLLLSIKWNKLEDVAQLQALLQIWPKLPPREALELLDFNYPDQYVREYAVGCLRQMSDEELSQYLLQLVQVLKYEPFLDCALSRFLLERALGNRRIGQFLFWHLRSEVHIPAVSVQFGVILEAYCRGSVGHMKVLSKQVEALNKLKTLNSLIKLNAVKLNRAKGKEAMHTCLKQSAYREALSDLQSPLNPCVILSELYVEKCKYMDSKMKPLWLVYNNKVFGEDSVGVIFKNGDDLRQDMLTLQMLRLMDLLWKEAGLDLRMLPYGCLATGDRSGLIEVVSTSETIADIQLNSSNVAAAAAFNKDALLNWLKEYNSGDDLDRAIEEFTLSCAGYCVASYVLGIGDRHSDNIMVKKTGQLFHIDFGHILGNFKSKFGIKRERVPFILTYDFIHVIQQGKTGNTEKFGRFRQCCEDAYLILRRHGNLFITLFALMLTAGLPELTSVKDIQYLKDSLALGKSEEEALKQFKQKFDEALRESWTTKVNWMAHTVRKDYRS,7.309803919971486
+COC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1,MLTFMASDSEEEVCDERTSLMSAESPTPRSCQEGRQGPEDGENTAQWRSQENEEDGEEDPDRYVCSGVPGRPPGLEEELTLKYGAKHVIMLFVPVTLCMIVVVATIKSVRFYTEKNGQLIYTPFTEDTPSVGQRLLNSVLNTLIMISVIVVMTIFLVVLYKYRCYKFIHGWLIMSSLMLLFLFTYIYLGEVLKTYNVAMDYPTLLLTVWNFGAVGMVCIHWKGPLVLQQAYLIMISALMALVFIKYLPEWSAWVILGAISVYDLVAVLCPKGPLRMLVETAQERNEPIFPALIYSSAMVWTVGMAKLDPSSQGALQLPYDPEMEEDSYDSFGEPSYPEVFEPPLTGYPGEELEEEEERGVKLGLGDFIFYSVLVGKAAATGSGDWNTTLACFVAILIGLCLTLLLLAVFKKALPALPISITFGLIFYFSTDNLVRPFMDTLASHQLYI,5.221848749616356
+CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3ccncc3[nH]2)c1F,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,5.0
+CN1[C@@H]2CC[C@H]1[C@H]([C@@H](C2)c1ccccc1)c1ccccc1,METTPLNSQKVLSECKDREDCQENGVLQKGVPTTADRAEPSQISNGYSAVPSTSAGDEASHSIPAATTTLVAEIRQGERETWGKKMDFLLSVIGYAVDLGNIWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIIAWALYYLISSLTDRLPWTSCTNSWNTGNCTNYFAQDNITWTLHSTSPAEEFYLRHVLQIHQSKGLQDLGTISWQLTLCIVLIFTVIYFSIWKGVKTSGKVVWVTATFPYIVLSVLLVRGATLPGAWRGVVFYLKPNWQKLLETGVWVDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHIWAKRREWFVLIVVITCVLGSLLTLTSGGAYVVTLLEEYATGPAVLTVALIEAVAVSWFYGITQFCSDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPHWSIVLGYCIGMSSVICIPTYIIYRLISTPGTLKERIIKSITPETPTEIPCGDIRMNAV,4.384049948343599
+CC(C)(C)OC(=O)NCCc1c[nH]c2c1C(=O)C(=CC2=O)c1ccccc1F,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,5.679853713888946
+FC(F)(F)COC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(ccc-21)-c1ccco1,MSSPNIWSTGSSVYSTPVFSQKMTVWILLLLSLYPGFTSQKSDDDYEDYASNKTWVLTPKVPEGDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTIDIFFAQTWYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWITTPNRMLRIWNDGRVLYTLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGYPREEIVYQWKRSSVEVGDTRSWRLYQFSFVGLRNTTEVVKTTSGDYVVMSVYFDLSRRMGYFTIQTYIPCTLIVVLSWVSFWINKDAVPARTSLGITTVLTMTTLSTIARKSLPKVSYVTAMDLFVSVCFIFVFSALVEYGTLHYFVSNRKPSKDKDKKKKNPAPTIDIRPRSATIQMNNATHLQERDEEYGYECLDGKDCASFFCCFEDCRTGAWRHGRIHIRIAKMDSYARIFFPTAFCLFNLVYWVSYLYL,8.148741651280925
+Clc1ccc(Cn2cc(NC(=O)c3cc(on3)-c3ccco3)cn2)cc1,MPAHLLQDDISSSYTTTTTITAPPSRVLQNGGDKLETMPLYLEDDIRPDIKDDIYDPTYKDKEGPSPKVEYVWRNIILMSLLHLGALYGITLIPTCKFYTWLWGVFYYFVSALGITAGAHRLWSHRSYKARLPLRLFLIIANTMAFQNDVYEWARDHRAHHKFSETHADPHNSRRGFFFSHVGWLLVRKHPAVKEKGSTLDLSDLEAEKLVMFQRRYYKPGLLMMCFILPTLVPWYFWGETFQNSVFVATFLRYAVVLNATWLVNSAAHLFGYRPYDKNISPRENILVSLGAVGEGFHNYHHSFPYDYSASEYRWHINFTTFFIDCMAALGLAYDRKKVSKAAILARIKRTGDGNYKSG,4.346787486224656
+COc1ccc(cc1)-c1ccc(CC(=O)NC2CCN(Cc3ccc4OCOc4c3)CC2)cc1,MSVGAGKEGVGRAVGLRGSRGCQAVEEDPFLDCGAQAPGQGGGGRWRLPQPAWVDGRALHSREQATCTGCMDLQASLLSTGPNASNISDGQDNFTLAGPPPRTRSVSYINIIMPSVFGTICLLGIVGNSTVIFAVVKKSKLHWCSNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSMATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVKILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRTVSNAQTADEERTESKGT,7.301029995663981
+CC(C)CN1C[C@@H](c2ccc(cc2)C#N)[C@@]2(C1)N(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1,MAPSSPRPALPALLVLLGALFPGPGNAQTSVSPSKVILPRGGSVLVTCSTSCDQPKLLGIETPLPKKELLLPGNNRKVYELSNVQEDSQPMCYSNCPDGQSTAKTFLTVYWTPERVELAPLPSWQPVGKNLTLRCQVEGGAPRANLTVVLLRGEKELKREPAVGEPAEVTTTVLVRRDHHGANFSCRTELDLRPQGLELFENTSAPYQLQTFVLPATPPQLVSPRVLEVDTQGTVVCSLDGLFPVSEAQVHLALGDQRLNPTVTYGNDSFSAKASVSVTAEDEGTQRLTCAVILGNQSQETLQTVTIYSFPAPNVILTKPEVSEGTEVTVKCEAHPRAKVTLNGVPAQPLGPRAQLLLKATPEDNGRSFSCSATLEVAGQLIHKNQTRELRVLYGPRLDERDCPGNWTWPENSQQTPMCQAWGNPLPELKCLKDGTFPLPIGESVTVTRDLEGTYLCRARSTQGEVTRKVTVNVLSPRYEIVIITVVAAAVIMGTAGLSTYLYNRQRKIKKYRLQQAQKGTPMKPNTQATPP,7.853871964321762
+CC(=O)Nc1ccc2CC3CCC(Cc2c1)C3NS(=O)(=O)c1ccccc1,MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAESTERESQDTVAENDDGGFSEEWEAQRDSHLGPHRSTPESRAAVQELSSSILAGEDPEERGVKLGLGDFIFYSVLVGKASATASGDWNTTIACFVAILIGLCLTLLLLAIFKKALPALPISITFGLVFYFATDYLVQPFMDQLAFHQFYI,6.0
+COc1ccc(cc1OC)-c1cc(CNCC2CCNCC2)sc1-c1ccc(OC)c(OC)c1,MAENVVEPGPPSAKRPKLSSPALSASASDGTDFGSLFDLEHDLPDELINSTELGLTNGGDINQLQTSLGMVQDAASKHKQLSELLRSGSSPNLNMGVGGPGQVMASQAQQSSPGLGLINSMVKSPMTQAGLTSPNMGMGTSGPNQGPTQSTGMMNSPVNQPAMGMNTGMNAGMNPGMLAAGNGQGIMPNQVMNGSIGAGRGRQNMQYPNPGMGSAGNLLTEPLQQGSPQMGGQTGLRGPQPLKMGMMNNPNPYGSPYTQNPGQQIGASGLGLQIQTKTVLSNNLSPFAMDKKAVPGGGMPNMGQQPAPQVQQPGLVTPVAQGMGSGAHTADPEKRKLIQQQLVLLLHAHKCQRREQANGEVRQCNLPHCRTMKNVLNHMTHCQSGKSCQVAHCASSRQIISHWKNCTRHDCPVCLPLKNAGDKRNQQPILTGAPVGLGNPSSLGVGQQSAPNLSTVSQIDPSSIERAYAALGLPYQVNQMPTQPQVQAKNQQNQQPGQSPQGMRPMSNMSASPMGVNGGVGVQTPSLLSDSMLHSAINSQNPMMSENASVPSLGPMPTAAQPSTTGIRKQWHEDITQDLRNHLVHKLVQAIFPTPDPAALKDRRMENLVAYARKVEGDMYESANNRAEYYHLLAEKIYKIQKELEEKRRTRLQKQNMLPNAAGMVPVSMNPGPNMGQPQPGMTSNGPLPDPSMIRGSVPNQMMPRITPQSGLNQFGQMSMAQPPIVPRQTPPLQHHGQLAQPGALNPPMGYGPRMQQPSNQGQFLPQTQFPSQGMNVTNIPLAPSSGQAPVSQAQMSSSSCPVNSPIMPPGSQGSHIHCPQLPQPALHQNSPSPVPSRTPTPHHTPPSIGAQQPPATTIPAPVPTPPAMPPGPQSQALHPPPRQTPTPPTTQLPQQVQPSLPAAPSADQPQQQPRSQQSTAASVPTPTAPLLPPQPATPLSQPAVSIEGQVSNPPSTSSTEVNSQAIAEKQPSQEVKMEAKMEVDQPEPADTQPEDISESKVEDCKMESTETEERSTELKTEIKEEEDQPSTSATQSSPAPGQSKKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKSPMDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKLSEVFEQEIDPVMQSLGYCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGESVSLGDDPSQPQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWYKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKELEQEEEERKREENTSNESTDVTKGDSKNAKKKNNKKTSKNKSSLSRGNKKKPGMPNVSNDLSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQSQDRFVYTCNECKHHVETRWHCTVCEDYDLCITCYNTKNHDHKMEKLGLGLDDESNNQQAAATQSPGDSRRLSIQRCIQSLVHACQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALCCYHAKHCQENKCPVPFCLNIKQKLRQQQLQHRLQQAQMLRRRMASMQRTGVVGQQQGLPSPTPATPTTPTGQQPTTPQTPQPTSQPQPTPPNSMPPYLPRTQAAGPVSQGKAAGQVTPPTPPQTAQPPLPGPPPAAVEMAMQIQRAAETQRQMAHVQIFQRPIQHQMPPMTPMAPMGMNPPPMTRGPSGHLEPGMGPTGMQQQPPWSQGGLPQPQQLQSGMPRPAMMSVAQHGQPLNMAPQPGLGQVGISPLKPGTVSQQALQNLLRTLRSPSSPLQQQQVLSILHANPQLLAAFIKQRAAKYANSNPQPIPGQPGMPQGQPGLQPPTMPGQQGVHSNPAMQNMNPMQAGVQRAGLPQQQPQQQLQPPMGGMSPQAQQMNMNHNTMPSQFRDILRRQQMMQQQQQQGAGPGIGPGMANHNQFQQPQGVGYPPQQQQRMQHHMQQMQQGNMGQIGQLPQALGAEAGASLQAYQQRLLQQQMGSPVQPNPMSPQQHMLPNQAQSPHLQGQQIPNSLSNQVRSPQPVPSPRPQSQPPHSSPSPRMQPQPSPHHVSPQTSSPHPGLVAAQANPMEQGHFASPDQNSMLSQLASNPGMANLHGASATDLGLSTDNSDLNSNLSQSTLDIH,5.0
+CCOc1ccc2cc(ccc2c1)-c1nn(C2CCN(CC)CC2)c2ncnc(N)c12,MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,5.061480274823508
+C[C@@H](N)Cn1ncc2ccc(O)cc12,MVNLGNAVRSLLMHLIGLLVWQFDISISPVAAIVTDTFNSSDGGRLFQFPDGVQNWPALSIVVIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDESKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYFLTIYVLRRQTLMLLRGHTEEELANMSLNFLNCCCKKNGGEEENAPNPNPDQKPRRKKKEKRPRGTMQAINNEKKASKVLGIVFFVFLIMWCPFFITNILSVLCGKACNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSKYLRCDYKPDKKPPVRQIPRVAATALSGRELNVNIYRHTNERVARKANDPEPGIEMQVENLELPVNPSNVVSERISSV,7.060480747381382
+CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C(C)CNCc1ccc(F)cc1F,MPPAGINMASQNKNTSFAPDLNPSQDHISSLPFNFSYSDYDLPLDGDEDMTKTQTFFAAKIVIGVALAGIMLVCGIGNFVFIAALARYKKLRNLTNLLIANLAISDFLVAIVCCPFEMDYYVVRQLSWEHGHVLCASVNYLRTVSLYVSTNALLAIAIDRYLAIVHPLKPRMNYQTASFLIALVWMVSILIAIPSAYFTTETILDIVKNQEKIFCGQIWPVDQQLYYKSYFLFVFGLEFVGPVVAMTLCYARISQELWFKAVPGFQTEQIRKRLRCRRKTVLLLMGILTAYVLCWAPFYGFTIVRDFFPTVFVKEKHYLTAFYVVECIAMSNSMINTICFVTVKNNTMKYFKKMLLLHWQPSRYGSKSSADLDLKTSGVPATEEVDCIRLK,8.070581074285707
+ONC(=O)CCCCCn1cc(nn1)-c1cccs1,MHSMISSVDVKSEVPVGLEPISPLDLRTDLRMMMPVVDPVVREKQLQQELLLIQQQQQIQKQLLIAEFQKQHENLTRQHQAQLQEHIKELLAIKQQQELLEKEQKLEQQRQEQEVERHRREQQLPPLRGKDRGRERAVASTEVKQKLQEFLLSKSATKDTPTNGKNHSVSRHPKLWYTAAHHTSLDQSSPPLSGTSPSYKYTLPGAQDAKDDFPLRKTASEPNLKVRSRLKQKVAERRSSPLLRRKDGNVVTSFKKRMFEVTESSVSSSSPGSGPSSPNNGPTGSVTENETSVLPPTPHAEQMVSQQRILIHEDSMNLLSLYTSPSLPNITLGLPAVPSQLNASNSLKEKQKCETQTLRQGVPLPGQYGGSIPASSSHPHVTLEGKPPNSSHQALLQHLLLKEQMRQQKLLVAGGVPLHPQSPLATKERISPGIRGTHKLPRHRPLNRTQSAPLPQSTLAQLVIQQQHQQFLEKQKQYQQQIHMNKLLSKSIEQLKQPGSHLEEAEEELQGDQAMQEDRAPSSGNSTRSDSSACVDDTLGQVGAVKVKEEPVDSDEDAQIQEMESGEQAAFMQQPFLEPTHTRALSVRQAPLAAVGMDGLEKHRLVSRTHSSPAASVLPHPAMDRPLQPGSATGIAYDPLMLKHQCVCGNSTTHPEHAGRIQSIWSRLQETGLLNKCERIQGRKASLEEIQLVHSEHHSLLYGTNPLDGQKLDPRILLGDDSQKFFSSLPCGGLGVDSDTIWNELHSSGAARMAVGCVIELASKVASGELKNGFAVVRPPGHHAEESTAMGFCFFNSVAITAKYLRDQLNISKILIVDLDVHHGNGTQQAFYADPSILYISLHRYDEGNFFPGSGAPNEVGTGLGEGYNINIAWTGGLDPPMGDVEYLEAFRTIVKPVAKEFDPDMVLVSAGFDALEGHTPPLGGYKVTAKCFGHLTKQLMTLADGRVVLALEGGHDLTAICDASEACVNALLGNELEPLAEDILHQSPNMNAVISLQKIIEIQSMSLKFS,7.494850021680094
+Fc1cc(Nc2nc(nn3cccc23)-c2ccccn2)ccn1,MGRGLLRGLWPLHIVLWTRIASTIPPHVQKSVNNDMIVTDNNGAVKFPQLCKFCDVRFSTCDNQKSCMSNCSITSICEKPQEVCVAVWRKNDENITLETVCHDPKLPYHDFILEDAASPKCIMKEKKKPGETFFMCSCSSDECNDNIIFSEEYNTSNPDLLLVIFQVTGISLLPPLGVAISVIIIFYCYRVNRQQKLSSTWETGKTRKLMEFSEHCAIILEDDRSDISSTCANNINHNTELLPIELDTLVGKGRFAEVYKAKLKQNTSEQFETVAVKIFPYEEYASWKTEKDIFSDINLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTRHVISWEDLRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKNDLTCCLCDFGLSLRLDPTLSVDDLANSGQVGTARYMAPEVLESRMNLENVESFKQTDVYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVESMKDNVLRDRGRPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFSELEHLDRLSGRSCSEEKIPEDGSLNTTK,5.860120913598763
+COc1ccnc(c1)N1CCN(CC1)c1nccc2c(Cl)c(sc12)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1,MGALARALLLPLLAQWLLRAAPELAPAPFTLPLRVAAATNRVVAPTPGPGTPAERHADGLALALEPALASPAGAANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFWTGSQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVPAQSLSEPILWIVSYALMSVCGAILLVLIVLLLLPFRCQRRPRDPEVVNDESSLVRHRWK,5.898940645091884
+CC(O)COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COCC(C)O)O[C@H](O[C@@H]4[C@@H](COCC(C)O)O[C@H](O[C@@H]5[C@@H](COCC(C)O)O[C@H](O[C@@H]6[C@@H](COCC(C)O)O[C@H](O[C@@H]7[C@@H](COCC(C)O)O[C@H](O[C@@H]8[C@@H](COCC(C)O)O[C@H](O[C@H]1[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O,MHSMISSVDVKSEVPVGLEPISPLDLRTDLRMMMPVVDPVVREKQLQQELLLIQQQQQIQKQLLIAEFQKQHENLTRQHQAQLQEHIKELLAIKQQQELLEKEQKLEQQRQEQEVERHRREQQLPPLRGKDRGRERAVASTEVKQKLQEFLLSKSATKDTPTNGKNHSVSRHPKLWYTAAHHTSLDQSSPPLSGTSPSYKYTLPGAQDAKDDFPLRKTASEPNLKVRSRLKQKVAERRSSPLLRRKDGNVVTSFKKRMFEVTESSVSSSSPGSGPSSPNNGPTGSVTENETSVLPPTPHAEQMVSQQRILIHEDSMNLLSLYTSPSLPNITLGLPAVPSQLNASNSLKEKQKCETQTLRQGVPLPGQYGGSIPASSSHPHVTLEGKPPNSSHQALLQHLLLKEQMRQQKLLVAGGVPLHPQSPLATKERISPGIRGTHKLPRHRPLNRTQSAPLPQSTLAQLVIQQQHQQFLEKQKQYQQQIHMNKLLSKSIEQLKQPGSHLEEAEEELQGDQAMQEDRAPSSGNSTRSDSSACVDDTLGQVGAVKVKEEPVDSDEDAQIQEMESGEQAAFMQQPFLEPTHTRALSVRQAPLAAVGMDGLEKHRLVSRTHSSPAASVLPHPAMDRPLQPGSATGIAYDPLMLKHQCVCGNSTTHPEHAGRIQSIWSRLQETGLLNKCERIQGRKASLEEIQLVHSEHHSLLYGTNPLDGQKLDPRILLGDDSQKFFSSLPCGGLGVDSDTIWNELHSSGAARMAVGCVIELASKVASGELKNGFAVVRPPGHHAEESTAMGFCFFNSVAITAKYLRDQLNISKILIVDLDVHHGNGTQQAFYADPSILYISLHRYDEGNFFPGSGAPNEVGTGLGEGYNINIAWTGGLDPPMGDVEYLEAFRTIVKPVAKEFDPDMVLVSAGFDALEGHTPPLGGYKVTAKCFGHLTKQLMTLADGRVVLALEGGHDLTAICDASEACVNALLGNELEPLAEDILHQSPNMNAVISLQKIIEIQSMSLKFS,6.032920265855503
+COc1ccccc1C(=O)Nc1cc2n(C)c(=O)n(C)c2cc1N1CCCC1,MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF,5.0
+Cc1ccc2N(Cc3cccc(F)c3)C(=O)\C(=N/NC(=O)COc3ccc4ccc(=O)oc4c3)c2c1,MARKLSVLEVLLIIFCLIVVTIDILLLLLVLEETSDTSFTPECPEIPQSERIDCTPDQEVTEDICRWQYKCCWSPVADANVPRCFFPWNWGYEASNGHTNTSTGFTAQLKRLPSPSLFGNDVATTLFTAEYQTSNRFHFKITDFNNIRYEVSHENINLVDGIADASNLSYYVEVTDKPFSIKIMRTSNRRVLLDTSIGPLQFAQQYLQLSFRLPSANVYGLGEHVHQQYRHNMTWKTWPIFTRDATPTEGMINLYGAHTFFLCLEDARGSSFGVFLMNSNAMEVTLQPAPAITYRTIGGILDFYVFLGNTPEQVVQEYLELVGRPFFPPYWSLGFQLSRRDYGGINKLKEVVSRNRLAEIPYDVQYSDIDYMDGKKDFTVDEVAYSGLPDFVKELHDNGQKYLIIMNPGISKNSNYEPYNNGSLKRVWILGSNGFAVGEGYPGPTVFPDYTNPVCTEWWTDQVAKFHDHLEFDGVWIEMNEVSSLLQASNNQCESNNLNFPPFLPRVLDHLLFARTLCMDTEFHGGLHYDIHSLYGHSMARTTNLALETIFMNNRSFILSRSTFAGSGKFAAHWLGDNAATWDDLRWSIPTILEFNLFGIPMVGANICGYNNNVTEELCRRWMQLGAFYPLPRNHNGPGFRDQDPAAFGVDSLLLKSSRHYLNIRYTLLPYLYTLFYHAHTRGETVARPLVHEFYQDSATWDVHEQFLWGPGLLITPVLYEGVDEVKAYIPDATWYDYETGVAISWRKQLVNMLLPGDKIGLHLRGGYIFPTQKPNTTTEASRRNSLGLIIALDYKREAKGELYWDDGVSKDAVTEKKYILYDFSVTSNHLQAKIINNNYMDTDNLMFTDITILGMDKQPANFIVLLNNVATSSPSVVYNASTKVVTITDLQGLVLGQEFSIRWNLPVSDLEKFNCYPDDPTASEESCRQRGCLWEDTSTPGVPTCYYDTIPNYVASDIQYLNTSITADLSLPMAPESAAAAASDSLSAKISFLHLKVIYHTATMLQVKIYDPTNKRYEVPVPLNTPPQPVGDPENRLYDVRIQNNPFGIQIQRKNSSTVIWDSQLPGFIFNDMFLSISTRLPSQYIYGFGETEHTTFRRNMNWNTWGMFAHDEPPAYKKNSYGVHPYYMALEEDGSAHGVLLLNSNAMDVTLQPTPALTYRTTGGILDFYIVLGPTPELVTQQYTELIGRPAMIPYWALGFHLSRYGYQNDAEISSLYDAMVAAQIPYDVQHVDIDYMNRKLDFTLSANFQNLSLLIEQMKKNGMRFILILDPAISGNETQYLPFIRGQENNVFIKWPDTNDIVWGKVWPDLPNVIVDGSLDHETQVKLYRAYVAFPDFFRNSTAAWWKKEIEELYANPREPEKSLKFDGLWIDMNEPSNFVDGSVRGCSNEMLNNPPYMPYLESRDKGLSSKTLCMESQQILPDSSPVEHYNVHNLYGWSQTRPTYEAVQEVTGQRGVIITRSTFPSSGRWGGHRLGNNTAAWDQLGKSIIGMMEFSLFGIPYTGADICGFFGDAEYEMCVRWMQLGAFYPFSRNHNNIGTRRQDPVAWNSTFEMLSRKVLETRYTLLPYLYTLMHKAHVEGSTVVRPLLHEFTDDRTTWDIDRQFMLGPAILISPVLETSTFEISAYFPRARWYDYSTGTSSTSTGQRKILKAPLDHINLHVRGGYILPWQEPAMNTHSSRQNFMGLIVALDDNGTAEGQVFWDDGQSIDTYENGNYFLANFIAAQNILQIQTIHNKYLSDSNPLKVGYIRIWGVNTYVTQVSFTYDNRQFMETNFKSEPYNQILTIQLTDKTINLEKLTEVTWIDGGPVLPTPTKTSTIPMSSHPSPSTTNATSSETITSSASANTTTGTTDTVPITTTSFPSTTSVTTNTTVPDTTSPFPTSTTNASTNATVPITTTPFPTSTIGVTTNATVPNTTAPFPTNASTASTNATVPITTTCFATSTIGVTTNATVPDTTAPFPTNTTTASTNATIPITTTPFATSTISVTTSTTVPDTTAPFPTSTTSASTNATPVPITTTLFATSTIGVTTGTTVPDTTAPFPTSTTSTSTSATVPITTTPSPTNTADANTSNTVPNTTMPSPTSSTTVSTIATVPISVTPSLTSTADATISTTVLIATTSSLTGTTDVSTSTTINNISTPVQTNTTNASTSTNVANITATSHTSTDDTVPNNTVPVTAIPSLANTGVDTTSNSFSIMTTSFSESTNAMNTTVIMATTSPTSTDVASTNNDASMTNFLLATMSAGNITSNSISITTTSFGNSVPFVTTPSPSTDATTTSNNTNPGMTTYYQTSPTIPTHTLTSIPSSITSILSMFPTSNTFTTDKITNFTTPTNANTIIFNTLDTKSTMVIDATVTTTSTKDNTMSPDTTVTSIDKFTTHITQFATPHSATTTTLALSHTSLAPTNLSNLGTMDITDADNSSSVTGNTTHISVSNLTTASVTITATGLDSQTPHMVINSVATYLPITATSATTDTTNITKYALNTTTPDSTVHTSATAPTYIANAINATQVP,5.6020599913279625
+COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C,MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQALLQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIEEEQKSKRKGHEYTNIKYSLADQTSGDQSPLPPCTPTPPCAEMREDSARVYENVGLMQQQKSFR,4.522878745280337
+Cc1cnc(s1)C(CC(O)=O)c1cc(F)cc(c1)-c1cc(F)ccc1F,PDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSPVVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLESPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGESYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGLLGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNLYAPCAGGVPSHFRYEKDTVVVQDLGNIFTRLPLKRMWHQALLRSGDKVRMDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVNLQYRRLYRSMNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQKMEVQRRPWLVKYGDSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAFTMFSRFLNKQPY,6.187755303199631
+FC(F)(F)c1cnc(NC2CC3CC2N(C3)C(=O)c2cccnc2-n2nccn2)nc1,MEPSATPGAQPGVPTSSGEPFHLPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFLIALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAVMVPQAAVMECSSVLPELANRTRLFSVCDERWADELYPKIYHSCFFFVTYLAPLGLMGMAYFQIFRKLWGPQIPGTTSALVRNWKRPSEQLEAQHQGLCTEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPSSSARHKSLSLQSRCSVSKVSEHVVLTTVTTVLS,6.583359492661719
+Fc1ccc(cc1)C1CC(=NN1C(=O)Nc1cccc(F)c1)c1ccc(Br)cc1,MTEGARAADEVRVPLGAPPPGPAALVGASPESPGAPGREAERGSELGVSPSESPAAERGAELGADEEQRVPYPALAATVFFCLGQTTRPRSWCLRLVCNPWFEHVSMLVIMLNCVTLGMFRPCEDVECGSERCNILEAFDAFIFAFFAVEMVIKMVALGLFGQKCYLGDTWNRLDFFIVVAGMMEYSLDGHNVSLSAIRTVRVLRPLRAINRVPSMRILVTLLLDTLPMLGNVLLLCFFVFFIFGIVGVQLWAGLLRNRCFLDSAFVRNNNLTFLRPYYQTEEGEENPFICSSRRDNGMQKCSHIPGRRELRMPCTLGWEAYTQPQAEGVGAARNACINWNQYYNVCRSGDSNPHNGAINFDNIGYAWIAIFQVITLEGWVDIMYYVMDAHSFYNFIYFILLIIVGSFFMINLCLVVIATQFSETKQRESQLMREQRARHLSNDSTLASFSEPGSCYEELLKYVGHIFRKVKRRSLRLYARWQSRWRKKVDPSAVQGQGPGHRQRRAGRHTASVHHLVYHHHHHHHHHYHFSHGSPRRPGPEPGACDTRLVRAGAPPSPPSPGRGPPDAESVHSIYHADCHIEGPQERARVAHAAATAAASLRLATGLGTMNYPTILPSGVGSGKGSTSPGPKGKWAGGPPGTGGHGPLSLNSPDPYEKIPHVVGEHGLGQAPGHLSGLSVPCPLPSPPAGTLTCELKSCPYCTRALEDPEGELSGSESGDSDGRGVYEFTQDVRHGDRWDPTRPPRATDTPGPGPGSPQRRAQQRAAPGEPGWMGRLWVTFSGKLRRIVDSKYFSRGIMMAILVNTLSMGVEYHEQPEELTNALEISNIVFTSMFALEMLLKLLACGPLGYIRNPYNIFDGIIVVISVWEIVGQADGGLSVLRTFRLLRVLKLVRFLPALRRQLVVLVKTMDNVATFCTLLMLFIFIFSILGMHLFGCKFSLKTDTGDTVPDRKNFDSLLWAIVTVFQILTQEDWNVVLYNGMASTSSWAALYFVALMTFGNYVLFNLLVAILVEGFQAEGDANRSDTDEDKTSVHFEEDFHKLRELQTTELKMCSLAVTPNGHLEGRGSLSPPLIMCTAATPMPTPKSSPFLDAAPSLPDSRRGSSSSGDPPLGDQKPPASLRSSPCAPWGPSGAWSSRRSSWSSLGRAPSLKRRGQCGERESLLSGEGKGSTDDEAEDGRAAPGPRATPLRRAESLDPRPLRPAALPPTKCRDRDGQVVALPSDFFLRIDSHREDAAELDDDSEDSCCLRLHKVLEPYKPQWCRSREAWALYLFSPQNRFRVSCQKVITHKMFDHVVLVFIFLNCVTIALERPDIDPGSTERVFLSVSNYIFTAIFVAEMMVKVVALGLLSGEHAYLQSSWNLLDGLLVLVSLVDIVVAMASAGGAKILGVLRVLRLLRTLRPLRVISRAPGLKLVVETLISSLRPIGNIVLICCAFFIIFGILGVQLFKGKFYYCEGPDTRNISTKAQCRAAHYRWVRRKYNFDNLGQALMSLFVLSSKDGWVNIMYDGLDAVGVDQQPVQNHNPWMLLYFISFLLIVSFFVLNMFVGVVVENFHKCRQHQEAEEARRREEKRLRRLERRRRSTFPSPEAQRRPYYADYSPTRRSIHSLCTSHYLDLFITFIICVNVITMSMEHYNQPKSLDEALKYCNYVFTIVFVFEAALKLVAFGFRRFFKDRWNQLDLAIVLLSLMGITLEEIEMSAALPINPTIIRIMRVLRIARVLKLLKMATGMRALLDTVVQALPQVGNLGLLFMLLFFIYAALGVELFGRLECSEDNPCEGLSRHATFSNFGMAFLTLFRVSTGDNWNGIMKDTLRECSREDKHCLSYLPALSPVYFVTFVLVAQFVLVNVVVAVLMKHLEESNKEAREDAELDAEIELEMAQGPGSARRVDADRPPLPQESPGARDAPNLVARKVSVSRMLSLPNDSYMFRPVVPASAPHPRPLQEVEMETYGAGTPLGSVASVHSPPAESCASLQIPLAVSSPARSGEPLHALSPRGTARSPSLSRLLCRQEAVHTDSLEGKIDSPRDTLDPAEPGEKTPVRPVTQGGSLQSPPRSPRPASVRTRKHTFGQRCVSSRPAAPGGEEAEASDPADEEVSHITSSACPWQPTAEPHGPEASPVAGGERDLRRLYSVDAQGFLDKPGRADEQWRPSAELGSGEPGEAKAWGPEAEPALGARRKKKMSPPCISVEPPAEDEGSARPSAAEGGSTTLRRRTPSCEATPHRDSLEPTEGSGAGGDPAAKGERWGQASCRAEHLTVPSFAFEPLDLGVPSGDPFLDGSHSVTPESRASSSGAIVPLEPPESEPPMPVGDPPEKRRGLYLTVPQCPLEKPGSPSATPAPGGGADDPV,7.337242168318426
+CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C,METFCFRVSFWVALLGCVISDNPESHSTNLSTHVDDFTTFRGTEFSLVVTTHRPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFENHDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEEHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHEQNNHNTERSSHKDSIN,6.853871964321762
+Oc1cc(O)c(cc1C(=O)N1Cc2ccccc2C1)-n1ccc2cnccc12,MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRNPDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNNIKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKCLELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDYCTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKTLVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVKDLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLEGDDDTSRMEEVD,6.6020599913279625
+Cn1cc2c(n1)nc(NC(=O)Nc1ccc(cc1)C(F)(F)F)n1nc(nc21)-c1ccco1,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,9.131000161513581
+C[C@H](Nc1ncnc2ccoc12)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1,MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLHVAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLDCLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA,2.0
+Nc1cnc(cn1)-c1ccc(C2CCC2)c(OCc2c(F)cccc2F)c1F,MGIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLIAVRQGGDVLQNEEGETTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGELAKRSERRAEAEKQLQQAQAAGAEQEVEKFTKRLVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTASEAKKLPIQEFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERIRSGVKRLSKSRQGSTQGRLDDFFKVTGSLSSAKRKEPEPKGSTKKKAKTGAAGKFKRGK,6.769551078621726
+Clc1ccc(cc1)-c1c(nc2cccnn12)C(=O)NCC1CC1,ATFPGHSQRREEFLYRSDSDYDLSPKAMSRNSSLPSEQHGDDLIVTPFAQVLASLRSVRNNFTILTNLHGTSNKRSPAASQPPVSRVNPQEESYQKLAMETLEELDWCLDQLETIQTYRSVSEMASNKFKRMLNRELTHLSEMSRSGNQVSEYISNTFLDKQNDVEIPSPTQKDREKKKKQQLMTQISGVKKLMHSSSLNNTSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQAMIPQAPAPPLDEQNRDCQGLMEKFQFELTLDEEDSEGPEKEGEGHSYFSSTKTLCVIDPENRDSLGETDIDIATEDKSPVDT,6.987162775294828
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(CC(C)(C)C)c1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,6.467245621007502
+C[C@H](Cc1ccc(cc1)-c1ccc(cc1)C(O)=O)NC[C@H](O)c1cccnc1,MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS,9.309803919971486
+COc1cc(cc(OC)c1OC)-c1cnc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)c2n1,MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIREEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAHHYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVTCFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFMLKRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSGTLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRDVENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNLLLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFGTTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK,7.008773924307505
+COc1ccc(cc1)-c1cc(OC2CC(C)(C)SC(C)(C)C2)nn1-c1ccccc1OC,MAAGCLLALTLTLFQSLLIGPSSEEPFPSAVTIKSWVDKMQEDLVTLAKTASGVNQLVDIYEKYQDLYTVEPNNARQLVEIAARDIEKLLSNRSKALVRLALEAEKVQAAHQWREDFASNEVVYYNAKDDLDPEKNDSEPGSQRIKPVFIEDANFGRQISYQHAAVHIPTDIYEGSTIVLNELNWTSALDEVFKKNREEDPSLLWQVFGSATGLARYYPASPWVDNSRTPNKIDLYDVRRRPWYIQGAASPKDMLILVDVSGSVSGLTLKLIRTSVSEMLETLSDDDFVNVASFNSNAQDVSCFQHLVQANVRNKKVLKDAVNNITAKGITDYKKGFSFAFEQLLNYNVSRANCNKIIMLFTDGGEERAQEIFNKYNKDKKVRVFTFSVGQHNYDRGPIQWMACENKGYYYEIPSIGAIRINTQEYLDVLGRPMVLAGDKAKQVQWTNVYLDALELGLVITGTLPVFNITGQFENKTNLKNQLILGVMGVDVSLEDIKRLTPRFTLCPNGYYFAIDPNGYVLLHPNLQPKPIGVGIPTINLRKRRPNIQNPKSQEPVTLDFLDAELENDIKVEIRNKMIDGESGEKTFRTLVKSQDERYIDKGNRTYTWTPVNGTDYSLALVLPTYSFYYIKAKLEETITQARYSETLKPDNFEESGYTFIAPRDYCNDLKISDNNTEFLLNFNEFIDRKTPNNPSCNADLINRVLLDAGFTNELVQNYWSKQKNIKGVKARFVVTDGGITRVYPKEAGENWQENPETYEDSFYKRSLDNDNYVFTAPYFNKSGPGAYESGIMVSKAVEIYIQGKLLKPAVVGIKIDVNSWIENFTKTSIRDPCAGPVCDCKRNSDVMDCVILDDGGFLLMANHDDYTNQIGRFFGEIDPSLMRHLVNISVYAFNKSYDYQSVCEPGAAPKQGAGHRSAYVPSVADILQIGWWATAAAWSILQQFLLSLTFPRLLEAVEMEDDDFTASLSKQSCITEQTQYFFDNDSKSFSGVLDCGNCSRIFHGEKLMNTNLIFIMVESKGTCPCDTRLLIQAEQTSDGPNPCDMVKQPRYRKGPDVCFDNNVLEDYTDCGGVSGLNPSLWYIIGIQFLLLWLVSGSTHRLL,8.221848749616356
+Cc1cc2ccccc2c(n1)C(C)(C)NC(=O)[C@@H]1[C@H]2CNC[C@@H]12,MSAPSTLPPGGEEGLGTAWPSAANASSAPAEAEEAVAGPGDARAAGMVAIQCIYALVCLVGLVGNALVIFVILRYAKMKTATNIYLLNLAVADELFMLSVPFVASSAALRHWPFGSVLCRAVLSVDGLNMFTSVFCLTVLSVDRYVAVVHPLRAATYRRPSVAKLINLGVWLASLLVTLPIAIFADTRPARGGQAVACNLQWPHPAWSAVFVVYTFLLGFLLPVLAIGLCYLLIVGKMRAVALRAGWQQRRRSEKKITRLVLMVVVVFVLCWMPFYVVQLLNLFVTSLDATVNHVSLILSYANSCANPILYGFLSDNFRRFFQRVLCLRCCLLEGAGGAEEEPLDYYATALKSKGGAGCMCPPLPCQQEALQPEPGRKRIPLTRTTTF,9.397940008672037
+CC1(CN[C@@H]2CC[C@@H]([C@H](C2)C#N)n2cc(C(N)=O)c(Nc3ccc(cc3)C(F)(F)F)n2)COC1,MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIREEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAHHYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVTCFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFMLKRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSGTLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRDVENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNLLLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFGTTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK,9.0
+COc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(CS(C)(=N)=O)c2)ncc1F,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,7.638272163982407
+N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F,MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIRIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH,5.0
+CC(=O)Nc1cc(Nc2nc(nn3ccc(CNCC(C)(C)O)c23)-c2ccccn2)ccn1,MEAAVAAPRPRLLLLVLAAAAAAAAALLPGATALQCFCHLCTKDNFTCVTDGLCFVSVTETTDKVIHNSMCIAEIDLIPRDRPFVCAPSSKTGSVTTTYCCNQDHCNKIELPTTVKSSPGLGPVELAAVIAGPVCFVCISLMLMVYICHNRTVIHHRVPNEEDPSLDRPFISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM,9.070581074285707
+OC(=O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21,MADSCRNLTYVRGSVGPATSTLMFVAGVVGNGLALGILSARRPARPSAFAVLVTGLAATDLLGTSFLSPAVFVAYARNSSLLGLARGGPALCDAFAFAMTFFGLASMLILFAMAVERCLALSHPYLYAQLDGPRCARLALPAIYAFCVLFCALPLLGLGQHQQYCPGSWCFLRMRWAQPGGAAFSLAYAGLVALLVAAIFLCNGSVTLSLCRMYRQQKRHQGSLGPRPRTGEDEVDHLILLALMTVVMAVCSLPLTIRCFTQAVAPDSSSEMGDLLAFRFYAFNPILDPWVFILFRKAVFQRLKLWVCCLCLGPAHGDSQTPLSQLASGRRDPRAPSAPVGKEGSCVPLSAWGEGQVEPLPPTQQSSGSAVGTSSKAEASVACSLC,6.3979400086720375
+COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV,7.958607314841775
+COc1ccccc1N1CCN(C\C=C\CNC(=O)c2cc(I)ccc2OCCF)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,7.87942606879415
+COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1,MPAAAGDGLLGEPAAPGGGGGAEDAARPAAACEGSFLPAWVSGVPRERLRDFQHHKRVGNYLIGSRKLGEGSFAKVREGLHVLTGEKVAIKVIDKKRAKKDTYVTKNLRREGQIQQMIRHPNITQLLDILETENSYYLVMELCPGGNLMHKIYEKKRLEESEARRYIRQLISAVEHLHRAGVVHRDLKIENLLLDEDNNIKLIDFGLSNCAGILGYSDPFSTQCGSPAYAAPELLARKKYGPKIDVWSIGVNMYAMLTGTLPFTVEPFSLRALYQKMVDKEMNPLPTQLSTGAISFLRSLLEPDPVKRPNIQQALANRWLNENYTGKVPCNVTYPNRISLEDLSPSVVLHMTEKLGYKNSDVINTVLSNRACHILAIYFLLNKKLERYLSGKSDIQDSLCYKTRLYQIEKYRAPKESYEASLDTWTRDLEFHAVQDKKPKEQEKRGDFLHRPFSKKLDKNLPSHKQPSGSLMTQIQNTKALLKDRKASKSSFPDKDSFGCRNIFRKTSDSNCVASSSMEFIPVPPPRTPRIVKKPEPHQPGPGSTGIPHKEDPLMLDMVRSFESVDRDDHVEVLSPSHHYRILNSPVSLARRNSSERTLSPGLPSGSMSPLHTPLHPTLVSFAHEDKNSPPKEEGLCCPPPVPSNGPMQPLGSPNCVKSRGRFPMMGIGQMLRKRHQSLQPSADRPLEASLPPLQPLAPVNLAFDMADGVKTQC,5.0
+OB(O)[C@H](Cc1ccsc1)NC(=O)CN(C(=O)C=C)c1cc(Cl)cc(Cl)c1,MALLDVCGAPRGQRPESALPVAGSGRRSDPGHYSFSMRSPELALPRGMQPTEFFQSLGGDGERNVQIEMAHGTTTLAFKFQHGVIAAVDSRASAGSYISALRVNKVIEINPYLLGTMSGCAADCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMCQYRGMGLSMGSMICGWDKKGPGLYYVDEHGTRLSGNMFSTGSGNTYAYGVMDSGYRPNLSPEEAYDLGRRAIAYATHRDSYSGGVVNMYHMKEDGWVKVESTDVSDLLHQYREANQ,7.301029995663981
+CC1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F,MPACCSWNDVFQYETNKVTRIQSVNYGTIKWILHMTVFSYVSFALMSDKLYQRKEPLISSVHTKVKGVAEVTENVTEGGVTKLVHGIFDTADYTLPLQGNSFFVMTNYLKSEGQEQKLCPEYPSRGKQCHSDQGCIKGWMDPQSKGIQTGRCIPYDQKRKTCEIFAWCPAEEGKEAPRPALLRSAENFTVLIKNNIDFPGHNYTTRNILPGMNISCTFHKTWNPQCPIFRLGDIFQEIGENFTEVAVQGGIMGIEIYWDCNLDSWSHRCQPKYSFRRLDDKYTNESLFPGYNFRYAKYYKENGMEKRTLIKAFGVRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLATVCIDLIINTYASTCCRSRVYPSCKCCEPCAVNEYYYRKKCEPIVEPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSRLSLSLHHSPPIPGQPEEMQLLQIEAVPRSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY,5.788879458741951
+Cc1cc(ccn1)-c1ccc(CC(=O)Nc2ccc(cn2)C2=CCNCC2)cc1,MAPLGYFLLLCSLKQALGSYPIWWSLAVGPQYSSLGSQPILCASIPGLVPKQLRFCRNYVEIMPSVAEGIKIGIQECQHQFRGRRWNCTTVHDSLAIFGPVLDKATRESAFVHAIASAGVAFAVTRSCAEGTAAICGCSSRHQGSPGKGWKWGGCSEDIEFGGMVSREFADARENRPDARSAMNRHNNEAGRQAIASHMHLKCKCHGLSGSCEVKTCWWSQPDFRAIGDFLKDKYDSASEMVVEKHRESRGWVETLRPRYTYFKVPTERDLVYYEASPNFCEPNPETGSFGTRDRTCNVSSHGIDGCDLLCCGRGHNARAERRREKCRCVFHWCCYVSCQECTRVYDVHTCK,7.3788237182249645
+CC(C)=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(O)=O,MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL,5.920818753952375
+Nc1ncnc2n(CCc3ccccc3F)c(Sc3cc4OCOc4cc3Br)nc12,MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRVFIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELAEDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQKSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEGLELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFETALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRMEEVD,7.522878745280337
+Oc1cccc(c1)-c1cnc2nc(COc3ccccc3)cn2c1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,6.1249387366083
+FC1(F)CC1C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCOc23)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.711661330604836
+FC(F)(F)c1ccc(cc1)S(=O)(=O)c1sc2ncccc2c1-c1ccc(Cl)cc1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLRSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNLRNPWFQEFWQHRFQCRLEGFAQENSKYNKTCNSSLTLRTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLDSLMKTNFTGVSGDMILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKNNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVIFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSTRGQHLWQRLSVHINKKENPNQTAVIKPFPKSTENRGPGAAAGGGSGPGVAGAGNAGCTATGGPEPPDAGPKALYDVAEAEESFPAAARPRSPSPISTLSHLAGSAGRTDDDAPSLHSETAARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAATPGPPGTPICSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQGATGVSPAQETPTGAESAPGKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,6.565431095965801
+CN([C@H]1CCN(Cc2cccc(C)n2)C1)c1cc(F)c(c(F)c1C)S(=O)(=O)Nc1ncns1,MANFLLPRGTSSFRRFTRESLAAIEKRMAEKQARGSTTLQESREGLPEEEAPRPQLDLQASKKLPDLYGNPPQELIGEPLEDLDPFYSTQKTFIVLNKGKTIFRFSATNALYVLSPFHPIRRAAVKILVHSLFNMLIMCTILTNCVFMAQHDPPPWTKYVEYTFTAIYTFESLVKILARGFCLHAFTFLRDPWNWLDFSVIIMAYTTEFVDLGNVSALRTFRVLRALKTISVISGLKTIVGALIQSVKKLADVMVLTVFCLSVFALIGLQLFMGNLRHKCVRNFTALNGTNGSVEADGLVWESLDLYLSDPENYLLKNGTSDVLLCGNSSDAGTCPEGYRCLKAGENPDHGYTSFDSFAWAFLALFRLMTQDCWERLYQQTLRSAGKIYMIFFMLVIFLGSFYLVNLILAVVAMAYEEQNQATIAETEEKEKRFQEAMEMLKKEHEALTIRGVDTVSRSSLEMSPLAPVNSHERRSKRRKRMSSGTEECGEDRLPKSDSEDGPRAMNHLSLTRGLSRTSMKPRSSRGSIFTFRRRDLGSEADFADDENSTAGESESHHTSLLVPWPLRRTSAQGQPSPGTSAPGHALHGKKNSTVDCNGVVSLLGAGDPEATSPGSHLLRPVMLEHPPDTTTPSEEPGGPQMLTSQAPCVDGFEEPGARQRALSAVSVLTSALEELEESRHKCPPCWNRLAQRYLIWECCPLWMSIKQGVKLVVMDPFTDLTITMCIVLNTLFMALEHYNMTSEFEEMLQVGNLVFTGIFTAEMTFKIIALDPYYYFQQGWNIFDSIIVILSLMELGLSRMSNLSVLRSFRLLRVFKLAKSWPTLNTLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKNYSELRDSDSGLLPRWHMMDFFHAFLIIFRILCGEWIETMWDCMEVSGQSLCLLVFLLVMVIGNLVVLNLFLALLLSSFSADNLTAPDEDREMNNLQLALARIQRGLRFVKRTTWDFCCGLLRQRPQKPAALAAQGQLPSCIATPYSPPPPETEKVPPTRKETRFEEGEQPGQGTPGDPEPVCVPIAVAESDTDDQEEDEENSLGTEEESSKQQESQPVSGGPEAPPDSRTWSQVSATASSEAEASASQADWRQQWKAEPQAPGCGETPEDSCSEGSTADMTNTAELLEQIPDLGQDVKDPEDCFTEGCVRRCPCCAVDTTQAPGKVWWRLRKTCYHIVEHSWFETFIIFMILLSSGALAFEDIYLEERKTIKVLLEYADKMFTYVFVLEMLLKWVAYGFKKYFTNAWCWLDFLIVDVSLVSLVANTLGFAEMGPIKSLRTLRALRPLRALSRFEGMRVVVNALVGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFGRCINQTEGDLPLNYTIVNNKSQCESLNLTGELYWTKVKVNFDNVGAGYLALLQVATFKGWMDIMYAAVDSRGYEEQPQWEYNLYMYIYFVIFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPLNKYQGFIFDIVTKQAFDVTIMFLICLNMVTMMVETDDQSPEKINILAKINLLFVAIFTGECIVKLAALRHYYFTNSWNIFDFVVVILSIVGTVLSDIIQKYFFSPTLFRVIRLARIGRILRLIRGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYSIFGMANFAYVKWEAGIDDMFNFQTFANSMLCLFQITTSAGWDGLLSPILNTGPPYCDPTLPNSNGSRGDCGSPAVGILFFTTYIIISFLIVVNMYIAIILENFSVATEESTEPLSEDDFDMFYEIWEKFDPEATQFIEYSVLSDFADALSEPLRIAKPNQISLINMDLPMVSGDRIHCMDILFAFTKRVLGESGEMDALKIQMEEKFMAANPSKISYEPITTTLRRKHEEVSAMVIQRAFRRHLLQRSLKHASFLFRQQAGSGLSEEDAPEREGLIAYVMSENFSRPLGPPSSSSISSTSFPPSYDSVTRATSDNLQVRGSDYSHSEDLADFPPSPDRDRESIV,4.522878745280337
+OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O,MVQKKPAELQGFHRSFKGQNPFELAFSLDQPDHGDSDFGLQCSARPDMPASQPIDIPDAKKRGKKKKRGRATDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPGHIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSHIHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVSPVKICDFDLGSGIKLNGDCSPISTPELLTPCGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGYPPFVGRCGSDCGWDRGEACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLVRDAKQRLSAAQVLQHPWVQGCAPENTLPTPMVLQRNSCAKDLTSFAAEAIAMNRQLAQHDEDLAEEEAAGQGQPVLVRATSRCLQLSPPSQSKLAQRRQRASLSSAPVVLVGDHA,5.0
+ONC(=O)CCCCCCC(=O)Nc1ccccc1,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,6.7121982700697735
+Cc1c(OCc2cccc(c2)-c2cccc(c2)-n2cnnn2)ccc(C(=O)CC(C)(C)C)c1O,MKMLTRLQVLTLALFSKGFLLSLGDHNFLRREIKIEGDLVLGGLFPINEKGTGTEECGRINEDRGIQRLEAMLFAIDEINKDDYLLPGVKLGVHILDTCSRDTYALEQSLEFVRASLTKVDEAEYMCPDGSYAIQENIPLLIAGVIGGSYSSVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFYQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFEQEARLRNICIATAEKVGRSNIRKSYDSVIRELLQKPNARVVVLFMRSDDSRELIAAASRANASFTWVASDGWGAQESIIKGSEHVAYGAITLELASQPVRQFDRYFQSLNPYNNHRNPWFRDFWEQKFQCSLQNKRNHRRVCDKHLAIDSSNYEQESKIMFVVNAVYAMAHALHKMQRTLCPNTTKLCDAMKILDGKKLYKDYLLKINFTAPFNPNKDADSIVKFDTFGDGMGRYNVFNFQNVGGKYSYLKVGHWAETLSLDVNSIHWSRNSVPTSQCSDPCAPNEMKNMQPGDVCCWICIPCEPYEYLADEFTCMDCGSGQWPTADLTGCYDLPEDYIRWEDAWAIGPVTIACLGFMCTCMVVTVFIKHNNTPLVKASGRELCYILLFGVGLSYCMTFFFIAKPSPVICALRRLGLGSSFAICYSALLTKTNCIARIFDGVKNGAQRPKFISPSSQVFICLGLILVQIVMVSVWLILEAPGTRRYTLAEKRETVILKCNVKDSSMLISLTYDVILVILCTVYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCISVSLSGFVVLGCLFAPKVHIILFQPQKNVVTHRLHLNRFSVSGTGTTYSQSSASTYVPTVCNGREVLDSTTSSL,5.725380380908762
+CN([C@@H]1C[C@H]2CN(C[C@H]2C1)C(=O)Nc1cc(C)ns1)c1ncnc2[nH]ccc12,MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIREEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAHHYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVTCFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFMLKRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSGTLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRDVENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNLLLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFGTTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK,7.318758762624412
+Oc1cc(O)c(cc1C(=O)N1Cc2ccccc2C1)-n1ccc2c(cccc12)[N+]([O-])=O,MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRNPDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNNIKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKCLELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDYCTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKTLVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVKDLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLEGDDDTSRMEEVD,7.4089353929735005
+CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN([C@@H](C)C1)c1ccc(F)c(Cl)c1,MSPAPRPPRCLLLPLLTLGTALASLGSAQSSSFSPEAWLQQYGYLPPGDLRTHTQRSPQSLSAAIAAMQKFYGLQVTGKADADTMKAMRRPRCGVPDKFGAEIKANVRRKRYAIQGLKWQHNEITFCIQNYTPKVGEYATYEAIRKAFRVWESATPLRFREVPYAYIREGHEKQADIMIFFAEGFHGDSTPFDGEGGFLAHAYFPGPNIGGDTHFDSAEPWTVRNEDLNGNDIFLVAVHELGHALGLEHSSDPSAIMAPFYQWMDTENFVLPDDDRRGIQQLYGGESGFPTKMPPQPRTTSRPSVPDKPKNPTYGPNICDGNFDTVAMLRGEMFVFKERWFWRVRNNQVMDGYPMPIGQFWRGLPASINTAYERKDGKFVFFKGDKHWVFDEASLEPGYPKHIKELGRGLPTDKIDAALFWMPNGKTYFFRGNKYYRFNEELRAVDSEYPKNIKVWEGIPESPRGSFMGSDEVFTYFYKGNKYWKFNNQKLKVEPGYPKSALRDWMGCPSGGRPDEGTEEETEVIIIEVDEEGGGAVSAAAVVLPVLLLLLVLAVGLAVFFFRRHGTPRRLLYCQRSLLDKV,5.4182778400509015
+Cn1cc(cn1)-c1ccc2cnc(NC(=O)c3ccnc(CN4CCOCC4)c3)cc2c1,MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS,8.522878745280337
+CN1CCC(CC1)n1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12,MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRGLAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKIEREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIILEDEKPVSVNEVPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL,8.221848749616356
+c1cc2ccccc2[nH]1,MLGLRPPLLALVGLLSLGCVLSQECTKFKVSSCRECIESGPGCTWCQKLNFTGPGDPDSIRCDTRPQLLMRGCAADDIMDPTSLAETQEDHNGGQKQLSPQKVTLYLRPGQAAAFNVTFRRAKGYPIDLYYLMDLSYSMLDDLRNVKKLGGDLLRALNEITESGRIGFGSFVDKTVLPFVNTHPDKLRNPCPNKEKECQPPFAFRHVLKLTNNSNQFQTEVGKQLISGNLDAPEGGLDAMMQVAACPEEIGWRNVTRLLVFATDDGFHFAGDGKLGAILTPNDGRCHLEDNLYKRSNEFDYPSVGQLAHKLAENNIQPIFAVTSRMVKTYEKLTEIIPKSAVGELSEDSSNVVQLIKNAYNKLSSRVFLDHNALPDTLKVTYDSFCSNGVTHRNQPRGDCDGVQINVPITFQVKVTATECIQEQSFVIRALGFTDIVTVQVLPQCECRCRDQSRDRSLCHGKGFLECGICRCDTGYIGKNCECQTQGRSSQELEGSCRKDNNSIICSGLGDCVCGQCLCHTSDVPGKLIYGQYCECDTINCERYNGQVCGGPGRGLCFCGKCRCHPGFEGSACQCERTTEGCLNPRRVECSGRGRCRCNVCECHSGYQLPLCQECPGCPSPCGKYISCAECLKFEKGPFGKNCSAACPGLQLSNNPVKGRTCKERDSEGCWVAYTLEQQDGMDRYLIYVDESRECVAGPNIAAIVGGTVAGIVLIGILLLVIWKALIHLSDLREYRRFEKEKLKSQWNNDNPLFKSATTTVMNPKFAES,3.5228787452803374
+Oc1ccc(cc1)C12CCC(C1)N(CCCC(=O)c1ccc(F)cc1)CC2,MESPIQIFRGEPGPTCAPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAVLSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV,6.571865205971211
+COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OCC[C@](C)(OC)C(O)=O)c1,MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR,8.67778070526608
+FC(F)(F)c1cccc(c1)N1C2=C(C(N(C(=O)NC3CCSCC3)C1=O)c1ccc(cc1)C#N)C(=O)CC2,MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH,9.0
+Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1,MVLYTTPFPNSCLSALHCVSWALIFPCYWLVDRLAASFIPTTYEKRQRADDPCCLQLLCTALFTPIYLALLVASLPFAFLGFLFWSPLQSARRPYIYSRLEDKGLAGGAALLSEWKGTGPGKSFCFATANVCLLPDSLARVNNLFNTQARAKEIGQRIRNGAARPQIKIYIDSPTNTSISAASFSSLVSPQGGDGVARAVPGSIKRTASVEYKGDGGRHPGDEAANGPASGDPVDSSSPEDACIVRIGGEEGGRPPEADDPVPGGQARNGAGGGPRGQTPNHNQQDGDSGSLGSPSASRESLVKGRAGPDTSASGEPGANSKLLYKASVVKKAAARRRRHPDEAFDHEVSAFFPANLDFLCLQEVFDKRAATKLKEQLHGYFEYILYDVGVYGCQGCCSFKCLNSGLLFASRYPIMDVAYHCYPNKCNDDALASKGALFLKVQVGSTPQDQRIVGYIACTHLHAPQEDSAIRCGQLDLLQDWLADFRKSTSSSSAANPEELVAFDVVCGDFNFDNCSSDDKLEQQHSLFTHYRDPCRLGPGEEKPWAIGTLLDTNGLYDEDVCTPDNLQKVLESEEGRREYLAFPTSKSSGQKGRKELLKGNGRRIDYMLHAEEGLCPDWKAEVEEFSFITQLSGLTDHLPVAMRLMVSSGEEEA,5.301029995663981
+CC(O)[C@@H](O[C@@H](C=O)n1cnc2c(N)ncnc12)C=O,MAQTPAFNKPKVELHVHLDGAIKPETILYYGRKRGIALPADTPEELQNIIGMDKPLSLPEFLAKFDYYMPAIAGCREAVKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVKAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDATLYNRLRQENMHFEVCPWSSYLTGAWKPDTEHPVVRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKNEMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYGMPSPASAEQCL,4.161150909262744
+C[C@H]1N(CCn2c1nnc2-c1cccc(C)n1)C(=O)c1ccc(cc1)-c1cccs1,MATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS,8.0
+COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCN(C)CC4)c3C2)ccc1O,MGAPATRRCVEWLLGLYFLSHIPITLFMDLQAVLPRELYPVEFRNLLKWYAKEFKDPLLQEPPAWFKSFLFCELVFQLPFFPIATYAFLKGSCKWIRTPAIIYSVHTMTTLIPILSTFLFEDFSKASGFKGQRPETLHERLTLVSVYAPYLLIPFILLIFMLRSPYYKYEEKRKKK,5.0
+COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1,MGAGALALGASEPCNLSSAAPLPDGAATAARLLVLASPPASLLPPASEGSAPLSQQWTAGMGLLLALIVLLIVVGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARALVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPEPSPSPGPPRPADSLANGRSSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAACRRRAAHGDRPRASGCLARAGPPPSPGAPSDDDDDDAGTTPPARLLEPWTGCNGGTTTVDSDSSLDEPGRQGFSSESKV,7.070581074285707
+OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F,MREQCVLSEEQIRKKKIRKQQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,7.886056647693163
+COc1cccc(n1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1,MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEMVRQIALFLLCWGEANQVRFTPECLCFIYKCASDYLDSAQCQQRPDPLPEGDFLNRVITPLYRFIRSQVYEIVDGRYVKSEKDHNKVIGYDDVNQLFWYPEGIAKIVMEDGTRLIDLPAEERYLKLGEIPWDDVFFKTYKETRSWLHLVTNFNRIWIMHISVYWMYCAYNAPTFYTHNYQQLVDNQPLAAYKWATAALGGTVASLIQVAATLCEWSFVPRKWAGAQHLSRRFWFLCVIMGINLGPVIFVFAYDKDTVYSTAAHVVGAVMFFVAVATLVFFSVMPLGGLFTSYMKKSTRSYVASQTFTASFAPLHGLDRWMSYLVWVTVFAAKYAESYFFLILSLRDPIRILSTTSMRCTGEYWWGNKICKVQPKIVLGLMIATDFILFFLDTYLWYIVVNTVFSVGKSFYLGISILTPWRNIFTRLPKRIYSKILATTDMEIKYKPKVLISQIWNAIIISMYREHLLAIDHVQKLLYHQVPSEIEGKRTLRAPTFFVSQDDNNFETEFFPRDSEAERRISFFAQSLSTPIPEPLPVDNMPTFTVLTPHYAERILLSLREIIREDDQFSRVTLLEYLKQLHPVEWDCFVKDTKILAEETAAYENNEDEPEKEDALKSQIDDLPFYCIGFKSAAPEYTLRTRIWASLRSQTLYRTISGFMNYSRAIKLLYRVENPEIVQMFGGNADGLERELEKMARRKFKFLVSMQRLAKFKPHELENAEFLLRAYPDLQIAYLDEEPPLNEGEEPRIYSALIDGHCEILENGRRRPKFRVQLSGNPILGDGKSDNQNHALIFYRGEYIQLIDANQDNYLEECLKIRSVLAEFEELGIEQIHPYTPGLKYEDQSTNHPVAIVGAREYIFSENSGVLGDVAAGKEQTFGTLFARTLAQIGGKLHYGHPDFINATFMTTRGGVSKAQKGLHLNEDIYAGMNAVLRGGRIKHCEYYQCGKGRDLGFGTILNFTTKIGAGMGEQMLSREYYYLGTQLPIDRFLTFYYAHPGFHLNNLFIQLSLQMFMLTLVNLHALAHESILCVYDRDKPITDVLYPIGCYNFHPAIDWVRRYTLSIFIVFWIAFVPIVVQELIERGLWKATQRFFRHILSLSPMFEVFAGQIYSSALLSDIAVGGARYISTGRGFATSRIPFSILYSRFAGSAIYMGSRSMLMLLFGTVAHWQAPLLWFWASLSALIFAPFIFNPHQFAWEDFFLDYRDYIRWLSRGNNKYHRNSWIGYVRMSRSRVTGFKRKLVGDESEKSAGDASRAHRTNLIMAEIIPCAIYAAGCFIAFTFINAQTGVKTTDEDRVNSTLRIIICTLAPIVIDIGVLFFCMGLSCCSGPLLGMCCKKTGSVMAGIAHGIAVVVHIVFFIVMWVLEGFSFVRMLIGVVTCIQCQRLIFHCMTVLLLTREFKNDHANTAFWTGKWYSTGLGYMAWTQPTRELTAKVIELSEFAADFVLGHVILIFQLPVICIPKIDKFHSIMLFWLKPSRQIRPPIYSLKQARLRKRMVRRYCSLYFLVLIIFAGCIVGPAVASAHVPKDLGSGLTGTFHNLVQPRNVSNNDTGSQMSTYKSHYYTHTPSLKTWSTIK,5.989276134608227
+C[C@](O)(Cn1ccc2ccc(F)cc12)C(=O)Nc1ccc(C#N)c(Cl)c1,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,6.806875401645538
+CC(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2,MAQRQPHSPNQTLISITNDTESSSSVVSNDNTNKGWSGDNSPGIEALCAIYITYAVIISVGILGNAILIKVFFKTKSMQTVPNIFITSLAFGDLLLLLTCVPVDATHYLAEGWLFGRIGCKVLSFIRLTSVGVSVFTLTILSADRYKAVVKPLERQPSNAILKTCVKAGCVWIVSMIFALPEAIFSNVYTFRDPNKNMTFESCTSYPVSKKLLQEIHSLLCFLVFYIIPLSIISVYYSLIARTLYKSTLNIPTEEQSHARKQIESRKRIARTVLVLVALFALCWLPNHLLYLYHSFTSQTYVDPSAMHFIFTIFSRVLAFSNSCVNPFALYWLSKSFQKHFKAQLFCCKAERPEPPVADTSLTTLAVMGTVPGTGSIQMSEISVTSFTGCSVKQAEDRF,6.086186147616283
+COc1cc2ncc(-c3ccc(C(N)=O)c(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C,MNGEAICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTPLLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWRMMSLSQSRSSKSAPEGGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLKKTKLQSVSSAIHLCDKKKMELSLNIPVNHGPQEESCGSSQLHENSGSPETSRSLPAPQDNDFLSRKAQDCYFMKLHHCPGNHSWDSTISGSQRAAFCDHKTTPCSSAIINPLSTAGNSERLQPGIAQQWIQSKREDIVNQMTEACLNQSLDALLSRDLIMKEDYELVSTKPTRTSKVRQLLDTTDIQGEEFAKVIVQKLKDNKQMGLQPYPEILVVSRSPSLNLLQNKSM,7.154901959985743
+Fc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1,MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ,7.221848749616356
+COc1cc(C=C2SC(Nc3ccc(O)cc3)=NC2=O)cc(OC)c1OC,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,3.5228787452803374
+COC(=O)c1ccc(CN2CC(CC2=O)c2ccc(OC)c3oc4ccccc4c23)c(F)c1,MRIEERKSQHLTGLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,7.4089353929735005
+NCC1(Cc2ccc(CN3CCC[C@@H]3C(N)=O)cc2C1)c1cccc(c1)-c1ncnc2[nH]ccc12,MALRRSMGRPGLPPLPLPPPPRLGLLLAALASLLLPESAAAGLKLMGAPVKLTVSQGQPVKLNCSVEGMEEPDIQWVKDGAVVQNLDQLYIPVSEQHWIGFLSLKSVERSDAGRYWCQVEDGGETEISQPVWLTVEGVPFFTVEPKDLAVPPNAPFQLSCEAVGPPEPVTIVWWRGTTKIGGPAPSPSVLNVTGVTQSTMFSCEAHNLKGLASSRTATVHLQALPAAPFNITVTKLSSSNASVAWMPGADGRALLQSCTVQVTQAPGGWEVLAVVVPVPPFTCLLRDLVPATNYSLRVRCANALGPSPYADWVPFQTKGLAPASAPQNLHAIRTDSGLILEWEEVIPEAPLEGPLGPYKLSWVQDNGTQDELTVEGTRANLTGWDPQKDLIVRVCVSNAVGCGPWSQPLVVSSHDRAGQQGPPHSRTSWVPVVLGVLTALVTAAALALILLRKRRKETRFGQAFDSVMARGEPAVHFRAARSFNRERPERIEATLDSLGISDELKEKLEDVLIPEQQFTLGRMLGKGEFGSVREAQLKQEDGSFVKVAVKMLKADIIASSDIEEFLREAACMKEFDHPHVAKLVGVSLRSRAKGRLPIPMVILPFMKHGDLHAFLLASRIGENPFNLPLQTLIRFMVDIACGMEYLSSRNFIHRDLAARNCMLAEDMTVCVADFGLSRKIYSGDYYRQGCASKLPVKWLALESLADNLYTVQSDVWAFGVTMWEIMTRGQTPYAGIENAEIYNYLIGGNRLKQPPECMEDVYDLMYQCWSADPKQRPSFTCLRMELENILGQLSVLSASQDPLYINIERAEEPTAGGSLELPGRDQPYSGAGDGSGMGAVGGTPSDCRYILTPGGLAEQPGQAEHQPESPLNETQRLLLLQQGLLPHSSC,5.522878745280337
+C[C@@H]1C[C@H](O)C[C@@H]1n1c2nc(NC3CCN(CC3)S(C)(=O)=O)ncc2cc(C)c1=O,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,8.021819483062586
+Cc1ccc(cc1)-c1cc(ccc1S(C)(=O)=O)S(=O)(=O)c1ccc(CN)s1,MERPLCSHLCSCLAMLALLSPLSLAQYDSWPHYPEYFQQPAPEYHQPQAPANVAKIQLRLAGQKRKHSEGRVEVYYDGQWGTVCDDDFSIHAAHVVCRELGYVEAKSWTASSSYGKGEGPIWLDNLHCTGNEATLAACTSNGWGVTDCKHTEDVGVVCSDKRIPGFKFDNSLINQIENLNIQVEDIRIRAILSTYRKRTPVMEGYVEVKEGKTWKQICDKHWTAKNSRVVCGMFGFPGERTYNTKVYKMFASRRKQRYWPFSMDCTGTEAHISSCKLGPQVSLDPMKNVTCENGLPAVVSCVPGQVFSPDGPSRFRKAYKPEQPLVRLRGGAYIGEGRVEVLKNGEWGTVCDDKWDLVSASVVCRELGFGSAKEAVTGSRLGQGIGPIHLNEIQCTGNEKSIIDCKFNAESQGCNHEEDAGVRCNTPAMGLQKKLRLNGGRNPYEGRVEVLVERNGSLVWGMVCGQNWGIVEAMVVCRQLGLGFASNAFQETWYWHGDVNSNKVVMSGVKCSGTELSLAHCRHDGEDVACPQGGVQYGAGVACSETAPDLVLNAEMVQQTTYLEDRPMFMLQCAMEENCLSASAAQTDPTTGYRRLLRFSSQIHNNGQSDFRPKNGRHAWIWHDCHRHYHSMEVFTHYDLLNLNGTKVAEGHKASFCLEDTECEGDIQKNYECANFGDQGITMGCWDMYRHDIDCQWVDITDVPPGDYLFQVVINPNFEVAESDYSNNIMKCRSRYDGHRIWMYNCHIGGSFSEETEKKFEHFSGLLNNQLSPQ,6.585026652029182
+Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN([C@H]2CCCC[C@H]12)C(=O)c1ccc(C)o1,MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFVRILGCQCRGRGRRRRRRRRRLGGCAYTYRPWTRGGSLERSQSRKDSLDDSGSCLSGSQRTLPSASPSPGYLGRGAPPPVELCAFPEWKAPGALLSLPAPEPPGRRGRHDSGPLFTFKLLTEPESPGTDGGASNGGCEAAADVANGQPGFKSNMPLAPGQF,9.059999795537067
+Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,MDCQLSILLLLSCSVLDSFGELIPQPSNEVNLLDSKTIQGELGWISYPSHGWEEISGVDEHYTPIRTYQVCNVMDHSQNNWLRTNWVPRNSAQKIYVELKFTLRDCNSIPLVLGTCKETFNLYYMESDDDHGVKFREHQFTKIDTIAADESFTQMDLGDRILKLNTEIREVGPVNKKGFYLAFQDVGACVALVSVRVYFKKCPFTVKNLAMFPDTVPMDSQSLVEVRGSCVNNSKEEDPPRMYCSTEGEWLVPIGKCSCNAGYEERGFMCQACRPGFYKALDGNMKCAKCPPHSSTQEDGSMNCRCENNYFRADKDPPSMACTRPPSSPRNVISNINETSVILDWSWPLDTGGRKDVTFNIICKKCGWNIKQCEPCSPNVRFLPRQFGLTNTTVTVTDLLAHTNYTFEIDAVNGVSELSSPPRQFAAVSITTNQAAPSPVLTIKKDRTSRNSISLSWQEPEHPNGIILDYEVKYYEKQEQETSYTILRARGTNVTISSLKPDTIYVFQIRARTAAGYGTNSRKFEFETSPDSFSISGESSQVVMIAISAAVAIILLTVVIYVLIGRFCGYKSKHGADEKRLHFGNGHLKLPGLRTYVDPHTYEDPTQAVHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKVSDFGLSRVLEDDPEAAYTTRGGKIPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIRNPGSLKIITSAAARPSNLLLDQSNVDITTFRTTGDWLNGVWTAHCKEIFTGVEYSSCDTIAKISTDDMKKVGVTVVGPQKKIISSIKALETQSKNGPVPV,5.638272163982407
+OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12,MCFSFIMPPAMADILDIWAVDSQIASDGSIPVDFLLPTGIYIQLEVPREATISYIKQMLWKQVHNYPMFNLLMDIDSYMFACVNQTAVYEELEDETRRLCDVRPFLPVLKLVTRSCDPGEKLDSKIGVLIGKGLHEFDSLKDPEVNEFRRKMRKFSEEKILSLVGLSWMDWLKQTYPPEHEPSIPENLEDKLYGGKLIVAVHFENCQDVFSFQVSPNMNPIKVNELAIQKRLTIHGKEDEVSPYDYVLQVSGRVEYVFGDHPLIQFQYIRNCVMNRALPHFILVECCKIKKMYEQEMIAIEAAINRNSSNLPLPLPPKKTRIISHVWENNNPFQIVLVKGNKLNTEETVKVHVRAGLFHGTELLCKTIVSSEVSGKNDHIWNEPLEFDINICDLPRMARLCFAVYAVLDKVKTKKSTKTINPSKYQTIRKAGKVHYPVAWVNTMVFDFKGQLRTGDIILHSWSSFPDELEEMLNPMGTVQTNPYTENATALHVKFPENKKQPYYYPPFDKIIEKAAEIASSDSANVSSRGGKKFLPVLKEILDRDPLSQLCENEMDLIWTLRQDCREIFPQSLPKLLLSIKWNKLEDVAQLQALLQIWPKLPPREALELLDFNYPDQYVREYAVGCLRQMSDEELSQYLLQLVQVLKYEPFLDCALSRFLLERALGNRRIGQFLFWHLRSEVHIPAVSVQFGVILEAYCRGSVGHMKVLSKQVEALNKLKTLNSLIKLNAVKLNRAKGKEAMHTCLKQSAYREALSDLQSPLNPCVILSELYVEKCKYMDSKMKPLWLVYNNKVFGEDSVGVIFKNGDDLRQDMLTLQMLRLMDLLWKEAGLDLRMLPYGCLATGDRSGLIEVVSTSETIADIQLNSSNVAAAAAFNKDALLNWLKEYNSGDDLDRAIEEFTLSCAGYCVASYVLGIGDRHSDNIMVKKTGQLFHIDFGHILGNFKSKFGIKRERVPFILTYDFIHVIQQGKTGNTEKFGRFRQCCEDAYLILRRHGNLFITLFALMLTAGLPELTSVKDIQYLKDSLALGKSEEEALKQFKQKFDEALRESWTTKVNWMAHTVRKDYRS,5.6020599913279625
+COc1ccc(cc1OC)S(=O)(=O)Nc1nc2ccccc2s1,MSQWYELQQLDSKFLEQVHQLYDDSFPMEIRQYLAQWLEKQDWEHAANDVSFATIRFHDLLSQLDDQYSRFSLENNFLLQHNIRKSKRNLQDNFQEDPIQMSMIIYSCLKEERKILENAQRFNQAQSGNIQSTVMLDKQKELDSKVRNVKDKVMCIEHEIKSLEDLQDEYDFKCKTLQNREHETNGVAKSDQKQEQLLLKKMYLMLDNKRKEVVHKIIELLNVTELTQNALINDELVEWKRRQQSACIGGPPNACLDQLQNWFTIVAESLQQVRQQLKKLEELEQKYTYEHDPITKNKQVLWDRTFSLFQQLIQSSFVVERQPCMPTHPQRPLVLKTGVQFTVKLRLLVKLQELNYNLKVKVLFDKDVNERNTVKGFRKFNILGTHTKVMNMEESTNGSLAAEFRHLQLKEQKNAGTRTNEGPLIVTEELHSLSFETQLCQPGLVIDLETTSLPVVVISNVSQLPSGWASILWYNMLVAEPRNLSFFLTPPCARWAQLSEVLSWQFSSVTKRGLNVDQLNMLGEKLLGPNASPDGLIPWTRFCKENINDKNFPFWLWIESILELIKKHLLPLWNDGCIMGFISKERERALLKDQQPGTFLLRFSESSREGAITFTWVERSQNGGEPDFHAVEPYTKKELSAVTFPDIIRNYKVMAAENIPENPLKYLYPNIDKDHAFGKYYSRPKEAPEPMELDGPKGTGYIKTELISVSEVHPSRLQTTDNLLPMSPEEFDEVSRIVGSVEFDSMMNTV,4.254144804826271
+NC(=S)N1N=C(CC1c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1,MELAALCRWGLLLALLPPGAASTQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLNNTTPVTGASPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTAEDGTQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDGDPASNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSGVKPDLSYMPIWKFPDEEGACQPCPINCTHSCVDLDDKGCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRKYTMRRLLQETELVEPLTPSGAMPNQAQMRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDETEYHADGGKVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQNEDLGPASPLDSTFYRSLLEDDDMGDLVDAEEYLVPQQGFFCPDPAPGAGGMVHHRHRSSSTRSGGGDLTLGLEPSEEEAPRSPLAPSEGAGSDVFDGDLGMGAAKGLQSLPTHDPSPLQRYSEDPTVPLPSETDGYVAPLTCSPQPEYVNQPDVRPQPPSPREGPLPAARPAGATLERPKTLSPGKNGVVKDVFAFGGAVENPEYLTPQGGAAPQPHPPPAFSPAFDNLYYWDQDPPERGAPPSTFKGTPTAENPEYLGLDVPV,5.164943898279883
+FC(F)(F)CC(=O)N1CCC(CC1)Nc1ncnc2ccc(cc12)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,5.6548223834572955
+Fc1ccccc1S(=O)(=O)NNC(=O)c1cccc(OCC2CCCCC2)c1,MVKLANPLYTEWILEAIKKVKKQKQRPSEERICNAVSSSHGLDRKTVLEQLELSVKDGTILKVSNKGLNSYKDPDNPGRIALPKPRNHGKLDNKQNVDWNKLIKRAVEGLAESGGSTLKSIERFLKGQKDVSALFGGSAASGFHQQLRLAIKRAIGHGRLLKDGPLYRLNTKATNVDGKESCESLSCLPPVSLLPHEKDKPVAEPIPICSFCLGTKEQNREKKPEELISCADCGNSGHPSCLKFSPELTVRVKALRWQCIECKTCSSCRDQGKNADNMLFCDSCDRGFHMECCDPPLTRMPKGMWICQICRPRKKGRKLLQKKAAQIKRRYTNPIGRPKNRLKKQNTVSKGPFSKVRTGPGRGRKRKITLSSQSASSSSEEGYLERIDGLDFCRDSNVSLKFNKKTKGLIDGLTKFFTPSPDGRKARGEVVDYSEQYRIRKRGNRKSSTSDWPTDNQDGWDGKQENEERLFGSQEIMTEKDMELFRDIQEQALQKVGVTGPPDPQVRCPSVIEFGKYEIHTWYSSPYPQEYSRLPKLYLCEFCLKYMKSRTILQQHMKKCGWFHPPANEIYRKNNISVFEVDGNVSTIYCQNLCLLAKLFLDHKTLYYDVEPFLFYVLTQNDVKGCHLVGYFSKEKHCQQKYNVSCIMILPQYQRKGYGRFLIDFSYLLSKREGQAGSPEKPLSDLGRLSYMAYWKSVILECLYHQNDKQISIKKLSKLTGICPQDITSTLHHLRMLDFRSDQFVIIRREKLIQDHMAKLQLNLRPVDVDPECLRWTPVIVSNSVVSEEEEEEAEEGENEEPQCQERELEISVGKSVSHENKEQDSYSVESEKKPEVMAPVSSTRLSKQVLPHDSLPANSQPSRRGRWGRKNRKTQERFGDKDSKLLLEETSSAPQEQYGECGEKSEATQEQYTESEEQLVASEEQPSQDGKPDLPKRRLSEGVEPWRGQLKKSPEALKCRLTEGSERLPRRYSEGDRAVLRGFSESSEEEEEPESPRSSSPPILTKPTLKRKKPFLHRRRRVRKRKHHNSSVVTETISETTEVLDEPFEDSDSERPMPRLEPTFEIDEEEEEEDENELFPREYFRRLSSQDVLRCQSSSKRKSKDEEEDEESDDADDTPILKPVSLLRKRDVKNSPLEPDTSTPLKKKKGWPKGKSRKPIHWKKRPGRKPGFKLSREIMPVSTQACVIEPIVSIPKAGRKPKIQESEETVEPKEDMPLPEERKEEEEMQAEAEEAEEGEEEDAASSEVPAASPADSSNSPETETKEPEVEEEEEKPRVSEEQRQSEEEQQELEEPEPEEEEDAAAETAQNDDHDADDEDDGHLESTKKKELEEQPTREDVKEEPGVQESFLDANMQKSREKIKDKEETELDSEEEQPSHDTSVVSEQMAGSEDDHEEDSHTKEELIELKEEEEIPHSELDLETVQAVQSLTQEESSEHEGAYQDCEETLAACQTLQSYTQADEDPQMSMVEDCHASEHNSPISSVQSHPSQSVRSVSSPNVPALESGYTQISPEQGSLSAPSMQNMETSPMMDVPSVSDHSQQVVDSGFSDLGSIESTTENYENPSSYDSTMGGSICGNSSSQSSCSYGGLSSSSSLTQSSCVVTQQMASMGSSCSMMQQSSVQPAANCSIKSPQSCVVERPPSNQQQQPPPPPPQQPQPPPPQPQPAPQPPPPQQQPQQQPQPQPQQPPPPPPPQQQPPLSQCSMNNSFTPAPMIMEIPESGSTGNISIYERIPGDFGAGSYSQPSATFSLAKLQQLTNTIMDPHAMPYSHSPAVTSYATSVSLSNTGLAQLAPSHPLAGTPQAQATMTPPPNLASTTMNLTSPLLQCNMSATNIGIPHTQRLQGQMPVKGHISIRSKSAPLPSAAAHQQQLYGRSPSAVAMQAGPRALAVQRGMNMGVNLMPTPAYNVNSMNMNTLNAMNSYRMTQPMMNSSYHSNPAYMNQTAQYPMQMQMGMMGSQAYTQQPMQPNPHGNMMYTGPSHHSYMNAAGVPKQSLNGPYMRR,6.920818753952375
+COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCN(C)CC2)ccc1OC,MDSGPLWDANPTPRGTLSAPNATTPWLGRDEELAKVEIGVLATVLVLATGGNLAVLLTLGQLGRKRSRMHLFVLHLALTDLAVALFQVLPQLLWDITYRFQGPDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLQQPGQSTYLLIAAPWLLAAIFSLPQVFIFSLREVIQGSGVLDCWADFGFPWGPRAYLTWTTLAIFVLPVTMLTACYSLICHEICKNLKVKTQAWRVGGGGWRTWDRPSPSTLAATTRGLPSRVSSINTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDKNAPDEDSTNVAFTISMLLGNLNSCCNPWIYMGFNSHLLPRPLRHLACCGGPQPRMRRRLSDGSLSSRHTTLLTRSSCPATLSLSLSLTLSGRPRPEESPRDLELADGEGTAETIIF,10.522878745280337
+CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O,MNECHYDKHMDFFYNRSNTDTVDDWTGTKLVIVLCVGTFFCLFIFFSNSLVIAAVIKNRKFHFPFYYLLANLAAADFFAGIAYVFLMFNTGPVSKTLTVNRWFLRQGLLDSSLTASLTNLLVIAVERHMSIMRMRVHSNLTKKRVTLLILLVWAIAIFMGAVPTLGWNCLCNISACSSLAPIYSRSYLVFWTVSNLMAFLIMVVVYLRIYVYVKRKTNVLSPHTSGSISRRRTPMKLMKTVMTVLGAFVVCWTPGLVVLLLDGLNCRQCGVQHVKRWFLLLALLNSVVNPIIYSYKDEDMYGTMKKMICCFSQENPERRPSRIPSTVLSRSDTGSQYIEDSISQGAVCNKSTS,6.580044251510242
+Fc1c(cccc1C(F)(F)F)C(=O)N1CCc2c(C1)nnn2-c1ccccn1,MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKLYQRKEPVISSVHTKVKGIAEVKEEIVENGVKKLVHSVFDTADYTFPLQGNSFFVMTNFLKTEGQEQRLCPEYPTRRTLCSSDRGCKKGWMDPQSKGIQTGRCVVYEGNQKTCEVSAWCPIEAVEEAPRPALLNSAENFTVLIKNNIDFPGHNYTTRNILPGLNITCTFHKTQNPQCPIFRLGDIFRETGDNFSDVAIQGGIMGIEIYWDCNLDRWFHHCRPKYSFRRLDDKTTNVSLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLAAVFIDFLIDTYSSNCCRSHIYPWCKCCQPCVVNEYYYRKKCESIVEPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY,7.199970640755866
+COC(=O)C1=C(CC2CCC1S2=O)c1ccccc1,MSKSKCSVGLMSSVVAPAKEPNAMGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPVLKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHSGDSGGNGPGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,5.221848749616356
+CC(=O)N1CCc2c(C1)c(Nc1cccc(C)c1)nn2Cc1ccncc1,MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF,5.284832642151542
+Cc1cc(on1)-c1nnc(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)n1C,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,8.590066876668706
+Cc1cc(C)c(OCCCNCc2ccccc2)c(Br)c1,MQLQRLGAPLLKRLVGGCIRQSTAPIMPCVVVSGSGVFLTPVRTYMPLPNDQSDFSPYIEIDLPSESRIQSLHKSGLAAQEWVACEKVHGTNFGIYLINQGDHEVVRFAKRSGIMDPNENFFGYHILIDEFTAQIRILNDLLKQKYGLSRVGRLVLNGELFGAKYKHPLVPKSEKWCTLPNGKKFPIAGVQIQREPFPQYSPELHFFAFDIKYSVSGAEEDFVLLGYDEFVEFSSKVPNLLYARALVRGTLDECLAFDVENFMTPLPALLGLGNYPLEGNLAEGVVIRHVRRGDPAVEKHNVSTIIKLRCSSFMELKHPGKQKELKETFIDTVRSGALRRVRGNVTVISDSMLPQVEAAANDLLLNNVSDGRLSNVLSKIGREPLLSGEVSQVDVVLMLAKDALKDFLKEVDSLVLNTTLAFRKLLITNVYFESKRLVEQKWKELMQEEAAAQSEAIPPLSPAAPTKGE,4.015207240598474
+CC1(CCNC1)c1ccc(NC(=O)c2ccccc2)cc1,MHLCHNSANISHTNSNWSRDVRASLYSLISLIILTTLVGNLIVIISISHFKQLHTPTNWLLHSMAVVDFLLGCLVMPYSMVRTVEHCWYFGELFCKLHTSTDIMLSSASILHLAFISIDRYYAVCDPLRYKAKINLAAIFVMILISWSLPAVFAFGMIFLELNLEGVEELYHNQVFCLRGCFPFFSKVSGVLAFMTSFYIPGSVMLFVYYRIYFIAKGQARSINRANLQVGLEGESRAPQSKETKAAKTLGIMVGVFLLCWCPFFFCMVLDPFLGYVIPPTLNDTLNWFGYLNSAFNPMVYAFFYPWFRRALKMVLFGKIFQKDSSRSKLFL,5.525652592963224
+C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQLQQRGHEIVVLAPDASLYIRDGAFYTLKTYPVPFQREDVKESFVSLGHNVFENDSFLQRVIKTYKKIKKDSAMLLSGCSHLLHNKELMASLAESSFDVMLTDPFLPCSPIVAQYLSLPTVFFLHALPCSLEFEATQCPNPFSYVPRPLSSHSDHMTFLQRVKNMLIAFSQNFLCDVVYSPYATLASEFLQREVTVQDLLSSASVWLFRSDFVKDYPRPIMPNMVFVGGINCLHQNPLSQEFEAYINASGEHGIVVFSLGSMVSEIPEKKAMAIADALGKIPQTVLWRYTGTRPSNLANNTILVKWLPQNDLLGHPMTRAFITHAGSHGVYESICNGVPMVMMPLFGDQMDNAKRMETKGAGVTLNVLEMTSEDLENALKAVINDKSYKENIMRLSSLHKDRPVEPLDLAVFWVEFVMRHKGAPHLRPAAHDLTWYQYHSLDVIGFLLAVVLTVAFITFKCCAYGYRKCLGKKGRVKKAHKSKTH,4.0
+CS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(CC3(CCC3)C(F)(F)F)C2)cc1F,MDDRCYPVIFPDERNFRPFTSDSLAAIEKRIAIQKEKKKSKDQTGEVPQPRPQLDLKASRKLPKLYGDIPRELIGKPLEDLDPFYRNHKTFMVLNRKRTIYRFSAKHALFIFGPFNSIRSLAIRVSVHSLFSMFIIGTVIINCVFMATGPAKNSNSNNTDIAECVFTGIYIFEALIKILARGFILDEFSFLRDPWNWLDSIVIGIAIVSYIPGITIKLLPLRTFRVFRALKAISVVSRLKVIVGALLRSVKKLVNVIILTFFCLSIFALVGQQLFMGSLNLKCISRDCKNISNPEAYDHCFEKKENSPEFKMCGIWMGNSACSIQYECKHTKINPDYNYTNFDNFGWSFLAMFRLMTQDSWEKLYQQTLRTTGLYSVFFFIVVIFLGSFYLINLTLAVVTMAYEEQNKNVAAEIEAKEKMFQEAQQLLKEEKEALVAMGIDRSSLTSLETSYFTPKKRKLFGNKKRKSFFLRESGKDQPPGSDSDEDCQKKPQLLEQTKRLSQNLSLDHFDEHGDPLQRQRALSAVSILTITMKEQEKSQEPCLPCGENLASKYLVWNCCPQWLCVKKVLRTVMTDPFTELAITICIIINTVFLAMEHHKMEASFEKMLNIGNLVFTSIFIAEMCLKIIALDPYHYFRRGWNIFDSIVALLSFADVMNCVLQKRSWPFLRSFRVLRVFKLAKSWPTLNTLIKIIGNSVGALGSLTVVLVIVIFIFSVVGMQLFGRSFNSQKSPKLCNPTGPTVSCLRHWHMGDFWHSFLVVFRILCGEWIENMWECMQEANASSSLCVIVFILITVIGKLVVLNLFIALLLNSFSNEERNGNLEGEARKTKVQLALDRFRRAFCFVRHTLEHFCHKWCRKQNLPQQKEVAGGCAAQSKDIIPLVMEMKRGSETQEELGILTSVPKTLGVRHDWTWLAPLAEEEDDVEFSGEDNAQRITQPEPEQQAYELHQENKKPTSQRVQSVEIDMFSEDEPHLTIQDPRKKSDVTSILSECSTIDLQDGFGWLPEMVPKKQPERCLPKGFGCCFPCCSVDKRKPPWVIWWNLRKTCYQIVKHSWFESFIIFVILLSSGALIFEDVHLENQPKIQELLNCTDIIFTHIFILEMVLKWVAFGFGKYFTSAWCCLDFIIVIVSVTTLINLMELKSFRTLRALRPLRALSQFEGMKVVVNALIGAIPAILNVLLVCLIFWLVFCILGVYFFSGKFGKCINGTDSVINYTIITNKSQCESGNFSWINQKVNFDNVGNAYLALLQVATFKGWMDIIYAAVDSTEKEQQPEFESNSLGYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQQKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPLNKCQGLVFDIVTSQIFDIIIISLIILNMISMMAESYNQPKAMKSILDHLNWVFVVIFTLECLIKIFALRQYYFTNGWNLFDCVVVLLSIVSTMISTLENQEHIPFPPTLFRIVRLARIGRILRLVRAARGIRTLLFALMMSLPSLFNIGLLLFLIMFIYAILGMNWFSKVNPESGIDDIFNFKTFASSMLCLFQISTSAGWDSLLSPMLRSKESCNSSSENCHLPGIATSYFVSYIIISFLIVVNMYIAVILENFNTATEESEDPLGEDDFDIFYEVWEKFDPEATQFIKYSALSDFADALPEPLRVAKPNKYQFLVMDLPMVSEDRLHCMDILFAFTARVLGGSDGLDSMKAMMEEKFMEANPLKKLYEPIVTTTKRKEEERGAAIIQKAFRKYMMKVTKGDQGDQNDLENGPHSPLQTLCNGDLSSFGVAKGKVHCD,8.193820026016112
+CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CCC4=O)ccc5C(N)=O,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,6.958607314841775
+CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(c1)-c1sc(=O)[nH]c1O,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,7.229147988357855
+CCN1C2=N[C@H](Cc3ccccc3)CN2c2c(nc(Br)n2Cc2ccc(OC)cc2)C1=O,MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKATREMVNAWFAERVHTIPVCKEGIRGHTESCSCPLQQSPRADNSAPGTPTRKISASEFDRPLRPIVVKDSEGTVSFLSDSEKKEQMPLTPPRFDHDEGDQCSRLLELVKDISSHLDVTALCHKIFLHIHGLISADRYSLFLVCEDSSNDKFLISRLFDVAEGSTLEEVSNNCIRLEWNKGIVGHVAALGEPLNIKDAYEDPRFNAEVDQITGYKTQSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAAYLAFCGIVLHNAQLYETSLLENKRNQVLLDLASLIFEEQQSLEVILKKIAATIISFMQVQKCTIFIVDEDCSDSFSSVFHMECEELEKSSDTLTREHDANKINYMYAQYVKNTMEPLNIPDVSKDKRFPWTTENTGNVNQQCIRSLLCTPIKNGKKNKVIGVCQLVNKMEENTGKVKPFNRNDEQFLEAFVIFCGLGIQNTQMYEAVERAMAKQMVTLEVLSYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN,7.318758762624412
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,MRLLLALLGVLLSVPGPPVLSLEASEEVELEPCLAPSLEQQEQELTVALGQPVRLCCGRAERGGHWYKEGSRLAPAGRVRGWRGRLEIASFLPEDAGRYLCLARGSMIVLQNLTLITGDSLTSSNDDEDPKSHRDPSNRHSYPQQAPYWTHPQRMEKKLHAVPAGNTVKFRCPAAGNPTPTIRWLKDGQAFHGENRIGGIRLRHQHWSLVMESVVPSDRGTYTCLVENAVGSIRYNYLLDVLERSPHRPILQAGLPANTTAVVGSDVELLCKVYSDAQPHIQWLKHIVINGSSFGADGFPYVQVLKTADINSSEVEVLYLRNVSAEDAGEYTCLAGNSIGLSYQSAWLTVLPEEDPTWTAAAPEARYTDIILYASGSLALAVLLLLAGLYRGQALHGRHPRPPATVQKLSRFPLARQFSLESGSSGKSSSSLVRGVRLSSSGPALLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSEEYLDLRLTFGPYSPSGGDASSTCSSSDSVFSHDPLPLGSSSFPFGSGVQT,5.0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,MSFFNFRKIFKLGSEKKKKQYEHVKRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLAAAKVIDTKSEEELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAVDAVMLELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLDGDIKLADFGVSAKNTRTIQRRDSFIGTPYWMAPEVVMCETSKDRPYDYKADVWSLGITLIEMAEIEPPHHELNPMRVLLKIAKSEPPTLAQPSRWSSNFKDFLKKCLEKNVDARWTTSQLLQHPFVTVDSNKPIRELIAEAKAEVTEEVEDGKEEDEEEETENSLPIPASKRASSDLSIASSEEDKLSQNACILESVSEKTERSNSEDKLNSKILNEKPTTDEPEKAVEDINEHITDAQLEAMTELHDRTAVIKENEREKRPKLENLPDTEDQETVDINSVSEGKENNIMITLETNIEHNLKSEEEKDQEKQQMFENKLIKSEEIKDTILQTVDLVSQETGEKEANIQAVDSEVGLTKEDTQEKLGEDDKTQKDVISNTSDVIGTCEAADVAQKVDEDSAEDTQSNDGKEVVEVGQKLINKPMVGPEAGGTKEVPIKEIVEMNEIEEGKNKEQAINSSENIMDINEEPGTTEGEEITESSSTEEMEVRSVVADTDQKALGSEVQDASKVTTQIDKEKKEIPVSIKKEPEVTVVSQPTEPQPVLIPSININSDSGENKEEIGSLSKTETILPPESENPKENDNDSGTGSTADTSSIDLNLSISSFLSKTKDSGSISLQETRRQKKTLKKTRKFIVDGVEVSVTTSKIVTDSDSKTEELRFLRRQELRELRFLQKEEQRAQQQLNSKLQQQREQIFRRFEQEMMSKKRQYDQEIENLEKQQKQTIERLEQEHTNRLRDEAKRIKGEQEKELSKFQNMLKNRKKEVINEVEKAPKELRKELMKRRKEELAQSQHAQEQEFVQKQQQELDGSLKKIIQQQKAELANIERECLNNKQQLMRAREAAIWELEERHLQEKHQLLKQQLKDQYFMQRHQLLKRHEKETEQMQRYNQRLIEELKNRQTQERARLPKIQRSEAKTRMAMFKKSLRINSTATPDQDRDKIKQFAAQEEKRQKNERMAQHQKHENQMRDLQLQCEANVRELHQLQNEKCHLLVEHETQKLKELDEEHSQELKEWREKLRPRKKTLEEEFARKLQEQEVFFKMTGESECLNPSTQSRISKFYPIPSLHSTGS,6.036212172654444
+Clc1ccc(nc1)-n1c(nc2ccncc12)-c1cnc(nc1)N1CCOCC1,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,5.0
+CNC(=N)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,7.221848749616356
+Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)[N+]([O-])=O,MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLGEVGTLQFAELHRSRTLQVVFEAYPPPTVLWFKDNRTLGDSSAGEIALSTRNVSETRYVSELTLVRVKVAEAGHYTMRAFHEDAEVQLSFQLQINVPVRVLELSESHPDSGEQTVRCRGRGMPQPNIIWSACRDLKRCPRELPPTLLGNSSEEESQLETNVTYWEEEQEFEVVSTLRLQHVDRPLSVRCTLRNAVGQDTQEVIVVPHSLPFKVVVISAILALVVLTIISLIILIMLWQKKPRYEIRWKVIESVSSDGHEYIYVDPMQLPYDSTWELPRDQLVLGRTLGSGAFGQVVEATAHGLSHSQATMKVAVKMLKSTARSSEKQALMSELKIMSHLGPHLNVVNLLGACTKGGPIYIITEYCRYGDLVDYLHRNKHTFLQHHSDKRRPPSAELYSNALPVGLPLPSHVSLTGESDGGYMDMSKDESVDYVPMLDMKGDVKYADIESSNYMAPYDNYVPSAPERTCRATLINESPVLSYMDLVGFSYQVANGMEFLASKNCVHRDLAARNVLICEGKLVKICDFGLARDIMRDSNYISKGSTFLPLKWMAPESIFNSLYTTLSDVWSFGILLWEIFTLGGTPYPELPMNEQFYNAIKRGYRMAQPAHASDEIYEIMQKCWEEKFEIRPPFSQLVLLLERLLGEGYKKKYQQVDEEFLRSDHPAILRSQARLPGFHGLRSPLDTSSVLYTAVQPNEGDNDYIIPLPDPKPEVADEGPLEGSPSLASSTLNEVNTSSTISCDSPLEPQDEPEPEPQLELQVEPEPELEQLPDSGCPAPRAEAEDSFL,4.0
+CO[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCc2nn(C)cc2C1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.542118103266008
+COCCn1c2cc3c(Nc4ccc(OC)c(OC)c4)ncnc3cc2oc1=O,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,7.259637310505756
+CC(C)c1nc2CCN(CCc2c(Nc2ccc(cc2)C(F)(F)F)n1)c1ncc(OC=O)cc1Cl,MEQRASLDSEESESPPQENSCLDPPDRDPNCKPPPVKPHIFTTRSRTRLFGKGDSEEASPLDCPYEEGGLASCPIITVSSVLTIQRPGDGPASVRPSSQDSVSAGEKPPRLYDRRSIFDAVAQSNCQELESLLPFLQRSKKRLTDSEFKDPETGKTCLLKAMLNLHNGQNDTIALLLDVARKTDSLKQFVNASYTDSYYKGQTALHIAIERRNMTLVTLLVENGADVQAAANGDFFKKTKGRPGFYFGELPLSLAACTNQLAIVKFLLQNSWQPADISARDSVGNTVLHALVEVADNTVDNTKFVTSMYNEILILGAKLHPTLKLEEITNRKGLTPLALAASSGKIGVLAYILQREIHEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFFVYCLYMIIFTAAAYYRPVEGLPPYKLKNTVGDYFRVTGEILSVSGGVYFFFRGIQYFLQRRPSLKSLFVDSYSEILFFVQSLFMLVSVVLYFSQRKEYVASMVFSLAMGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYLVFLFGFSTAVVTLIEDGKNNSLPMESTPHKCRGSACKPGNSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGFTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSGRVSGRNWKNFALVPLLRDASTRDRHATQQEEVQLKHYTGSLKPEDAEVFKDSMVPGEK,5.694648630553376
+FC(F)Oc1ccc(NCc2cc3C(=O)N(CCn3n2)c2ccc(F)cc2F)c(F)c1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLRSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNLRNPWFQEFWQHRFQCRLEGFAQENSKYNKTCNSSLTLRTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLDSLMKTNFTGVSGDMILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKNNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVIFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSTRGQHLWQRLSVHINKKENPNQTAVIKPFPKSTENRGPGAAAGGGSGPGVAGAGNAGCTATGGPEPPDAGPKALYDVAEAEESFPAAARPRSPSPISTLSHLAGSAGRTDDDAPSLHSETAARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAATPGPPGTPICSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQGATGVSPAQETPTGAESAPGKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,4.522878745280337
+COc1ccc(cc1)C(=O)N1c2ccccc2Sc2ccc(OC)cc12,MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEAAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDAKNMMAACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATADEQGEFEEEGEEDEA,5.490797477668897
+CC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLGEVGTLQFAELHRSRTLQVVFEAYPPPTVLWFKDNRTLGDSSAGEIALSTRNVSETRYVSELTLVRVKVAEAGHYTMRAFHEDAEVQLSFQLQINVPVRVLELSESHPDSGEQTVRCRGRGMPQPNIIWSACRDLKRCPRELPPTLLGNSSEEESQLETNVTYWEEEQEFEVVSTLRLQHVDRPLSVRCTLRNAVGQDTQEVIVVPHSLPFKVVVISAILALVVLTIISLIILIMLWQKKPRYEIRWKVIESVSSDGHEYIYVDPMQLPYDSTWELPRDQLVLGRTLGSGAFGQVVEATAHGLSHSQATMKVAVKMLKSTARSSEKQALMSELKIMSHLGPHLNVVNLLGACTKGGPIYIITEYCRYGDLVDYLHRNKHTFLQHHSDKRRPPSAELYSNALPVGLPLPSHVSLTGESDGGYMDMSKDESVDYVPMLDMKGDVKYADIESSNYMAPYDNYVPSAPERTCRATLINESPVLSYMDLVGFSYQVANGMEFLASKNCVHRDLAARNVLICEGKLVKICDFGLARDIMRDSNYISKGSTFLPLKWMAPESIFNSLYTTLSDVWSFGILLWEIFTLGGTPYPELPMNEQFYNAIKRGYRMAQPAHASDEIYEIMQKCWEEKFEIRPPFSQLVLLLERLLGEGYKKKYQQVDEEFLRSDHPAILRSQARLPGFHGLRSPLDTSSVLYTAVQPNEGDNDYIIPLPDPKPEVADEGPLEGSPSLASSTLNEVNTSSTISCDSPLEPQDEPEPEPQLELQVEPEPELEQLPDSGCPAPRAEAEDSFL,6.920818753952375
+CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1F)-c1cnn(C)c1)nn2[C@@H]1CCOC1,MCPEEGGAAGLGELRSWWEVPAIAHFCSLFRTAFRLPDFEIEELEAALHRDDVEFISDLIACLLQGCYQRRDITPQTFHSYLEDIINYRWELEEGKPNPLREASFQDLPLRTRVEILHRLCDYRLDADDVFDLLKGLDADSLRVEPLGEDNSGALYWYFYGTRMYKEDPVQGKSNGELSLSRESEGQKNVSSIPGKTGKRRGRPPKRKKLQEEILLSEKQEENSLASEPQTRHGSQGPGQGTWWLLCQTEEEWRQVTESFRERTSLRERQLYKLLSEDFLPEICNMIAQKGKRPQRTKAELHPRWMSDHLSIKPVKQEETPVLTRIEKQKRKEEEEERQILLAVQKKEQEQMLKEERKRELEEKVKAVEGMCSVRVVWRGACLSTSRPVDRAKRRKLREERAWLLAQGKELPPELSHLDPNSPMREEKKTKDLFELDDDFTAMYKVLDVVKAHKDSWPFLEPVDESYAPNYYQIIKAPMDISSMEKKLNGGLYCTKEEFVNDMKTMFRNCRKYNGESSEYTKMSDNLERCFHRAMMKHFPGEDGDTDEEFWIREDEKREKRRSRAGRSGGSHVWTRSRDPEGSSRKQQPMENGGKSLPPTRRAPSSGDDQSSSSTQPPREVGTSNGRGFSHPLHCGGTPSQAPFLNQMRPAVPGTFGPLRGSDPATLYGSSGVPEPHPGEPVQQRQPFTMQPPVGINSLRGPRLGTPEEKQMCGGLTHLSNMGPHPGSLQLGQISGPSQDGSMYAPAQFQPGFIPPRHGGAPARPPDFPESSEIPPSHMYRSYKYLNRVHSAVWNGNHGATNQGPLGPDEKPHLGPGPSHQPRTLGHVMDSRVMRPPVPPNQWTEQSGFLPHGVPSSGYMRPPCKSAGHRLQPPPVPAPSSLFGAPAQALRGVQGGDSMMDSPEMIAMQQLSSRVCPPGVPYHPHQPAHPRLPGPFPQVAHPMSVTVSAPKPALGNPGRAPENSEAQEPENDQAEPLPGLEEKPPGVGTSEGVYLTQLPHPTPPLQTDCTRQSSPQERETVGPELKSSSSESADNCKAMKGKNPWPSDSSYPGPAAQGCVRDLSTVADRGALSENGVIGEASPCGSEGKGLGSSGSEKLLCPRGRTLQETMPCTGQNAATPPSTDPGLTGGTVSQFPPLYMPGLEYPNSAAHYHISPGLQGVGPVMGGKSPASHPQHFPPRGFQSNHPHSGGFPRYRPPQGMRYSYHPPPQPSYHHYQRTPYYACPQSFSDWQRPLHPQGSPSGPPASQPPPPRSLFSDKNAMASLQGCETLNAALTSPTRMDAVAAKVPNDGQNPGPEEEKLDESMERPESPKEFLDLDNHNAATKRQSSLSASEYLYGTPPPLSSGMGFGSSAFPPHSVMLQTGPPYTPQRPASHFQPRAYSSPVAALPPHHPGATQPNGLSQEGPIYRCQEEGLGHFQAVMMEQIGTRSGIRGPFQEMYRPSGMQMHPVQSQASFPKTPTAATSQEEVPPHKPPTLPLDQS,4.698970004336019
+OC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,MVALPMVLVLLLVLSRGESELDAKIPSTGDATEWRNPHLSMLGSCQPAPSCQKCILSHPSCAWCKQLNFTASGEAEARRCARREELLARGCPLEELEEPRGQQEVLQDQPLSQGARGEGATQLAPQRVRVTLRPGEPQQLQVRFLRAEGYPVDLYYLMDLSYSMKDDLERVRQLGHALLVRLQEVTHSVRIGFGSFVDKTVLPFVSTVPSKLRHPCPTRLERCQSPFSFHHVLSLTGDAQAFEREVGRQSVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGKLGGIFMPSDGHCHLDSNGLYSRSTEFDYPSVGQVAQALSAANIQPIFAVTSAALPVYQELSKLIPKSAVGELSEDSSNVVQLIMDAYNSLSSTVTLEHSSLPPGVHISYESQCEGPEKREGKAEDRGQCNHVRINQTVTFWVSLQATHCLPEPHLLRLRALGFSEELIVELHTLCDCNCSDTQPQAPHCSDGQGHLQCGVCSCAPGRLGRLCECSVAELSSPDLESGCRAPNGTGPLCSGKGHCQCGRCSCSGQSSGHLCECDDASCERHEGILCGGFGRCQCGVCHCHANRTGRACECSGDMDSCISPEGGLCSGHGRCKCNRCQCLDGYYGALCDQCPGCKTPCERHRDCAECGAFRTGPLATNCSTACAHTNVTLALAPILDDGWCKERTLDNQLFFFLVEDDARGTVVLRVRPQEKGADHTQAIVLGCVGGIVAVGLGLVLAYRLSVEIYDRREYSRFEKEQQQLNWKQDSNPLYKSAITTTINPRFQEADSPTL,5.628932137728263
+CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O,MEPAAGFLSPRPFQRAAAAPAPPAGPGPPPSALRGPELEMLAGLPTSDPGRLITDPRSGRTYLKGRLLGKGGFARCYEATDTETGSAYAVKVIPQSRVAKPHQREKILNEIELHRDLQHRHIVRFSHHFEDADNIYIFLELCSRKSLAHIWKARHTLLEPEVRYYLRQILSGLKYLHQRGILHRDLKLGNFFITENMELKVGDFGLAARLEPPEQRKKTICGTPNYVAPEVLLRQGHGPEADVWSLGCVMYTLLCGSPPFETADLKETYRCIKQVHYTLPASLSLPARQLLAAILRASPRDRPSIDQILRHDFFTKGYTPDRLPISSCVTVPDLTPPNPARSLFAKVTKSLFGRKKKSKNHAQERDEVSGLVSGLMRTSVGHQDARPEAPAASGPAPVSLVETAPEDSSPRGTLASSGDGFEEGLTVATVVESALCALRNCIAFMPPAEQNPAPLAQPEPLVWVSKWVDYSNKFGFGYQLSSRRVAVLFNDGTHMALSANRKTVHYNPTSTKHFSFSVGAVPRALQPQLGILRYFASYMEQHLMKGGDLPSVEEVEVPAPPLLLQWVKTDQALLMLFSDGTVQVNFYGDHTKLILSGWEPLLVTFVARNRSACTYLASHLRQLGCSPDLRQRLRYALRLLRDRSPA,6.552841968657781
+C1COC(CN1)c1nnc2cc(ccn12)-c1ccnc(NC2CCOCC2)n1,GAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS,6.931814138253838
+COc1ccccc1CN[C@@H]1C2CCNC1(CC=C2C)c1ccccc1,MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS,5.50003813440381
+CCn1c2cc(F)c(cc2c(=O)n(Cc2cnn(C)c2)c1=O)S(=O)(=O)NC1(C)CC1,MNAGPGCEPCTKRPRWGAATTSPAASDARSFPSRQRRVLDPKDAHVQFRVPPSSPACVPGRAGQHRGSATSLVFKQKTITSWMDTKGIKTAESESLDSKENNNTRIESMMSSVQKDNFYQHNVEKLENVSQLSLDKSPTEKSTQYLNQHQTAAMCKWQNEGKHTEQLLESEPQTVTLVPEQFSNANIDRSPQNDDHSDTDSEENRDNQQFLTTVKLANAKQTTEDEQAREAKSHQKCSKSCDPGEDCASCQQDEIDVVPESPLSDVGSEDVGTGPKNDNKLTRQESCLGNSPPFEKESEPESPMDVDNSKNSCQDSEADEETSPGFDEQEDGSSSQTANKPSRFQARDADIEFRKRYSTKGGEVRLHFQFEGGESRTGMNDLNAKLPGNISSLNVECRNSKQHGKKDSKITDHFMRLPKAEDRRKEQWETKHQRTERKIPKYVPPHLSPDKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVEDENGERTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLKQKMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTEKKPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVESCAETADHSGQRTGT,7.221848749616356
+Nc1nc(nnc1-c1cccc(Cl)c1Cl)N1CCN(CCO)CC1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,3.6989700043360187
+C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOC2)c1,MTPLCPRPALCYHFLTSLLRSAMQNARGARQRAEAAVLSGPGPPLGRAAQHGIPRPLSSAGRLSQGCRGASTVGAAGWKGELPKAGGSPAPGPETPAISPSKRARPAEVGGMQLRFARLSEHATAPTRGSARAAGYDLYSAYDYTIPPMEKAVVKTDIQIALPSGCYGRVAPRSGLAAKHFIDVGAGVIDEDYRGNVGVVLFNFGKEKFEVKKGDRIAQLICERIFYPEIEEVQALDDTERGSGGFGSTGKN,6.026872146400302
+COCCNC(=O)c1cc(c(Cl)cc1NC1CCCCC1)S(N)(=O)=O,MAKEWGYASHNGPDHWHELFPNAKGENQSPVELHTKDIRHDPSLQPWSVSYDGGSAKTILNNGKTCRVVFDDTYDRSMLRGGPLPGPYRLRQFHLHWGSSDDHGSEHTVDGVKYAAELHLVHWNPKYNTFKEALKQRDGIAVIGIFLKIGHENGEFQIFLDALDKIKTKGKEAPFTKFDPSCLFPACRDYWTYQGSFTTPPCEECIVWLLLKEPMTVSSDQMAKLRSLLSSAENEPPVPLVSNWRPPQPINNRVVRASFK,7.318758762624412
+COc1cc(OC)cc(\C=C\c2ccc(OS(=O)(=O)C3CC4OC3C(=C4c3ccc(O)cc3)c3ccc(O)cc3)cc2)c1,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,7.455931955649724
+Oc1cc(NC(=O)Nc2cccc3C(=O)N4CCCCC4c23)nc2ccccc12,MQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALREICLLKELKHKNIVRLHDVLHSDKKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPVRCYSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKLPDYKPYPMYPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDFCPP,5.0
+Cc1nc2[C@H]3CCC[C@@H](Cc2c(n1)-c1cnn(C)c1)N3C(=O)c1ccc(Cl)c(F)c1Cl,MPACCSWNDVFQYETNKVTRIQSVNYGTIKWILHMTVFSYVSFALMSDKLYQRKEPLISSVHTKVKGVAEVTENVTEGGVTKLVHGIFDTADYTLPLQGNSFFVMTNYLKSEGQEQKLCPEYPSRGKQCHSDQGCIKGWMDPQSKGIQTGRCIPYDQKRKTCEIFAWCPAEEGKEAPRPALLRSAENFTVLIKNNIDFPGHNYTTRNILPGMNISCTFHKTWNPQCPIFRLGDIFQEIGENFTEVAVQGGIMGIEIYWDCNLDSWSHRCQPKYSFRRLDDKYTNESLFPGYNFRYAKYYKENGMEKRTLIKAFGVRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLATVCIDLIINTYASTCCRSRVYPSCKCCEPCAVNEYYYRKKCEPIVEPKPTLKYVSFVDEPHIWMVDQQLLGKSLQDVKGQEVPRPQTDFLELSRLSLSLHHSPPIPGQPEEMQLLQIEAVPRSRDSPDWCQCGNCLPSQLPENRRALEELCCRRKPGQCITTSELFSKIVLSREALQLLLLYQEPLLALEGEAINSKLRHCAYRSYATWRFVSQDMADFAILPSCCRWKIRKEFPKTQGQYSGFKYPY,5.0
+Cn1cc(-c2cc(cc3NC(=O)C4(CCCCC4)Nc23)S(C)(=O)=O)c2cc[nH]c2c1=O,MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF,7.0
+CO[C@H]([C@@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC)c1ccc(cc1F)C#N,MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD,9.337242168318426
+CCCCCCCCCCCCCOc1cccc(c1)C(SCCC(O)=O)SCCC(O)=O,MDETGNLTVSSATCHDTIDDFRNQVYSTLYSMISVVGFFGNGFVLYVLIKTYHKKSAFQVYMINLAVADLLCVCTLPLRVVYYVHKGIWLFGDFLCRLSTYALYVNLYCSIFFMTAMSFFRCIAIVFPVQNINLVTQKKARFVCVGIWIFVILTSSPFLMAKPQKDEKNNTKCFEPPQDNQTKNHVLVLHYVSLFVGFIIPFVIIIVCYTMIILTLLKKSMKKNLSSHKKAIGMIMVVTAAFLVSFMPYHIQRTIHLHFLHNETKPCDSVLRMQKSVVITLSLAASNCCFDPLLYFFSGGNFRKRLSTFRKHSLSSVTYVPRKKASLPEKGEEICKV,6.275724130399211
+COc1ccc(cc1OC)C(=O)n1nc(nc1SC)-c1ccco1,MRALLLLGFLLVSLESTLSIPPWEAPKEHKYKAEEHTVVLTVTGEPCHFPFQYHRQLYHKCTHKGRPGPQPWCATTPNFDQDQRWGYCLEPKKVKDHCSKHSPCQKGGTCVNMPSGPHCLCPQHLTGNHCQKEKCFEPQLLRFFHKNEIWYRTEQAAVARCQCKGPDAHCQRLASQACRTNPCLHGGRCLEVEGHRLCHCPVGYTGAFCDVDTKASCYDGRGLSYRGLARTTLSGAPCQPWASEATYRNVTAEQARNWGLGGHAFCRNPDNDIRPWCFVLNRDRLSWEYCDLAQCQTPTQAAPPTPVSPRLHVPLMPAQPAPPKPQPTTRTPPQSQTPGALPAKREQPPSLTRNGPLSCGQRLRKSLSSMTRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDRPAPEDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRLQEDADGSCALLSPYVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYASFLQEAQVPFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPLVCEDQAAERRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTVS,6.114015306574592
+Clc1ccc(cc1Cl)-c1nc(NC(=O)CC#N)ns1,MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNSKENLLAGPSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKQGVRGAVSTLLQAPELPTKTRTSRRAAEHRDTTDVPEMPHSKGQGESDPLDHEPAVSPLLPRKERGPPEGGLNEDERLLPKDKKTNLFSALIKKKKKTAPTPPKRSSSFREMDGQPERRGAGEEEGRDISNGALAFTPLDTADPAKSPKPSNGAGVPNGALRESGGSGFRSPHLWKKSSTLTSSRLATGEEEGGGSSSKRFLRSCSASCVPHGAKDTEWRSVTLPRDLQSTGRQFDSSTFGGHKSEKPALPRKRAGENRSDQVTRGTVTPPPRLVKKNEEAADEVFKDIMESSPGSSPPNLTPKPLRRQVTVAPASGLPHKEEAGKGSALGTPAAAEPVTPTSKAGSGAPGGTSKGPAEESRVRRHKHSSESPGRDKGKLSRLKPAPPPPPAASAGKAGGKPSQSPSQEAAGEAVLGAKTKATSLVDAVNSDAAKPSQPGEGLKKPVLPATPKPQSAKPSGTPISPAPVPSTLPSASSALAGDQPSSTAFIPLISTRVSLRKTRQPPERIASGAITKGVVLDSTEALCLAISRNSEQMASHSAVLEAGKNLYTFCVSYVDSIQQMRNKFAFREAINKLENNLRELQICPATAGSGPAATQDFSKLLSSVKEISDIVQR,4.799998134593398
+OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,6.97469413473523
+COc1cc2c(CNCC22CCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,MGAIGLLWLLPLLLSTAAVGSGMGTGQRAGSPAAGPPLQPREPLSYSRLQRKSLAVDFVVPSLFRVYARDLLLPPSSSELKAGRPEARGSLALDCAPLLRLLGPAPGVSWTAGSPAPAEARTLSRVLKGGSVRKLRRAKQLVLELGEEAILEGCVGPPGEAAVGLLQFNLSELFSWWIRQGEGRLRIRLMPEKKASEVGREGRLSAAIRASQPRLLFQIFGTGHSSLESPTNMPSPSPDYFTWNLTWIMKDSFPFLSHRSRYGLECSFDFPCELEYSPPLHDLRNQSWSWRRIPSEEASQMDLLDGPGAERSKEMPRGSFLLLNTSADSKHTILSPWMRSSSEHCTLAVSVHRHLQPSGRYIAQLLPHNEAAREILLMPTPGKHGWTVLQGRIGRPDNPFRVALEYISSGNRSLSAVDFFALKNCSEGTSPGSKMALQSSFTCWNGTVLQLGQACDFHQDCAQGEDESQMCRKLPVGFYCNFEDGFCGWTQGTLSPHTPQWQVRTLKDARFQDHQDHALLLSTTDVPASESATVTSATFPAPIKSSPCELRMSWLIRGVLRGNVSLVLVENKTGKEQGRMVWHVAAYEGLSLWQWMVLPLLDVSDRFWLQMVAWWGQGSRAIVAFDNISISLDCYLTISGEDKILQNTAPKSRNLFERNPNKELKPGENSPRQTPIFDPTVHWLFTTCGASGPHGPTQAQCNNAYQNSNLSVEVGSEGPLKGIQIWKVPATDTYSISGYGAAGGKGGKNTMMRSHGVSVLGIFNLEKDDMLYILVGQQGEDACPSTNQLIQKVCIGENNVIEEEIRVNRSVHEWAGGGGGGGGATYVFKMKDGVPVPLIIAAGGGGRAYGAKTDTFHPERLENNSSVLGLNGNSGAAGGGGGWNDNTSLLWAGKSLQEGATGGHSCPQAMKKWGWETRGGFGGGGGGCSSGGGGGGYIGGNAASNNDPEMDGEDGVSFISPLGILYTPALKVMEGHGEVNIKHYLNCSHCEVDECHMDPESHKVICFCDHGTVLAEDGVSCIVSPTPEPHLPLSLILSVVTSALVAALVLAFSGIMIVYRRKHQELQAMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILMELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKVPVRPKDPEGVPPLLVSQQAKREEERSPAAPPPLPTTSSGKAAKKPTAAEISVRVPRGPAVEGGHVNMAFSQSNPPSELHKVHGSRNKPTSLWNPTYGSWFTEKPTKKNNPIAKKEPHDRGNLGLEGSCTVPPNVATGRLPGASLLLEPSSLTANMKEVPLFRLRHFPCGNVNYGYQQQGLPLEAATAPGAGHYEDTILKSKNSMNQPGP,8.0
+C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2Cl)C(N)=O)C1(C)C,MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC,7.327902142064282
+O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1,MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRDGDAQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI,6.465973893943865
+NCCc1cc(O)c(O)c2SSSSSc12,MSAPPVLRPPSPLLPVAAAAAAAAAALVPGSGPGPAPFLAPVAAPVGGISFHLQIGLSREPVLLLQDSSGDYSLAHVREMACSIVDQKFPECGFYGMYDKILLFRHDPTSENILQLVKAASDIQEGDLIEVVLSASATFEDFQIRPHALFVHSYRAPAFCDHCGEMLWGLVRQGLKCEGCGLNYHKRCAFKIPNNCSGVRRRRLSNVSLTGVSTIRTSSAELSTSAPDEPLLQKSPSESFIGREKRSNSQSYIGRPIHLDKILMSKVKVPHTFVIHSYTRPTVCQYCKKLLKGLFRQGLQCKDCRFNCHKRCAPKVPNNCLGEVTINGDLLSPGAESDVVMEEGSDDNDSERNSGLMDDMEEAMVQDAEMAMAECQNDSGEMQDPDPDHEDANRTISPSTSNNIPLMRVVQSVKHTKRKSSTVMKEGWMVHYTSKDTLRKRHYWRLDSKCITLFQNDTGSRYYKEIPLSEILSLEPVKTSALIPNGANPHCFEITTANVVYYVGENVVNPSSPSPNNSVLTSGVGADVARMWEIAIQHALMPVIPKGSSVGTGTNLHRDISVSISVSNCQIQENVDISTVYQIFPDEVLGSGQFGIVYGGKHRKTGRDVAIKIIDKLRFPTKQESQLRNEVAILQNLHHPGVVNLECMFETPERVFVVMEKLHGDMLEMILSSEKGRLPEHITKFLITQILVALRHLHFKNIVHCDLKPENVLLASADPFPQVKLCDFGFARIIGEKSFRRSVVGTPAYLAPEVLRNKGYNRSLDMWSVGVIIYVSLSGTFPFNEDEDIHDQIQNAAFMYPPNPWKEISHEAIDLINNLLQVKMRKRYSVDKTLSHPWLQDYQTWLDLRELECKIGERYITHESDDLRWEKYAGEQGLQYPTHLINPSASHSDTPETEETEMKALGERVSIL,9.522878745280337
+NS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,7.619788758288394
+COC(=O)c1c2CCCc2nc(N)c1C#N,MKARELDVPGAWEITPTIHVDSRGLFFEWLTDHGFRAFAGHSLDVRQVNCSVSSAGVLRGLHFAQLPPSQAKYVTCVSGSVFDVVVDIREGSPTFGRWDSVLLDDQDRRTIYVSEGLAHGFLALQDNSTVMYLCSAEYNPQREHTICATDPTLAVDWPLVDGAAPSLSDRDAAAPSFEDVRASGLLPRWEQTQRFIGEMRGT,5.352128234693767
+COc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1,MATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS,5.301029995663981
+CCOC(=O)C1Oc2c(ccc3[nH]c(=O)n(C1c1ccccn1)c23)-c1c(C)noc1C,MLQNVTPHNKLPGEGNAGLLGLGPEAAAPGKRIRKPSLLYEGFESPTMASVPALQLTPANPPPPEVSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKNSHKKGAKLAALQGSVTSAHQVPAVSSVSHTALYTPPPEIPTTVLNIPHPSVISSPLLKSLHSAGPPLLAVTAAPPAQPLAKKKGVKRKADTTTPTPTAILAPGSPASPPGSLEPKAARLPPMRRESGRPIKPPRKDLPDSQQQHQSSKKGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPDEPLEPGPLPVSTAMPPGLAKSSSESSSEESSSESSSEEEEEEDEEDEEEEESESSDSEEERAHRLAELQEQLRAVHEQLAALSQGPISKPKRKREKKEKKKKRKAEKHRGRAGADEDDKGPRAPRPPQPKKSKKASGSGGGSAALGPSGFGPSGGSGTKLPKKATKTAPPALPTGYDSEEEEESRPMSYDEKRQLSLDINKLPGEKLGRVVHIIQAREPSLRDSNPEEIEIDFETLKPSTLRELERYVLSCLRKKPRKPYTIKKPVGKTKEELALEKKRELEKRLQDVSGQLNSTKKPPKKANEKTESSSAQQVAVSRLSASSSSSDSSSSSSSSSSSDTSDSDSG,7.0
+CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O,MSVNYAAGLSPYADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRINGSIPAGPKQEPCAQHNGSEPASPKRERPTSPAPHRPPKRVKAKAVPS,3.602059991327962
+CC(C)(C)c1ccc(cc1)C(=O)Nc1cn2cc(CO)ccc2n1,MSTEADEGITFSVPPFAPSGFCTIPEGGICRRGGAAAVGEGEEHQLPPPPPGSFWNVESAAAPGIGCPAATSSSSATRGRGSSVGGGSRRTTVAYVINEASQGQLVVAESEALQSLREACETVGATLETLHFGKLDFGETTVLDRFYNADIAVVEMSDAFRQPSLFYHLGVRESFSMANNIILYCDTNSDSLQSLKEIICQKNTMCTGNYTFVPYMITPHNKVYCCDSSFMKGLTELMQPNFELLLGPICLPLVDRFIQLLKVAQASSSQYFRESILNDIRKARNLYTGKELAAELARIRQRVDNIEVLTADIVINLLLSYRDIQDYDSIVKLVETLEKLPTFDLASHHHVKFHYAFALNRRNLPGDRAKALDIMIPMVQSEGQVASDMYCLVGRIYKDMFLDSNFTDTESRDHGASWFKKAFESEPTLQSGINYAVLLLAAGHQFESSFELRKVGVKLSSLLGKKGNLEKLQSYWEVGFFLGASVLANDHMRVIQASEKLFKLKTPAWYLKSIVETILIYKHFVKLTTEQPVAKQELVDFWMDFLVEATKTDVTVVRFPVLILEPTKIYQPSYLSINNEVEEKTISIWHVLPDDKKGIHEWNFSASSVRGVSISKFEERCCFLYVLHNSDDFQIYFCTELHCKKFFEMVNTITEEKGRSTEEGDCESDLLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAGINPCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKVSSKKKKTQPKLSALSAGSNEYLRSISLPVPVLVEDTSSSSEYGSVSPDTELKVDPFSFKTRAKSCGERDVKGIRTLFLGIPDENFEDHSAPPSPEEKDSGFFMLRKDSERRATLHRILTEDQDKIVRNLMESLAQGAEEPKLKWEHITTLIASLREFVRSTDRKIIATTLSKLKLELDFDSHGISQVQVVLFGFQDAVNKVLRNHNIKPHWMFALDSIIRKAVQTAITILVPELRPHFSLASESDTADQEDLDVEDDHEEQPSNQTVRRPQAVIEDAVATSGVSTLSSTVSHDSQSAHRSLNVQLGRMKIETNRLLEELVRKEKELQALLHRAIEEKDQEIKHLKLKSQPIEIPELPVFHLNSSGTNTEDSELTDWLRVNGADEDTISRFLAEDYTLLDVLYYVTRDDLKCLRLRGGMLCTLWKAIIDFRNKQT,6.889410289700751
+Cc1ccc(CN2C3CC2CN(C3)c2ccc(cn2)-c2cc(OCC(C)(C)O)cn3ncc(C#N)c23)nn1,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,6.991399828238082
+CC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(nc2)-c2cccc(F)c2)c1,MPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL,7.638272163982407
+NC(=O)c1cc(c(Cl)cc1SCc1ccccc1)S(N)(=O)=O,MRALVLLLSLFLLGGQAQHVSDWTYSEGALDEAHWPQHYPACGGQRQSPINLQRTKVRYNPSLKGLNMTGYETQAGEFPMVNNGHTVQISLPSTMRMTVADGTVYIAQQMHFHWGGASSEISGSEHTVDGIRHVIEIHIVHYNSKYKSYDIAQDAPDGLAVLAAFVEVKNYPENTYYSNFISHLANIKYPGQRTTLTGLDVQDMLPRNLQHYYTYHGSLTTPPCTENVHWFVLADFVKLSRTQVWKLENSLLDHRNKTIHNDYRRTQPLNHRVVESNFPNQEYTLGSEFQFYLHKIEEILDYLRRALN,5.823908740944319
+CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@@H]([C@@H]12)c1ccccc1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,4.87942606879415
+Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N,MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL,3.2441251443275085
+Nc1cccn2c1n[nH]c2=O,MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS,4.301029995663981
+CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccc3)nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)C(F)(F)F)nc12,MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRGLAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKIEREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIILEDEKPVSVNEVPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL,5.301029995663981
+COc1cn(Cc2ccccc2)c(NCc2cccc(Cl)c2C)nc1=O,MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKLYQRKEPVISSVHTKVKGIAEVKEEIVENGVKKLVHSVFDTADYTFPLQGNSFFVMTNFLKTEGQEQRLCPEYPTRRTLCSSDRGCKKGWMDPQSKGIQTGRCVVYEGNQKTCEVSAWCPIEAVEEAPRPALLNSAENFTVLIKNNIDFPGHNYTTRNILPGLNITCTFHKTQNPQCPIFRLGDIFRETGDNFSDVAIQGGIMGIEIYWDCNLDRWFHHCRPKYSFRRLDDKTTNVSLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLAAVFIDFLIDTYSSNCCRSHIYPWCKCCQPCVVNEYYYRKKCESIVEPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY,6.552841968657781
+CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c(c3)[N+]([O-])=O)c(c2)-n2ncc3nc4[nH]ccc4cc23)=C(C1)c1ccc(Cl)cc1,MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDVGAAPPGAAPAPGIFSSQPGHTPHPAASRDPVARTSPLQTPAAPGAAAGPALSPVPPVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGPSMRPLFDFSWLSLKTLLSLALVGACITLGAYLGHK,8.0
+CC[C@@H](O)COc1cc(-c2ccc(nc2)N2CCN(Cc3ccccn3)CC2)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,6.623423042943488
+Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,7.236572006437062
+O=C(Cc1ccco1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccco3)s2)s1,MMRLRGSGMLRDLLLRSPAGVSATLRRAQPLVTLCRRPRGGGRPAAGPAAAARLHPWWGGGGWPAEPLARGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRVKSVINLLFAAYTGDVSALRRFALSAMDMEQRDYDSRTALHVAAAEGHVEVVKFLLEACKVNPFPKDRWNNTPMDEALHFGHHDVFKILQEYQVQYTPQGDSDNGKENQTVHKNLDGLL,6.494850021680094
+CCC(CN(C)S(=O)(=O)C1CC1)N1[C@@H]([C@H](C[C@](C)(CC(=O)NS(C)(=O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1,MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDIEQWFTEDPGPDEAPRMPEAAPPVAPAPAAPTPA,8.221848749616356
+COC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)cc1Cl,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,5.920818753952375
+Clc1ccc(cc1)-c1cc2ncn(-c3ccc4ncccc4c3)c(=O)c2s1,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,7.200659450546418
+CCN(CC)c1ccc(C=NNC(=O)c2ccccc2)c(O)c1,MVSFSKNKVLSAAVFASVLLLDNNNSAFNNNLCSKNAKGLNLNKRLLHETQAHVDDAHHAHHVADAHHAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAADAHHAHHAAYAHHAHHASDAHHAADAHHAAYAHHAHHAADAHHAADAHHAAYAHHAHHAADAHHAADAHHATDAHHAHHAADAHHATDAHHAADAHHAADAHHATDAHHAADAHHATDAHHAADAHHAADAHHATDSHHAHHAADAHHAAAHHATDAHHAAAHHATDAHHAAAHHEAATHCLRH,4.301029995663981
+CCC(Nc1nc(NC(CC)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1,MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ,7.853871964321762
+C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,5.0
+Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1,MGPGVLLLLLVATAWHGQGIPVIEPSVPELVVKPGATVTLRCVGNGSVEWDGPPSPHWTLYSDGSSSILSTNNATFQNTGTYRCTEPGDPLGGSAAIHLYVKDPARPWNVLAQEVVVFEDQDALLPCLLTDPVLEAGVSLVRVRGRPLMRHTNYSFSPWHGFTIHRAKFIQSQDYQCSALMGGRKVMSISIRLKVQKVIPGPPALTLVPAELVRIRGEAAQIVCSASSVDVNFDVFLQHNNTKLAIPQQSDFHNNRYQKVLTLNLDQVDFQHAGNYSCVASNVQGKHSTSMFFRVVESAYLNLSSEQNLIQEVTVGEGLNLKVMVEAYPGLQGFNWTYLGPFSDHQPEPKLANATTKDTYRHTFTLSLPRLKPSEAGRYSFLARNPGGWRALTFELTLRYPPEVSVIWTFINGSGTLLCAASGYPQPNVTWLQCSGHTDRCDEAQVLQVWDDPYPEVLSQEPFHKVTVQSLLTVETLEHNQTYECRAHNSVGSGSWAFIPISAGAHTHPPDEFLFTPVVVACMSIMALLLLLLLLLLYKYKQKPKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEAMLGPSLSPGQDPEGGVDYKNIHLEKKYVRRDSGFSSQGVDTYVEMRPVSTSSNDSFSEQDLDKEDGRPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQAQEDRRERDYTNLPSSSRSGGSGSSSSELEEESSSEHLTCCEQGDIAQPLLQPNNYQFC,5.0
+CC(C)c1cnn2c(NCc3ccccc3N(C)C)nc(OC3CCN(C)CC3)nc12,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,5.127843727251707
+COc1cc(ncc1C#N)N1CC2(CC1=O)CCN(C[C@H](O)c1ccc3C(=O)OCc3c1C)CC2,MNASSRNVFDTLIRVLTESMFKHLRKWVVTRFFGHSRQRARLVSKDGRCNIEFGNVEAQSRFIFFVDIWTTVLDLKWRYKMTIFITAFLGSWFFFGLLWYAVAYIHKDLPEFHPSANHTPCVENINGLTSAFLFSLETQVTIGYGFRCVTEQCATAIFLLIFQSILGVIINSFMCGAILAKISRPKKRAKTITFSKNAVISKRGGKLCLLIRVANLRKSLLIGSHIYGKLLKTTVTPEGETIILDQININFVVDAGNENLFFISPLTIYHVIDHNSPFFHMAAETLLQQDFELVVFLDGTVESTSATCQVRTSYVPEEVLWGYRFAPIVSKTKEGKYRVDFHNFSKTVEVETPHCAMCLYNEKDVRARMKRGYDNPNFILSEVNETDDTKM,7.482804102050026
+O[C@@H]1CS[C@H]([C@@H]1O)c1nnc2c(NCCN3CCCCC3)nccn12,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,6.259637310505756
+CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(c(Br)c2)C(F)(F)F)C(C1)c1ccccc1,MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDWVIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,7.522878745280337
+CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O,MAGAPGPLRLALLLLGMVGRAGPRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLMQYCVAANYYWLLVEGVYLYTLLAFSVLSEQWIFRLYVSIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVNFLIFVRVICIVVSKLKANLMCKTDIKCRLAKSTLTLIPLLGTHEVIFAFVMDEHARGTLRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLEHLHIQRDSSMKPLKCPTSSLSSGATAGSSMYTATCQASCS,10.299997602857745
+Fc1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1,MESLVLGVNEKTHVQLSLPVLQVRDVLVRGFGDSVEEALSEAREHLKNGTCGLVELEKGVLPQLEQPYVFIKRSDALSTNHGHKVVELVAEMDGIQYGRSGITLGVLVPHVGETPIAYRNVLLRKNGNKGAGGHSYGIDLKSYDLGDELGTDPIEDYEQNWNTKHGSGALRELTRELNGGAVTRYVDNNFCGPDGYPLDCIKDFLARAGKSMCTLSEQLDYIESKRGVYCCRDHEHEIAWFTERSDKSYEHQTPFEIKSAKKFDTFKGECPKFVFPLNSKVKVIQPRVEKKKTEGFMGRIRSVYPVASPQECNNMHLSTLMKCNHCDEVSWQTCDFLKATCEHCGTENLVIEGPTTCGYLPTNAVVKMPCPACQDPEIGPEHSVADYHNHSNIETRLRKGGRTRCFGGCVFAYVGCYNKRAYWVPRASADIGSGHTGITGDNVETLNEDLLEILSRERVNINIVGDFHLNEEVAIILASFSASTSAFIDTIKSLDYKSFKTIVESCGNYKVTKGKPVKGAWNIGQQRSVLTPLCGFPSQAAGVIRSIFARTLDAANHSIPDLQRAAVTILDGISEQSLRLVDAMVYTSDLLTNSVIIMAYVTGGLVQQTSQWLSNLLGTTVEKLRPIFEWIEAKLSAGVEFLKDAWEILKFLITGVFDIVKGQIQVASDNIKDCVKCFIDVVNKALEMCIDQVTIAGAKLRSLNLGEVFIAQSKGLYRQCIRGKEQLQLLMPLKAPKEVTFLEGDSHDTVLTSEEVVLKNGELEALETPVDSFTNGAIVGTPVCVNGLMLLEIKDKEQYCALSPGLLATNNVFRLKGGAPIKGVTFGEDTVWEVQGYKNVRITFELDERVDKVLNEKCSVYTVESGTEVTEFACVVAEAVVKTLQPVSDLLTNMGIDLDEWSVATFYLFDDAGEENFSSRMYCSFYPPDEEEEDDAECEEEEIDETCEHEYGTEDDYQGLPLEFGASAETVRVEEEEEEDWLDDTTEQSEIEPEPEPTPEEPVNQFTGYLKLTDNVAIKCVDIVKEAQSANPMVIVNAANIHLKHGGGVAGALNKATNGAMQKESDDYIKLNGPLTVGGSCLLSGHNLAKKCLHVVGPNLNAGEDIQLLKAAYENFNSQDILLAPLLSAGIFGAKPLQSLQVCVQTVRTQVYIAVNDKALYEQVVMDYLDNLKPRVEAPKQEEPPNTEDSKTEEKSVVQKPVDVKPKIKACIDEVTTTLEETKFLTNKLLLFADINGKLYHDSQNMLRGEDMSFLEKDAPYMVGDVITSGDITCVVIPSKKAGGTTEMLSRALKKVPVDEYITTYPGQGCAGYTLEEAKTALKKCKSAFYVLPSEAPNAKEEILGTVSWNLREMLAHAEETRKLMPICMDVRAIMATIQRKYKGIKIQEGIVDYGVRFFFYTSKEPVASIITKLNSLNEPLVTMPIGYVTHGFNLEEAARCMRSLKAPAVVSVSSPDAVTTYNGYLTSSSKTSEEHFVETVSLAGSYRDWSYSGQRTELGVEFLKRGDKIVYHTLESPVEFHLDGEVLSLDKLKSLLSLREVKTIKVFTTVDNTNLHTQLVDMSMTYGQQFGPTYLDGADVTKIKPHVNHEGKTFFVLPSDDTLRSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTSIKWADNNCYLSSVLLALQQLEVKFNAPALQEAYYRARAGDAANFCALILAYSNKTVGELGDVRETMTHLLQHANLESAKRVLNVVCKHCGQKTTTLTGVEAVMYMGTLSYDNLKTGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKLQQGTFLCANEYTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDVFYKETSYTTTIKPVSYKLDGVTYTEIEPKLDGYYKKDNAYYTEQPIDLVPTQPLPNASFDNFKLTCSNTKFADDLNQMTGFTKPASRELSVTFFPDLNGDVVAIDYRHYSASFKKGAKLLHKPIVWHINQATTKTTFKPNTWCLRCLWSTKPVDTSNSFEVLAVEDTQGMDNLACESQQPTSEEVVENPTIQKEVIECDVKTTEVVGNVILKPSDEGVKVTQELGHEDLMAAYVENTSITIKKPNELSLALGLKTIATHGIAAINSVPWSKILAYVKPFLGQAAITTSNCAKRLAQRVFNNYMPYVFTLLFQLCTFTKSTNSRIRASLPTTIAKNSVKSVAKLCLDAGINYVKSPKFSKLFTIAMWLLLLSICLGSLICVTAAFGVLLSNFGAPSYCNGVRELYLNSSNVTTMDFCEGSFPCSICLSGLDSLDSYPALETIQVTISSYKLDLTILGLAAEWVLAYMLFTKFFYLLGLSAIMQVFFGYFASHFISNSWLMWFIISIVQMAPVSAMVRMYIFFASFYYIWKSYVHIMDGCTSSTCMMCYKRNRATRVECTTIVNGMKRSFYVYANGGRGFCKTHNWNCLNCDTFCTGSTFISDEVARDLSLQFKRPINPTDQSSYIVDSVAVKNGALHLYFDKAGQKTYERHPLSHFVNLDNLRANNTKGSLPINVIVFDGKSKCDESASKSASVYYSQLMCQPILLLDQALVSDVGDSTEVSVKMFDAYVDTFSATFSVPMEKLKALVATAHSELAKGVALDGVLSTFVSAARQGVVDTDVDTKDVIECLKLSHHSDLEVTGDSCNNFMLTYNKVENMTPRDLGACIDCNARHINAQVAKSHNVSLIWNVKDYMSLSEQLRKQIRSAAKKNNIPFRLTCATTRQVVNVITTKISLKGGKIVSTCFKLMLKATLLCVLAALVCYIVMPVHTLSIHDGYTNEIIGYKAIQDGVTRDIISTDDCFANKHAGFDAWFSQRGGSYKNDKSCPVVAAIITREIGFIVPGLPGTVLRAINGDFLHFLPRVFSAVGNICYTPSKLIEYSDFATSACVLAAECTIFKDAMGKPVPYCYDTNLLEGSISYSELRPDTRYVLMDGSIIQFPNTYLEGSVRVVTTFDAEYCRHGTCERSEVGICLSTSGRWVLNNEHYRALSGVFCGVDAMNLIANIFTPLVQPVGALDVSASVVAGGIIAILVTCAAYYFMKFRRVFGEYNHVVAANALLFLMSFTILCLVPAYSFLPGVYSVFYLYLTFYFTNDVSFLAHLQWFAMFSPIVPFWITAIYVFCISLKHCHWFFNNYLRKRVMFNGVTFSTFEEAALCTFLLNKEMYLKLRSETLLPLTQYNRYLALYNKYKYFSGALDTTSYREAACCHLAKALNDFSNSGADVLYQPPQTSITSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQGKFKKIVKGTHHWMLLTFLTSLLILVQSTQWSLFFFVYENAFLPFTLGIMAIAACAMLLVKHKHAFLCLFLLPSLATVAYFNMVYMPASWVMRIMTWLELADTSLSGYRLKDCVMYASALVLLILMTARTVYDDAARRVWTLMNVITLVYKVYYGNALDQAISMWALVISVTSNYSGVVTTIMFLARAIVFVCVEYYPLLFITGNTLQCIMLVYCFLGYCCCCYFGLFCLLNRYFRLTLGVYDYLVSTQEFRYMNSQGLLPPKSSIDAFKLNIKLLGIGGKPCIKVATVQSKMSDVKCTSVVLLSVLQQLRVESSSKLWAQCVQLHNDILLAKDTTEAFEKMVSLLSVLLSMQGAVDINRLCEEMLDNRATLQAIASEFSSLPSYAAYATAQEAYEQAVANGDSEVVLKKLKKSLNVAKSEFDRDAAMQRKLEKMADQAMTQMYKQARSEDKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVVPDYGTYKNTCDGNTFTYASALWEIQQVVDADSKIVQLSEINMDNSPNLAWPLIVTALRANSAVKLQNNELSPVALRQMSCAAGTTQTACTDDNALAYYNNSKGGRFVLALLSDHQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRGMVLGSLAATVRLQAGNATEVPANSTVLSFCAFAVDPAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPLMQSADASTFLNGFAV,5.31695296176115
+CC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O,MGNASNDSQSEDCETRQWLPPGESPAISSVMFSAGVLGNLIALALLARRWRGDVGCSAGRRSSLSLFHVLVTELVFTDLLGTCLISPVVLASYARNQTLVALAPESRACTYFAFAMTFFSLATMLMLFAMALERYLSIGHPYFYQRRVSRSGGLAVLPVIYAVSLLFCSLPLLDYGQYVQYCPGTWCFIRHGRTAYLQLYATLLLLLIVSVLACNFSVILNLIRMHRRSRRSRCGPSLGSGRGGPGARRRGERVSMAEETDHLILLAIMTITFAVCSLPFTIFAYMNETSSRKEKWDLQALRFLSINSIIDPWVFAILRPPVLRLMRSVLCCRISLRTQDATQTSCSTQSDASKQADL,5.0
+Fc1ccc(Cn2cncc(C(=O)NCC#Cc3ccc4ncc5ncn(C6CCC6)c5c4c3)c2=O)cc1F,MARTTSQLYDAVPIQSSVVLCSCPSPSMVRTQTESSTPPGIPGGSRQGPAMDGTAAEPRPGAGSLQHAQPPPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLTAYLPAMSEDDEDCYGNYDNLLSQFGCMQVSSSSSSHSLSASDTGLPQRSGSNIEQYIHDLDSNSFELDLQFSEDEKRLLLEKQAGGNPWHQFVENNLILKMGPVDKRKGLFARRRQLLLTEGPHLYYVDPVNKVLKGEIPWSQELRPEAKNFKTFFVHTPNRTYYLMDPSGNAHKWCRKIQEVWRQRYQSHPDAAVQ,8.397940008672037
+Cc1c(CN2CCN(CC2)c2ccc(cn2)-c2cc(cn3ncc(C#N)c23)-c2cnn(C)c2)cnn1C,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIMEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,6.958607314841775
+Cc1c(cccc1-n1cnc2ccc(F)cc2c1=O)-c1ccc(C(N)=O)c2[nH]c(cc12)C1=CCN(CC1)S(C)(=O)=O,GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,7.0
+Cc1ccc(cc1)-c1noc(n1)-c1cnn2c(cc(=O)[nH]c12)C1CCNCC1,MDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP,7.568636235841012
+OC1(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O,MIDTLRPVPFASEMAISKTVAWLNEQLELGNEQLLLMDCRPQELYESSHIESAINVAIPGIMLRRLQKGNLPVRALFTRCEDRDRFTRRCGTDTVVLYDENSSDWNENTGGESVLGLLLKKLKDEGCRAFYLEGGFSKFQAEFALHCETNLDGSCSSSSPPLPVLGLGGLRISSDSSSDIESDLDRDPNSATDSDGSPLSNSQPSFPVEILPFLYLGCAKDSTNLDVLEEFGIKYILNVTPNLPNLFENAGEFKYKQIPISDHWSQNLSQFFPEAISFIDEARGKNCGVLVHCLAGISRSVTVTVAYLMQKLNLSMNDAYDIVKMKKSNISPNFNFMGQLLDFERTLGLSSPCDNRVPAQQLYFTAPSNQNVYQVDSLQST,5.317584138322641
+CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1,MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL,7.355561410532161
+Cc1n[nH]c(C)c1-c1ccc2CC3(CCN(C3)C#N)C(=O)Nc2c1,MTLDMDAVLSDFVRSTGAEPGLARDLLEGKNWDVNAALSDFEQLRQVHAGNLPPSFSEGSGGSRTPEKGFSDREPTRPPRPILQRQDDIVQEKRLSRGISHASSSIVSLARSHVSSNGGGGGSNEHPLEMPICAFQLPDLTVYNEDFRSFIERDLIEQSMLVALEQAGRLNWWVSVDPTSQRLLPLATTGDGNCLLHAASLGMWGFHDRDLMLRKALYALMEKGVEKEALKRRWRWQQTQQNKESGLVYTEDEWQKEWNELIKLASSEPRMHLGTNGANCGGVESSEEPVYESLEEFHVFVLAHVLRRPIVVVADTMLRDSGGEAFAPIPFGGIYLPLEVPASQCHRSPLVLAYDQAHFSALVSMEQKENTKEQAVIPLTDSEYKLLPLHFAVDPGKGWEWGKDDSDNVRLASVILSLEVKLHLLHSYMNVKWIPLSSDAQAPLAQPESPTASAGDEPRSTPESGDSDKESVGSSSTSNEGGRRKEKSKRDREKDKKRADSVANKLGSFGKTLGSKLKKNMGGLMHSKGSKPGGVGTGLGGSSGTETLEKKKKNSLKSWKGGKEEAAGDGPVSEKPPAESVGNGGSKYSQEVMQSLSILRTAMQGEGKFIFVGTLKMGHRHQYQEEMIQRYLSDAEERFLAEQKQKEAERKIMNGGIGGGPPPAKKPEPDAREEQPTGPPAESRAMAFSTGYPGDFTIPRPSGGGVHCQEPRRQLAGGPCVGGLPPYATFPRQCPPGRPYPHQDSIPSLEPGSHSKDGLHRGALLPPPYRVADSYSNGYREPPEPDGWAGGLRGLPPTQTKCKQPNCSFYGHPETNNFCSCCYREELRRREREPDGELLVHRF,5.259637310505756
+C[C@@H](Nc1nc(nc2nc(-c3cc(c(F)cn3)C(C)(C)O)n(C[C@H]3CC[C@H](C)CC3)c12)-c1noc(=O)[nH]1)C1CCC1,SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSEN,8.402963335022346
+CCN(CC)CCNC(=O)c1cc(nc2ccccc12)-c1ccco1,MNHLEGSAEVEVADEAPGGEVNESVEADLEHPEVEEEQQPSPPPPAGHAPEDHRAHPAPPPPPPPQEEEEERGECLARSASTESGFHNHTDTAEGDVLAAARDGYEAERAQDADDESAYAVQYRPEAEEYTEQAEAEHAEAAQRRALPNHLHFHSLEHEEAMNAAYSGYVYTHRLFHRAEDEPYAEPYADYGGLQEHVYEEIGDAPELEARDGLRLYERERDEAAAYRQEALGARLHHYDERSDGESDSPEKEAEFAPYPRMDSYEQEEDIDQIVAEVKQSMSSQSLDKAAEDMPEAEQDLERAPTPGGGHPDSPGLPAPAGQQQRVVGTPGGSEVGQRYSKEKRDAISLAIKDIKEAIEEVKTRTIRSPYTPDEPKEPIWVMRQDISPTRDCDDQRPVDGDSPSPGSSSPLGAESSITPLHPGDPTEASTNKESRKSLASFPTYVEVPGPCDPEDLIDGIIFAANYLGSTQLLSDKTPSKNVRMMQAQEAVSRIKTAQKLAKSRKKAPEGESQPMTEVDLFISTQRIKVLNADTQEPMMDHPLRTISYIADIGNIVVLMARRRMPRSNSQENVEASHPSQDAKRQYKMICHVFESEDAQLIAQSIGQAFSVAYQEFLRANGINPEDLSQKEYSDLLNTQDMYNDDLIHFSKSENCKDVFIEKQKGEILGVVIVESGWGSILPTVIIANMMHGGPAEKSGKLNIGDQIMSINGTSLVGLPLSTCQSIIKGLKNQSRVKLNIVRCPPVTTVLIRRPDLRYQLGFSVQNGIICSLMRGGIAERGGVRVGHRIIEINGQSVVATPHEKIVHILSNAVGEIHMKTMPAAMYRLLTAQEQPVYI,5.284832642151542
+CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1O,PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLXKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL,8.0
+FC(F)(F)c1cccc(c1)N1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,5.782516055786093
+Cc1nccn1C[C@H]1CCc2c(C1=O)c1cccc3CCCn2c13,MEPHGNDSDFLLAPNGSRAPGHDITQERDEAWVVGMAILMSVIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGASHILMKMWNFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYVAITSPFKYQSLLTKNKARVVILMVWIVSGLTSFLPIQMHWYRATHKQAIDCYAKETCCDFFTNQAYAIASSIVSFYVPLVVMVFVYSRVFQVAKRQLQKIDKSEGRFHAQNLSQVEQDGRSGHGLRSSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIRANLIPKEVYILLNWLGYVNSAFNPLIYCRSPDFRIAFQELLCLRRSSSKTYGNGYSSNSNGRTDYTGEQSAYQLGQEKENELLCEEAPGMEGFVNCQGTVPSLSIDSQGRNCNTNDSPL,5.0
+CC(=O)Nc1cc(cc(c1)-c1nnc(Nc2ccc3[nH]ncc3c2Cl)s1)C(=O)N1CCC(CC1)C(O)=O,MSTGDSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRYLSSANPNDNRTSSNADKSLQESLQKTIYKLEEQLHNEMQLKDEMEQKCRTSNIKLDKIMKELDEEGNQRRNLESTVSQIEKEKMLLQHRINEYQRKAEQENEKRRNVENEVSTLKDQLEDLKKVSQNSQLANEKLSQLQKQLEEANDLLRTESDTAVRLRKSHTEMSKSISQLESLNRELQERNRILENSKSQTDKDYYQLQAILEAERRDRGHDSEMIGDLQARITSLQEEVKHLKHNLEKVEGERKEAQDMLNHSEKEKNNLEIDLNYKLKSLQQRLEQEVNEHKVTKARLTDKHQSIEEAKSVAMCEMEKKLKEEREAREKAENRVVQIEKQCSMLDVDLKQSQQKLEHLTGNKERMEDEVKNLTLQLEQESNKRLLLQNELKTQAFEADNLKGLEKQMKQEINTLLEAKRLLEFELAQLTKQYRGNEGQMRELQDQLEAEQYFSTLYKTQVKELKEEIEEKNRENLKKIQELQNEKETLATQLDLAETKAESEQLARGLLEEQYFELTQESKKAASRNRQEITDKDHTVSRLEEANSMLTKDIEILRRENEELTEKMKKAEEEYKLEKEEEISNLKAAFEKNINTERTLKTQAVNKLAEIMNRKDFKIDRKKANTQDLRKKEKENRKLQLELNQEREKFNQMVVKHQKELNDMQAQLVEECAHRNELQMQLASKESDIEQLRAKLLDLSDSTSVASFPSADETDGNLPESRIEGWLSVPNRGNIKRYGWKKQYVVVSSKKILFYNDEQDKEQSNPSMVLDIDKLFHVRPVTQGDVYRAETEEIPKIFQILYANEGECRKDVEMEPVQQAEKTNFQNHKGHEFIPTLYHFPANCDACAKPLWHVFKPPPALECRRCHVKCHRDHLDKKEDLICPCKVSYDVTSARDMLLLACSQDEQKKWVTHLVKKIPKNPPSGFVRASPRTLSTRSTANQSFRKVVKNTSGKTS,5.096910013008056
+FC(F)(F)CCc1cc(on1)-c1cncc(OC[C@@H]2CCN2)c1,MELGGPGAPRLLPPLLLLLGTGLLRASSHVETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKRPSVVKDNCRRLIESMHKMASAPRFWPEPEGEPPATSGTQSLHPPSPSFCVPLDVPAEPGPSCKSPSDQLPPQQPLEAEKASPHPSPGPCRPPHGTQAPGLAKARSLSVQHMSSPGEAVEGGVRCRSRSIQYCVPRDDAAPEADGQAAGALASRNTHSAELPPPDQPSPCKCTCKKEPSSVSPSATVKTRSTKAPPPHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAGMI,7.080921907623926
+Cc1cc(Cn2c(=O)n(CC(=O)N3CCC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)on1,MNAGPGCEPCTKRPRWGAATTSPAASDARSFPSRQRRVLDPKDAHVQFRVPPSSPACVPGRAGQHRGSATSLVFKQKTITSWMDTKGIKTAESESLDSKENNNTRIESMMSSVQKDNFYQHNVEKLENVSQLSLDKSPTEKSTQYLNQHQTAAMCKWQNEGKHTEQLLESEPQTVTLVPEQFSNANIDRSPQNDDHSDTDSEENRDNQQFLTTVKLANAKQTTEDEQAREAKSHQKCSKSCDPGEDCASCQQDEIDVVPESPLSDVGSEDVGTGPKNDNKLTRQESCLGNSPPFEKESEPESPMDVDNSKNSCQDSEADEETSPGFDEQEDGSSSQTANKPSRFQARDADIEFRKRYSTKGGEVRLHFQFEGGESRTGMNDLNAKLPGNISSLNVECRNSKQHGKKDSKITDHFMRLPKAEDRRKEQWETKHQRTERKIPKYVPPHLSPDKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVEDENGERTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLKQKMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTEKKPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVESCAETADHSGQRTGT,5.681519274825483
+N[C@H]1Cc2c(Cl)cccc2N(O)C1=O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,6.45717457304082
+FC1(F)CC(C1)C#Cc1ccnc(c1)[C@H]1NC(=O)O[C@@H]1c1ccccc1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,5.491335636947057
+CCCCc1nn(-c2ccccn2)c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1,MMLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLAVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWVPHQIFTFLDVLIQLGVIHDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSSKKPVPCFEVE,7.102372908709558
+CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,8.080921907623926
+COc1ncc(Nc2ncc(cc2-c2nc(C)nc(N)n2)[C@H](C)N2CCN(C[C@@H]2C)S(C)(=O)=O)cc1F,MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,5.0
+N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F,MGSAPWAPVLLLALGLRGLQAGARRAPDPGFQERFFQQRLDHFNFERFGNKTFPQRFLVSDRFWVRGEGPIFFYTGNEGDVWAFANNSAFVAELAAERGALLVFAEHRYYGKSLPFGAQSTQRGHTELLTVEQALADFAELLRALRRDLGAQDAPAIAFGGSYGGMLSAYLRMKYPHLVAGALAASAPVLAVAGLGDSNQFFRDVTADFEGQSPKCTQGVREAFRQIKDLFLQGAYDTVRWEFGTCQPLSDEKDLTQLFMFARNAFTVLAMMDYPYPTDFLGPLPANPVKVGCDRLLSEAQRITGLRALAGLVYNASGSEHCYDIYRLYHSCADPTGCGTGPDARAWDYQACTEINLTFASNNVTDMFPDLPFTDELRQRYCLDTWGVWPRPDWLLTSFWGGDLRAASNIIFSNGNLDPWAGGGIRRNLSASVIAVTIQGGAHHLDLRASHPEDPASVVEARKLEATIIGEWVKAARREQQPALRGGPRLSL,5.4089353929735005
+CC(C)CCOc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(=O)NO,MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPVVKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVSTLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQFWAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEPGFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC,7.107905397309519
+C[C@H]1CN(CCN1C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1F)C(C)(C)C)[C@@H](Cc1c(F)cc(C)cc1F)C(O)=O,MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY,9.017728766960431
+N[C@@H](Cc1ccc(cc1)-c1cc(OC(c2ccc3ccccc3c2)C(F)(F)F)nc(N)n1)C(O)=O,MIEDNKENKDHSSERGRVTLIFSLKNEVGGLIKALKIFQENHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFPLLKSHTTVLSVDSPDQLPEKEDVMETVPWFPKKISDLDFCANRVLLYGSELDADHPGFKDNVYRRRRKYFAELAMNYKHGDPIPKIEFTEEEIKTWGTIFRELNKLYPTHACREYLRNLPLLSKYCGYREDNVPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPLYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEETVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELRHALSGHAKVKPFDPKVACKQECLITSFQDVYFVSESFEDAKEKMREFAKTVKRPFGVKYNPYTQSIQVLRDSKSITSAMNELRHDLDVVNDALARVSRWPSV,6.292429823902063
+NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(cc3)C(F)(F)F)n2)cc1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,7.3979400086720375
+N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1B(O)O,MWKRSEQMKIKSGKCNMAAAMETEQLGVEIFETADCEENIESQDRPKLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSDRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQATLDYGMYSREEELLRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKVI,7.958607314841775
+CCOC(=O)c1c(N)scc1-c1ccc2OCOc2c1,MPSRTGPKMEGSGGRVRLKAHYGGDIFITSVDAATTFEELCEEVRDMCRLHQQHPLTLKWVDSEGDPCTVSSQMELEEAFRLARQCRDEGLIIHVFPSTPEQPGLPCPGEDKSIYRRGARRWRKLYRANGHLFQAKRFNRRAYCGQCSERIWGLARQGYRCINCKLLVHKRCHGLVPLTCRKHMDSVMPSQEPPVDDKNEDADLPSEETDGIAYISSSRKHDSIKDDSEDLKPVIDGMDGIKISQGLGLQDFDLIRVIGRGSYAKVLLVRLKKNDQIYAMKVVKKELVHDDEDIDWVQTEKHVFEQASSNPFLVGLHSCFQTTSRLFLVIEYVNGGDLMFHMQRQRKLPEEHARFYAAEICIALNFLHERGIIYRDLKLDNVLLDADGHIKLTDYGMCKEGLGPGDTTSTFCGTPNYIAPEILRGEEYGFSVDWWALGVLMFEMMAGRSPFDIITDNPDMNTEDYLFQVILEKPIRIPRFLSVKASHVLKGFLNKDPKERLGCRPQTGFSDIKSHAFFRSIDWDLLEKKQALPPFQPQITDDYGLDNFDTQFTSEPVQLTPDDEDAIKRIDQSEFEGFEYINPLLLSTEESV,5.698970004336019
+C[C@H]1CC[C@H](Cn2c(nc3cc(nc(-c4cncc(Cl)c4)c23)-c2n[nH]c(=O)o2)N2CCC[C@H]2CF)CC1,MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP,8.397940008672037
+C[N+](C)(C)CC#CCN1OCCC1=O,MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC,5.886056647693163
+CNc1nc(C)cc(Oc2c(F)c(ccc2C2CCC2)-c2cnc(N)cn2)n1,MGIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLIAVRQGGDVLQNEEGETTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGELAKRSERRAEAEKQLQQAQAAGAEQEVEKFTKRLVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTASEAKKLPIQEFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERIRSGVKRLSKSRQGSTQGRLDDFFKVTGSLSSAKRKEPEPKGSTKKKAKTGAAGKFKRGK,9.045757490560675
+Cc1ccc(cc1NC(=O)c1cnc2ccccn12)-c1noc(n1)C1CC2(CC(O)C2)C1,MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV,7.180456064458132
+NC(=O)c1cc(-c2cnn(c2)-c2ccccc2)c2ccccc2n1,MGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSLIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFIFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVVAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAARASSSLGQGSGSQFVPTVCNGREVVDSTTSSL,6.296708621881338
+CCCCCC[C@H]1C(=O)N[C@@]([C@@H](O)[C@H]2CCCC=C2)(C(=O)SC[C@H](NC(C)=O)C(O)=O)[C@@]1(C)O,MALASVLERPLPVNQRGFFGLGGRADLLDLGPGSLSDGLSLAAPGWGVPEEPGIEMLHGTTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKYSGSTP,8.221848749616356
+Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,MEKYHVLEMIGEGSFGRVYKGRRKYSAQVVALKFIPKLGRSEKELRNLQREIEIMRGLRHPNIVHMLDSFETDKEVVVVTDYAEGELFQILEDDGKLPEDQVQAIAAQLVSALYYLHSHRILHRDMKPQNILLAKGGGIKLCDFGFARAMSTNTMVLTSIKGTPLYMSPELVEERPYDHTADLWSVGCILYELAVGTPPFYATSIFQLVSLILKDPVRWPSTISPCFKNFLQGLLTKDPRQRLSWPDLLYHPFIAGHVTIITEPAGPDLGTPFTSRLPPELQVLKDEQAHRLAPKGNQSRILTQAYKRMAEEAMQKKHQNTGPALEQEDKTSKVAPGTAPLPRLGATPQESSLLAGILASELKSSWAKSGTGEVPSAPRENRTTPDCERAFPEERPEVLGQRSTDVVDLENEEPDSDNEWQHLLETTEPVPIQLKAPLTLLCNPDFCQRIQSQLHEAGGQILKGILEGASHILPAFRVLSSLLSSCSDSVALYSFCREAGLPGLLLSLLRHSQESNSLQQQSWYGTFLQDLMAVIQAYFACTFNLERSQTSDSLQVFQEAANLFLDLLGKLLAQPDDSEQTLRRDSLMCFTVLCEAMDGNSRAISKAFYSSLLTTQQVVLDGLLHGLTVPQLPVHTPQGAPQVSQPLREQSEDIPGAISSALAAICTAPVGLPDCWDAKEQVCWHLANQLTEDSSQLRPSLISGLQHPILCLHLLKVLYSCCLVSEGLCRLLGQEPLALESLFMLIQGKVKVVDWEESTEVTLYFLSLLVFRLQNLPCGMEKLGSDVATLFTHSHVVSLVSAAACLLGQLGQQGVTFDLQPMEWMAAATHALSAPAEVRLTPPGSCGFYDGLLILLLQLLTEQGKASLIRDMSSSEMWTVLWHRFSMVLRLPEEASAQEGELSLSSPPSPEPDWTLISPQGMAALLSLAMATFTQEPQLCLSCLSQHGSILMSILKHLLCPSFLNQLRQAPHGSEFLPVVVLSVCQLLCFPFALDMDADLLIGVLADLRDSEVAAHLLQVCCYHLPLMQVELPISLLTRLALMDPTSLNQFVNTVSASPRTIVSFLSVALLSDQPLLTSDLLSLLAHTARVLSPSHLSFIQELLAGSDESYRPLRSLLGHPENSVRAHTYRLLGHLLQHSMALRGALQSQSGLLSLLLLGLGDKDPVVRCSASFAVGNAAYQAGPLGPALAAAVPSMTQLLGDPQAGIRRNVASALGNLGPEGLGEELLQCEVPQRLLEMACGDPQPNVKEAALIALRSLQQEPGIHQVLVSLGASEKLSLLSLGNQSLPHSSPRPASAKHCRKLIHLLRPAHSM,5.0
+N[C@H](COc1cncc(c1)-c1ccc2cnccc2c1)CC1CCCCC1,AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSMECVDSERRPHFPQFDYSASGTA,6.172630726946175
+CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c2C1=O,MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKATREMVNAWFAERVHTIPVCKEGIRGHTESCSCPLQQSPRADNSAPGTPTRKISASEFDRPLRPIVVKDSEGTVSFLSDSEKKEQMPLTPPRFDHDEGDQCSRLLELVKDISSHLDVTALCHKIFLHIHGLISADRYSLFLVCEDSSNDKFLISRLFDVAEGSTLEEVSNNCIRLEWNKGIVGHVAALGEPLNIKDAYEDPRFNAEVDQITGYKTQSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAAYLAFCGIVLHNAQLYETSLLENKRNQVLLDLASLIFEEQQSLEVILKKIAATIISFMQVQKCTIFIVDEDCSDSFSSVFHMECEELEKSSDTLTREHDANKINYMYAQYVKNTMEPLNIPDVSKDKRFPWTTENTGNVNQQCIRSLLCTPIKNGKKNKVIGVCQLVNKMEENTGKVKPFNRNDEQFLEAFVIFCGLGIQNTQMYEAVERAMAKQMVTLEVLSYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN,6.801342913045577
+CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N,MDERLSLLRSPPPPSARHRAHPPQRPASSGGAHTLVNHGYAEPAAGRELPPDMTVVPGDHLLEPEVADGGGAPPQGGCGGGGCDRYEPLPPSLPAAGEQDCCGERVVINISGLRFETQLKTLCQFPETLLGDPKRRMRYFDPLRNEYFFDRNRPSFDAILYYYQSGGRIRRPVNVPIDIFSEEIRFYQLGEEAMEKFREDEGFLREEERPLPRRDFQRQVWLLFEYPESSGPARGIAIVSVLVILISIVIFCLETLPEFRDEKDYPASTSQDSFEAAGNSTSGSRAGASSFSDPFFVVETLCIIWFSFELLVRFFACPSKATFSRNIMNLIDIVAIIPYFITLGTELAERQGNGQQAMSLAILRVIRLVRVFRIFKLSRHSKGLQILGQTLKASMRELGLLIFFLFIGVILFSSAVYFAEADDPTSGFSSIPDAFWWAVVTMTTVGYGDMHPVTIGGKIVGSLCAIAGVLTIALPVPVIVSNFNYFYHRETEGEEQSQYMHVGSCQHLSSSAEELRKARSNSTLSKSEYMVIEEGGMNHSAFPQTPFKTGNSTATCTTNNNPNSCVNIKKIFTDV,5.424465781680135
+CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCCC1,MEHKEVVLLLLLFLKSGQGEPLDDYVNTQGASLFSVTKKQLGAGSIEECAAKCEEDEEFTCRAFQYHSKEQQCVIMAENRKSSIIIRMRDVVLFEKKVYLSECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHPSEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILECEEECMHCSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRELRPWCFTTDPNKRWELCDIPRCTTPPPSSGPTYQCLKGTGENYRGNVAVTVSGHTCQHWSAQTPHTHNRTPENFPCKNLDENYCRNPDGKRAPWCHTTNSQVRWEYCKIPSCDSSPVSTEQLAPTAPPELTPVVQDCYHGDGQSYRGTSSTTTTGKKCQSWSSMTPHRHQKTPENYPNAGLTMNYCRNPDADKGPWCFTTDPSVRWEYCNLKKCSGTEASVVAPPPVVLLPDVETPSEEDCMFGNGKGYRGKRATTVTGTPCQDWAAQEPHRHSIFTPETNPRAGLEKNYCRNPDGDVGGPWCYTTNPRKLYDYCDVPQCAAPSFDCGKPQVEPKKCPGRVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN,5.017728766960431
+COCCC1CN(CCN1c1nc(N)c2cc(OC)c(OC)c(F)c2n1)C(=O)\C=C\C1CC1,MGSNLSPQLCLMPFILGLLSGGVTTTPWSLARPQGSCSLEGVEIKGGSFRLLQEGQALEYVCPSGFYPYPVQTRTCRSTGSWSTLKTQDQKTVRKAECRAIHCPRPHDFENGEYWPRSPYYNVSDEISFHCYDGYTLRGSANRTCQVNGRWSGQTAICDNGAGYCSNPGIPIGTRKVGSQYRLEDSVTYHCSRGLTLRGSQRRTCQEGGSWSGTEPSCQDSFMYDTPQEVAEAFLSSLTETIEGVDAEDGHGPGEQQKRKIVLDPSGSMNIYLVLDGSDSIGASNFTGAKKCLVNLIEKVASYGVKPRYGLVTYATYPKIWVKVSEADSSNADWVTKQLNEINYEDHKLKSGTNTKKALQAVYSMMSWPDDVPPEGWNRTRHVIILMTDGLHNMGGDPITVIDEIRDLLYIGKDRKNPREDYLDVYVFGVGPLVNQVNINALASKKDNEQHVFKVKDMENLEDVFYQMIDESQSLSLCGMVWEHRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKNQKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL,4.783570169123749
+CCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O,MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRVFIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELAEDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQKSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEGLELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFETALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRMEEVD,7.161150909262744
+COC(=O)C(N)Cc1ccc(O)c(O)c1,MQGPWVLLLLGLRLQLSLGIIPVEEENPDFWNRQAAEALGAAKKLQPAQTAAKNLIIFLGDGMGVSTVTAARILKGQKKDKLGPETFLAMDRFPYVALSKTYSVDKHVPDSGATATAYLCGVKGNFQTIGLSAAARFNQCNTTRGNEVISVMNRAKKAGKSVGVVTTTRVQHASPAGAYAHTVNRNWYSDADVPASARQEGCQDIATQLISNMDIDVILGGGRKYMFPMGTPDPEYPDDYSQGGTRLDGKNLVQEWLAKHQGARYVWNRTELLQASLDPSVTHLMGLFEPGDMKYEIHRDSTLDPSLMEMTEAALLLLSRNPRGFFLFVEGGRIDHGHHESRAYRALTETIMFDDAIERAGQLTSEEDTLSLVTADHSHVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDGETHAGEDVAVFARGPQAHLVHGVQEQTFIAHVMAFAACLEPYTACDLAPRAGTTDAAHPGPSVVPALLPLLAGTLLLLGTATAP,5.074172425375258
+CC1(C)CC(=O)C(C(C2C(=O)CC(C)(C)CC2=O)c2ccc(cc2)C(\Br)=C\c2ccccc2)C(=O)C1,matykvrvatgtdllsgtrdsisltivgtqgeshkqllnhfgrdfatgavgqytvqcpqdlgeliiirlhkeryaffpkdpwycnyvqicapngriyhfpayqwmdgyetlalreatgkttaddslpvllehrkeeirakqdfyhwrvflpglpsyvhipsyrppvrrhrnpnrpewngyipgfpilinfkatkflnlnlrysflktasffvrlgpmalafkvrglldckhswkrlkdirkifpgkksvvseyvaehwaedtffgyqylngvnpglirrctripdkfpvtddmvapflgegtclqaelekgniyladyrimegiptvelsgrkqhhcaplcllhfgpegkmmpiaiqlsqtpgpdcpiflpsdsewdwllaktwvryaefysheaiahllethliaeafclallrnlpmchplyklliphtrytvqinsigravllnegglsakgmslgvegfagvmvralseltydslylpndfvergvqdlpgyyyrddslavwnalekyvteiityyypsdaavegdpelqswvqeifkecllgressgfprclrtvpeliryvtiviytcsakhaavntgqmeftawmpnfpasmrnppiqtkglttletfmdtlpdvkttcitllvlwtlsrepddrrplghfpdihfveeaprrsieafrqrlnqishdirqrnkclpipyyyldpvliensisi,4.450996737974212
+Cc1ccoc1C1=CN2CCC1CC2,MEGDSYHNATTVNGTPVNHQPLERHRLWEVITIAAVTAVVSLITIVGNVLVMISFKVNSQLKTVNNYYLLSLACADLIIGIFSMNLYTTYILMGRWALGSLACDLWLALDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTPKRAGIMIGLAWLISFILWAPAILCWQYLVGKRTVPLDECQIQFLSEPTITFGTAIAAFYIPVSVMTILYCRIYRETEKRTKDLADLQGSDSVTKAEKRKPAHRALFRSCLRCPRPTLAQRERNQASWSSSRRSTSTTGKPSQATGPSANWAKAEQLTTCSSYPSSEDEDKPATDPVLQVVYKSQGKESPGEEFSAEETEETFVKAETEKSDYDTPNYLLSPAAAHRPKSQKCVAYKFRLVVKADGNQETNNGCHKVKIMPCPFPVAKEPSTKGLNPNPSHQMTKRKRVVLVKERKAAQTLSAILLAFIITWTPYNIMVLVSTFCDKCVPVTLWHLGYWLCYVNSTVNPICYALCNRTFRKTFKMLLLCRWKKKKVEEKLYWQGNSKLP,5.886056647693163
+COc1ccc2c3CCC(=O)Oc3ccc2c1,MTIPHMKYAVSKTSENKVSNTVSPTQDKDAIRKQPDDIINNDEPSHKKIKVAQPDSLRETNTTDPLGHTKAALGEVASMELKPTNDMDPLAVSAASVVSMSNDVLKPETPKGPIIISKNPSNGIFYGPSFTKRESLNARMFLKYYGAHKFLDTYLPEDLNSLYIYYLIKLLGFEVKDQALIGTINSIVHINSQERVQDLGSAISVTNVEDPLAKKQTVRLIKDLQRAINKVLCTRLRLSNFFTIDHFIQKLHTARKILVLTGAGVSTSLGIPDFRSSEGFYSKIKHLGLDDPQDVFNYNIFMHDPSVFYNIANMVLPPEKIYSPLHSFIKMLQMKGKLLRNYTQNIDNLESYAGISTDKLVQCHGSFATATCVTCHWNLPGERIFNKIRNLELPLCPYCYKKRREYFPEGYNNKVGVAASQGSMSERPPYILNSYGVLKPDITFFGEALPNKFHKSIREDILECDLLICIGTSLKVAPVSEIVNMVPSHVPQVLINRDPVKHAEFDLSLLGYCDDIAAMVAQKCGWTIPHKKWNDLKNKNFKCQEKDKGVYVVTSDEHPKTL,4.136677139879544
+COc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1OC,MPSTDLLMLKAFEPYLEILEVYSTKAKNYVNGHCTKYEPWQLIAWSVVWTLLIVWGYEFVFQPESLWSRFKKKCFKLTRKMPIIGRKIQDKLNKTKDDISKNMSFLKVDKEYVKALPSQGLSSSAVLEKLKEYSSMDAFWQEGRASGTVYSGEEKLTELLVKAYGDFAWSNPLHPDIFPGLRKIEAEIVRIACSLFNGGPDSCGCVTSGGTESILMACKAYRDLAFEKGIKTPEIVAPQSAHAAFNKAASYFGMKIVRVPLTKMMEVDVRAMRRAISRNTAMLVCSTPQFPHGVIDPVPEVAKLAVKYKIPLHVDACLGGFLIVFMEKAGYPLEHPFDFRVKGVTSISADTHKYGYAPKGSSLVLYSDKKYRNYQFFVDTDWQGGIYASPTIAGSRPGGISAACWAALMHFGENGYVEATKQIIKTARFLKSELENIKGIFVFGNPQLSVIALGSRDFDIYRLSNLMTAKGWNLNQLQFPPSIHFCITLLHARKRVAIQFLKDIRESVTQIMKNPKAKTTGMGAIYGMAQTTVDRNMVAELSSVFLDSLYSTDTVTQGSQMNGSPKPH,5.259637310505756
+Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12,MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS,7.0
+O=CN1CCC(CC1)Oc1ccc(cc1C#N)-c1ncnc2[nH]c(nc12)-c1ccc(cc1)N1CCOCC1,MQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDGQSVYKLTDFGAARELEDDEQFVSLYGTEEYLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLVLEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTLLLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVYEKLMKINLEAAELGEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQEYTNELQETLPQKMFTASSGIKHTMTPIYPSSNTLVEMTLGMKKLKEEMEGVVKELAENNHILERFGSLTMDGGLRNVDCL,8.647817481888637
+CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3sc(nc23)-c2ccccc2)c1Cl,MFNITSQVSALNATLAQGNSCLDAEWWSWLNTIQAPFLWVLFVLAVLENIFVLSVFFLHKSSCTVAEIYLGNLAVADLILAFGLPFWAITIANNFDWLFGEVLCRMVNTMIQMNMYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCALLLSSPMLVFRTMKDYRDEGHNVTACLIIYPSLTWQVFTNVLLNLVGFLLPLSIITFCTVQIMQVLRNNEMQKFKEIQTERRATVLVLAVLLLFVVCWLPFQIGTFLDTLRLLGFLPGCWEHVIDLITQISSYLAYSNSCLNPLVYVIVGKRFRKKSREVYHGLCRSGGCVSEPAQSENSMGTLRTSISVDRQIHKLQDWARSSSEGTPPGLL,4.958607314841775
+Cc1cc(ccc1-c1ccc(cc1C(O)=O)-c1nc(cs1)-c1ccc(Cl)c(Cl)c1)C#N,MATVEPETTPTPNPPTTEEEKTESNQEVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV,5.886056647693163
+CCc1nn(C2CCC2)c2c1CCN(C2=O)c1cccc(OC)c1,MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSDSAERAERERQPHRPIERADAMDTSDRPGLRTTRMSWPSSFHGTGTGSGGAGGGSSRRFEAENGPTPSPGRSPLDSQASPGLVLHAGAATSQRRESFLYRSDSDYDMSPKTMSRNSSVTSEAHAEDLIVTPFAQVLASLRSVRSNFSLLTNVPVPSNKRSPLGGPTPVCKATLSEETCQQLARETLEELDWCLEQLETMQTYRSVSEMASHKFKRMLNRELTHLSEMSRSGNQVSEYISTTFLDKQNEVEIPSPTMKEREKQQAPRPRPSQPPPPPVPHLQPMSQITGLKKLMHSNSLNNSNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAIRQSPSPPPEEESRGPGHPPLPDKFQFELTLEEEEEEEISMAQIPCTAQEALTAQGLSGVEEALDATIAWEASPAQESLEVMAQEASLEAELEAVYLTQQAQSTGSAPVAPDEFSSREEFVVAVSHSSPSALALQSPLLPAWRTLSVSEHAPGLPGLPSTAAEVEAQREHQAAKRACSACAGTFGEDTSALPAPGGGGSGGDPT,6.823908740944319
+O=C1Cc2ccc(cc2N1)-c1cc(Nc2cc([nH]n2)C2CC2)c2nccn2c1,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,4.585026652029182
+COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cc(C)cc(c1C)-c1cccc(c1Cl)-c1ccc(CNC[C@@H]2CCC(=O)N2)c(OC)n1,MIFLLLMLSLELQLHQIAALFTVTVPKELYIIEHGSNVTLECNFDTGSHVNLGAITASLQKVENDTSPHRERATLLEEQLPLGKASFHIPQVQVRDEGQYQCIIIYGVAWDYKYLTLKVKASYRKINTHILKVPETDEVELTCQATGYPLAEVSWPNVSVPANTSHSRTPEGLYQVTSVLRLKPPPGRNFSCVFWNTHVRELTLASIDLQSQMEPRTHPTWLLHIFIPFCIIAFIFIATVIALRKQLCQKLYSSKDTTKRPVTTTKREVNSAI,6.490797477668897
+CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ncccn1)c1ccc(cc1)C(F)(F)F,MGQACGHSILCRSQQYPAARPAEPRGQQVFLKPDEPPPPPQPCADSLQDALLSLGSVIDISGLQRAVKEALSAVLPRVETVYTYLLDGESQLVCEDPPHELPQEGKVREAIISQKRLGCNGLGFSDLPGKPLARLVAPLAPDTQVLVMPLADKEAGAVAAVILVHCGQLSDNEEWSLQAVEKHTLVALRRVQVLQQRGPREAPRAVQNPPEGTAEDQKGGAAYTDRDRKILQLCGELYDLDASSLQLKVLQYLQQETRASRCCLLLVSEDNLQLSCKVIGDKVLGEEVSFPLTGCLGQVVEDKKSIQLKDLTSEDVQQLQSMLGCELQAMLCVPVISRATDQVVALACAFNKLEGDLFTDEDEHVIQHCFHYTSTVLTSTLAFQKEQKLKCECQALLQVAKNLFTHLDDVSVLLQEIITEARNLSNAEICSVFLLDQNELVAKVFDGGVVDDESYEIRIPADQGIAGHVATTGQILNIPDAYAHPLFYRGVDDSTGFRTRNILCFPIKNENQEVIGVAELVNKINGPWFSKFDEDLATAFSIYCGISIAHSLLYKKVNEAQYRSHLANEMMMYHMKVSDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLDEEYEVPDLDGTRAPINGCCSLDAE,8.309803919971486
+Cc1[nH]c2c(cc(Cl)c(-c3cccc4CN(CCc34)C(=O)C=C)c2c1C)C(N)=O,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,9.698970004336019
+Cc1onc(c1COc1ccc(cn1)C(O)=O)-c1ccccn1,MDNGMFSGFIMIKNLLLFCISMNLSSHFGFSQMPTSSVKDETNDNITIFTRILDGLLDGYDNRLRPGLGERITQVRTDIYVTSFGPVSDTEMEYTIDVFFRQSWKDERLRFKGPMQRLPLNNLLASKIWTPDTFFHNGKKSIAHNMTTPNKLLRLEDDGTLLYTMRLTISAECPMQLEDFPMDAHACPLKFGSYAYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEYTIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGWAWDGKKALEAAKIKKKREVILNKSTNAFTTGKMSHPPNIPKEQTPAGTSNTTSVSVKPSEEKTSESKKTYNSISKIDKMSRIVFPVLFGTFNLVYWATYLNREPVIKGAASPK,7.651695136951839
+O[C@H]1CCCC[C@@H]1Oc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O,MGNTSSERAALERHGGHKTPRRDSSGGTKDGDRPKILMDSPEDADLFHSEEIKAPEKEEFLAWQHDLEVNDKAPAQARPTVFRWTGGGKEVYLSGSFNNWSKLPLTRSHNNFVAILDLPEGEHQYKFFVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKCSDVSELSSSPPGPYHQEPYVCKPEERFRAPPILPPHLLQVILNKDTGISCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKKYVTTLLYKPI,6.690795820329592
+CN(c1cc2COC(=O)[C@](C)(N)Cc3cccc(CCCCNc(c2)n1)c3)S(C)(=O)=O,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,6.3979400086720375
+C1N=C(Nc2cc(ncn2)-n2ccnc2)O[C@]11CN2CCC1CC2,MCGGRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHHDPDGGKMPKWTRIILLNWCAWFLRMKRPGEDKVRPACQHKPRRCSLASVELSAGAGPPTSNGNLLYIGFRGLEGMHCAPTPDSGVVCGRLACSPTHDEHLMHGAHPSDGDPDLAKILEEVRYIANRFRCQDESEVICSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA,7.0
+CCCCNC(=O)c1cc(c(Cl)cc1SCc1ccccc1)S(N)(=O)=O,MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF,8.0
+Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)S(=O)(=O)N1CCC(N)(CO)C1,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,8.835647144215562
+CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1)C(C)=O,MCFSFIMPPAMADILDIWAVDSQIASDGSIPVDFLLPTGIYIQLEVPREATISYIKQMLWKQVHNYPMFNLLMDIDSYMFACVNQTAVYEELEDETRRLCDVRPFLPVLKLVTRSCDPGEKLDSKIGVLIGKGLHEFDSLKDPEVNEFRRKMRKFSEEKILSLVGLSWMDWLKQTYPPEHEPSIPENLEDKLYGGKLIVAVHFENCQDVFSFQVSPNMNPIKVNELAIQKRLTIHGKEDEVSPYDYVLQVSGRVEYVFGDHPLIQFQYIRNCVMNRALPHFILVECCKIKKMYEQEMIAIEAAINRNSSNLPLPLPPKKTRIISHVWENNNPFQIVLVKGNKLNTEETVKVHVRAGLFHGTELLCKTIVSSEVSGKNDHIWNEPLEFDINICDLPRMARLCFAVYAVLDKVKTKKSTKTINPSKYQTIRKAGKVHYPVAWVNTMVFDFKGQLRTGDIILHSWSSFPDELEEMLNPMGTVQTNPYTENATALHVKFPENKKQPYYYPPFDKIIEKAAEIASSDSANVSSRGGKKFLPVLKEILDRDPLSQLCENEMDLIWTLRQDCREIFPQSLPKLLLSIKWNKLEDVAQLQALLQIWPKLPPREALELLDFNYPDQYVREYAVGCLRQMSDEELSQYLLQLVQVLKYEPFLDCALSRFLLERALGNRRIGQFLFWHLRSEVHIPAVSVQFGVILEAYCRGSVGHMKVLSKQVEALNKLKTLNSLIKLNAVKLNRAKGKEAMHTCLKQSAYREALSDLQSPLNPCVILSELYVEKCKYMDSKMKPLWLVYNNKVFGEDSVGVIFKNGDDLRQDMLTLQMLRLMDLLWKEAGLDLRMLPYGCLATGDRSGLIEVVSTSETIADIQLNSSNVAAAAAFNKDALLNWLKEYNSGDDLDRAIEEFTLSCAGYCVASYVLGIGDRHSDNIMVKKTGQLFHIDFGHILGNFKSKFGIKRERVPFILTYDFIHVIQQGKTGNTEKFGRFRQCCEDAYLILRRHGNLFITLFALMLTAGLPELTSVKDIQYLKDSLALGKSEEEALKQFKQKFDEALRESWTTKVNWMAHTVRKDYRS,5.700057099977233
+C[C@@H]1COCCN1c1nc(nc2sc(nc12)-c1cc[nH]n1)N1CCCOCC1,MLGTGPAVATASAATSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNSTRIGRFANYLRNLLPSSDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQPNALVGLLGYSSPQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRSSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKTVQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVASITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSQGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEVPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSSQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAASGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKEDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTAHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAASAAAATSTEGSNSESEAESNENSPTPSPLQKKVTEDLSKTLLLYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRTTCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKAGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,8.568636235841012
+CCCN(CCC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(cc1Br)C(C)C,MGGHPQLRLVKALLLLGLNPVSASLQDQHCESLSLASNISGLQCNASVDLIGTCWPRSPAGQLVVRPCPAFFYGVRYNTTNNGYRECLANGSWAARVNYSECQEILNEEKKSKVHYHVAVIINYLGHCISLVALLVAFVLFLRLRPGCTHWGDQADGALEVGAPWSGAPFQVRRSIRCLRNIIHWNLISAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTYSTDRLRKWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWFGKRPGVYTDYIYQGPMILVLLINFIFLFNIVRILMTKLRASTTSETIQYRKAVKATLVLLPLLGITYMLFFVNPGEDEVSRVVFIYFNSFLESFQGFFVSVFYCFLNSEVRSAIRKRWHRWQDKHSIRARVARAMSIPTSPTRVSFHSIKQSTAV,8.508638306165727
+CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,5.022733787572707
+Fc1ccc(cc1)-c1ncn(CCCN2CCOCC2)c1-c1ccc2[nH]ncc2c1,MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPTAAPGQKVMENSSGTPDILTRHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVEHQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKSCTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADFGWSVHAPSLRRKTMCGTLDYLPPEMIEGRMHNEKVDLWCIGVLCYELLVGNPPFESASHNETYRRIVKVDLKFPASVPMGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVLPPSALQSVA,5.309803919971486
+CC(O)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.0
+CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C,MGDTFIRHIALLGFEKRFVPSQHYVYMFLVKWQDLSEKVVYRRFTEIYEFHKTLKEMFPIEAGAINPENRIIPHLPAPKWFDGQRAAENRQGTLTEYCGTLMSLPTKISRCPHLLDFFKVRPDDLKLPTDNQTKKPETYLMPKDGKSTATDITGPIILQTYRAIANYEKTSGSEMALSTGDVVEVVEKSESGWWFCQMKAKRGWIPASFLEPLDSPDETEDPEPNYAGEPYVAIKAYTAVEGDEVSLLEGEAVEVIHKLLDGWWVIRKDDVTGYFPSMYLQKSGQDVSQAQRQIKRGAPPRRSSIRNAHSIHQRSRKRLSQDAYRRNSVRFLQQRRRQARPGPQSPGSPLEEERQTQRSKPQPAVPPRPSADLILNRCSESTKRKLASAV,6.4089353929735005
+CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O,MGAASGRRGPGLLLPLPLLLLLPPQPALALDPGLQPGNFSADEAGAQLFAQSYNSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQNFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSNMSRIYSTAKVCLPNKTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWNATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLQAGSSRPWQEVLKDMVGLDALDAQPLLKYFQPVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEGIDLVTDEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNSARSEGPLPDSGRVSFLGLDLDAQQARVGQWLLLFLGIALLVATLGLSQRLFSIRHRSLHRHSHGPQFGSEVELRHS,5.721246399047171
+CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,8.102372908709558
+COc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(C)c2cccc(OC)c12,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,5.886056647693163
+Cc1cc(cc2n(C)c(Cc3c(Cl)ccc(C(=O)N4CCC(CC4)C(O)=O)c3Cl)cc12)C(F)(F)F,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.0
+Cc1c(Cc2cccc(OCC(O)=O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,9.0
+FC(F)(F)Cn1c2cc(ccc2c2[nH]ncc2c1=O)-c1ccnc(Cl)c1,MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSAAGEQEPDKESGASVDEVARQLERSALEDKERDEDDEDGDGDGDGATGKKKKKKKKKRGPKVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY,7.826813731587726
+CCN1CCN(CCCOc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)c(C)c2)CC1,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,7.045757490560675
+CCc1nc2sc(c(-c3ccccc3)n2n1)-c1ccc(cc1)S(C)(=O)=O,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,1.8200000138980688
+CC(C)N1CCN(CCN2CCN(C2=O)c2cccc(Cl)c2F)CC1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,6.799998134593398
+CS(=O)(=O)CCNC(=O)C1=Cc2c(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)ncnc2NCC1,MELAALCRWGLLLALLPPGAASTQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLNNTTPVTGASPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTAEDGTQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDGDPASNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSGVKPDLSYMPIWKFPDEEGACQPCPINCTHSCVDLDDKGCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRKYTMRRLLQETELVEPLTPSGAMPNQAQMRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDETEYHADGGKVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQNEDLGPASPLDSTFYRSLLEDDDMGDLVDAEEYLVPQQGFFCPDPAPGAGGMVHHRHRSSSTRSGGGDLTLGLEPSEEEAPRSPLAPSEGAGSDVFDGDLGMGAAKGLQSLPTHDPSPLQRYSEDPTVPLPSETDGYVAPLTCSPQPEYVNQPDVRPQPPSPREGPLPAARPAGATLERPKTLSPGKNGVVKDVFAFGGAVENPEYLTPQGGAAPQPHPPPAFSPAFDNLYYWDQDPPERGAPPSTFKGTPTAENPEYLGLDVPV,7.522878745280337
+Fc1cc(ccc1C#N)C(=O)NC(c1ccc(Cl)cc1)c1ncc(Cl)cc1F,MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN,7.6777807052660805
+Nc1nc2cc(cc(F)c2o1)-c1ccc2nc(N)sc2c1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,6.0
+C[C@@H]1CC(F)(F)CN([C@@H]1CNc1ncc(cn1)C(F)(F)F)C(=O)c1nc(C)ccc1-c1nnn(C)n1,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,7.5376020021010435
+CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C,MKWLLLLSLVVLSECLVKVPLVRKKSLRQNLIKNGKLKDFLKTHKHNPASKYFPEAAALIGDEPLENYLDTEYFGTIGIGTPAQDFTVIFDTGSSNLWVPSVYCSSLACSDHNQFNPDDSSTFEATSQELSITYGTGSMTGILGYDTVQVGGISDTNQIFGLSETEPGSFLYYAPFDGILGLAYPSISASGATPVFDNLWDQGLVSQDLFSVYLSSNDDSGSVVLLGGIDSSYYTGSLNWVPVSVEGYWQITLDSITMDGETIACSGGCQAIVDTGTSLLTGPTSAIANIQSDIGASENSDGEMVISCSSIDSLPDIVFTINGVQYPLSPSAYILQDDDSCTSGFEGMDVPTSSGELWILGDVFIRQYYTVFDRANNKVGLAPVA,8.823908740944319
+CCOC(=O)CCNCC(O)COc1ccccc1C,MGAGVLALGASEPCNLSSTAPLPDGAATAARLLVPASPPASLLPPTSEGSEPLSPQWTAGMGLLMVLIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARVLVCTVWAISALVSFLPILMHWWRAEGDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPGRPPSPVPSPTPGSPRAATDPLANGRTSKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRDLVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHTAHGGRPRASGCLARSGPPPSPGAASDEDEDAVGAAPPARLLEPWAGCNGGAATADSDWSLDEPGRAGFASESKV,14.0
+CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O,MSILKIHAREIFDSRGNPTVEVDLFTSKGLFRAAVPSGASTGIYEALELRDNDKTRYMGKGVSKAVEHINKTIAPALVSKKLNVTEQEKIDKLMIEMDGTENKSKFGANAILGVSLAVCKAGAVEKGVPLYRHIADLAGNSEVILPVPAFNVINGGSHAGNKLAMQEFMILPVGAANFREAMRIGAEVYHNLKNVIKEKYGKDATNVGDEGGFAPNILENKEGLELLKTAIGKAGYTDKVVIGMDVAASEFFRSGKYDLDFKSPDDPSRYISPDQLADLYKSFIKDYPVVSIEDPFDQDDWGAWQKFTASAGIQVVGDDLTVTNPKRIAKAVNEKSCNCLLLKVNQIGSVTESLQACKLAQANGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLLRIEEELGSKAKFAGRNFRNPLAK,6.218963061378868
+CCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1,MGLPALLASALCTFVLPLLLFLAAIKLWDLYCVSGRDRSCALPLPPGTMGFPFFGETLQMVLQRRKFLQMKRRKYGFIYKTHLFGRPTVRVMGADNVRRILLGEHRLVSVHWPASVRTILGSGCLSNLHDSSHKQRKKVIMRAFSREALECYVPVITEEVGSSLEQWLSCGERGLLVYPEVKRLMFRIAMRILLGCEPQLAGDGDSEQQLVEAFEEMTRNLFSLPIDVPFSGLYRGMKARNLIHARIEQNIRAKICGLRASEAGQGCKDALQLLIEHSWERGERLDMQALKQSSTELLFGGHETTASAATSLITYLGLYPHVLQKVREELKSKGLLCKSNQDNKLDMEILEQLKYIGCVIKETLRLNPPVPGGFRVALKTFELNGYQIPKGWNVIYSICDTHDVAEIFTNKEEFNPDRFMLPHPEDASRFSFIPFGGGLRSCVGKEFAKILLKIFTVELARHCDWQLLNGPPTMKTSPTVYPVDNLPARFTHFHGEI,6.130768280269024
+FC(F)(F)c1ccccc1NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1,MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK,4.982966660701219
+OC(COc1cccc(c1)-c1cccnc1F)CN1CCc2ccccc2C1,MRKETPPPLVPPAAREWNLPPNAPACMERQLEAARYRSDGALLLGASSLSGRCWAGSLWLFKDPCAAPNEGFCSAGVQTEAGVADLTWVGERGILVASDSGAVELWELDENETLIVSKFCKYEHDDIVSTVSVLSSGTQAVSGSKDICIKVWDLAQQVVLSSYRAHAAQVTCVAASPHKDSVFLSCSEDNRILLWDTRCPKPASQIGCSAPGYLPTSLAWHPQQSEVFVFGDENGTVSLVDTKSTSCVLSSAVHSQCVTGLVFSPHSVPFLASLSEDCSLAVLDSSLSELFRSQAHRDFVRDATWSPLNHSLLTTVGWDHQVVHHVVPTEPLPAPGPASVTE,6.259637310505756
+CN1CCN(CC1)c1ccc(cn1)-c1cnc(NCc2c3CCOc3ccc2F)n2cncc12,MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,7.549750891680639
+Cc1cccc(c1)C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccccc1,MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIE,4.522878745280337
+OC(=O)C(=O)Nc1sc2CN(CCc3ccccc3)CCc2c1C(O)=O,MTMYLWLKLLAFGFAFLDTEVFVTGQSPTPSPTGLTTAKMPSVPLSSDPLPTHTTAFSPASTFERENDFSETTTSLSPDNTSTQVSPDSLDNASAFNTTGVSSVQTPHLPTHADSQTPSAGTDTQTFSGSAANAKLNPTPGSNAISDVPGERSTASTFPTDPVSPLTTTLSLAHHSSAALPARTSNTTITANTSDAYLNASETTTLSPSGSAVISTTTIATTPSKPTCDEKYANITVDYLYNKETKLFTAKLNVNENVECGNNTCTNNEVHNLTECKNASVSISHNSCTAPDKTLILDVPPGVEKFQLHDCTQVEKADTTICLKWKNIETFTCDTQNITYRFQCGNMIFDNKEIKLENLEPEHEYKCDSEILYNNHKFTNASKIIKTDFGSPGEPQIIFCRSEAAHQGVITWNPPQRSFHNFTLCYIKETEKDCLNLDKNLIKYDLQNLKPYTKYVLSLHAYIIAKVQRNGSAAMCHFTTKSAPPSQVWNMTVSMTSDNSMHVKCRPPRDRNGPHERYHLEVEAGNTLVRNESHKNCDFRVKDLQYSTDYTFKAYFHNGDYPGEPFILHHSTSYNSKALIAFLAFLIIVTSIALLVVLYKIYDLHKKRSCNLDEQQELVERDDEKQLMNVEPIHADILLETYKRKIADEGRLFLAEFQSIPRVFSKFPIKEARKPFNQNKNRYVDILPYDYNRVELSEINGDAGSNYINASYIDGFKEPRKYIAAQGPRDETVDDFWRMIWEQKATVIVMVTRCEEGNRNKCAEYWPSMEEGTRAFGDVVVKINQHKRCPDYIIQKLNIVNKKEKATGREVTHIQFTSWPDHGVPEDPHLLLKLRRRVNAFSNFFSGPIVVHCSAGVGRTGTYIGIDAMLEGLEAENKVDVYGYVVKLRRQRCLMVQVEAQYILIHQALVEYNQFGETEVNLSELHPYLHNMKKRDPPSEPSPLEAEFQRLPSYRSWRTQHIGNQEENKSKNRNSNVIPYDYNRVPLKHELEMSKESEHDSDESSDDDSDSEEPSKYINASFIMSYWKPEVMIAAQGPLKETIGDFWQMIFQRKVKVIVMLTELKHGDQEICAQYWGEGKQTYGDIEVDLKDTDKSSTYTLRVFELRHSKRKDSRTVYQYQYTNWSVEQLPAEPKELISMIQVVKQKLPQKNSSEGNKHHKSTPLLIHCRDGSQQTGIFCALLNLLESAETEEVVDIFQVVKALRKARPGMVSTFEQYQFLYDVIASTYPAQNGQVKKNNHQEDKIEFDNEVDKVKQDANCVNPLGAPEKLPEAKEQAEGSEPTSGTEGPEHSVNGPASPALNQGS,2.853871964321762
+COc1ccc2c(c1)[nH]c1c2[nH]cc2nc3ccccc3c12,MDNGMFSGFIMIKNLLLFCISMNLSSHFGFSQMPTSSVKDETNDNITIFTRILDGLLDGYDNRLRPGLGERITQVRTDIYVTSFGPVSDTEMEYTIDVFFRQSWKDERLRFKGPMQRLPLNNLLASKIWTPDTFFHNGKKSIAHNMTTPNKLLRLEDDGTLLYTMRLTISAECPMQLEDFPMDAHACPLKFGSYAYPNSEVVYVWTNGSTKSVVVAEDGSRLNQYHLMGQTVGTENISTSTGEYTIMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGWAWDGKKALEAAKIKKKREVILNKSTNAFTTGKMSHPPNIPKEQTPAGTSNTTSVSVKPSEEKTSESKKTYNSISKIDKMSRIVFPVLFGTFNLVYWATYLNREPVIKGAASPK,6.647817481888637
+COc1ccc(\C=C\c2ccnc3nc([nH]c(=O)c23)N2CCCCC2)cc1,MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD,5.519993057042849
+CC(CC1(NC(=O)NC1=O)c1ccccn1)C(=O)N1CCN([C@@H](C)C1)c1ccc(F)c(F)c1,MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDLQTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVVGEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQSPKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGNSRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINATCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSCKVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLSINTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMDSASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKDPFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC,5.3979400086720375
+Cc1c(O)c(ccc1OCCCCOc1ccc(C(O)=O)c(Cl)c1)C(=O)CC1CCCC1,MGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSLIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFIFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVVAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAARASSSLGQGSGSQFVPTVCNGREVVDSTTSSL,6.292429823902063
+C(c1ccccc1)n1c(nc2ccccc12)-c1ccccc1,MTADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKNGGCCGGNGNNPNCCMNQKKDHTVTLSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRGTRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRREDDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFWNEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLGKDSKDKCGKLDPTYTSATLLFQKDPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGTEMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTGAPGNCKPWSLRV,5.013228265733755
+CCC[C@H](N)c1cccc(n1)-c1cc(OCCCOC)c2cnn(-c3cccc(CO)n3)c2c1,MNKPITPSTYVRCLNVGLIRKLSDFIDPQEGWKKLAVAIKKPSGDDRYNQFHIRRFEALLQTGKSPTSELLFDWGTTNCTVGDLVDLLIQNEFFAPASLLLPDAVPKTANTLPSKEAITVQQKQMPFCDKDRTLMTPVQNLEQSYMPPDSSSPENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS,7.0
+CCOc1ccccc1N1CCNCC1,MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPDSPAKPEKNGHAKIVNPRIAKFFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFMKILHC,6.84163750790475
+CCCc1c(C)c2cc3c(C)coc3cc2oc1=O,MATANGAVENGQPDRKPPALPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLGDKNP,5.958607314841775
+CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(cc(c4)C(=O)NCCN4CCOCC4)C#C)n3)c(Cl)c2Cl)n(n1)-c1ccc(C)cc1,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,7.568636235841012
+COc1cc(ccc1Nc1nc2NCC(C)c2c(Nc2ccccc2S(=O)(=O)NC2CCCC2)n1)N1CCOCC1,MSGVSEPLSRVKLGTLRRPEGPAEPMVVVPVDVEKEDVRILKVCFYSNSFNPGKNFKLVKCTVQTEIREIITSILLSGRIGPNIRLAECYGLRLKHMKSDEIHWLHPQMTVGEVQDKYECLHVEAEWRYDLQIRYLPEDFMESLKEDRTTLLYFYQQLRNDYMQRYASKVSEGMALQLGCLELRRFFKDMPHNALDKKSNFELLEKEVGLDLFFPKQMQENLKPKQFRKMIQQTFQQYASLREEECVMKFFNTLAGFANIDQETYRCELIQGWNITVDLVIGPKGIRQLTSQDAKPTCLAEFKQIRSIRCLPLEEGQAVLQLGIEGAPQALSIKTSSLAEAENMADLIDGYCRLQGEHQGSLIIHPRKDGEKRNSLPQIPMLNLEARRSHLSESCSIESDIYAEIPDETLRRPGGPQYGIAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNKEKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFGLSRYIEDEDYYKASVTRLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIAMEQERNARYRTPKILEPTAFQEPPPKPSRPKYRPPPQTNLLAPKLQFQVPEGLCASSPTLTSPMEYPSPVNSLHTPPLHRHNVFKRHSMREEDFIQPSSREEAQQLWEAEKVKMRQILDKQQKQMVEDYQWLRQEEKSLDPMVYMNDKSPLTPEKEVGYLEFTGPPQKPPRLGAQSIQPTANLDRTDDLVYLNVMELVRAVLELKNELCQLPPEGYVVVVKNVGLTLRKLIGSVDDLLPSLPSSSRTEIEGTQKLLNKDLAELINKMRLAQQNAVTSLSEECKRQMLTASHTLAVDAKNLLDAVDQAKVLANLAHPPAE,7.301029995663981
+CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3F)ncnc12,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,6.598599459218455
+Cc1nn(Cc2ccc(NC(=O)C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)cc2)c(C)c1CC(O)=O,MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLRTVLESVLVDDSELGGAGSSRRRRTSSTARSASPLALCSRPEEPRGPARLLGWLLGSCAASPQTGPLNRALSSTSS,8.397940008672037
+CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)o1,MSSKCDVVVVGGGISGMAAAKLLHDSGLNVIVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNHILRLSKELGLETYKVNEVERLIHHTKGKSYPFRGSFPSVWNPITYLDHNNLWRTMDDMGREIPSDAPWKAPLAEQWDLMTMKELLDKICWTESSKQLAILFVNLCVTAEIHEVSALWFLWYVKQCGGTTRIFSTSNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIHIDQTGENVLVETLNHELYEAKYVISAVPPVLGMKIHFNPPLPMMRNQLITRVPLGSVIKSIVYYKEPFWRNMDYCGSMIIEGEEAPVAYALDDTKPDGSYPAIIGFILAHKARKLARLTKEERLKKLCDLYAKVLGSQEALHPVHYEEKNWCEEQYSGGCYTSYFPPGIMTQYGRVLRQPVGRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWLPEPESVDVPAKPITTTFLQRHLPSVPGLLKLIGLTTIFSATALGFLAHKRGLLVRI,6.2549252084179425
+Fc1cc(ccc1Cl)-c1c(nc2cccnn12)C(=O)N1CCC1,MMHVNNFPFRRHSWICFDVDNGTSAGRSPLDPMTSPGSGLILQANFVHSQRRESFLYRSDSDYDLSPKSMSRNSSIASDIHGDDLIVTPFAQVLASLRTVRNNFAALTNLQDRAPSKRSPMCNQPSINKATITEEAYQKLASETLEELDWCLDQLETLQTRHSVSEMASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRPMSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPLDEQVEEEAVGEEEESQPEACVIDDRSPDT,7.761953896871204
+CC(C)c1ccc(OC2CN(Cc3nn4c(ncc4c(=O)[nH]3)C3CCOCC3)C2)cc1,MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA,6.872895201635192
+COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N,MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKILHGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV,5.468521082957745
+O[C@H]1CCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2cnc3[nH]ncc3c2)C1=O,MRTLNTSAMDGTGLVVERDFSVRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPFGSFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFRYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTSPSDGNATSLAETIDNCDSSLSRTYAISSSVISFYIPVAIMIVTYTRIYRIAQKQIRRIAALERAAVHAKNCQTTTGNGKPVECSQPESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFILNCILPFCGSGETQPFCIDSNTFDVFVWFGWANSSLNPIIYAFNADFRKAFSTLLGCYRLCPATNNAIETVSINNNGAAMFSSHHEPRGSISKECNLVYLIPHAVGSSEDLKKEEAAGIARPLEKLSPALSVILDYDTDVSLEKIQPITQNGQHPT,5.817585347565446
+CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,5.634699251362012
+N#Cc1cc(ccc1OCC1CC1)-c1ccnc2[nH]c(nc12)-c1ccc(cc1)N1CCOCC1,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,6.0
+O=C(CC1CC1)N1CCC(CC1)Oc1ccc(NC(=O)N2Cc3ccncc3C2)cc1,MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH,7.71669877129645
+O=C(Nc1nc(nc2cn(nc12)-c1ccccc1)-c1ccccc1)c1cccs1,MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE,8.229147988357855
+CC(C)(C)CC(=O)Nc1sc2CCCCc2c1C(=O)N1CCC(F)(F)CC1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,8.327902142064282
+COc1c(Nc2cc(NC(=O)C3CC3)nc3[nH]c(CO)nc23)cccc1-c1ncn(C)n1,PGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASD,8.259637310505756
+Brc1cccc(NC(=O)CCN2CCCC2)c1,MRALLLLGFLLVSLESTLSIPPWEAPKEHKYKAEEHTVVLTVTGEPCHFPFQYHRQLYHKCTHKGRPGPQPWCATTPNFDQDQRWGYCLEPKKVKDHCSKHSPCQKGGTCVNMPSGPHCLCPQHLTGNHCQKEKCFEPQLLRFFHKNEIWYRTEQAAVARCQCKGPDAHCQRLASQACRTNPCLHGGRCLEVEGHRLCHCPVGYTGAFCDVDTKASCYDGRGLSYRGLARTTLSGAPCQPWASEATYRNVTAEQARNWGLGGHAFCRNPDNDIRPWCFVLNRDRLSWEYCDLAQCQTPTQAAPPTPVSPRLHVPLMPAQPAPPKPQPTTRTPPQSQTPGALPAKREQPPSLTRNGPLSCGQRLRKSLSSMTRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDRPAPEDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRLQEDADGSCALLSPYVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYASFLQEAQVPFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPLVCEDQAAERRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTVS,4.301029995663981
+CNC(=O)c1ccc(cc1F)-c1ccc2nnc(n2n1)C(F)(F)c1cc2cn(C)nc2cc1F,GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG,7.585026652029182
+CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1ccc(cn1)C(F)(F)F,MAVMKNYLLPILVLFLAYYYYSTNEEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVVSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTSLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKMTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMKEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKIMEFFSLRYYNKDMFVSN,6.026872146400302
+Cc1ccncc1-c1cccc2n(CC(F)(F)F)cnc12,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,7.698970004336019
+CC(C)c1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1,MSRAAARFKIPMPETKADFAFPSLRAFSIVVALDMQHGIGDGESIPWRVPEDMTFFKNQTTLLRNKKPPTEKKRNAVVMGRKTWESVPVKFRPLKGRLNIVLSSKATVEELLAPLPEGQRAAAAQDVVVVNGGLAEALRLLARPLYCSSIETAYCVGGAQVYADAMLSPCIEKLQEVYLTRIYATAPACTRFFPFPPENAATAWDLASSQGRRKSEAEGLEFEICKYVPRNHEERQYLELIDRIMKTGIVKEDRTGVGTISLFGAQMRFSLRDNRLPLLTTKRVFWRGVCEELLWFLRGETSAQLLADKDIHIWDGNGSREFLDSRGLTENKEMDLGPVYGFQWRHFGADYKGFEANYDGEGVDQIKLIVETIKTNPNDRRLLVTAWNPCALQKMALPPCHLLAQFYVNTDTSELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTLGDAHVYRNHVDALKAQLERVPHAFPTLIFKEERQYLEDYELTDMEVIDYVPHPAIKMEMAV,6.7599502278873524
+COc1ccc(NC(=O)Cn2nnc(n2)-c2ccccc2NC(=O)c2cc(OC)cc(OC)c2)cc1,MEYHMEYSPNEVIKQEREVFVGKEKSGSKFKRKRSIFIVLTVSICFMFALMLFYFTRNENNKTLFTNSLSNNINDDYIINSLLKSESGKKFIVSKLEELISSYDKEKKMRTTGAEENNMNMNGIDDKDNKSVSFVNKKNGNLKVNNNNQVSYSNLFDTKFLMDNLETVNLFYIFLKENNKKYETSEEMQKRFIIFSENYRKIELHNKKTNSLYKRGMNKFGDLSPEEFRSKYLNLKTHGPFKTLSPPVSYEANYEDVIKKYKPADAKLDRIAYDWRLHGGVTPVKDQALCGSCWAFSSVGSVESQYAIRKKALFLFSEQELVDCSVKNNGCYGGYITNAFDDMIDLGGLCSQDDYPYVSNLPETCNLKRCNERYTIKSYVSIPDDKFKEALRYLGPISISIAASDDFAFYRGGFYDGECGAAPNHAVILVGYGMKDIYNEDTGRMEKFYYYIIKNSWGSDWGEGGYINLETDENGYKKTCSIGTEAYVPLLE,5.175874166083451
+C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1,MDMLHPSSVSTTSEPENASSAWPPDATLGNVSAGPSPAGLAVSGVLIPLVYLVVCVVGLLGNSLVIYVVLRHTASPSVTNVYILNLALADELFMLGLPFLAAQNALSYWPFGSLMCRLVMAVDGINQFTSIFCLTVMSVDRYLAVVHPTRSARWRTAPVARTVSAAVWVASAVVVLPVVVFSGVPRGMSTCHMQWPEPAAAWRAGFIIYTAALGFFGPLLVICLCYLLIVVKVRSAGRRVWAPSCQRRRRSERRVTRMVVAVVALFVLCWMPFYVLNIVNVVCPLPEEPAFFGLYFLVVALPYANSCANPILYGFLSYRFKQGFRRVLLRPSRRVRSQEPTVGPPEKTEEEDEEEEDGEESREGGKGKEMNGRVSQITQPGTSGQERPPSRVASKEQQLLPQEASTGEKSSTMRISYL,7.97469413473523
+Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c3CCCc3c(=O)oc12,MSPNFKLQCHFILIFLTALRGESRYLELREAADYDPFLLFSANLKRELAGEQPYRRALRCLDMLSLQGQFTFTADRPQLHCAAFFISEPEEFITIHYDQVSIDCQGGDFLKVFDGWILKGEKFPSSQDHPLPSAERYIDFCESGLSRRSIRSSQNVAMIFFRVHEPGNGFTLTIKTDPNLFPCNVISQTPNGKFTLVVPHQHRNCSFSIIYPVVIKISDLTLGHVNGLQLKKSSAGCEGIGDFVELLGGTGLDPSKMTPLADLCYPFHGPAQMKVGCDNTVVRMVSSGKHVNRVTFEYRQLEPYELENPNGNSIGEFCLSGL,4.275724130399211
+Clc1ccccc1-n1[nH]c2c(c3ccccc3[nH]c2=O)c1=O,MSTMHLLTFALLFSCSFARAACDPKIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLNATSVTHKPNAIQMALSVCEDLISSQVYAILVSHPPTPNDHFTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYNWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEARELEARVIILSASEDDAATVYRAAAMLNMTGSGYVWLVGEREISGNALRYAPDGIIGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFANYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGETEKPRGYQMSTRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFSPFGRFKVNSEEEEEDALTLSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLAAFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKRHKDARRKQMQLAFAAVNVWRKNLQDRKSGRAEPDPKKKATFRAITSTLASSFKRRRSSKDTSTGGGRGALQNQKDTVLPRRAIEREEGQLQLCSRHRES,6.212539525481585
+O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1ccc(cc1)-n1ccccc1=O,MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK,7.366531544420414
+CC(C)CCNCCN1CN(c2ccccc2)C2(CCN(CC2)C2CCC(C)(C)c3ccccc23)C1=O,MEPLFPAPFWEVIYGSHLQGNLSLLSPNHSLLPPHLLLNASHGAFLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRKFCCASALRRDVQVSDRVRSIAKDVALACKTSETVPRPA,9.397940008672037
+CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,MPRAPAPLYACLLGLCALLPRLAGLNICTSGSATSCEECLLIHPKCAWCSKEDFGSPRSITSRCDLRANLVKNGCGGEIESPASSFHVLRSLPLSSKGSGSAGWDVIQMTPQEIAVNLRPGDKTTFQLQVRQVEDYPVDLYYLMDLSLSMKDDLDNIRSLGTKLAEEMRKLTSNFRLGFGSFVDKDISPFSYTAPRYQTNPCIGYKLFPNCVPSFGFRHLLPLTDRVDSFNEEVRKQRVSRNRDAPEGGFDAVLQAAVCKEKIGWRKDALHLLVFTTDDVPHIALDGKLGGLVQPHDGQCHLNEANEYTASNQMDYPSLALLGEKLAENNINLIFAVTKNHYMLYKNFTALIPGTTVEILDGDSKNIIQLIINAYNSIRSKVELSVWDQPEDLNLFFTATCQDGVSYPGQRKCEGLKIGDTASFEVSLEARSCPSRHTEHVFALRPVGFRDSLEVGVTYNCTCGCSVGLEPNSARCNGSGTYVCGLCECSPGYLGTRCECQDGENQSVYQNLCREAEGKPLCSGRGDCSCNQCSCFESEFGKIYGPFCECDNFSCARNKGVLCSGHGECHCGECKCHAGYIGDNCNCSTDISTCRGRDGQICSERGHCLCGQCQCTEPGAFGEMCEKCPTCPDACSTKRDCVECLLLHSGKPDNQTCHSLCRDEVITWVDTIVKDDQEAVLCFYKTAKDCVMMFTYVELPSGKSNLTVLREPECGNTPNAMTILLAVVGSILLVGLALLAIWKLLVTIHDRREFAKFQSERSRARYEMASNPLYRKPISTHTVDFTFNKFNKSYNGTVD,9.958607314841775
+FC(F)(F)c1ccc2[nH]c(NC(=O)c3ccc4cc5C(=O)NCCCn5c4c3)nc2c1,MDLSMKKFAVRRFFSVYLRRKSRSKSSSLSRLEEEGVVKEIDISHHVKEGFEKADPSQFELLKVLGQGSYGKVFLVRKVKGSDAGQLYAMKVLKKATLKVRDRVRSKMERDILAEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKITDFGLSKEAIDHDKRAYSFCGTIEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGSLPFQGKDRKETMALILKAKLGMPQFLSGEAQSLLRALFKRNPCNRLGAGIDGVEEIKRHPFFVTIDWNTLYRKEIKPPFKPAVGRPEDTFHFDPEFTARTPTDSPGVPPSANAHHLFRGFSFVASSLIQEPSQQDLHKVPVHPIVQQLHGNNIHFTDGYEIKEDIGVGSYSVCKRCVHKATDTEYAVKIIDKSKRDPSEEIEILLRYGQHPNIITLKDVYDDGKFVYLVMELMRGGELLDRILRQRYFSEREASDVLCTITKTMDYLHSQGVVHRDLKPSNILYRDESGSPESIRVCDFGFAKQLRAGNGLLMTPCYTANFVAPEVLKRQGYDAACDIWSLGILLYTMLAGFTPFANGPDDTPEEILARIGSGKYALSGGNWDSISDAAKDVVSKMLHVDPHQRLTAMQVLKHPWVVNREYLSPNQLSRQDVHLVKGAMAATYFALNRTPQAPRLEPVLSSNLAQRRGMKRLTSTRL,7.619788758288394
+C[C@H](NC(C)=O)c1ccc(cc1)C1CN(C1)c1nc(ncc1F)N(C)CC(F)F,MVLLLCLSCLIFSCLTFSWLKIWGKMTDSKPITKSKSEANLIPSQEPFPASDNSGETPQRNGEGHTLPKTPSQAEPASHKGPKDAGRRRNSLPPSHQKPPRNPLSSSDAAPSPELQANGTGTQGLEATDTNGLSSSARPQGQQAGSPSKEDKKQANIKRQLMTNFILGSFDDYSSDEDSVAGSSRESTRKGSRASLGALSLEAYLTTGEAETRVPTMRPSMSGLHLVKRGREHKKLDLHRDFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNERAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIVDIAKRIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKIASTVVAQTLQVPTLPWSGSGLTVEWTEDDLQQGKRISVPEDVYDKGCVKDVDEGLEAAERIGFPLMIKASEGGGGKGIRKAESAEDFPILFRQVQSEIPGSPIFLMKLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAPLAIFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNLPAAQLQIAMGVPLHRLKDIRLLYGESPWGVTPISFETPSNPPLARGHVIAARITSENPDEGFKPSSGTVQELNFRSSKNVWGYFSVAATGGLHEFADSQFGHCFSWGENREEAISNMVVALKELSIRGDFRTTVEYLINLLETESFQNNDIDTGWLDYLIAEKVQAEKPDIMLGVVCGALNVADAMFRTCMTDFLHSLERGQVLPADSLLNLVDVELIYGGVKYILKVARQSLTMFVLIMNGCHIEIDAHRLNDGGLLLSYNGNSYTTYMKEEVDSYRITIGNKTCVFEKENDPTVLRSPSAGKLTQYTVEDGGHVEAGSSYAEMEVMKMIMTLNVQERGRVKYIKRPGAVLEAGCVVARLELDDPSKVHPAEPFTGELPAQQTLPILGEKLHQVFHSVLENLTNVMSGFCLPEPVFSIKLKEWVQKLMMTLRHPSLPLLELQEIMTSVAGRIPAPVEKSVRRVMAQYASNITSVLCQFPSQQIATILDCHAATLQRKADREVFFINTQSIVQLVQRYRSGIRGYMKTVVLDLLRRYLRVEHHFQQAHYDKCVINLREQFKPDMSQVLDCIFSHAQVAKKNQLVIMLIDELCGPDPSLSDELISILNELTQLSKSEHCKVALRARQILIASHLPSYELRHNQVESIFLSAIDMYGHQFCPENLKKLILSETTIFDVLPTFFYHANKVVCMASLEVYVRRGYIAYELNSLQHRQLPDGTCVVEFQFMLPSSHPNRMTVPISITNPDLLRHSTELFMDSGFSPLCQRMGAMVAFRRFEDFTRNFDEVISCFANVPKDTPLFSEARTSLYSEDDCKSLREEPIHILNVSIQCADHLEDEALVPILRTFVQSKKNILVDYGLRRITFLIAQEKEFPKFFTFRARDEFAEDRIYRHLEPALAFQLELNRMRNFDLTAVPCANHKMHLYLGAAKVKEGVEVTDHRFFIRAIIRHSDLITKEASFEYLQNEGERLLLEAMDELEVAFNNTSVRTDCNHIFLNFVPTVIMDPFKIEESVRYMVMRYGSRLWKLRVLQAEVKINIRQTTTGSAVPIRLFITNESGYYLDISLYKEVTDSRSGNIMFHSFGNKQGPQHGMLINTPYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILTYTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAVKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQAGDGPRSTIRENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQVVHLLSTMDSPAST,5.739928612014925
+COC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O,MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP,4.795880017344075
+COc1cc2CCN(Cc2cc1OC)c1ncnn2c(C)nc([C@H]3CCCO3)c12,MEDGPSNNASCFRRLTECFLSPSLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKAEDEPSPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNHLLLYELSSIIRIATKADGFALYFLGECNNSLCVFTPPGMKEGQPRLIPAGPITQGTTISAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMHFNLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIRGEETAMWISGPATSKSTSEKPTRKVDD,7.429457060118103
+CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(OS(F)(=O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O,MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDTVRCFSCHAAVDRWQYGDSAVGRHRKVSPNCRFINGFYLENSATQSTNSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRSESDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQEEKLCKICMDRNIAIVFVPCGHLVTCKQCAEAVDKCPMCYTVITFKQKIFMS,7.318758762624412
+CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,9.221848749616356
+CCn1c(nc2c(nc(CN)cc12)C#CC(C)(C)O)-c1nonc1N,MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPMDYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE,7.200659450546418
+COc1ccc(NC(=O)\C=C\c2ccc(O)cc2)cc1,MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC,8.387216143280265
+O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1,MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV,8.769551078621726
+CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4c(F)c3F)c2)=C(C1)c1ccc(Cl)cc1,MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDVGAAPPGAAPAPGIFSSQPGHTPHPAASRDPVARTSPLQTPAAPGAAAGPALSPVPPVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGPSMRPLFDFSWLSLKTLLSLALVGACITLGAYLGHK,11.0
+Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3nc(CC(F)(F)F)cn3C2)c1F,MEKKCTLNFLVLLPFFMILVTAELEESPEDSIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVNTHEKVKTALNLFYLTIIGHGLSIASLLISLGIFFYFKSLSCQRITLHKNLFFSFVCNSVVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLIPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLIPWRPEGKIAEEVYDYIMHILMHFQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNSFSNSEALRSASYTVSTISDGPGYSHDCPSEHLNGKSIHDIENVLLKPENLYN,7.481486060122112
+CCCN(CCCCNC(=O)c1cc2ccccc2s1)[C@@H]1CCC(=CC1)C#C,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,9.619788758288394
+CN1C[C@@H](COc2ccc(C(=O)n3c(C)c(CC(O)=O)c4ccccc34)c(C)c2)Oc2ccccc12,MADSCRNLTYVRGSVGPATSTLMFVAGVVGNGLALGILSARRPARPSAFAVLVTGLAATDLLGTSFLSPAVFVAYARNSSLLGLARGGPALCDAFAFAMTFFGLASMLILFAMAVERCLALSHPYLYAQLDGPRCARLALPAIYAFCVLFCALPLLGLGQHQQYCPGSWCFLRMRWAQPGGAAFSLAYAGLVALLVAAIFLCNGSVTLSLCRMYRQQKRHQGSLGPRPRTGEDEVDHLILLALMTVVMAVCSLPLTIRCFTQAVAPDSSSEMGDLLAFRFYAFNPILDPWVFILFRKAVFQRLKLWVCCLCLGPAHGDSQTPLSQLASGRRDPRAPSAPVGKEGSCVPLSAWGEGQVEPLPPTQQSSGSAVGTSSKAEASVACSLC,6.886056647693163
+CC(C)c1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1,MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK,8.769551078621726
+CCCCOc1nc(N)c2nc(O)n(Cc3ccc4N(C)c5ccc(CNC6COC6)cc5Sc4c3)c2n1,MNSFSTSAFGPVAFSLGLLLVLPAAFPAPVPPGEDSKDVAAPHRQPLTSSERIDKQIRYILDGISALRKETCNKSNMCESSKEALAENNLNLPKMAEKDGCFQSGFNEETCLVKIITGLLEFEVYLEYLQNRFESSEEQARAVQMSTKVLIQFLQKKAKNLDAITTPDPTTNASLLTKLQAQNQWLQDMTTHLILRSFKEFLQSSLRALRQM,7.401209493236885
+CN(c1ncccc1CNc1nc(Nc2cccc(c2)C(=O)N2CCC(F)(F)C2)ncc1C(F)(F)F)S(C)(=O)=O,PSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEE,8.226945306635738
+CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(=O)(=O)N(C)C,MSEREVSTAPAGTDMPAAKKQKLSSDENSNPDLSGDENDDAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR,7.698970004336019
+NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(Nc2ncnc3cc(Cl)cnc23)ccc1F,MQPSSLLPLALCLLAAPASALVRIPLHKFTSIRRTMSEVGGSVEDLIAKGPVSKYSQAVPAVTEGPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSASSASALGGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGRYYTVFDRDNNRVGFAEAARL,4.26440110030182
+CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)C=C(c1ccccc31)c1ccccc1)C(=O)C2,MLLVSTVSAVPGLFSPPSSPSNSSQEELLDDRDPLLVRAELALLSTIFVAVALSNGLVLGALIRRGRRGRWAPMHVFISHLCLADLAVALFQVLPQLAWDATDRFHGPDALCRAVKYLQMVGMYASSYMILAMTLDRHRAICRPMLAYRHGGGARWNRPVLVAWAFSLLLSLPQLFIFAQRDVGNGSGVFDCWARFAEPWGLRAYVTWIALMVFVAPALGIAACQVLIFREIHASLVPGPSERAGRRRRGRRTGSPSEGAHVSAAMAKTVRMTLVIVIVYVLCWAPFFLVQLWAAWDPEAPLERPPFVLLMLLASLNSCTNPWIYASFSSSVSSELRSLLCCAQRHTTHSLGPQDESCATASSSLMKDTPS,4.0
+CSC(=S)N1CC2(CCCCC2)CS\C1=N/c1cccc2nsnc12,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,8.886056647693163
+CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12,MAPNTSTMDEAGLPAERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPLGPFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFQYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTWPLDGNFTSLEDTEDDNCDTRLSRTYAISSSLISFYIPVAIMIVTYTSIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPVECAQSESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFISNCMVPFCGSEETQPFCIDSITFDVFVWFGWANSSLNPIIYAFNADFQKAFSTLLGCYRLCPTTNNAIETVSINNNGAVVFSSHHEPRGSISKDCNLVYLIPHAVGSSEDLKKEEAGGIAKPLEKLSPALSVILDYDTDVSLEKIQPVTHSGQHST,3.4999996786570646
+Cc1c(oc2ccc(F)cc2c1=O)-c1nn(C)c(=O)c2ccccc12,MDAKARNCLLQHREALEKDIKTSYIMDHMISDGFLTISEEEKVRNEPTQQQRAAMLIKMILKKDNDSYVSFYNALLHEGYKDLAALLHDGIPVVSSSSGKDSVSGITSYVRTVLCEGGVPQRPVVFVTRKKLVNAIQQKLSKLKGEPGWVTIHGMAGCGKSVLAAEAVRDHSLLEGCFPGGVHWVSVGKQDKSGLLMKLQNLCTRLDQDESFSQRLPLNIEEAKDRLRILMLRKHPRSLLILDDVWDSWVLKAFDSQCQILLTTRDKSVTDSVMGPKYVVPVESSLGKEKGLEILSLFVNMKKADLPEQAHSIIKECKGSPLVVSLIGALLRDFPNRWEYYLKQLQNKQFKRIRKSSSYDYEALDEAMSISVEMLREDIKDYYTDLSILQKDVKVPTKVLCILWDMETEEVEDILQEFVNKSLLFCDRNGKSFRYYLHDLQVDFLTEKNCSQLQDLHKKIITQFQRYHQPHTLSPDQEDCMYWYNFLAYHMASAKMHKELCALMFSLDWIKAKTELVGPAHLIHEFVEYRHILDEKDCAVSENFQEFLSLNGHLLGRQPFPNIVQLGLCEPETSEVYQQAKLQAKQEVDNGMLYLEWINKKNITNLSRLVVRPHTDAVYHACFSEDGQRIASCGADKTLQVFKAETGEKLLEIKAHEDEVLCCAFSTDDRFIATCSVDKKVKIWNSMTGELVHTYDEHSEQVNCCHFTNSSHHLLLATGSSDCFLKLWDLNQKECRNTMFGHTNSVNHCRFSPDDKLLASCSADGTLKLWDATSANERKSINVKQFFLNLEDPQEDMEVIVKCCSWSADGARIMVAAKNKIFLFDIHTSGLLGEIHTGHHSTIQYCDFSPQNHLAVVALSQYCVELWNTDSRSKVADCRGHLSWVHGVMFSPDGSSFLTSSDDQTIRLWETKKVCKNSAVMLKQEVDVVFQENEVMVLAVDHIRRLQLINGRTGQIDYLTEAQVSCCCLSPHLQYIAFGDENGAIEILELVNNRIFQSRFQHKKTVWHIQFTADEKTLISSSDDAEIQVWNWQLDKCIFLRGHQETVKDFRLLKNSRLLSWSFDGTVKVWNIITGNKEKDFVCHQGTVLSCDISHDATKFSSTSADKTAKIWSFDLLLPLHELRGHNGCVRCSAFSVDSTLLATGDDNGEIRIWNVSNGELLHLCAPLSEEGAATHGGWVTDLCFSPDGKMLISAGGYIKWWNVVTGESSQTFYTNGTNLKKIHVSPDFKTYVTVDNLGILYILQTLE,4.0
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C,MPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPCADNAVLSSGLTAAR,5.0
+C(Cc1ccccc1)N1C2CCC1c1c(C2)n(Cc2ccccc2)c2ccccc12,MQWAVGRRWAWAALLLAVAAVLTQVVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSRGHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALADTVFSTQDFLTLFYTLRSYARGLRLELTTYLFGQDP,6.31695296176115
+OC(=O)C1CN(C1)[C@H]1CCc2cccc(OCCc3cccc4ccccc34)c2C1,MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS,5.0
+Clc1cc(Cl)cc(c1)-n1ncc(NCCN2CCOCC2)c(Cl)c1=O,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,5.0
+[I-].CC[N+](CC)(CC)CCCCOc1ccc(\C=C\c2ccccc2)cc1,MELGGPGAPRLLPPLLLLLGTGLLRASSHVETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKRPSVVKDNCRRLIESMHKMASAPRFWPEPEGEPPATSGTQSLHPPSPSFCVPLDVPAEPGPSCKSPSDQLPPQQPLEAEKASPHPSPGPCRPPHGTQAPGLAKARSLSVQHMSSPGEAVEGGVRCRSRSIQYCVPRDDAAPEADGQAAGALASRNTHSAELPPPDQPSPCKCTCKKEPSSVSPSATVKTRSTKAPPPHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAGMI,5.522878745280337
+Brc1cccc(c1)-c1cnnc(NCc2ccccc2)c1,MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDYTLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRLSLSFRLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFGRGPQRQKKLAEKTAKAKNDRSKSESNRVDAHGNILLTSLEVHNEMNEVSGGIGDTRNSAISFDNSGIQYRKQSMPREGHGRFLGDRSLPHKKTHLRRRSSQLKIKIPDLTDVNAIDRWSRIVFPFTFSLFNLVYWLYYVN,7.721246399047171
+CNC(=O)[C@@H](NC(=O)c1cccc(n1)-c1cccc(F)c1)C(C)(C)C,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,7.892790030352131
+Fc1ccc2OCCc2c1CNc1ncc(Br)c2c(ncn12)C#N,MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,7.061480274823508
+C1CNC(C1)c1cccnc1,MGNIHFVYLLISCLYYSGCSGVNEEERLINDLLIVNKYNKHVRPVKHNNEVVNIALSLTLSNLISLKETDETLTSNVWMDHAWYDHRLTWNASEYSDISILRLPPELVWIPDIVLQNNNDGQYHVAYFCNVLVRPNGYVTWLPPAIFRSSCPINVLYFPFDWQNCSLKFTALNYDANEITMDLMTDTIDGKDYPIEWIIIDPEAFTENGEWEIIHKPAKKNIYPDKFPNGTNYQDVTFYLIIRRKPLFYVINFITPCVLISFLASLAFYLPAESGEKMSTAISVLLAQAVFLLLTSQRLPETALAVPLIGKYLMFIMSLVTGVIVNCGIVLNFHFRTPSTHVLSTRVKQIFLEKLPRILHMSRADESEQPDWQNDLKLRRSSSVGYISKAQEYFNIKSRSELMFEKQSERHGLVPRVTPRIGFGNNNENIAASDQLHDEIKSGIDSTNYIVKQIKEKNAYDEEVGNWNLVGQTIDRLSMFIITPVMVLGTIFIFVMGNFNHPPAKPFEGDPFDYSSDHPRCA,7.0
+CC(C)Oc1cc2CN(C(C)C)S(=O)(=O)c2cc1C(=O)Nc1cccc(n1)-c1nnnn1[C@H](C)CO,MSTEADEGITFSVPPFAPSGFCTIPEGGICRRGGAAAVGEGEEHQLPPPPPGSFWNVESAAAPGIGCPAATSSSSATRGRGSSVGGGSRRTTVAYVINEASQGQLVVAESEALQSLREACETVGATLETLHFGKLDFGETTVLDRFYNADIAVVEMSDAFRQPSLFYHLGVRESFSMANNIILYCDTNSDSLQSLKEIICQKNTMCTGNYTFVPYMITPHNKVYCCDSSFMKGLTELMQPNFELLLGPICLPLVDRFIQLLKVAQASSSQYFRESILNDIRKARNLYTGKELAAELARIRQRVDNIEVLTADIVINLLLSYRDIQDYDSIVKLVETLEKLPTFDLASHHHVKFHYAFALNRRNLPGDRAKALDIMIPMVQSEGQVASDMYCLVGRIYKDMFLDSNFTDTESRDHGASWFKKAFESEPTLQSGINYAVLLLAAGHQFESSFELRKVGVKLSSLLGKKGNLEKLQSYWEVGFFLGASVLANDHMRVIQASEKLFKLKTPAWYLKSIVETILIYKHFVKLTTEQPVAKQELVDFWMDFLVEATKTDVTVVRFPVLILEPTKIYQPSYLSINNEVEEKTISIWHVLPDDKKGIHEWNFSASSVRGVSISKFEERCCFLYVLHNSDDFQIYFCTELHCKKFFEMVNTITEEKGRSTEEGDCESDLLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAGINPCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKVSSKKKKTQPKLSALSAGSNEYLRSISLPVPVLVEDTSSSSEYGSVSPDTELKVDPFSFKTRAKSCGERDVKGIRTLFLGIPDENFEDHSAPPSPEEKDSGFFMLRKDSERRATLHRILTEDQDKIVRNLMESLAQGAEEPKLKWEHITTLIASLREFVRSTDRKIIATTLSKLKLELDFDSHGISQVQVVLFGFQDAVNKVLRNHNIKPHWMFALDSIIRKAVQTAITILVPELRPHFSLASESDTADQEDLDVEDDHEEQPSNQTVRRPQAVIEDAVATSGVSTLSSTVSHDSQSAHRSLNVQLGRMKIETNRLLEELVRKEKELQALLHRAIEEKDQEIKHLKLKSQPIEIPELPVFHLNSSGTNTEDSELTDWLRVNGADEDTISRFLAEDYTLLDVLYYVTRDDLKCLRLRGGMLCTLWKAIIDFRNKQT,7.259637310505756
+CC(C)(C)OC(=O)N1CCC(F)(CC1)C(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,5.825068406471558
+C[C@H](Nc1cc(C)cn2c1nc(cc2=O)N1CCOCC1)c1ccccc1,MCFSFIMPPAMADILDIWAVDSQIASDGSIPVDFLLPTGIYIQLEVPREATISYIKQMLWKQVHNYPMFNLLMDIDSYMFACVNQTAVYEELEDETRRLCDVRPFLPVLKLVTRSCDPGEKLDSKIGVLIGKGLHEFDSLKDPEVNEFRRKMRKFSEEKILSLVGLSWMDWLKQTYPPEHEPSIPENLEDKLYGGKLIVAVHFENCQDVFSFQVSPNMNPIKVNELAIQKRLTIHGKEDEVSPYDYVLQVSGRVEYVFGDHPLIQFQYIRNCVMNRALPHFILVECCKIKKMYEQEMIAIEAAINRNSSNLPLPLPPKKTRIISHVWENNNPFQIVLVKGNKLNTEETVKVHVRAGLFHGTELLCKTIVSSEVSGKNDHIWNEPLEFDINICDLPRMARLCFAVYAVLDKVKTKKSTKTINPSKYQTIRKAGKVHYPVAWVNTMVFDFKGQLRTGDIILHSWSSFPDELEEMLNPMGTVQTNPYTENATALHVKFPENKKQPYYYPPFDKIIEKAAEIASSDSANVSSRGGKKFLPVLKEILDRDPLSQLCENEMDLIWTLRQDCREIFPQSLPKLLLSIKWNKLEDVAQLQALLQIWPKLPPREALELLDFNYPDQYVREYAVGCLRQMSDEELSQYLLQLVQVLKYEPFLDCALSRFLLERALGNRRIGQFLFWHLRSEVHIPAVSVQFGVILEAYCRGSVGHMKVLSKQVEALNKLKTLNSLIKLNAVKLNRAKGKEAMHTCLKQSAYREALSDLQSPLNPCVILSELYVEKCKYMDSKMKPLWLVYNNKVFGEDSVGVIFKNGDDLRQDMLTLQMLRLMDLLWKEAGLDLRMLPYGCLATGDRSGLIEVVSTSETIADIQLNSSNVAAAAAFNKDALLNWLKEYNSGDDLDRAIEEFTLSCAGYCVASYVLGIGDRHSDNIMVKKTGQLFHIDFGHILGNFKSKFGIKRERVPFILTYDFIHVIQQGKTGNTEKFGRFRQCCEDAYLILRRHGNLFITLFALMLTAGLPELTSVKDIQYLKDSLALGKSEEEALKQFKQKFDEALRESWTTKVNWMAHTVRKDYRS,6.6777807052660805
+Oc1cc(on1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12,MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,5.3979400086720375
+COc1ccc(Cl)c(c1)-c1ccc(cn1)[C@H]1C[C@@H]1N,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,6.0
+CNc1ccc(CNC(=O)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1,MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA,6.259637310505756
+CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccc(OCC(O)=O)cn1,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,7.0915149811213505
+CCCOC(=O)Oc1ccc(Oc2ccc(cc2)S(=O)(=O)CC2CS2)cc1,MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC,6.508638306165727
+CCCNC(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nnc1C(C)C)c1ccccc1,MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL,6.567030709125594
+CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCOCC1)cc2F,MAASRRSQHHHHHHQQQLQPAPGASAPPPPPPPPLSPGLAPGTTPASPTASGLAPFASPRHGLALPEGDGSRDPPDRPRSPDPVDGTSCCSTTSTICTVAAAPVVPAVSTSSAAGVAPNPAGSGSNNSPSSSSSPTSSSSSSPSSPGSSLAESPEAAGVSSTAPLGPGAAGPGTGVPAVSGALRELLEACRNGDVSRVKRLVDAANVNAKDMAGRKSSPLHFAAGFGRKDVVEHLLQMGANVHARDDGGLIPLHNACSFGHAEVVSLLLCQGADPNARDNWNYTPLHEAAIKGKIDVCIVLLQHGADPNIRNTDGKSALDLADPSAKAVLTGEYKKDELLEAARSGNEEKLMALLTPLNVNCHASDGRKSTPLHLAAGYNRVRIVQLLLQHGADVHAKDKGGLVPLHNACSYGHYEVTELLLKHGACVNAMDLWQFTPLHEAASKNRVEVCSLLLSHGADPTLVNCHGKSAVDMAPTPELRERLTYEFKGHSLLQAAREADLAKVKKTLALEIINFKQPQSHETALHCAVASLHPKRKQVTELLLRKGANVNEKNKDFMTPLHVAAERAHNDVMEVLHKHGAKMNALDTLGQTALHRAALAGHLQTCRLLLSYGSDPSIISLQGFTAAQMGNEAVQQILSESTPIRTSDVDYRLLEASKAGDLETVKQLCSSQNVNCRDLEGRHSTPLHFAAGYNRVSVVEYLLHHGADVHAKDKGGLVPLHNACSYGHYEVAELLVRHGASVNVADLWKFTPLHEAAAKGKYEICKLLLKHGADPTKKNRDGNTPLDLVKEGDTDIQDLLRGDAALLDAAKKGCLARVQKLCTPENINCRDTQGRNSTPLHLAAGYNNLEVAEYLLEHGADVNAQDKGGLIPLHNAASYGHVDIAALLIKYNTCVNATDKWAFTPLHEAAQKGRTQLCALLLAHGADPTMKNQEGQTPLDLATADDIRALLIDAMPPEALPTCFKPQATVVSASLISPASTPSCLSAASSIDNLTGPLAELAVGGASNAGDGAAGTERKEGEVAGLDMNISQFLKSLGLEHLRDIFETEQITLDVLADMGHEELKEIGINAYGHRHKLIKGVERLLGGQQGTNPYLTFHCVNQGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEAPSQTATAAEQKT,9.522878745280337
+FC(F)(F)c1cccc(c1)N1C2=C(C(N(C(=O)NC3CCS(=N)(=O)CC3)C1=O)c1ccc(cc1)C#N)C(=O)CC2,MTLGRRLACLFLACVLPALLLGGTALASEIVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQRSEDNPCPHPRDPDPASRTH,9.0
+Cn1cc(cn1)-c1ccc2cnc(NC(=O)c3ccc(OC4CCNCC4)cc3)cc2c1,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,6.481486060122112
+O=C(COC(=O)c1cc(nc2ccccc12)-c1ccccc1)N1CCN(CC1)C(=O)c1ccco1,MANLRTQKRLAASVVGVGKRKVWLDPNETSEIAQANSRNAIRKLVKNGTIVKKAVTVHSKSRTRAHAQSKREGRHSGYGKRKGTREARLPSQVVWIRRLRVLRRLLAKYRDAGKIDKHLYHVLYKESKGNAFKHKRALVEHIIQAKADAQREKALNEEAEARRLKNRAARDRRAQRVAEKRDALLKEDA,5.410497203736236
+OC(=O)[C@H]1CNC[C@@H](CN\N=C\c2ccc(o2)-c2ccc(Cl)cc2[N+]([O-])=O)C1,MATDNSKVADGQISTEVSEAPVASDKPKTLVVKVQKKAGDLPDRDTWKGRFDFLMSCVGYAIGLGNVWRFPYLCGKNGGGAFLIPYFLTLIFAGVPLFLLECSLGQYTSIGGLGVWKLAPMFKGVGLAAAVLSFWLNIYYIVIISWAIYYLYNSFTTTLPWKQCDNPWNTDRCFSNYSLVNTTNMTSAVVEFWERNMHQMTDGLDKPGQIRWPLAITLAIAWVLVYFCIWKGVGWTGKVVYFSATYPYIMLIILFFRGVTLPGAKEGILFYITPNFRKLSDSEVWLDAATQIFFSYGLGLGSLIALGSYNSFHNNVYRDSIIVCCINSCTSMFAGFVIFSIVGFMAHVTKRSIADVAASGPGLAFLAYPEAVTQLPISPLWAILFFSMLLMLGIDSQFCTVEGFITALVDEYPRLLRNRRELFIAAVCIVSYLIGLSNITQGGIYVFKLFDYYSASGMSLLFLVFFECVSISWFYGVNRFYDNIQEMVGSRPCIWWKLCWSFFTPIIVAGVFLFSAVQMTPLTMGSYVFPKWGQGVGWLMALSSMVLIPGYMAYMFLTLKGSLKQRLQVMIQPSEDIVRPENGPEQPQAGSSASKEAYI,5.830031826003108
+COc1ccc(CNS(=O)(=O)c2ccc(cc2)N2C(=O)N[C@@H](CC(C)C)C2=O)cc1OC,MAERKGTAKVDFLKKIEKEIQQKWDTERVFEVNASNLEKQTSKGKYFVTFPYPYMNGRLHLGHTFSLSKCEFAVGYQRLKGKCCLFPFGLHCTGMPIKACADKLKREIELYGCPPDFPDEEEEEEETSVKTEDIIIKDKAKGKKSKAAAKAGSSKYQWGIMKSLGLSDEEIVKFSEAEHWLDYFPPLAIQDLKRMGLKVDWRRSFITTDVNPYYDSFVRWQFLTLRERNKIKFGKRYTIYSPKDGQPCMDHDRQTGEGVGPQEYTLLKLKVLEPYPSKLSGLKGKNIFLVAATLRPETMFGQTNCWVRPDMKYIGFETVNGDIFICTQKAARNMSYQGFTKDNGVVPVVKELMGEEILGASLSAPLTSYKVIYVLPMLTIKEDKGTGVVTSVPSDSPDDIAALRDLKKKQALRAKYGIRDDMVLPFEPVPVIEIPGFGNLSAVTICDELKIQSQNDREKLAEAKEKIYLKGFYEGIMLVDGFKGQKVQDVKKTIQKKMIDAGDALIYMEPEKQVMSRSSDECVVALCDQWYLDYGEENWKKQTSQCLKNLETFCEETRRNFEATLGWLQEHACSRTYGLGTHLPWDEQWLIESLSDSTIYMAFYTVAHLLQGGNLHGQAESPLGIRPQQMTKEVWDYVFFKEAPFPKTQIAKEKLDQLKQEFEFWYPVDLRVSGKDLVPNHLSYYLYNHVAMWPEQSDKWPTAVRANGHLLLNSEKMSKSTGNFLTLTQAIDKFSADGMRLALADAGDTVEDANFVEAMADAGILRLYTWVEWVKEMVANWDSLRSGPASTFNDRVFASELNAGIIKTDQNYEKMMFKEALKTGFFEFQAAKDKYRELAVEGMHRELVFRFIEVQTLLLAPFCPHLCEHIWTLLGKPDSIMNASWPVAGPVNEVLIHSSQYLMEVTHDLRLRLKNYMMPAKGKKTDKQPLQKPSHCTIYVAKNYPPWQHTTLSVLRKHFEANNGKLPDNKVIASELGSMPELKKYMKKVMPFVAMIKENLEKMGPRILDLQLEFDEKAVLMENIVYLTNSLELEHIEVKFASEAEDKIREDCCPGKPLNVFRIEPGVSVSLVNPQPSNGHFSTKIEIRQGDNCDSIIRRLMKMNRGIKDLSKVKLMRFDDPLLGPRRVPVLGKEYTEKTPISEHAVFNVDLMSKKIHLTENGIRVDIGDTIIYLVH,4.577902836868289
+CCOC(=O)C(CC)Cc1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,7.356547323513812
+Nc1nc(N)c(c(CCCc2ccccc2)n1)-c1cccc(Cl)c1,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,8.3767507096021
+Cc1cc(F)c(Nc2ccnc3Nc4ccc(CN5CCCC(C5)OCC(F)(F)F)cc4NC(=O)c23)cc1O,MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLGEVGTLQFAELHRSRTLQVVFEAYPPPTVLWFKDNRTLGDSSAGEIALSTRNVSETRYVSELTLVRVKVAEAGHYTMRAFHEDAEVQLSFQLQINVPVRVLELSESHPDSGEQTVRCRGRGMPQPNIIWSACRDLKRCPRELPPTLLGNSSEEESQLETNVTYWEEEQEFEVVSTLRLQHVDRPLSVRCTLRNAVGQDTQEVIVVPHSLPFKVVVISAILALVVLTIISLIILIMLWQKKPRYEIRWKVIESVSSDGHEYIYVDPMQLPYDSTWELPRDQLVLGRTLGSGAFGQVVEATAHGLSHSQATMKVAVKMLKSTARSSEKQALMSELKIMSHLGPHLNVVNLLGACTKGGPIYIITEYCRYGDLVDYLHRNKHTFLQHHSDKRRPPSAELYSNALPVGLPLPSHVSLTGESDGGYMDMSKDESVDYVPMLDMKGDVKYADIESSNYMAPYDNYVPSAPERTCRATLINESPVLSYMDLVGFSYQVANGMEFLASKNCVHRDLAARNVLICEGKLVKICDFGLARDIMRDSNYISKGSTFLPLKWMAPESIFNSLYTTLSDVWSFGILLWEIFTLGGTPYPELPMNEQFYNAIKRGYRMAQPAHASDEIYEIMQKCWEEKFEIRPPFSQLVLLLERLLGEGYKKKYQQVDEEFLRSDHPAILRSQARLPGFHGLRSPLDTSSVLYTAVQPNEGDNDYIIPLPDPKPEVADEGPLEGSPSLASSTLNEVNTSSTISCDSPLEPQDEPEPEPQLELQVEPEPELEQLPDSGCPAPRAEAEDSFL,8.454692883534175
+CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC1CN(C1)S(C)(=O)=O)-n1ccc2cc(cnc12)C#N,MNKPITPSTYVRCLNVGLIRKLSDFIDPQEGWKKLAVAIKKPSGDDRYNQFHIRRFEALLQTGKSPTSELLFDWGTTNCTVGDLVDLLIQNEFFAPASLLLPDAVPKTANTLPSKEAITVQQKQMPFCDKDRTLMTPVQNLEQSYMPPDSSSPENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS,8.522878745280337
+CCN(CC)CCOc1ccc2c3ccc(OCCN(CC)CC)cc3s(=O)c2c1,MCGGRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHHDPDGGKMPKWTRIILLNWCAWFLRMKRPGEDKVRPACQHKPRRCSLASVELSAGAGPPTSNGNLLYIGFRGLEGMHCAPTPDSGVVCGRLACSPTHDEHLMHGAHPSDGDPDLAKILEEVRYIANRFRCQDESEVICSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA,6.161150909262744
+CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,MLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK,8.154901959985743
+Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1,MGSGPLSLPLALSPPRLLLLLLLSLLPVARASEAEHRLFERLFEDYNEIIRPVANVSDPVIIHFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWNPSDYGGAEFMRVPAQKIWKPDIVLYNNAVGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHDIKYNCCEEIYPDITYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPSWVKTVFLNLLPRVMFMTRPTSNEGNAQKPRPLYGAELSNLNCFSRAESKGCKEGYPCQDGMCGYCHHRRIKISNFSANLTRSSSSESVDAVLSLSALSPEIKEAIQSVKYIAENMKAQNEAKEIQDDWKYVAMVIDRIFLWVFTLVCILGTAGLFLQPLMAREDA,4.0
+Nc1ccc(cn1)C#CCCN1CCC(=CC1)c1ccccc1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,8.154901959985743
+COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1noc(n1)C1CCCN1,MELRVLLCWASLAAALEETLLNTKLETADLKWVTFPQVDGQWEELSGLDEEQHSVRTYEVCDVQRAPGQAHWLRTGWVPRRGAVHVYATLRFTMLECLSLPRAGRSCKETFTVFYYESDADTATALTPAWMENPYIKVDTVAAEHLTRKRPGAEATGKVNVKTLRLGPLSKAGFYLAFQDQGACMALLSLHLFYKKCAQLTVNLTRFPETVPRELVVPVAGSCVVDAVPAPGPSPSLYCREDGQWAEQPVTGCSCAPGFEAAEGNTKCRACAQGTFKPLSGEGSCQPCPANSHSNTIGSAVCQCRVGYFRARTDPRGAPCTTPPSAPRSVVSRLNGSSLHLEWSAPLESGGREDLTYALRCRECRPGGSCAPCGGDLTFDPGPRDLVEPWVVVRGLRPDFTYTFEVTALNGVSSLATGPVPFEPVNVTTDREVPPAVSDIRVTRSSPSSLSLAWAVPRAPSGAVLDYEVKYHEKGAEGPSSVRFLKTSENRAELRGLKRGASYLVQVRARSEAGYGPFGQEHHSQTQLDESEGWREQLALIAGTAVVGVVLVLVVIVVAVLCLRKQSNGREAEYSDKHGQYLIGHGTKVYIDPFTYEDPNEAVREFAKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFGLSRFLEENSSDPTYTSSLGGKIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRNPASLKIVARENGGASHPLLDQRQPHYSAFGSVGEWLRAIKMGRYEESFAAAGFGSFELVSQISAEDLLRIGVTLAGHQKKILASVQHMKSQAKPGTPGGTGGPAPQY,6.279840696594043
+Clc1ccc(CN2CCCC(C2)Nc2ccc3[nH]ncc3c2)cc1,MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS,7.958607314841775
+O=C(N[C@]12CC[C@](C1)(CCC2)C#Cc1ccccn1)c1cnccn1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,8.18045606445813
+CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O,MSFFNFRKIFKLGSEKKKKQYEHVKRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLAAAKVIDTKSEEELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAVDAVMLELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLDGDIKLADFGVSAKNTRTIQRRDSFIGTPYWMAPEVVMCETSKDRPYDYKADVWSLGITLIEMAEIEPPHHELNPMRVLLKIAKSEPPTLAQPSRWSSNFKDFLKKCLEKNVDARWTTSQLLQHPFVTVDSNKPIRELIAEAKAEVTEEVEDGKEEDEEEETENSLPIPASKRASSDLSIASSEEDKLSQNACILESVSEKTERSNSEDKLNSKILNEKPTTDEPEKAVEDINEHITDAQLEAMTELHDRTAVIKENEREKRPKLENLPDTEDQETVDINSVSEGKENNIMITLETNIEHNLKSEEEKDQEKQQMFENKLIKSEEIKDTILQTVDLVSQETGEKEANIQAVDSEVGLTKEDTQEKLGEDDKTQKDVISNTSDVIGTCEAADVAQKVDEDSAEDTQSNDGKEVVEVGQKLINKPMVGPEAGGTKEVPIKEIVEMNEIEEGKNKEQAINSSENIMDINEEPGTTEGEEITESSSTEEMEVRSVVADTDQKALGSEVQDASKVTTQIDKEKKEIPVSIKKEPEVTVVSQPTEPQPVLIPSININSDSGENKEEIGSLSKTETILPPESENPKENDNDSGTGSTADTSSIDLNLSISSFLSKTKDSGSISLQETRRQKKTLKKTRKFIVDGVEVSVTTSKIVTDSDSKTEELRFLRRQELRELRFLQKEEQRAQQQLNSKLQQQREQIFRRFEQEMMSKKRQYDQEIENLEKQQKQTIERLEQEHTNRLRDEAKRIKGEQEKELSKFQNMLKNRKKEVINEVEKAPKELRKELMKRRKEELAQSQHAQEQEFVQKQQQELDGSLKKIIQQQKAELANIERECLNNKQQLMRAREAAIWELEERHLQEKHQLLKQQLKDQYFMQRHQLLKRHEKETEQMQRYNQRLIEELKNRQTQERARLPKIQRSEAKTRMAMFKKSLRINSTATPDQDRDKIKQFAAQEEKRQKNERMAQHQKHENQMRDLQLQCEANVRELHQLQNEKCHLLVEHETQKLKELDEEHSQELKEWREKLRPRKKTLEEEFARKLQEQEVFFKMTGESECLNPSTQSRISKFYPIPSLHSTGS,5.3872161432802645
+CNC(=O)CN1CCN([C@@H](C)C1)c1ccc2[nH]c(c(C(C)C)c2n1)-c1cn2ncnc2c(C)c1C,MGFCRSALHPLSLLVQAIMLAMTLALGTLPAFLPCELQPHGLVNCNWLFLKSVPHFSMAAPRGNVTSLSLSSNRIHHLHDSDFAHLPSLRHLNLKWNCPPVGLSPMHFPCHMTIEPSTFLAVPTLEELNLSYNNIMTVPALPKSLISLSLSHTNILMLDSASLAGLHALRFLFMDGNCYYKNPCRQALEVAPGALLGLGNLTHLSLKYNNLTVVPRNLPSSLEYLLLSYNRIVKLAPEDLANLTALRVLDVGGNCRRCDHAPNPCMECPRHFPQLHPDTFSHLSRLEGLVLKDSSLSWLNASWFRGLGNLRVLDLSENFLYKCITKTKAFQGLTQLRKLNLSFNYQKRVSFAHLSLAPSFGSLVALKELDMHGIFFRSLDETTLRPLARLPMLQTLRLQMNFINQAQLGIFRAFPGLRYVDLSDNRISGASELTATMGEADGGEKVWLQPGDLAPAPVDTPSSEDFRPNCSTLNFTLDLSRNNLVTVQPEMFAQLSHLQCLRLSHNCISQAVNGSQFLPLTGLQVLDLSHNKLDLYHEHSFTELPRLEALDLSYNSQPFGMQGVGHNFSFVAHLRTLRHLSLAHNNIHSQVSQQLCSTSLRALDFSGNALGHMWAEGDLYLHFFQGLSGLIWLDLSQNRLHTLLPQTLRNLPKSLQVLRLRDNYLAFFKWWSLHFLPKLEVLDLAGNQLKALTNGSLPAGTRLRRLDVSCNSISFVAPGFFSKAKELRELNLSANALKTVDHSWFGPLASALQILDVSANPLHCACGAAFMDFLLEVQAAVPGLPSRVKCGSPGQLQGLSIFAQDLRLCLDEALSWDCFALSLLAVALGLGVPMLHHLCGWDLWYCFHLCLAWLPWRGRQSGRDEDALPYDAFVVFDKTQSAVADWVYNELRGQLEECRGRWALRLCLEERDWLPGKTLFENLWASVYGSRKTLFVLAHTDRVSGLLRASFLLAQQRLLEDRKDVVVLVILSPDGRRSRYVRLRQRLCRQSVLLWPHQPSGQRSFWAQLGMALTRDNHHFYNRNFCQGPTAE,4.301029995663981
+COC(=O)c1cccc(OCC(=O)Nc2ccc(cc2)-c2nc3cc(C)cc(C)c3o2)c1,MLAATVLTLALLGNAHACSKGTSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQVKYGLHNIQISHLSIASSQVELVEAKSIDVSIQNVSVVFKGTLKYGYTTAWWLGIDQSIDFEIDSAIDLQINTQLTCDSGRVRTDAPDCYLSFHKLLLHLQGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAASILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKNVSEDLPLPTFSPTLLGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTNQEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVNSSVMVKFLFPRPDQQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSESVQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGFLLLQMDFGFPEHLLVDFLQSLS,5.0
+Cc1cc(Cl)ccc1-n1ccc(n1)C(=O)N[C@H]1CCN(C1)c1nccn2cccc12,MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYELMKAFIFKYSAKTGLTKLIDASRVSETEYSALEQSTK,6.301029995663981
+Nc1nc2cc(ccc2o1)-c1ccc2ncc(nc2c1)N1CCNC(=O)C1,MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,5.0
+C[C@@H](CNc1cc(C)cc2n(ncc12)-c1cccc(NC2CC2)c1)NS(=O)(=O)c1c(C)cc(C)cc1C,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,9.500312917381596
+OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O,MARENGESSSSWKKQAEDIKKIFEFKETLGTGAFSEVVLAEEKATGKLFAVKCIPKKALKGKESSIENEIAVLRKIKHENIVALEDIYESPNHLYLVMQLVSGGELFDRIVEKGFYTEKDASTLIRQVLDAVYYLHRMGIVHRDLKPENLLYYSQDEESKIMISDFGLSKMEGKGDVMSTACGTPGYVAPEVLAQKPYSKAVDCWSIGVIAYILLCGYPPFYDENDSKLFEQILKAEYEFDSPYWDDISDSAKDFIRNLMEKDPNKRYTCEQAARHPWIAGDTALNKNIHESVSAQIRKNFAKSKWRQAFNATAVVRHMRKLHLGSSLDSSNASVSSSLSLASQKDCLAPSTLCSFISSSSGVSGVGAERRPRPTTVTAVHSGSK,5.0
+CCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,6.0
+FC(F)Oc1ccccc1CC(N1CCNCC1)c1cccc(F)c1,METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAVPSPGAGDDTRHSIPATTTTLVAELHQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETPTEIPCGDIRLNAV,7.920818753952375
+CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)ccc1OC,MGAPACALALCVAVAIVAGASSESLGTEQRVVGRAAEVPGPEPGQQEQLVFGSGDAVELSCPPPGGGPMGPTVWVKDGTGLVPSERVLVGPQRLQVLNASHEDSGAYSCRQRLTQRVLCHFSVRVTDAPSSGDDEDGEDEAEDTGVDTGAPYWTRPERMDKKLLAVPAANTVRFRCPAAGNPTPSISWLKNGREFRGEHRIGGIKLRHQQWSLVMESVVPSDRGNYTCVVENKFGSIRQTYTLDVLERSPHRPILQAGLPANQTAVLGSDVEFHCKVYSDAQPHIQWLKHVEVNGSKVGPDGTPYVTVLKTAGANTTDKELEVLSLHNVTFEDAGEYTCLAGNSIGFSHHSAWLVVLPAEEELVEADEAGSVYAGILSYGVGFFLFILVVAAVTLCRLRSPPKKGLGSPTVHKISRFPLKRQVSLESNASMSSNTPLVRIARLSSGEGPTLANVSELELPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAVKMLKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAAKGNLREFLRARRPPGLDYSFDTCKPPEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDLAARNVLVTEDNVMKIADFGLARDVHNLDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHDLYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVTSTDEYLDLSAPFEQYSPGGQDTPSSSSSGDDSVFAHDLLPPAPPSSGGSRT,7.267606240177031
+OCC1CCC(O1)n1cnc2c(NC3CCCCCCC3)cc(Cl)nc12,MAQTPAFNKPKVELHVHLDGAIKPETILYYGRKRGIALPADTPEELQNIIGMDKPLSLPEFLAKFDYYMPAIAGCREAVKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVKAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDATLYNRLRQENMHFEVCPWSSYLTGAWKPDTEHPVVRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKNEMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYGMPSPASAEQCL,4.0
+C(Oc1cc(nc2c(nccc12)-c1ccn[nH]1)N1CCOCC1)C1CCCO1,MGEHGLELASMIPALRELGSATPEEYNTVVQKPRQILCQFIDRILTDVNVVAVELVKKTDSQPTSVMLLDFIQHIMKSSPLMFVNVSGSHEAKGSCIEFSNWIITRLLRIAATPSCHLLHKKICEVICSLLFLFKSKSPAIFGVLTKELLQLFEDLVYLHRRNVMGHAVEWPVVMSRFLSQLDEHMGYLQSAPLQLMSMQNLEFIEVTLLMVLTRIIAIVFFRRQELLLWQIGCVLLEYGSPKIKSLAISFLTELFQLGGLPAQPASTFFSSFLELLKHLVEMDTDQLKLYEEPLSKLIKTLFPFEAEAYRNIEPVYLNMLLEKLCVMFEDGVLMRLKSDLLKAALCHLLQYFLKFVPAGYESALQVRKVYVRNICKALLDVLGIEVDAEYLLGPLYAALKMESMEIIEEIQCQTQQENLSSNSDGISPKRRRLSSSLNPSKRAPKQTEEIKHVDMNQKSILWSALKQKAESLQISLEYSGLKNPVIEMLEGIAVVLQLTALCTVHCSHQNMNCRTFKDCQHKSKKKPSVVITWMSLDFYTKVLKSCRSLLESVQKLDLEATIDKVVKIYDALIYMQVNSSFEDHILEDLCGMLSLPWIYSHSDDGCLKLTTFAANLLTLSCRISDSYSPQAQSRCVFLLTLFPRRIFLEWRTAVYNWALQSSHEVIRASCVSGFFILLQQQNSCNRVPKILIDKVKDDSDIVKKEFASILGQLVCTLHGMFYLTSSLTEPFSEHGHVDLFCRNLKATSQHECSSSQLKASVCKPFLFLLKKKIPSPVKLAFIDNLHHLCKHLDFREDETDVKAVLGTLLNLMEDPDKDVRVAFSGNIKHILESLDSEDGFIKELFVLRMKEAYTHAQISRNNELKDTLILTTGDIGRAAKGDLVPFALLHLLHCLLSKSASVSGAAYTEIRALVAAKSVKLQSFFSQYKKPICQFLVESLHSSQMTALPNTPCQNADVRKQDVAHQREMALNTLSEIANVFDFPDLNRFLTRTLQVLLPDLAAKASPAASALIRTLGKQLNVNRREILINNFKYIFSHLVCSCSKDELERALHYLKNETEIELGSLLRQDFQGLHNELLLRIGEHYQQVFNGLSILASFASSDDPYQGPRDIISPELMADYLQPKLLGILAFFNMQLLSSSVGIEDKKMALNSLMSLMKLMGPKHVSSVRVKMMTTLRTGLRFKDDFPELCCRAWDCFVRCLDHACLGSLLSHVIVALLPLIHIQPKETAAIFHYLIIENRDAVQDFLHEIYFLPDHPELKKIKAVLQEYRKETSESTDLQTTLQLSMKAIQHENVDVRIHALTSLKETLYKNQEKLIKYATDSETVEPIISQLVTVLLKGCQDANSQARLLCGECLGELGAIDPGRLDFSTTETQGKDFTFVTGVEDSSFAYGLLMELTRAYLAYADNSRAQDSAAYAIQELLSIYDCREMETNGPGHQLWRRFPEHVREILEPHLNTRYKSSQKSTDWSGVKKPIYLSKLGSNFAEWSASWAGYLITKVRHDLASKIFTCCSIMMKHDFKVTIYLLPHILVYVLLGCNQEDQQEVYAEIMAVLKHDDQHTINTQDIASDLCQLSTQTVFSMLDHLTQWARHKFQALKAEKCPHSKSNRNKVDSMVSTVDYEDYQSVTRFLDLIPQDTLAVASFRSKAYTRAVMHFESFITEKKQNIQEHLGFLQKLYAAMHEPDGVAGVSAIRKAEPSLKEQILEHESLGLLRDATACYDRAIQLEPDQIIHYHGVVKSMLGLGQLSTVITQVNGVHANRSEWTDELNTYRVEAAWKLSQWDLVENYLAADGKSTTWSVRLGQLLLSAKKRDITAFYDSLKLVRAEQIVPLSAASFERGSYQRGYEYIVRLHMLCELEHSIKPLFQHSPGDSSQEDSLNWVARLEMTQNSYRAKEPILALRRALLSLNKRPDYNEMVGECWLQSARVARKAGHHQTAYNALLNAGESRLAELYVERAKWLWSKGDVHQALIVLQKGVELCFPENETPPEGKNMLIHGRAMLLVGRFMEETANFESNAIMKKYKDVTACLPEWEDGHFYLAKYYDKLMPMVTDNKMEKQGDLIRYIVLHFGRSLQYGNQFIYQSMPRMLTLWLDYGTKAYEWEKAGRSDRVQMRNDLGKINKVITEHTNYLAPYQFLTAFSQLISRICHSHDEVFVVLMEIIAKVFLAYPQQAMWMMTAVSKSSYPMRVNRCKEILNKAIHMKKSLEKFVGDATRLTDKLLELCNKPVDGSSSTLSMSTHFKMLKKLVEEATFSEILIPLQSVMIPTLPSILGTHANHASHEPFPGHWAYIAGFDDMVEILASLQKPKKISLKGSDGKFYIMMCKPKDDLRKDCRLMEFNSLINKCLRKDAESRRRELHIRTYAVIPLNDECGIIEWVNNTAGLRPILTKLYKEKGVYMTGKELRQCMLPKSAALSEKLKVFREFLLPRHPPIFHEWFLRTFPDPTSWYSSRSAYCRSTAVMSMVGYILGLGDRHGENILFDSLTGECVHVDFNCLFNKGETFEVPEIVPFRLTHNMVNGMGPMGTEGLFRRACEVTMRLMRDQREPLMSVLKTFLHDPLVEWSKPVKGHSKAPLNETGEVVNEKAKTHVLDIEQRLQGVIKTRNRVTGLPLSIEGHVHYLIQEATDENLLCQMYLGWTPYM,6.581698708680254
+CCOc1ccc2noc3-c4ccccc4C(=O)c1c23,MIDTLRPVPFASEMAISKTVAWLNEQLELGNEQLLLMDCRPQELYESSHIESAINVAIPGIMLRRLQKGNLPVRALFTRCEDRDRFTRRCGTDTVVLYDENSSDWNENTGGESVLGLLLKKLKDEGCRAFYLEGGFSKFQAEFALHCETNLDGSCSSSSPPLPVLGLGGLRISSDSSSDIESDLDRDPNSATDSDGSPLSNSQPSFPVEILPFLYLGCAKDSTNLDVLEEFGIKYILNVTPNLPNLFENAGEFKYKQIPISDHWSQNLSQFFPEAISFIDEARGKNCGVLVHCLAGISRSVTVTVAYLMQKLNLSMNDAYDIVKMKKSNISPNFNFMGQLLDFERTLGLSSPCDNRVPAQQLYFTAPSNQNVYQVDSLQST,4.945272067917802
+Cc1ccc(cc1)-c1c(C)c2CN(Cc3ccc(F)cc3)Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O,FLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKVKIIRDYGKQMAGDDCVASRQDED,7.443697499232712
+COc1cc(ccc1O[C@H]1CCOC1)-c1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,8.853871964321762
+CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCOC(=O)CCC(O)=O)CC1,MARVRGPRLPGCLALAALFSLVHSQHVFLAHQQASSLLQRARRANKGFLEEVRKGNLERECLEEPCSREEAFEALESLSATDAFWAKYTACESARNPREKLNECLEGNCAEGVGMNYRGNVSVTRSGIECQLWRSRYPHKPEINSTTHPGADLRENFCRNPDGSITGPWCYTTSPTLRREECSVPVCGQDRVTVEVIPRSGGSTTSQSPLLETCVPDRGREYRGRLAVTTSGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGRIVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS,7.468521082957745
+CC(C)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1,MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD,6.72584215073632
+COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cccc2ccccc12,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,6.301029995663981
+CCCCCc1ccc(cc1)S(=O)(=O)NCCc1c(n[nH]c1-c1cccs1)-c1cnccn1,MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCYRWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLRGHLMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI,7.920818753952375
+Nc1nc2-c3ccccc3C(=O)c2c(n1)-c1ccncc1,MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD,7.785156151952302
+COc1ccc(Cl)cc1NC(=O)CN1CCC(CC1)n1nnc2cc(C)ccc12,MAGLPRRIIKETQRLLAEPVPGIKAEPDESNARYFHVVIAGPQDSPFEGGTFKLELFLPEEYPMAAPKVRFMTKIYHPNVDKLGRICLDILKDKWSPALQIRTVLLSIQALLSAPNPDDPLANDVAEQWKTNEAQAIETARAWTRLYAMNNI,4.698970004336019
+CN1CCCC1c1cccnc1,MANSGTGAPPPLLLLPLLLLLGTGLLPASSHIETRAHAEERLLKRLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPGDYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFYDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVSMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFIIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKVTLCISVLLSLTVFLLLITEIIPSPTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPAWVRRVFLDIVPRLLFMKRPSVVKDNCRRLIESMHKMANAPRFWPEPVGEPGILSDICNQGLSPAPTFCNPTDTAVETQPTCRSPPLEVPDLKTSEVEKASPCPSPGSCPPPKSSSGAPMLIKARSLSVQHVPSSQEAAEDGIRCRSRSIQYCVSQDGAASLADSKPTSSPTSLKARPSQLPVSDQASPCKCTCKEPSPVSPVTVLKAGGTKAPPQHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPWLAAC,5.0
+NC(=O)CC1(COC1)NC(=O)c1cc(OCC2CC2)c(cn1)N1CC(F)(F)C1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,7.330683119433888
+COc1cc(F)cc(n1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ncc(cc2C1=O)-c1nc(Nc2cn(C)nn2)ncc1Cl,MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS,8.769551078621726
+CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNSPLVPAGDTTNITEFYNKSLSSFKENEDNIQCGENFMDMECFMILNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFVDFHVFHRKDSPNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCKKLQSVCSDIFPLIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNTASMHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,4.6020599913279625
+Cl.Cl.Cc1cc(N)nc2cc(ccc12)-c1ccc(CN)cc1,MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQAGDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTIRVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAPRPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQVDRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPSKCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCEIFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQEERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANNSLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGVISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEYEEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSREPDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAEDAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS,7.055517327849831
+C[C@H]1CN(C[C@@H](C)O1)c1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(n1)C1CCCC1,MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK,7.568636235841012
+COc1cc(CC(=O)NCc2ccc(nc2N2CCC(C)CC2)C(F)(F)F)cc(Br)c1N,MKKWSSTDLGAAADPLQKDTCPDPLDGDPNSRPPPAKPQLSTAKSRTRLFGKGDSEEAFPVDCPHEEGELDSCPTITVSPVITIQRPGDGPTGARLLSQDSVAASTEKTLRLYDRRSIFEAVAQNNCQDLESLLLFLQKSKKHLTDNEFKDPETGKTCLLKAMLNLHDGQNTTIPLLLEIARQTDSLKELVNASYTDSYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFYFGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKIGVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMIIFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFLQRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLALGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVTLIEDGKNDSLPSESTSHRWRGPACRPPDSSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGYTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSSRVSGRHWKNFALVPLLREASARDRQSAQPEEVYLRQFSGSLKPEDAEVFKSPAASGEK,8.356547323513812
+CN1C2N=C(NC2C(=O)N(C)C1=O)c1ccc(OCC(=O)n2ccnc2)cc1,MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD,5.399027104313252
+CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)NCC(O)=O,MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS,6.494850021680094
+Cc1cccn2c(nc(C3CC3)c12)C(C)(C)NC(=O)C1CNCCOC1,MSAPSTLPPGGEEGLGTAWPSAANASSAPAEAEEAVAGPGDARAAGMVAIQCIYALVCLVGLVGNALVIFVILRYAKMKTATNIYLLNLAVADELFMLSVPFVASSAALRHWPFGSVLCRAVLSVDGLNMFTSVFCLTVLSVDRYVAVVHPLRAATYRRPSVAKLINLGVWLASLLVTLPIAIFADTRPARGGQAVACNLQWPHPAWSAVFVVYTFLLGFLLPVLAIGLCYLLIVGKMRAVALRAGWQQRRRSEKKITRLVLMVVVVFVLCWMPFYVVQLLNLFVTSLDATVNHVSLILSYANSCANPILYGFLSDNFRRFFQRVLCLRCCLLEGAGGAEEEPLDYYATALKSKGGAGCMCPPLPCQQEALQPEPGRKRIPLTRTTTF,6.0
+Fc1ccc2c(noc2c1)C1CCN(CCCNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,8.431798275933005
+CCN1CCc2[nH]nc(C(=O)N3CCC(CC3)c3ccc(F)c(F)c3C(F)(F)F)c2C1,MKWVWALLLLAALGSGRAERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDETGQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQKIVRQRQEELCLARQYRLIVHNGYCDGRSERNLL,8.024170247610732
+Fc1cccc(F)c1C(=O)Nc1nc(cs1)-c1ccc(Cl)c(Cl)c1,MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNSKENLLAGPSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKQGVRGAVSTLLQAPELPTKTRTSRRAAEHRDTTDVPEMPHSKGQGESDPLDHEPAVSPLLPRKERGPPEGGLNEDERLLPKDKKTNLFSALIKKKKKTAPTPPKRSSSFREMDGQPERRGAGEEEGRDISNGALAFTPLDTADPAKSPKPSNGAGVPNGALRESGGSGFRSPHLWKKSSTLTSSRLATGEEEGGGSSSKRFLRSCSASCVPHGAKDTEWRSVTLPRDLQSTGRQFDSSTFGGHKSEKPALPRKRAGENRSDQVTRGTVTPPPRLVKKNEEAADEVFKDIMESSPGSSPPNLTPKPLRRQVTVAPASGLPHKEEAGKGSALGTPAAAEPVTPTSKAGSGAPGGTSKGPAEESRVRRHKHSSESPGRDKGKLSRLKPAPPPPPAASAGKAGGKPSQSPSQEAAGEAVLGAKTKATSLVDAVNSDAAKPSQPGEGLKKPVLPATPKPQSAKPSGTPISPAPVPSTLPSASSALAGDQPSSTAFIPLISTRVSLRKTRQPPERIASGAITKGVVLDSTEALCLAISRNSEQMASHSAVLEAGKNLYTFCVSYVDSIQQMRNKFAFREAINKLENNLRELQICPATAGSGPAATQDFSKLLSSVKEISDIVQR,5.299988937677887
+Cc1csc2c1nc(NC(=O)c1ccccc1C)sc2=O,MASGADSKGDDLSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIRRERERQTNPSAMEVEEDDPVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQQSRGFGSFRFPSGNQGGAGPSQGSGGGTGGSVYTEDNDDDLYG,4.301029995663981
+CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12,MGCVQCKDKEATKLTEERDGSLNQSSGYRYGTDPTPQHYPSFGVTSIPNYNNFHAAGGQGLTVFGGVNSSSHTGTLRTRGGTGVTLFVALYDYEARTEDDLSFHKGEKFQILNSSEGDWWEARSLTTGETGYIPSNYVAPVDSIQAEEWYFGKLGRKDAERQLLSFGNPRGTFLIRESETTKGAYSLSIRDWDDMKGDHVKHYKIRKLDNGGYYITTRAQFETLQQLVQHYSERAAGLCCRLVVPCHKGMPRLTDLSVKTKDVWEIPRESLQLIKRLGNGQFGEVWMGTWNGNTKVAIKTLKPGTMSPESFLEEAQIMKKLKHDKLVQLYAVVSEEPIYIVTEYMNKGSLLDFLKDGEGRALKLPNLVDMAAQVAAGMAYIERMNYIHRDLRSANILVGNGLICKIADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELVTKGRVPYPGMNNREVLEQVERGYRMPCPQDCPISLHELMIHCWKKDPEERPTFEYLQSFLEDYFTATEPQYQPGENL,6.0
+CC(C)CCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1,MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC,8.886056647693163
+COCCOCOc1ccc(cc1C#N)-c1nnc([nH]1)-c1ccnc(C)c1,MTADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKNGGCCGGNGNNPNCCMNQKKDHTVTLSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRGTRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRREDDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFWNEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLGKDSKDKCGKLDPTYTSATLLFQKDPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGTEMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTGAPGNCKPWSLRV,7.619788758288394
+CC(C)n1nc(-c2cccc(c2)C(=O)NC2=NCCS2)c2c(N)ncnc12,MNTSPGTVGSDPVILATAGYDHTVRFWQAHSGICTRTVQHQDSQVNALEVTPDRSMIAAAGYQHIRMYDLNSNNPNPIISYDGVNKNIASVGFHEDGRWMYTGGEDCTARIWDLRSRNLQCQRIFQVNAPINCVCLHPNQAELIVGDQSGAIHIWDLKTDHNEQLIPEPEVSITSAHIDPDASYMAAVNSTGNCYVWNLTGGIGDEVTQLIPKTKIPAHTRYALQCRFSPDSTLLATCSADQTCKIWRTSNFSLMTELSIKSGNPGESSRGWMWGCAFSGDSQYIVTASSDNLARLWCVETGEIKREYGGHQKAVVCLAFNDSVLG,8.096910013008056
+Clc1cnc(NC(=O)[C@@H]2CCCNC2)cc1-c1ccc2n(Cc3cscn3)cnc2c1,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,7.086186147616283
+Nc1ccc(cc1)S(N)(=O)=O,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,6.522878745280337
+CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1,MLVVGSELQSDAQQLSAEAPRHGELQYLRQVEHILRCGFKKEDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVRIWDANGSRDFLDSLGFSARQEGDLGPVYGFQWRHFGAEYKDMDSDYSGQGVDQLQKVIDTIKTNPDDRRIIMCAWNPKDLPLMALPPCHALCQFYVVNGELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLQPGDFVHTLGDAHIYLNHIEPLKIQLQREPRPFPKLKILRKVETIDDFKVEDFQIEGYNPHPTIKMEMAV,6.022276394711152
+Cc1ccc(OC(C)(C)C2OCC(C\C=C/CCC(O)=O)C(O2)c2cccnc2)cc1,MEALGFLKLEVNGPMVTVALSVALLALLKWYSTSAFSRLEKLGLRHPKPSPFIGNLTFFRQGFWESQMELRKLYGPLCGYYLGRRMFIVISEPDMIKQVLVENFSNFTNRMASGLEFKSVADSVLFLRDKRWEEVRGALMSAFSPEKLNEMVPLISQACDLLLAHLKRYAESGDAFDIQRCYCNYTTDVVASVAFGTPVDSWQAPEDPFVKHCKRFFEFCIPRPILVLLLSFPSIMVPLARILPNKNRDELNGFFNKLIRNVIALRDQQAAEERRRDFLQMVLDARHSASPMGVQDFDIVRDVFSSTGCKPNPSRQHQPSPMARPLTVDEIVGQAFIFLIAGYEIITNTLSFATYLLATNPDCQEKLLREVDVFKEKHMAPEFCSLEEGLPYLDMVIAETLRMYPPAFRFTREAAQDCEVLGQRIPAGAVLEMAVGALHHDPEHWPSPETFNPERFTAEARQQHRPFTYLPFGAGPRSCLGVRLGLLEVKLTLLHVLHKFRFQACPETQVPLQLESKSALGPKNGVYIKIVSR,6.443697499232712
+CC(CS)C(=O)N1C(Cc2ccccc12)C(O)=O,MGAAPGRRGPRLLRPPPPLLLLLLLLRPPPAALTLDPGLLPGDFAADEAGARLFASSYNSSAEQVLFRSTAASWAHDTNITAENARRQEEEALLSQEFAEAWGKKAKELYDPVWQNFTDPELRRIIGAVRTLGPANLPLAKRQQYNSLLSNMSQIYSTGKVCFPNKTASCWSLDPDLNNILASSRSYAMLLFAWEGWHNAVGIPLKPLYQEFTALSNEAYRQDGFSDTGAYWRSWYDSPTFEEDLERIYHQLEPLYLNLHAYVRRVLHRRYGDRYINLRGPIPAHLLGNMWAQSWESIYDMVVPFPDKPNLDVTSTMVQKGWNATHMFRVAEEFFTSLGLLPMPPEFWAESMLEKPEDGREVVCHASAWDFYNRKDFRIKQCTQVTMDQLSTVHHEMGHVQYYLQYKDQPVSLRRANPGFHEAIGDVLALSVSTPAHLHKIGLLDHVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPSSRYNFDWWYLRTKYQGICPPVVRNETHFDAGAKFHIPSVTPYIRYFVSFVLQFQFHQALCMEAGHQGPLHQCDIYQSTRAGAKLRAVLQAGCSRPWQEVLKDMVASDALDAQPLLDYFQPVTQWLQEQNERNGEVLGWPEYQWRPPLPNNYPEGIDLVTDEAEASRFVEEYDRSFQAVWNEYAEANWNYNTNITTEASKILLQKNMQIANHTLTYGNWARRFDVSNFQNATSKRIIKKVQDLQRAVLPVKELEEYNQILLDMETIYSVANVCRVDGSCLQLEPDLTNLMATSRKYDELLWVWTSWRDKVGRAILPYFPKYVEFTNKAARLNGYVDAGDSWRSMYETPTLEQDLERLFQELQPLYLNLHAYVGRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVAPFPSASTMDATEAMIKQGWTPRRMFEEADKFFISLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNMEDLVVVHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSINLLSSEGGGYEHDINFLMKMALDKIAFIPFSYLVDEWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPAPRSQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCKAAGHTGPLHTCDIYQSKEAGKRLADAMKLGYSKPWPEAMKVITGQPNMSASAMMNYFKPLMDWLLTENGRHGEKLGWPQYTWTPNSARSEGSLPDSGRVNFLGMNLDAQQARVGQWVLLFLGVALLLASLGLTQRLFSIRYQSLRQPHHGPQFGSEVELRHS,7.638272163982407
+CSc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC1(CC1)C#N)cc3Cl,MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV,8.795880017344075
+Cn1c2nccc(-c3ccccc3)c2c(=O)n(Cc2ccccc2)c1=O,NSSRTSSAASDLHGEDMIVTPFAQVLASLRTVRSNVAALAHGAGSATRQALLGTPPQSSQQAAPAEESGLQLAQETLEELDWCLEQLETLQTRRSVGEMASNKFKRMLNRELTHLSETSRSGNQVSEYISQTFLDQQAEVELPAPPTEDHPWPMAQITGLRKSCHTSLPTAAIPRFGVQTDQEEQLAKELEDTNKWGLDVFKVAELSGNRPLTAVIFRVLQERDLLKTFQIPADTLLRYLLTLEGHYHSNVAYHNSIHAADVVQSAHVLLGTPALEAVFTDLEVLAAIFACAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQGENCDIFQNLSTKQKLSLRRMVIDMVLATDMSKHMSLLADLKTMVETKKVTSLGVLLLDNYSDRIQVLQSLVHCADLSNPAKPLPLYRQWTERIMAEFFQQGDRERESGLDISPMCDKHTASVEKSQVGFIDYIAHPLWETWADLVHPDAQELLDTLEDNREWYQSRVPCSPPHAIGPDRFKFELTLEETEEEEEEDERH,6.366531544420414
+CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1,MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEGCKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEERRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGS,4.301029995663981
+Clc1cc2CCCC(Nc3nc4ccccc4[nH]3)c2cc1Cl,MNSHSYNGSVGRPLGSGPGALGRDPPDPEAGHPPQPPHSPGLQVVVAKSEPARPSPGSPRGQPQDQDDDEDDEEDEAGRQRASGKPSNVGHRLGHRRALFEKRKRLSDYALIFGMFGIVVMVTETELSWGVYTKESLYSFALKCLISLSTAILLGLVVLYHAREIQLFMVDNGADDWRIAMTCERVFLISLELAVCAIHPVPGHYRFTWTARLAFTYAPSVAEADVDVLLSIPMFLRLYLLGRVMLLHSKIFTDASSRSIGALNKITFNTRFVMKTLMTICPGTVLLVFSISSWIIAAWTVRVCERYHDKQEVTSNFLGAMWLISITFLSIGYGDMVPHTYCGKGVCLLTGIMGAGCTALVVAVVARKLELTKAEKHVHNFMMDTQLTKRVKNAAANVLRETWLIYKHTRLVKKPDQARVRKHQRKFLQAIHQAQKLRSVKIEQGKLNDQANTLTDLAKTQTVMYDLVSELHAQHEELEARLATLESRLDALGASLQALPGLIAQAIRPPPPPLPPRPGPGPQDQAARSSPCRWTPVAPSDCG,7.267606240177031
+CCC(CC)n1cc(cn1)-c1nc(cn2nccc12)-c1cnn(c1)[C@@H]1CCC[C@@H]1O,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,6.259637310505756
+Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,8.431798275933005
+CC1(COC1)C(=O)N1CC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,8.920818753952375
+COc1cc(cc(OC)c1-c1cc(C)cc(C)c1)C(O)=O,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.0
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13,MQGGNSGVRKREEEGDGAGAVAAPPAIDFPAEGPDPEYDESDVPAEIQVLKEPLQQPTFPFAVANQLLLVSLLEHLSHVHEPNPLRSRQVFKLLCQTFIKMGLLSSFTCSDEFSSLRLHHNRAITHLMRSAKERVRQDPCEDISRIQKIRSREVALEAQTSRYLNEFEELAILGKGGYGRVYKVRNKLDGQYYAIKKILIKGATKTVCMKVLREVKVLAGLQHPNIVGYHTAWIEHVHVIQPRADRAAIELPSLEVLSDQEEDREQCGVKNDESSSSSIIFAEPTPEKEKRFGESDTENQNNKSVKYTTNLVIRESGELESTLELQENGLAGLSASSIVEQQLPLRRNSHLEESFTSTEESSEENVNFLGQTEAQYHLMLHIQMQLCELSLWDWIVERNKRGREYVDESACPYVMANVATKIFQELVEGVFYIHNMGIVHRDLKPRNIFLHGPDQQVKIGDFGLACTDILQKNTDWTNRNGKRTPTHTSRVGTCLYASPEQLEGSEYDAKSDMYSLGVVLLELFQPFGTEMERAEVLTGLRTGQLPESLRKRCPVQAKYIQHLTRRNSSQRPSAIQLLQSELFQNSGNVNLTLQMKIIEQEKEIAELKKQLNLLSQDKGVRDDGKDGGVG,5.0
+COC(=O)C1C=NC=C(C1c1ccc(cc1)C(=O)OC)C(=O)OC,MARSLLLPLQILLLSLALETAGEEAQGDKIIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVYKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR,4.157977703979401
+Cc1nc(C(=O)N2CCC[C@H]([C@H]2CNc2ccc(cn2)C(F)(F)F)C(F)(F)F)c(s1)-c1ccccc1,MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW,6.337242168318426
+C[C@H]1CC[C@H](Cn2c(nc3cc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)C(C)(F)c2ncccc2C)CC1,MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP,9.0
+Cc1ccc(Cl)cc1NCc1cnc2nc(N)nc(N)c2c1C,MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,9.102372908709558
+COc1cc(NC(=O)Cc2nc(cc(=O)n2C)N2CCOCC2)ccc1F,MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDWIFHTIKQHALN,5.0
+NCCCCCCCCCCCCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)Cc1ccccc1,MEPWPLLLLFSLCSAGLVLGSEHETRLVAKLFKDYSSVVRPVEDHRQVVEVTVGLQLIQLINVDEVNQIVTTNVRLKQGDMVDLPRPSCVTLGVPLFSHLQNEQWVDYNLKWNPDDYGGVKKIHIPSEKIWRPDLVLYNNADGDFAIVKFTKVLLQYTGHITWTPPAIFKSYCEIIVTHFPFDEQNCSMKLGTWTYDGSVVAINPESDQPDLSNFMESGEWVIKESRGWKHSVTYSCCPDTPYLDITYHFVMQRLPLYFIVNVIIPCLLFSFLTGLVFYLPTDSGEKMTLSISVLLSLTVFLLVIVELIPSTSSAVPLIGKYMLFTMVFVIASIIITVIVINTHHRSPSTHVMPNWVRKVFIDTIPNIMFFSTMKRPSREKQDKKIFTEDIDISDISGKPGPPPMGFHSPLIKHPEVKSAIEGIKYIAETMKSDQESNNAAAEWKYVAMVMDHILLGVFMLVCIIGTLAVFAGRLIELNQQG,3.9788107009300617
+[O-][N+](=O)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2C(F)(F)F)cc1,MKKWSSTDLGAAADPLQKDTCPDPLDGDPNSRPPPAKPQLSTAKSRTRLFGKGDSEEAFPVDCPHEEGELDSCPTITVSPVITIQRPGDGPTGARLLSQDSVAASTEKTLRLYDRRSIFEAVAQNNCQDLESLLLFLQKSKKHLTDNEFKDPETGKTCLLKAMLNLHDGQNTTIPLLLEIARQTDSLKELVNASYTDSYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFYFGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKIGVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMIIFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFLQRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLALGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVTLIEDGKNDSLPSESTSHRWRGPACRPPDSSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGYTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSSRVSGRHWKNFALVPLLREASARDRQSAQPEEVYLRQFSGSLKPEDAEVFKSPAASGEK,8.522878745280337
+Cc1ccc(CC2CCN(CC2)C(=O)C(=O)Nc2ccc3NC(=O)Cc3c2)cc1,MSTMRLLTLALLFSCSVARAACDPKIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLNATSVTHKPNAIQMALSVCEDLISSQVYAILVSHPPTPNDHFTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYSWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEAKELEARVIILSASEDDAATVYRAAAMLNMTGSGYVWLVGEREISGNALRYAPDGILGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFANYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGETEKPRGYQMSTRLKIVTIHQEPFVYVKPTLSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFSPFGRFKVNSEEEEEDALTLSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLAAFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKRHKDARRKQMQLAFAAVNVWRKNLQDRKSGRAEPDPKKKATFRAITSTLASSFKRRRSSKDTSTGGGRGALQNQKDTVLPRRAIEREEGQLQLCSRHRES,7.823908740944319
+Cn1cncc1-c1ccc2cnc(NC(=O)c3ccnc(c3)N3CC(F)(F)C3)cc2c1,MGLWALLPGWVSATLLLALAALPAALAANSSGRWWGIVNVASSTNLLTDSKSLQLVLEPSLQLLSRKQRRLIRQNPGILHSVSGGLQSAVRECKWQFRNRRWNCPTAPGPHLFGKIVNRGCRETAFIFAITSAGVTHSVARSCSEGSIESCTCDYRRRGPGGPDWHWGGCSDNIDFGRLFGREFVDSGEKGRDLRFLMNLHNNEAGRTTVFSEMRQECKCHGMSGSCTVRTCWMRLPTLRAVGDVLRDRFDGASRVLYGNRGSNRASRAELLRLEPEDPAHKPPSPHDLVYFEKSPNFCTYSGRLGTAGTAGRACNSSSPALDGCELLCCGRGHRTRTQRVTERCNCTFHWCCHVSCRNCTHTRVLHECL,6.301029995663981
+Cn1cc(cc(N)c1=O)-c1cccc(c1CO)-n1c(cc2cc(ccc2c1=O)C1CC1)C1CN(C1)C#N,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,8.585026652029182
+O=C(Nc1cc2cc(ccc2cn1)-c1cncs1)C1CNC1,MGLWALLPGWVSATLLLALAALPAALAANSSGRWWGIVNVASSTNLLTDSKSLQLVLEPSLQLLSRKQRRLIRQNPGILHSVSGGLQSAVRECKWQFRNRRWNCPTAPGPHLFGKIVNRGCRETAFIFAITSAGVTHSVARSCSEGSIESCTCDYRRRGPGGPDWHWGGCSDNIDFGRLFGREFVDSGEKGRDLRFLMNLHNNEAGRTTVFSEMRQECKCHGMSGSCTVRTCWMRLPTLRAVGDVLRDRFDGASRVLYGNRGSNRASRAELLRLEPEDPAHKPPSPHDLVYFEKSPNFCTYSGRLGTAGTAGRACNSSSPALDGCELLCCGRGHRTRTQRVTERCNCTFHWCCHVSCRNCTHTRVLHECL,5.034046110897937
+CC(C)NCC(O)COc1ccc2c(c1)oc(C)cc2=O,MEPHGNDSDFLLAPNGSRAPGHDITQERDEAWVVGMAILMSVIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGASHILMKMWNFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYVAITSPFKYQSLLTKNKARVVILMVWIVSGLTSFLPIQMHWYRATHKQAIDCYAKETCCDFFTNQAYAIASSIVSFYVPLVVMVFVYSRVFQVAKRQLQKIDKSEGRFHAQNLSQVEQDGRSGHGLRSSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIRANLIPKEVYILLNWLGYVNSAFNPLIYCRSPDFRIAFQELLCLRRSSSKTYGNGYSSNSNGRTDYTGEQSAYQLGQEKENELLCEEAPGMEGFVNCQGTVPSLSIDSQGRNCNTNDSPL,4.638272163982407
+COC1Cc2c(csc2-c2ccc(cc2)C#N)C2(CCN(Cc3ccccc3)CC2)O1,MQWAVGRRWLWVALFLAAVAVLTQIVWLWLGTQNFVFQREEIAQLARQYAGLDHELAFSKLIVELRRLHPVHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSPRHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLGFALADTVFSTQDFLTLFYTLRVYARALQLELTTYLFGQDP,9.602059991327963
+CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F,MGALARALLLPLLAQWLLRAAPELAPAPFTLPLRVAAATNRVVAPTPGPGTPAERHADGLALALEPALASPAGAANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVVEAVARASLIPEFSDGFWTGSQLACWTNSETPWSYFPKISIYLRDENSSRSFRITILPQLYIQPMMGAGLNYECYRFGISPSTNALVIGATVMEGFYVIFDRAQKRVGFAASPCAEIAGAAVSEISGPFSTEDVASNCVPAQSLSEPILWIVSYALMSVCGAILLVLIVLLLLPFRCQRRPRDPEVVNDESSLVRHRWK,7.7594507517174005
+Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccco1,MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS,7.431798275933005
+C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl,MEGGPAVCCQDPRAELVERVAAIDVTHLEEADGGPEPTRNGVDPPPRARAASVIPGSTSRLLPARPSLSARKLSLQERPAGSYLEAQAGPYATGPASHISPRAWRRPTIESHHVAISDAEDCVQLNQYKLQSEIGKGAYGVVRLAYNESEDRHYAMKVLSKKKLLKQYGFPRRPPPRGSQAAQGGPAKQLLPLERVYQEIAILKKLDHVNVVKLIEVLDDPAEDNLYLVFDLLRKGPVMEVPCDKPFSEEQARLYLRDVILGLEYLHCQKIVHRDIKPSNLLLGDDGHVKIADFGVSNQFEGNDAQLSSTAGTPAFMAPEAISDSGQSFSGKALDVWATGVTLYCFVYGKCPFIDDFILALHRKIKNEPVVFPEEPEISEELKDLILKMLDKNPETRIGVPDIKLHPWVTKNGEEPLPSEEEHCSVVEVTEEEVKNSVRLIPSWTTVILVKSMLRKRSFGNPFEPQARREERSMSAPGNLLVKEGFGEGGKSPELPGVQEDEAAS,5.0
+O=S1(=O)N(CCC2CCCNC2)c2ccccc2N1c1ccccc1,MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRDGDAQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI,7.522878745280337
+O=C(Nc1ccc(cc1C#N)-c1ncnc(Nc2ccc(cc2)N2CCOCC2)n1)C1CC1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,7.619788758288394
+CNc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(NC)c3)C2=O)c1,PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,8.309803919971486
+Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1,MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS,6.327902142064283
+CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,8.657577319177793
+N[C@H]1CC[C@@H](CC1)NC(=O)c1nnc[nH]1,MEPLKVEKFATAKRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRTMEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTHGREHSLIEDLILLLEECDANIRAS,4.784098186795968
+CCC(=O)[Se]CC(Cc1cnc(N)c(Cl)c1)C(O)=O,MLAFLILVTVTLASAHHSGEHFEGEKVFRVNVEDENDISLLHELASTRQIDFWKPDSVTQIKPHSTVDFRVKAEDILAVEDFLEQNELQYEVLINNLRSVLEAQFDSRVRTTGHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL,8.602059991327963
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,MKISLISAVSESGVIGSGPDIPWSVKGEQLLFKALTYNQWLLVGRKTFDSMGVLPNRKYAVVSKNGISSSNENVLVFPSIENALKELSKVTDHVYVSGGGQIYNSLIEKADIIHLSTVHVEVEGDIKFPIMPENFNLVFEQFFMSNINYTYQIWKKG,8.886056647693163
+CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1,MWKRSEQMKIKSGKCNMAAAMETEQLGVEIFETADCEENIESQDRPKLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSDRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQATLDYGMYSREEELLRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKVI,5.078938109209721
+Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,7.609064892896621
+CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(O)=O)ccc3C)c(C)c2)Oc2ccccc12,MNESYRCQTSTWVERGSSATMGAVLFGAGLLGNLLALVLLARSGLGSCRPGPLHPPPSVFYVLVCGLTVTDLLGKCLISPMVLAAYAQNQSLKELLPASGNQLCETFAFLMSFFGLASTLQLLAMAVECWLSLGHPFFYQRHVTLRRGVLVAPVVAAFCLAFCALPFAGFGKFVQYCPGTWCFIQMIHKERSFSVIGFSVLYSSLMALLVLATVVCNLGAMYNLYDMHRRQRHYPHRCSRDRAQSGSDYRHGSLHPLEELDHFVLLALMTVLFTMCSLPLIYRAYYGAFKLENKAEGDSEDLQALRFLSVISIVDPWIFIIFRTSVFRMLFHKVFTRPLIYRNWSSHSQQSNVESTL,7.508638306165727
+Cc1c(ccnc1C(F)F)-c1cnc(NCc2c3CCOc3ccc2F)n2cnnc12,MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,8.221848749616356
+CCN[C@@H](C)CNC(=O)c1cc(Cl)nc(c1)-c1cnn2ccc(nc12)-c1ccccc1,MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI,7.860120913598763
+C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O,MEPLFPASTPSWNASSPGAASGGGDNRTLVGPAPSAGARAVLVPVLYLLVCAAGLGGNTLVIYVVLRFAKMKTVTNIYILNLAVADVLYMLGLPFLATQNAASFWPFGPVLCRLVMTLDGVNQFTSVFCLTVMSVDRYLAVVHPLSSARWRRPRVAKLASAAAWVLSLCMSLPLLVFADVQEGGTCNASWPEPVGLWGAVFIIYTAVLGFFAPLLVICLCYLLIVVKVRAAGVRVGCVRRRSERKVTRMVLVVVLVFAGCWLPFFTVNIVNLAVALPQEPASAGLYFFVVILSYANSCANPVLYGFLSDNFRQSFQKVLCLRKGSGAKDADATEPRPDRIRQQQEATPPAHRAAANGLMQTSKL,6.0
+Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n2cc(nn2)-c2ccc(Cl)cc2)cc1,MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI,4.721246399047171
+Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)[nH]n1,MATGGRRGAAAAPLLVAVAALLLGAAGHLYPGEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNYIVLNKDDNEECGDICPGTAKGKTNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKCKNSRRQGCHQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPKVCHLLEGEKTIDSVTSAQELRGCTVINGSLIINIRGGNNLAAELEANLGLIEEISGYLKIRRSYALVSLSFFRKLRLIRGETLEIGNYSFYALDNQNLRQLWDWSKHNLTITQGKLFFHYNPKLCLSEIHKMEEVSGTKGRQERNDIALKTNGDQASCENELLKFSYIRTSFDKILLRWEPYWPPDFRDLLGFMLFYKEAPYQNVTEFDGQDACGSNSWTVVDIDPPLRSNDPKSQNHPGWLMRGLKPWTQYAIFVKTLVTFSDERRTYGAKSDIIYVQTDATNPSVPLDPISVSNSSSQIILKWKPPSDPNGNITHYLVFWERQAEDSELFELDYCLKGLKLPSRTWSPPFESEDSQKHNQSEYEDSAGECCSCPKTDSQILKELEESSFRKTFEDYLHNVVFVPRKTSSGTGAEDPRPSRKRRSLGDVGNVTVAVPTVAAFPNTSSTSVPTSPEEHRPFEKVVNKESLVISGLRHFTGYRIELQACNQDTPEERCSVAAYVSARTMPEAKADDIVGPVTHEIFENNVVHLMWQEPKEPNGLIVLYEVSYRRYGDEELHLCVSRKHFALERGCRLRGLSPGNYSVRIRATSLAGNGSWTEPTYFYVTDYLDVPSNIAKIIIGPLIFVFLFSVVIGSIYLFLRKRQPDGPLGPLYASSNPEYLSASDVFPCSVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENKAPESEELEMEFEDMENVPLDRSSHCQREEAGGRDGGSSLGFKRSYEEHIPYTHMNGGKKNGRILTLPRSNPS,5.300000202445418
+Fc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,6.619788758288394
+COc1cc2nc(cnc2cc1NCCN1CCOCC1)-c1ccc(CC(=O)Nc2cc(on2)C2(CC2)C(F)(F)F)c(F)c1,MPALARDGGQLPLLVVFSAMIFGTITNQDLPVIKCVLINHKNNDSSVGKSSSYPMVSESPEDLGCALRPQSSGTVYEAAAVEVDVSASITLQVLVDAPGNISCLWVFKHSSLNCQPHFDLQNRGVVSMVILKMTETQAGEYLLFIQSEATNYTILFTVSIRNTLLYTLRRPYFRKMENQDALVCISESVPEPIVEWVLCDSQGESCKEESPAVVKKEEKVLHELFGTDIRCCARNELGRECTRLFTIDLNQTPQTTLPQLFLKVGEPLWIRCKAVHVNHGFGLTWELENKALEEGNYFEMSTYSTNRTMIRILFAFVSSVARNDTGYYTCSSSKHPSQSALVTIVEKGFINATNSSEDYEIDQYEEFCFSVRFKAYPQIRCTWTFSRKSFPCEQKGLDNGYSISKFCNHKHQPGEYIFHAENDDAQFTKMFTLNIRRKPQVLAEASASQASCFSDGYPLPSWTWKKCSDKSPNCTEEITEGVWNRKANRKVFGQWVSSSTLNMSEAIKGFLVKCCAYNSLGTSCETILLNSPGPFPFIQDNISFYATIGVCLLFIVVLTLLICHKYKKQFRYESQLQMVQVTGSSDNEYFYVDFREYEYDLKWEFPRENLEFGKVLGSGAFGKVMNATAYGISKTGVSIQVAVKMLKEKADSSEREALMSELKMMTQLGSHENIVNLLGACTLSGPIYLIFEYCCYGDLLNYLRSKREKFHRTWTEIFKEHNFSFYPTFQSHPNSSMPGSREVQIHPDSDQISGLHGNSFHSEDEIEYENQKRLEEEEDLNVLTFEDLLCFAYQVAKGMEFLEFKSCVHRDLAARNVLVTHGKVVKICDFGLARDIMSDSNYVVRGNARLPVKWMAPESLFEGIYTIKSDVWSYGILLWEIFSLGVNPYPGIPVDANFYKLIQNGFKMDQPFYATEEIYIIMQSCWAFDSRKRPSFPNLTSFLGCQLADAEEAMYQNVDGRVSECPHTYQNRRPFSREMDLGLLSPQAQVEDS,8.301029995663981
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,7.327902142064282
+COc1cc2c(nc(nc2cc1OCCO)-c1cc(OCC2CC2)cc(OCC2CC2)c1)-c1cc(OCC2CC2)cc(OCC2CC2)c1,MKKSRSVMAVTADDNLKDYFECSLSKSYSSSSYTLGIDLWRGRRCCSGNLQLPPLSQRQSERARTPEGDGISRPTTLPLTTLPSIAITTVSQECFDVENGPSPGRSPLDPQASSSSGLVLHAAFPGHSQRRESFLYRSDSDYDLSPKAMSRNSSLPSEQHGDDLIVTPFAQVLASLRIVRNNFTLLTNLHGAPNKRSPAASQAPVTRVSLQEESYQKLAMETLEELDWCLDQLETIQTYRSVSEMASNKFKRMLNRELTHLSEMSRSGNQVSEYISNTFLDKQNDVEIPSPTQKDREKKKKQQLMTQISGVKKLMHSSSLNNTSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFKISSDTFVTYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFQNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQSPSPPLDERSRDCQGLMEKFQFELTLEEEDSEGPEKEGEGPNYFSSTKTLCVIDPENRDSLEETDIDIATEDKSLIDT,4.657577319177793
+CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N,MDERLSLLRSPPPPSARHRAHPPQRPASSGGAHTLVNHGYAEPAAGRELPPDMTVVPGDHLLEPEVADGGGAPPQGGCGGGGCDRYEPLPPSLPAAGEQDCCGERVVINISGLRFETQLKTLCQFPETLLGDPKRRMRYFDPLRNEYFFDRNRPSFDAILYYYQSGGRIRRPVNVPIDIFSEEIRFYQLGEEAMEKFREDEGFLREEERPLPRRDFQRQVWLLFEYPESSGPARGIAIVSVLVILISIVIFCLETLPEFRDEKDYPASTSQDSFEAAGNSTSGSRAGASSFSDPFFVVETLCIIWFSFELLVRFFACPSKATFSRNIMNLIDIVAIIPYFITLGTELAERQGNGQQAMSLAILRVIRLVRVFRIFKLSRHSKGLQILGQTLKASMRELGLLIFFLFIGVILFSSAVYFAEADDPTSGFSSIPDAFWWAVVTMTTVGYGDMHPVTIGGKIVGSLCAIAGVLTIALPVPVIVSNFNYFYHRETEGEEQSQYMHVGSCQHLSSSAEELRKARSNSTLSKSEYMVIEEGGMNHSAFPQTPFKTGNSTATCTTNNNPNSCVNIKKIFTDV,5.899629454882437
+C[C@@H]1C[C@H](CN(C1)C(=O)C=C)Nc1ncnc2[nH]ccc12,MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKASGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGLRKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQRPGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIMDLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVDISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFCKEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNPLGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPKEKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCRHEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQEFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGADGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFSGVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSLISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS,7.747146969020107
+C[C@H]1CC[C@H](Cn2c(cc3nc(nc(-c4cncc(Cl)c4)c23)C(O)=O)C(C)(F)c2ncccc2F)CC1,SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSEN,8.096910013008056
+CCCCn1c2ccc(cc2c2cc(Cl)ccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F,MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDWVIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,6.167491087293763
+CN(C)C1(CC2(C1)CN(C(=O)N2CC1CC1)c1cnc(cc1C)C#N)c1cccc(F)c1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,5.876148359032914
+CC(=O)Nc1c(C#N)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,6.142667503568731
+CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3,MSLPSRQTAIIVNPPPPEYINTKKNGRLTNQLQYLQKVVLKDLWKHSFSWPFQRPVDAVKLQLPDYYTIIKNPMDLNTIKKRLENKYYAKASECIEDFNTMFSNCYLYNKPGDDIVLMAQALEKLFMQKLSQMPQEEQVVGVKERIKKGTQQNIAVSSAKEKSSPSATEKVFKQQEIPSVFPKTSISPLNVVQGASVNSSSQTAAQVTKGVKRKADTTTPATSAVKASSEFSPTFTEKSVALPPIKENMPKNVLPDSQQQYNVVKTVKVTEQLRHCSEILKEMLAKKHFSYAWPFYNPVDVNALGLHNYYDVVKNPMDLGTIKEKMDNQEYKDAYKFAADVRLMFMNCYKYNPPDHEVVTMARMLQDVFETHFSKIPIEPVESMPLCYIKTDITETTGRENTNEASSEGNSSDDSEDERVKRLAKLQEQLKAVHQQLQVLSQVPFRKLNKKKEKSKKEKKKEKVNNSNENPRKMCEQMRLKEKSKRNQPKKRKQQFIGLKSEDEDNAKPMNYDEKRQLSLNINKLPGDKLGRVVHIIQSREPSLSNSNPDEIEIDFETLKASTLRELEKYVSACLRKRPLKPPAKKIMMSKEELHSQKKQELEKRLLDVNNQLNSRKRQTKSDKTQPSKAVENVSRLSESSSSSSSSSESESSSSDLSSSDSSDSESEMFPKFTEVKPNDSPSKENVKKMKNECIPPEGRTGVTQIGYCVQDTTSANTTLVHQTTPSHVMPPNHHQLAFNYQELEHLQTVKNISPLQILPPSGDSEQLSNGITVMHPSGDSDTTMLESECQAPVQKDIKIKNADSWKSLGKPVKPSGVMKSSDELFNQFRKAAIEKEVKARTQELIRKHLEQNTKELKASQENQRDLGNGLTVESFSNKIQNKCSGEEQKEHQQSSEAQDKSKLWLLKDRDLARQKEQERRRREAMVGTIDMTLQSDIMTMFENNFD,6.161150909262744
+CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccco1,MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED,7.431798275933005
+COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C,MATAGGGSGADPGSRGLLRLLSFCVLLAGLCRGNSVERKIYIPLNKTAPCVRLLNATHQIGCQSSISGDTGVIHVVEKEEDLQWVLTDGPNPPYMVLLESKHFTRDLMEKLKGRTSRIAGLAVSLTKPSPASGFSPSVQCPNDGFGVYSNSYGPEFAHCREIQWNSLGNGLAYEDFSFPIFLLEDENETKVIKQCYQDHNLSQNGSAPTFPLCAMQLFSHMHAVISTATCMRRSSIQSTFSINPEIVCDPLSDYNVWSMLKPINTTGTLKPDDRVVVAATRLDSRSFFWNVAPGAESAVASFVTQLAAAEALQKAPDVTTLPRNVMFVFFQGETFDYIGSSRMVYDMEKGKFPVQLENVDSFVELGQVALRTSLELWMHTDPVSQKNESVRNQVEDLLATLEKSGAGVPAVILRRPNQSQPLPPSSLQRFLRARNISGVVLADHSGAFHNKYYQSIYDTAENINVSYPEWLSPEEDLNFVTDTAKALADVATVLGRALYELAGGTNFSDTVQADPQTVTRLLYGFLIKANNSWFQSILRQDLRSYLGDGPLQHYIAVSSPTNTTYVVQYALANLTGTVVNLTREQCQDPSKVPSENKDLYEYSWVQGPLHSNETDRLPRCVRSTARLARALSPAFELSQWSSTEYSTWTESRWKDIRARIFLIASKELELITLTVGFGILIFSLIVTYCINAKADVLFIAPREPGAVSY,6.657577319177793
+F[C@@H]1CCN(C1)c1cc(F)ccc1Nc1c(F)cc(cc1F)S(=O)(=O)Nc1cscn1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,6.0
+CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,8.522878745280337
+Fc1cc(F)c(=O)n(c1)-c1ccc(cc1)N1CCN(CCc2c[nH]c3ccc(cc23)C#N)CC1,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,7.167491087293763
+Cc1ncc(NC(=O)c2ccccc2)cc1-c1cc(N2CCOCC2)n(C)c(=O)c1,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,6.698970004336019
+CC(C)(OCc1cc(-c2cccc(Cl)c2)n(Cc2ccccc2Cl)n1)C(O)=O,MGGAVVDEGPTGVKAPDGGWGWAVLFGCFVITGFSYAFPKAVSVFFKELIQEFGIGYSDTAWISSILLAMLYGTGPLCSVCVNRFGCRPVMLVGGLFASLGMVAASFCRSIIQVYLTTGVITGLGLALNFQPSLIMLNRYFSKRRPMANGLAAAGSPVFLCALSPLGQLLQDRYGWRGGFLILGGLLLNCCVCAALMRPLVVTAQPGSGPPRPSRRLLDLSVFRDRGFVLYAVAASVMVLGLFVPPVFVVSYAKDLGVPDTKAAFLLTILGFIDIFARPAAGFVAGLGKVRPYSVYLFSFSMFFNGLADLAGSTAGDYGGLVVFCIFFGISYGMVGALQFEVLMAIVGTHKFSSAIGLVLLMEAVAVLVGPPSGGKLLDATHVYMYVFILAGAEVLTSSLILLLGNFFCIRKKPKEPQPEVAAAEEEKLHKPPADSGVDLREVEHFLKAEPEKNGEVVHTPETSV,7.6777807052660805
+O=C(OC1CCOC1=O)c1ccc(s1)-c1nc2ccccc2s1,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,5.0227795533646145
+CC(C)CNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(n3)C(F)(F)F)c2)C1,MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYELMKAFIFKYSAKTGLTKLIDASRVSETEYSALEQSTK,6.714442690992226
+Cc1[nH]c(C=C2C(=O)NN=C2N)c(C)c1CCO,MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLLGTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRRNNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKIWLPAT,6.400116927926312
+Cn1cc(cn1)-c1cnc2c(cnn2c1)-c1csc(c1)C(=O)NCC(F)(F)F,MVSRDQAHLGPKYVGLWDFKSRTDEELSFRAGDVFHVARKEEQWWWATLLDEAGGAVAQGYVPHNYLAERETVESEPWFFGCISRSEAVRRLQAEGNATGAFLIRVSEKPSADYVLSVRDTQAVRHYKIWRRAGGRLHLNEAVSFLSLPELVNYHRAQSLSHGLRLAAPCRKHEPEPLPHWDDWERPREEFTLCRKLGSGYFGEVFEGLWKDRVQVAIKVISRDNLLHQQMLQSEIQAMKKLRHKHILALYAVVSVGDPVYIITELMAKGSLLELLRDSDEKVLPVSELLDIAWQVAEGMCYLESQNYIHRDLAARNILVGENTLCKVGDFGLARLIKEDVYLSHDHNIPYKWTAPEALSRGHYSTKSDVWSFGILLHEMFSRGQVPYPGMSNHEAFLRVDAGYRMPCPLECPPSVHKLMLTCWCRDPEQRPCFKALRERLSSFTSYENPT,4.0
+N[C@]1(CN(C[C@@H]1CCCB(O)O)C(=O)C1Cc2ccccc2CN1)C(O)=O,MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK,6.0
+Fc1ccccc1C1=NC(NC(=O)c2ccccc2)C(=O)Nc2ccccc12,MELLKLNRSVQGTGPGPGASLCRPGAPLLNSSSVGNLSCEPPRIRGAGTRELELAIRITLYAVIFLMSVGGNMLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIVATWLLSGLLMVPYPVYTVVQPVGPRVLQCVHRWPSARVRQTWSVLLLLLLFFIPGVVMAVAYGLISRELYLGLRFDGDSDSDSQSRVRNQGGLPGAVHQNGRCRPETGAVGEDSDGCYVQLPRSRPALELTALTAPGPGSGSRPTQAKLLAKKRVVRMLLVIVVLFFLCWLPVYSANTWRAFDGPGAHRALSGAPISFIHLLSYASACVNPLVYCFMHRRFRQACLETCARCCPRPPRARPRALPDEDPPTPSIASLSRLSYTTISTLGPG,4.552841968657781
+CC(=O)N1N=C(CC1c1cccc(OS(N)(=O)=O)c1)c1ccc(Cl)cc1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,7.481486060122112
+CCc1nn(CCCC(=O)NCc2ccccc2Br)c(=O)c2cc3occc3n12,MKLLVLAVLLTVAAADSGISPRAVWQFRKMIKCVIPGSDPFLEYNNYGCYCGLGGSGTPVDELDKCCQTHDNCYDQAKKLDSCKFLLDNPYTHTYSYSCSGSAITCSSKNKECEAFICNCDRNAAICFSKAPYNKAHKNLDTKKYCQS,4.698970004336019
+Cn1nc2CCc3cnc(Nc4cccc5cc(sc45)C(O)=O)nc3-c2c1Cc1ccccc1,MKSGSGGGSPTSLWGLLFLSAALSLWPTSGEICGPGIDIRNDYQQLKRLENCTVIEGYLHILLISKAEDYRSYRFPKLTVITEYLLLFRVAGLESLGDLFPNLTVIRGWKLFYNYALVIFEMTNLKDIGLYNLRNITRGAIRIEKNADLCYLSTVDWSLILDAVSNNYIVGNKPPKECGDLCPGTMEEKPMCEKTTINNEYNYRCWTTNRCQKMCPSTCGKRACTENNECCHPECLGSCSAPDNDTACVACRHYYYAGVCVPACPPNTYRFEGWRCVDRDFCANILSAESSDSEGFVIHDGECMQECPSGFIRNGSQSMYCIPCEGPCPKVCEEEKKTKTIDSVTSAQMLQGCTIFKGNLLINIRRGNNIASELENFMGLIEVVTGYVKIRHSHALVSLSFLKNLRLILGEEQLEGNYSFYVLDNQNLQQLWDWDHRNLTIKAGKMYFAFNPKLCVSEIYRMEEVTGTKGRQSKGDINTRNNGERASCESDVLHFTSTTTSKNRIIITWHRYRPPDYRDLISFTVYYKEAPFKNVTEYDGQDACGSNSWNMVDVDLPPNKDVEPGILLHGLKPWTQYAVYVKAVTLTMVENDHIRGAKSEILYIRTNASVPSIPLDVLSASNSSSQLIVKWNPPSLPNGNLSYYIVRWQRQPQDGYLYRHNYCSKDKIPIRKYADGTIDIEEVTENPKTEVCGGEKGPCCACPKTEAEKQAEKEEAEYRKVFENFLHNSIFVPRPERKRRDVMQVANTTMSSRSRNTTAADTYNITDPEELETEYPFFESRVDNKERTVISNLRPFTLYRIDIHSCNHEAEKLGCSASNFVFARTMPAEGADDIPGPVTWEPRPENSIFLKWPEPENPNGLILMYEIKYGSQVEDQRECVSRQEYRKYGGAKLNRLNPGNYTARIQATSLSGNGSWTDPVFFYVQAKTGYENFIHLIIALPVAVLLIVGGLVIMLYVFHRKRNNSRLGNGVLYASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENKLPEPEELDLEPENMESVPLDPSASSSSLPLPDRHSGHKAENGPGPGVLVLRASFDERQPYAHMNGGRKNERALPLPQSSTC,7.026872146400302
+CCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(n1)-c1ccccc1O)C(C)C(=O)NC1CCCCN(O)C1=O,MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFSSPDGTTDDPLGGHTVWQVVFIAFLTGILALVTIIGNILVIVSFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLAIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAETENFVHPTGSSRSCSSYELQQQSMKRSNRRKYGRCHFWFTTKSWKPSSEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSTILNSTKLPSSDNLQVPEEELGMVDLERKADKLQAQKSVDDGGSFPKSFSKLPIQLESAVDTAKTSDVNSSVGKSTATLPLSFKEATLAKRFALKTRSQITKRKRMSLVKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTFWNLGYWLCYINSTVNPVCYALCNKTFRTTFKMLLLCQCDKKKRRKQQYQQRQSVIFHKRAPEQAL,6.638272163982407
+Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,7.795880017344075
+CC[C@H](C)n1c2nc(ncc2nc(NCc2ccc(nc2)S(C)(=O)=O)c1=O)-c1c(C)ncnc1C1CC1,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,6.576754126063192
+COC(=O)[C@H]([C@@H]1CCCCN1)c1ccc(OC)c(OC)c1,MSKSKCSVGPMSSVVAPAKESNAVGPREVELILVKEQNGVQLTNSTLINPPQTPVEAQERETWSKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPVLKGVGFTVILISFYVGFFYNVIIAWALHYFFSSFTMDLPWIHCNNTWNSPNCSDAHASNSSDGLGLNDTFGTTPAAEYFERGVLHLHQSRGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAMDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIITTSINSLTSFSSGFVVFSFLGYMAQKHNVPIRDVATDGPGLIFIIYPEAIATLPLSSAWAAVFFLMLLTLGIDSAMGGMESVITGLVDEFQLLHRHRELFTLGIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVQQFSDDIKQMTGQRPNLYWRLCWKLVSPCFLLYVVVVSIVTFRPPHYGAYIFPDWANALGWIIATSSMAMVPIYATYKFCSLPGSFREKLAYAITPEKDHQLVDRGEVRQFTLRHWLLL,5.7544873321858505
+Fc1ccc(cc1)N1CCN(Cc2cn(CN3CCN(CC3)c3ccc(F)cc3)c3ccccc23)CC1,MQWAVGRRWLWVALFLAAVAVLTQIVWLWLGTQNFVFQREEIAQLARQYAGLDHELAFSKLIVELRRLHPVHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSPRHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLGFALADTVFSTQDFLTLFYTLRVYARALQLELTTYLFGQDP,5.570247719997592
+Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(n2)N2CCOCC2)c(=O)[nH]1,MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDWIFHTIKQHALN,8.130768280269024
+CCOC(=O)c1s\c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C,MSGLGENLDPLASDSRKRKLPCDTPGQGLTCSGEKRRREQESKYIEELAELISANLSDIDNFNVKPDKCAILKETVRQIRQIKEQGKTISNDDDVQKADVSSTGQGVIDKDSLGPLLLQALDGFLFVVNRDGNIVFVSENVTQYLQYKQEDLVNTSVYNILHEEDRKDFLKNLPKSTVNGVSWTNETQRQKSHTFNCRMLMKTPHDILEDINASPEMRQRYETMQCFALSQPRAMMEEGEDLQSCMICVARRITTGERTFPSNPESFITRHDLSGKVVNIDTNSLRSSMRPGFEDIIRRCIQRFFSLNDGQSWSQKRHYQEAYLNGHAETPVYRFSLADGTIVTAQTKSKLFRNPVTNDRHGFVSTHFLQREQNGYRPNPNPVGQGIRPPMAGCNSSVGGMSMSPNQGLQMPSSRAYGLADPSTTGQMSGARYGGSSNIASLTPGPGMQSPSSYQNNNYGLNMSSPPHGSPGLAPNQQNIMISPRNRGSPKIASHQFSPVAGVHSPMASSGNTGNHSFSSSSLSALQAISEGVGTSLLSTLSSPGPKLDNSPNMNITQPSKVSNQDSKSPLGFYCDQNPVESSMCQSNSRDHLSDKESKESSVEGAENQRGPLESKGHKKLLQLLTCSSDDRGHSSLTNSPLDSSCKESSVSVTSPSGVSSSTSGGVSSTSNMHGSLLQEKHRILHKLLQNGNSPAEVAKITAEATGKDTSSITSCGDGNVVKQEQLSPKKKENNALLRYLLDRDDPSDALSKELQPQVEGVDNKMSQCTSSTIPSSSQEKDPKIKTETSEEGSGDLDNLDAILGDLTSSDFYNNSISSNGSHLGTKQQVFQGTNSLGLKSSQSVQSIRPPYNRAVSLDSPVSVGSSPPVKNISAFPMLPKQPMLGGNPRMMDSQENYGSSMGGPNRNVTVTQTPSSGDWGLPNSKAGRMEPMNSNSMGRPGGDYNTSLPRPALGGSIPTLPLRSNSIPGARPVLQQQQQMLQMRPGEIPMGMGANPYGQAAASNQLGSWPDGMLSMEQVSHGTQNRPLLRNSLDDLVGPPSNLEGQSDERALLDQLHTLLSNTDATGLEEIDRALGIPELVNQGQALEPKQDAFQGQEAAVMMDQKAGLYGQTYPAQGPPMQGGFHLQGQSPSFNSMMNQMNQQGNFPLQGMHPRANIMRPRTNTPKQLRMQLQQRLQGQQFLNQSRQALELKMENPTAGGAAVMRPMMQPQVSSQQGFLNAQMVAQRSRELLSHHFRQQRVAMMMQQQQQQQQQQQQQQQQQQQQQQQQQQQQQTQAFSPPPNVTASPSMDGLLAGPTMPQAPPQQFPYQPNYGMGQQPDPAFGRVSSPPNAMMSSRMGPSQNPMMQHPQAASIYQSSEMKGWPSGNLARNSSFSQQQFAHQGNPAVYSMVHMNGSSGHMGQMNMNPMPMSGMPMGPDQKYC,4.303905840004776
+CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O,MCNKNNTFEKNLDISHKPEPLILFNKDNNIWNSKYFRIPNIQLLNDGTILTFSDIRYNGPDDHAYIDIASARSTDFGKTWSYNIAMKNNRIDSTYSRVMDSTTVITNTGRIILIAGSWNTNGNWAMTTSTRRSDWSVQMIYSDDNGLTWSNKIDLTKDSSKVKNQPSNTIGWLGGVGSGIVMDDGTIVMPAQISLRENNENNYYSLIIYSKDNGETWTMGNKVPNSNTSENMVIELDGALIMSTRYDYSGYRAAYISHDLGTTWEIYEPLNGKILTGKGSGCQGSFIKATTSNGHRIGLISAPKNTKGEYIRDNIAVYMIDFDDLSKGVQEICIPYPEDGNKLGGGYSCLSFKNNHLGIVYEANGNIEYQDLTPYYSLINKQ,7.920818753952375
+CNC(=O)CN1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1,APYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS,6.847711655616943
+CC1Cc2cc(OC3CCOCC3)ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F,MDVTSQARGVGLEMYPGTAQPAAPNTTSPELNLSHPLLGTALANGTGELSEHQQYVIGLFLSCLYTIFLFPIGFVGNILILVVNISFREKMTIPDLYFINLAVADLILVADSLIEVFNLHERYYDIAVLCTFMSLFLQVNMYSSVFFLTWMSFDRYIALARAMRCSLFRTKHHARLSCGLIWMASVSATLVPFTAVHLQHTDEACFCFADVREVQWLEVTLGFIVPFAIIGLCYSLIVRVLVRAHRHRGLRPRRQKALRMILAVVLVFFVCWLPENVFISVHLLQRTQPGAAPCKQSFRHAHPLTGHIVNLAAFSNSCLNPLIYSFLGETFRDKLRLYIEQKTNLPALNRFCHAALKAVIPDSTEQSDVRFSSAV,7.603800652904264
+CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)[C@@H]2CCCC[C@@H]2N(Cc2ccc(F)cc2)C1=O,MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRGRRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLGKVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLALLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWVALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVTLQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLAYYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSWHINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRSDQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLNNTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSGPWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRPELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVLLLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKGRLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLARLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLMVLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWPRAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEGRGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSVVIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTATKQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSPLTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVAGALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLIAFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDVWDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVKNGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFHYVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQLPCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHVSPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKKFPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSVSSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDLSDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSVGVGIYLLPNR,7.133712660915805
+COc1ccc(NS(=O)(=O)c2cccc(\C=C\C(=O)NO)c2)cc1,MGTALVYHEDMTATRLLWDDPECEIERPERLTAALDRLRQRGLEQRCLRLSAREASEEELGLVHSPEYVSLVRETQVLGKEELQALSGQFDAIYFHPSTFHCARLAAGAGLQLVDAVLTGAVQNGLALVRPPGHHGQRAAANGFCVFNNVAIAAAHAKQKHGLHRILVVDWDVHHGQGIQYLFEDDPSVLYFSWHRYEHGRFWPFLRESDADAVGRGQGLGFTVNLPWNQVGMGNADYVAAFLHLLLPLAFEFDPELVLVSAGFDSAIGDPEGQMQATPECFAHLTQLLQVLAGGRVCAVLEGGYHLESLAESVCMTVQTLLGDPAPPLSGPMAPCQSALESIQSARAAQAPHWKSLQQQDVTAVPMSPSSHSPEGRPPPLLPGGPVCKAAASAPSSLLDQPCLCPAPSVRTAVALTTPDITLVLPPDVIQQEASALREETEAWARPHESLAREEALTALGKLLYLLDGMLDGQVNSGIAATPASAAAATLDVAVRRGLSHGAQRLLCVALGQLDRPPDLAHDGRSLWLNIRGKEAAALSMFHVSTPLPVMTGGFLSCILGLVLPLAYGFQPDLVLVALGPGHGLQGPHAALLAAMLRGLAGGRVLALLEENSTPQLAGILARVLNGEAPPSLGPSSVASPEDVQALMYLRGQLEPQWKMLQCHPHLVA,7.886056647693163
+O=S1(=O)Oc2ccc(OCC#C)cc2C=C1,MPRRSLHAAAVLLLVILKEQPSSPAPVNGSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQVQVCTAAGLSLGIILSLALAGILGICIVVVVSIWLFRRKSIKKGDNKGVIYKPATKMETEAHA,7.346787486224656
+Cc1nn(-c2ccccn2)c2ncc(cc12)C(=O)c1cc(Cl)ccc1O,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK,7.096910013008056
+CN[C@]1(CC[C@]2(CN(C(=O)N2CC2(O)CCC2)c2ccc(cc2OC)C#N)CC1)c1ccccc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,7.585026652029182
+COc1ccc(NC(=O)c2cn(CCCCC(=O)NO)c3ccc(F)cc3c2=O)cc1OC,MTSTGQDSTTTRQRRSRQNPQSPPQDSSVTSKRNIKKGAVPRSIPNLAEVKKKGKMKKLGQAMEEDLIVGLQGMDLNLEAEALAGTGLVLDEQLNEFHCLWDDSFPEGPERLHAIKEQLIQEGLLDRCVSFQARFAEKEELMLVHSLEYIDLMETTQYMNEGELRVLADTYDSVYLHPNSYSCACLASGSVLRLVDAVLGAEIRNGMAIIRPPGHHAQHSLMDGYCMFNHVAVAARYAQQKHRIRRVLIVDWDVHHGQGTQFTFDQDPSVLYFSIHRYEQGRFWPHLKASNWSTTGFGQGQGYTINVPWNQVGMRDADYIAAFLHVLLPVALEFQPQLVLVAAGFDALQGDPKGEMAATPAGFAQLTHLLMGLAGGKLILSLEGGYNLRALAEGVSASLHTLLGDPCPMLESPGAPCRSAQASVSCALEALEPFWEVLVRSTETVERDNMEEDNVEESEEEGPWEPPVLPILTWPVLQSRTGLVYDQNMMNHCNLWDSHHPEVPQRILRIMCRLEELGLAGRCLTLTPRPATEAELLTCHSAEYVGHLRATEKMKTRELHRESSNFDSIYICPSTFACAQLATGAACRLVEAVLSGEVLNGAAVVRPPGHHAEQDAACGFCFFNSVAVAARHAQTISGHALRILIVDWDVHHGNGTQHMFEDDPSVLYVSLHRYDHGTFFPMGDEGASSQIGRAAGTGFTVNVAWNGPRMGDADYLAAWHRLVLPIAYEFNPELVLVSAGFDAARGDPLGGCQVSPEGYAHLTHLLMGLASGRIILILEGGYNLTSISESMAACTRSLLGDPPPLLTLPRPPLSGALASITETIQVHRRYWRSLRVMKVEDREGPSSSKLVTKKAPQPAKPRLAERMTTREKKVLEAGMGKVTSASFGEESTPGQTNSETAVVALTQDQPSEAATGGATLAQTISEAAIGGAMLGQTTSEEAVGGATPDQTTSEETVGGAILDQTTSEDAVGGATLGQTTSEEAVGGATLAQTTSEAAMEGATLDQTTSEEAPGGTELIQTPLASSTDHQTPPTSPVQGTTPQISPSTLIGSLRTLELGSESQGASESQAPGEENLLGEAAGGQDMADSMLMQGSRGLTDQAIFYAVTPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPHPH,6.638272163982407
+COc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2OCOc2c1,MRVKEKYQHLWRWGWKWGTMLLGILMICSATEKLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEVVLVNVTENFNMWKDDMVEQMHEDIISLWDQSLKPCVKLTPLCVSLKCTDLKNDTNTNSSSGRMIMEKGEIKNCSFNISTSIRDKVQKEYAFFYKLDIVPIDNTSYRLISCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEDVVIRSANFTDNAKTIIVQLNTSVEINCTRPNNNTRKSIRIQRGPGRAFVTIGKIGNMRQAHCNISRAKWNATLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTEGSNNTEGSDTITLPCRIKQFINMWQEVGKAMYAPPISGQIRCSSNITGLLLTRDGGNNNNGSEIFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKAKRRVVQREKRAVGIGALFLGFLGAAGSTMGAASMTLTVQARQLLSDIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARILAVERYLKDQQLLGIWGCSGKLICTTAVPWNASWSNKSLEQIWNNMTWMEWDREINNYTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWFNITNWLWYIKLFIMIVGGLVGLRIVFAVLSIVNRVRQGYSPLSFQTHLPIPRGPDRPEGIEEEGGERGRDRSIRLVNGSLALIWDDLRSLCLFSYHRLRDLLLIVTRIVELLGRRGWEALKYWWNLLQYWSQELKNSAVNLLNATAIAVAEGTDRVIEVLQAAYRAIRHIPRRIRQGLERILL,6.259637310505756
+COC(C)N[Pt](Cl)(Cl)NC(C)OC,MAIDENKQKALAAALGQIEKQFGKGSIMRLGEDRSMDVETISTGSLSLDIALGAGGLPMGRIVEIYGPESSGKTTLTLQVIAAAQREGKTCAFIDAEHALDPIYARKLGVDIDNLLCSQPDTGEQALEICDALARSGAVDVIVVDSVAALTPKAEIEGEIGDSHMGLAARMMSQAMRKLAGNLKQSNTLLIFINQIRMKIGVMFGNPETTTGGNALKFYASVRLDIRRIGAVKEGENVVGSETRVKVVKNKIAAPFKQAEFQILYGEGINFYGELVDLGVKEKLIEKAGAWYSYKGEKIGQGKANATAWLKDNPETAKEIEKKVRELLLSNPNSTPDFSVDDSEGVAETNEDF,3.6989700043360187
+CC[C@@]12C[C@@](C)(O)[C@@](O)(C[C@H]1CCc1cc(O)ccc21)c1nccs1,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,7.080921907623926
+NS(=O)(=O)c1ccc(cc1)C(=O)NNC(=O)Nc1ccc(Oc2ccccc2)cc1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,8.102372908709558
+CN1CC2C(C(=O)N(C)C2=O)C11C(=O)c2ccccc2C1=O,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,8.67778070526608
+Oc1cc(OCC(=O)OCc2cc(-c3cccc(F)c3)n(n2)-c2ccccc2)cc2oc(cc(=O)c12)-c1ccccc1,MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRSNLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQELVGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL,4.364516253185088
+Cn1cc(cn1)-c1cc(-c2ccc(nc2)N2CCC3(CN(C3)C(=O)C3CCCC3)CC2)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,8.10790539730952
+Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F,MDKYDVIKAIGQGAFGKAYLAKGKSDSKHCVIKEINFEKMPIQEKEASKKEVILLEKMKHPNIVAFFNSFQENGRLFIVMEYCDGGDLMKRINRQRGVLFSEDQILGWFVQISLGLKHIHDRKILHRDIKAQNIFLSKNGMVAKLGDFGIARVLNNSMELARTCIGTPYYLSPEICQNKPYNNKTDIWSLGCVLYELCTLKHPFEGNNLQQLVLKICQAHFAPISPGFSRELHSLISQLFQVSPRDRPSINSILKRPFLENLIPKYLTPEVIQEEFSHMLICRAGAPASRHAGKVVQKCKIQKVRFQGKCPPRSRISVPIKRNAILHRNEWRPPAGAQKARSIKMIERPKIAAVCGHYDYYYAQLDMLRRRAHKPSYHPIPQENTGVEDYGQETRHGPSPSQWPAEYLQRKFEAQQYKLKVEKQLGLRPSSAEPNYNQRQELRSNGEEPRFQELPFRKNEMKEQEYWKQLEEIRQQYHNDMKEIRKKMGREPEENSKISHKTYLVKKSNLPVHQDASEGEAPVQMEFRSCCPGWSAMARSWLTATSASQDIEKDLKQMRLQNTKESKNPEQKYKAKKGVKFEINLDKCISDENILQEEEAMDIPNETLTFEDGMKFKEYECVKEHGDYTDKAFEKLHCPEAGFSTQTVAAVGNRRQWDGGAPQTLLQMMAVADITSTCPTGPDSESVLSVSRQEGKTKDPYSPVLILM,5.0
+Cc1cccc(CN2CCCn3c2nc2n(C)c(=O)n(C)c(=O)c32)c1,MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED,5.718966632752272
+O=C(NC1CCOCC1)c1cc(cs1)[C@@H]1C[C@H]1NC1CCC1,SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAM,6.698970004336019
+Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12,MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCPSNSSQRVPLQAQKLVSSHKPVQNQKQKQLQATSVPHPVSRPLNNTQKSKQPLPSAPENNPEEELASKQKNEESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNCQNKESASKQS,5.320572103387881
+NS(=O)(=O)c1cc(c(NC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)cc1Cl)S(N)(=O)=O,MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR,6.978810700930062
+Cl.NC(=N)NC(=N)NCCc1ccc(cc1)S(N)(=O)=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,7.698970004336019
+Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1,MWNSSDANFSCYHESVLGYRYVAVSWGVVVAVTGTVGNVLTLLALAIQPKLRTRFNLLIANLTLADLLYCTLLQPFSVDTYLHLHWRTGATFCRVFGLLLFASNSVSILTLCLIALGRYLLIAHPKLFPQVFSAKGIVLALVSTWVVGVASFAPLWPIYILVPVVCTCSFDRIRGRPYTTILMGIYFVLGLSSVGIFYCLIHRQVKRAAQALDQYKLRQASIHSNHVARTDEAMPGRFQELDSRLASGGPSEGISSEPVSAATTQTLEGDSSEVGDQINSKRAKQMAEKSPPEASAKAQPIKGARRAPDSSSEFGKVTRMCFAVFLCFALSYIPFLLLNILDARVQAPRVVHMLAANLTWLNGCINPVLYAAMNRQFRQAYGSILKRGPRSFHRLH,6.204119982655925
+COc1ccc(Cl)cc1C(=O)N1CCN(C(C)C1)c1ncnc2sc3CCCc3c12,MKWVWALLLLAALGSGRAERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDETGQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQKIVRQRQEELCLARQYRLIVHNGYCDGRSERNLL,6.080921907623926
+Nc1ccc(cn1)C(O)=O,MWRVRKRGYFGIWSFPLIIAAVCAQSVNDPSNMSLVKETVDRLLKGYDIRLRPDFGGPPVAVGMNIDIASIDMVSEVNMDYTLTMYFQQAWRDKRLSYNVIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGDDNAVTGVTKIELPQFSIVDYKLITKKVVFSTGSYPRLSLSFKLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFMALLEYALVNYIFFGRGPQRQKKAAEKAASANNEKMRLDVNKIFYKDIKQNGTQYRSLWDPTGNLSPTRRTTNYDFSLYTMDPHENILLSTLEIKNEMATSEAVMGLGDPRSTMLAYDASSIQYRKAGLPRHSFGRNALERHVAQKKSRLRRRASQLKITIPDLTDVNAIDRWSRIFFPVVFSFFNIVYWLYYVN,3.4999996786570646
+Cc1nsc(n1)-c1nnc2[C@@H](CCO)N(CCn12)C(=O)c1ccc(F)cc1,MATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS,7.136677139879544
+COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1,MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS,6.913640169325252
+CNC(=O)c1cccc(Nc2nc(ncc2F)N2CC(C2)Oc2ccc(F)cc2)c1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,6.468521082957745
+CCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC,MPSYTVTVATGSQWFAGTDDYIYLSLIGSAGCSEKHLLDKAFYNDFERGGRDSYDVTVDEELGEIYLVKIEKRKYRLHDDWYLKYITLKTPHDYIEFPCYRWITGEGEIVLRDGCAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWHDFADFEKIFVKISNTISERVKNHWQEDLMFGYQFLNGCNPVLIKRCTELPKKLPVTTEMVECSLERQLSLEQEVQEGNIFIVDYELLDGIDANKTDPCTHQFLAAPICLLYKNLANKIVPIAIQLNQTPGEKNPIFLPTDSKYDWLLAKIWVRSSDFHIHQTITHLLRTHLVSEVFGIAMYRQLPAVHPLFKLLVAHVRFTIAINTKAREQLNCEYGLFDKANATGGGGHVQMVQRAVQDLTYSSLCFPEAIKARGMDNTEDIPYYFYRDDGLLVWEAIQSFTTEVVSIYYEDDQVVEEDQELQDFVKDVYVYGMRGRKASGFPKSIKSREKLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMIRFRKNLEAIVSVIAERNKNKKLPYYYLSPDRIPNSVAI,5.342944147142896
+CC(C)Cc1nc(c([nH]1)-c1nc(C)cs1)-c1ccc2ncsc2c1,MEAAVAAPRPRLLLLVLAAAAAAAAALLPGATALQCFCHLCTKDNFTCVTDGLCFVSVTETTDKVIHNSMCIAEIDLIPRDRPFVCAPSSKTGSVTTTYCCNQDHCNKIELPTTVKSSPGLGPVELAAVIAGPVCFVCISLMLMVYICHNRTVIHHRVPNEEDPSLDRPFISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM,8.045757490560675
+CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O,MVRWFHRDLSGLDAETLLKGRGVHGSFLARPSRKNQGDFSLSVRVGDQVTHIRIQNSGDFYDLYGGEKFATLTELVEYYTQQQGVLQDRDGTIIHLKYPLNCSDPTSERWYHGHMSGGQAETLLQAKGEPWTFLVRESLSQPGDFVLSVLSDQPKAGPGSPLRVTHIKVMCEGGRYTVGGLETFDSLTDLVEHFKKTGIEEASGAFVYLRQPYYATRVNAADIENRVLELNKKQESEDTAKAGFWEEFESLQKQEVKNLHQRLEGQRPENKGKNRYKNILPFDHSRVILQGRDSNIPGSDYINANYIKNQLLGPDENAKTYIASQGCLEATVNDFWQMAWQENSRVIVMTTREVEKGRNKCVPYWPEVGMQRAYGPYSVTNCGEHDTTEYKLRTLQVSPLDNGDLIREIWHYQYLSWPDHGVPSEPGGVLSFLDQINQRQESLPHAGPIIVHCSAGIGRTGTIIVIDMLMENISTKGLDCDIDIQKTIQMVRAQRSGMVQTEAQYKFIYVAIAQFIETTKKKLEVLQSQKGQESEYGNITYPPAMKNAHAKASRTSSKHKEDVYENLHTKNKREEKVKKQRSADKEKSKGSLKRK,6.275724130399211
+NS(=O)(=O)c1c(ccc(-c2cnc3cc[nH]c3c2)c1-c1nn[nH]n1)S(=O)(=O)N[C@@H]1CCNC1,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,8.94692155651658
+CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1,MGTVLSLSPSYRKATLFEDGAATVGHYTAVQNSKNAKDKNLKRHSIISVLPWKRIVAVSAKKKNSKKVQPNSSYQNNITHLNNENLKKSLSCANLSTFAQPPPAQPPAPPASQLSGSQTGGSSSVKKAPHPAVTSAGTPKRVIVQASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNESGQEDKKRLLLGLDR,6.392544976785332
+Cc1nc(nc(C)c1C)N1CC2CN(CC2C1)C(=O)c1ccccc1-c1ncn(C)n1,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,6.505845405981557
+COc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1nc2ccccc2[nH]1,MDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLELYQGIKFEASQKKSAKERKPSTTSSGKYEDSDGCYLQKTRPPRKLELRQLSTGSSSRANRIRSNSSAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGARGEVGEEEEGGTTGASLSRFSYSHMSASVPPQ,7.769551078621726
+COC(=O)NC(C)Cc1ccc(cc1)C#Cc1cnc(NC2CCCC2)nc1,MVLLLCLSCLIFSCLTFSWLKIWGKMTDSKPITKSKSEANLIPSQEPFPASDNSGETPQRNGEGHTLPKTPSQAEPASHKGPKDAGRRRNSLPPSHQKPPRNPLSSSDAAPSPELQANGTGTQGLEATDTNGLSSSARPQGQQAGSPSKEDKKQANIKRQLMTNFILGSFDDYSSDEDSVAGSSRESTRKGSRASLGALSLEAYLTTGEAETRVPTMRPSMSGLHLVKRGREHKKLDLHRDFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNERAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIVDIAKRIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKIASTVVAQTLQVPTLPWSGSGLTVEWTEDDLQQGKRISVPEDVYDKGCVKDVDEGLEAAERIGFPLMIKASEGGGGKGIRKAESAEDFPILFRQVQSEIPGSPIFLMKLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAPLAIFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNLPAAQLQIAMGVPLHRLKDIRLLYGESPWGVTPISFETPSNPPLARGHVIAARITSENPDEGFKPSSGTVQELNFRSSKNVWGYFSVAATGGLHEFADSQFGHCFSWGENREEAISNMVVALKELSIRGDFRTTVEYLINLLETESFQNNDIDTGWLDYLIAEKVQAEKPDIMLGVVCGALNVADAMFRTCMTDFLHSLERGQVLPADSLLNLVDVELIYGGVKYILKVARQSLTMFVLIMNGCHIEIDAHRLNDGGLLLSYNGNSYTTYMKEEVDSYRITIGNKTCVFEKENDPTVLRSPSAGKLTQYTVEDGGHVEAGSSYAEMEVMKMIMTLNVQERGRVKYIKRPGAVLEAGCVVARLELDDPSKVHPAEPFTGELPAQQTLPILGEKLHQVFHSVLENLTNVMSGFCLPEPVFSIKLKEWVQKLMMTLRHPSLPLLELQEIMTSVAGRIPAPVEKSVRRVMAQYASNITSVLCQFPSQQIATILDCHAATLQRKADREVFFINTQSIVQLVQRYRSGIRGYMKTVVLDLLRRYLRVEHHFQQAHYDKCVINLREQFKPDMSQVLDCIFSHAQVAKKNQLVIMLIDELCGPDPSLSDELISILNELTQLSKSEHCKVALRARQILIASHLPSYELRHNQVESIFLSAIDMYGHQFCPENLKKLILSETTIFDVLPTFFYHANKVVCMASLEVYVRRGYIAYELNSLQHRQLPDGTCVVEFQFMLPSSHPNRMTVPISITNPDLLRHSTELFMDSGFSPLCQRMGAMVAFRRFEDFTRNFDEVISCFANVPKDTPLFSEARTSLYSEDDCKSLREEPIHILNVSIQCADHLEDEALVPILRTFVQSKKNILVDYGLRRITFLIAQEKEFPKFFTFRARDEFAEDRIYRHLEPALAFQLELNRMRNFDLTAVPCANHKMHLYLGAAKVKEGVEVTDHRFFIRAIIRHSDLITKEASFEYLQNEGERLLLEAMDELEVAFNNTSVRTDCNHIFLNFVPTVIMDPFKIEESVRYMVMRYGSRLWKLRVLQAEVKINIRQTTTGSAVPIRLFITNESGYYLDISLYKEVTDSRSGNIMFHSFGNKQGPQHGMLINTPYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILTYTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAVKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQAGDGPRSTIRENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQVVHLLSTMDSPAST,6.5376020021010435
+Cc1nn(cc1Nc1ncc(Br)c(NCC(F)F)n1)C(C)(C)C#N,MASGSCQGCEEDEETLKKLIVRLNNVQEGKQIETLVQILEDLLVFTYSERASKLFQGKNIHVPLLIVLDSYMRVASVQQVGWSLLCKLIEVCPGTMQSLMGPQDVGNDWEVLGVHQLILKMLTVHNASVNLSVIGLKTLDLLLTSGKITLLILDEESDIFMLIFDAMHSFPANDEVQKLGCKALHVLFERVSEEQLTEFVENKDYMILLSALTNFKDEEEIVLHVLHCLHSLAIPCNNVEVLMSGNVRCYNIVVEAMKAFPMSERIQEVSCCLLHRLTLGNFFNILVLNEVHEFVVKAVQQYPENAALQISALSCLALLTETIFLNQDLEEKNENQENDDEGEEDKLFWLEACYKALTWHRKNKHVQEAACWALNNLLMYQNSLHEKIGDEDGHFPAHREVMLSMLMHSSSKEVFQASANALSTLLEQNVNFRKILLSKGIHLNVLELMQKHIHSPEVAESGCKMLNHLFEGSNTSLDIMAAVVPKILTVMKRHETSLPVQLEALRAILHFIVPGMPEESREDTEFHHKLNMVKKQCFKNDIHKLVLAALNRFIGNPGIQKCGLKVISSIVHFPDALEMLSLEGAMDSVLHTLQMYPDDQEIQCLGLSLIGYLITKKNVFIGTGHLLAKILVSSLYRFKDVAEIQTKGFQTILAILKLSASFSKLLVHHSFDLVIFHQMSSNIMEQKDQQFLNLCCKCFAKVAMDDYLKNVMLERACDQNNSIMVECLLLLGADANQAKEGSSLICQVCEKESSPKLVELLLNSGSREQDVRKALTISIGKGDSQIISLLLRRLALDVANNSICLGGFCIGKVEPSWLGPLFPDKTSNLRKQTNIASTLARMVIRYQMKSAVEEGTASGSDGNFSEDVLSKFDEWTFIPDSSMDSVFAQSDDLDSEGSEGSFLVKKKSNSISVGEFYRDAVLQRCSPNLQRHSNSLGPIFDHEDLLKRKRKILSSDDSLRSSKLQSHMRHSDSISSLASEREYITSLDLSANELRDIDALSQKCCISVHLEHLEKLELHQNALTSFPQQLCETLKSLTHLDLHSNKFTSFPSYLLKMSCIANLDVSRNDIGPSVVLDPTVKCPTLKQFNLSYNQLSFVPENLTDVVEKLEQLILEGNKISGICSPLRLKELKILNLSKNHISSLSENFLEACPKVESFSARMNFLAAMPFLPPSMTILKLSQNKFSCIPEAILNLPHLRSLDMSSNDIQYLPGPAHWKSLNLRELLFSHNQISILDLSEKAYLWSRVEKLHLSHNKLKEIPPEIGCLENLTSLDVSYNLELRSFPNEMGKLSKIWDLPLDELHLNFDFKHIGCKAKDIIRFLQQRLKKAVPYNRMKLMIVGNTGSGKTTLLQQLMKTKKSDLGMQSATVGIDVKDWPIQIRDKRKRDLVLNVWDFAGREEFYSTHPHFMTQRALYLAVYDLSKGQAEVDAMKPWLFNIKARASSSPVILVGTHLDVSDEKQRKACMSKITKELLNKRGFPAIRDYHFVNATEESDALAKLRKTIINESLNFKIRDQLVVGQLIPDCYVELEKIILSERKNVPIEFPVIDRKRLLQLVRENQLQLDENELPHAVHFLNESGVLLHFQDPALQLSDLYFVEPKWLCKIMAQILTVKVEGCPKHPKGIISRRDVEKFLSKKRKFPKNYMSQYFKLLEKFQIALPIGEEYLLVPSSLSDHRPVIELPHCENSEIIIRLYEMPYFPMGFWSRLINRLLEISPYMLSGRERALRPNRMYWRQGIYLNWSPEAYCLVGSEVLDNHPESFLKITVPSCRKGCILLGQVVDHIDSLMEEWFPGLLEIDICGEGETLLKKWALYSFNDGEEHQKILLDDLMKKAEEGDLLVNPDQPRLTIPISQIAPDLILADLPRNIMLNNDELEFEQAPEFLLGDGSFGSVYRAAYEGEEVAVKIFNKHTSLRLLRQELVVLCHLHHPSLISLLAAGIRPRMLVMELASKGSLDRLLQQDKASLTRTLQHRIALHVADGLRYLHSAMIIYRDLKPHNVLLFTLYPNAAIIAKIADYSIAQYCCRMGIKTSEGTPGFRAPEVARGNVIYNQQADVYSFGLLLYDILTTGGRIVEGLKFPNEFDELEIQGKLPDPVKEYGCAPWPMVEKLIKQCLKENPQERPTSAQVFDILNSAELVCLTRRILLPKNVIVECMVATHHNSRNASIWLGCGHTDRGQLSFLDLNTEGYTSEEVADSRILCLALVHLPVEKESWIVSGTQSGTLLVINTEDGKKRHTLEKMTDSVTCLYCNSFSKQSKQKNFLLVGTADGKLAIFEDKTVKLKGAAPLKILNIGNVSTPLMCLSESTNSTERNVMWGGCGTKIFSFSNDFTIQKLIETRTSQLFSYAAFSDSNIITVVVDTALYIAKQNSPVVEVWDKKTEKLCGLIDCVHFLREVMVKENKESKHKMSYSGRVKTLCLQKNTALWIGTGGGHILLLDLSTRRLIRVIYNFCNSVRVMMTAQLGSLKNVMLVLGYNRKNTEGTQKQKEIQSCLTVWDINLPHEVQNLEKHIEVRKELAEKMRRTSVE,7.522878745280337
+CN1CCN(CC1)c1nc2ccccc2c2-c3ccsc3CCc12,MEEQGIQCAPPPPATSQTGVPLANLSHNCSADDYIYQDSIALPWKVLLVALLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASIMHLCVIALDRYWAITDAVDYSAKRTPKRAAIMIVLVWVFSISISLPPFFWRQAKAEEEVLDCFVNTDHVLYTVYSTVGAFYLPTLLLIALYGRIYVEARSRILKQTPNKTGKRLTRAQLITDSPGSTSSVTSINSRVPEVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHMAIFDFFNWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTG,5.823908740944319
+CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@H]1[C@@H]2C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,7.795880017344075
+FC(F)(F)Oc1ccc(C[C@H](NC(=O)c2cnn(n2)C2CCCCC2)C(=O)NC2(CC2)C#N)cc1Cl,MPRTEMVRFVRLPVVLLAMAACLASVALGSLHVEESLEMRFAAFKKKYGKVYKDAKEEAFRFRAFEENMEQAKIQAAANPYATFGVTPFSDMTREEFRARYRNGASYFAAAQKRLRKTVNVTTGRAPAAVDWREKGAVTPVKDQGQCGSCWAFSTIGNIEGQWQVAGNPLVSLSEQMLVSCDTIDFGCGGGLMDNAFNWIVNSNGGNVFTEASYPYVSGNGEQPQCQMNGHEIGAAITDHVDLPQDEDAIAAYLAENGPLAIAVDATSFMDYNGGILTSCTSEQLDHGVLLVGYNDSSNPPYWIIKNSWSNMWGEDGYIRIEKGTNQCLMNQAVSSAVVGGPTPPPPPPPPPSATFTQDFCEGKGCTKGCSHATFPTGECVQTTGVGSVIATCGASNLTQIIYPLSRSCSGLSVPITVPLDKCIPILIGSVEYHCSTNPPTKAARLVPHQ,7.920818753952375
+C[C@@]1(O)C[C@@H](C1)C#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,6.522878745280337
+CCn1c(nc2ccccc12)N1CCNCC1,MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPDSPAKPEKNGHAKIVNPRIAKFFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFMKILHC,6.0
+CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,MFGLKRNAVIGLNLYCGGAGLGAGSGGATRPGGRLLATEKEASARREIGGGEAGAVIGGSAGASPPSTLTPDSRRVARPPPIGAEVPDVTATPARLLFFAPTRRAAPLEEMEAPAADAIMSPEEELDGYEPEPLGKRPAVLPLLELVGESGNNTSTDGSLPSTPPPAEEEEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAGVAGVGAGLAYLIR,5.1842230797016375
+FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccn[nH]4)n3n2)c1,MASGSCQGCEEDEETLKKLIVRLNNVQEGKQIETLVQILEDLLVFTYSERASKLFQGKNIHVPLLIVLDSYMRVASVQQVGWSLLCKLIEVCPGTMQSLMGPQDVGNDWEVLGVHQLILKMLTVHNASVNLSVIGLKTLDLLLTSGKITLLILDEESDIFMLIFDAMHSFPANDEVQKLGCKALHVLFERVSEEQLTEFVENKDYMILLSALTNFKDEEEIVLHVLHCLHSLAIPCNNVEVLMSGNVRCYNIVVEAMKAFPMSERIQEVSCCLLHRLTLGNFFNILVLNEVHEFVVKAVQQYPENAALQISALSCLALLTETIFLNQDLEEKNENQENDDEGEEDKLFWLEACYKALTWHRKNKHVQEAACWALNNLLMYQNSLHEKIGDEDGHFPAHREVMLSMLMHSSSKEVFQASANALSTLLEQNVNFRKILLSKGIHLNVLELMQKHIHSPEVAESGCKMLNHLFEGSNTSLDIMAAVVPKILTVMKRHETSLPVQLEALRAILHFIVPGMPEESREDTEFHHKLNMVKKQCFKNDIHKLVLAALNRFIGNPGIQKCGLKVISSIVHFPDALEMLSLEGAMDSVLHTLQMYPDDQEIQCLGLSLIGYLITKKNVFIGTGHLLAKILVSSLYRFKDVAEIQTKGFQTILAILKLSASFSKLLVHHSFDLVIFHQMSSNIMEQKDQQFLNLCCKCFAKVAMDDYLKNVMLERACDQNNSIMVECLLLLGADANQAKEGSSLICQVCEKESSPKLVELLLNSGSREQDVRKALTISIGKGDSQIISLLLRRLALDVANNSICLGGFCIGKVEPSWLGPLFPDKTSNLRKQTNIASTLARMVIRYQMKSAVEEGTASGSDGNFSEDVLSKFDEWTFIPDSSMDSVFAQSDDLDSEGSEGSFLVKKKSNSISVGEFYRDAVLQRCSPNLQRHSNSLGPIFDHEDLLKRKRKILSSDDSLRSSKLQSHMRHSDSISSLASEREYITSLDLSANELRDIDALSQKCCISVHLEHLEKLELHQNALTSFPQQLCETLKSLTHLDLHSNKFTSFPSYLLKMSCIANLDVSRNDIGPSVVLDPTVKCPTLKQFNLSYNQLSFVPENLTDVVEKLEQLILEGNKISGICSPLRLKELKILNLSKNHISSLSENFLEACPKVESFSARMNFLAAMPFLPPSMTILKLSQNKFSCIPEAILNLPHLRSLDMSSNDIQYLPGPAHWKSLNLRELLFSHNQISILDLSEKAYLWSRVEKLHLSHNKLKEIPPEIGCLENLTSLDVSYNLELRSFPNEMGKLSKIWDLPLDELHLNFDFKHIGCKAKDIIRFLQQRLKKAVPYNRMKLMIVGNTGSGKTTLLQQLMKTKKSDLGMQSATVGIDVKDWPIQIRDKRKRDLVLNVWDFAGREEFYSTHPHFMTQRALYLAVYDLSKGQAEVDAMKPWLFNIKARASSSPVILVGTHLDVSDEKQRKACMSKITKELLNKRGFPAIRDYHFVNATEESDALAKLRKTIINESLNFKIRDQLVVGQLIPDCYVELEKIILSERKNVPIEFPVIDRKRLLQLVRENQLQLDENELPHAVHFLNESGVLLHFQDPALQLSDLYFVEPKWLCKIMAQILTVKVEGCPKHPKGIISRRDVEKFLSKKRKFPKNYMSQYFKLLEKFQIALPIGEEYLLVPSSLSDHRPVIELPHCENSEIIIRLYEMPYFPMGFWSRLINRLLEISPYMLSGRERALRPNRMYWRQGIYLNWSPEAYCLVGSEVLDNHPESFLKITVPSCRKGCILLGQVVDHIDSLMEEWFPGLLEIDICGEGETLLKKWALYSFNDGEEHQKILLDDLMKKAEEGDLLVNPDQPRLTIPISQIAPDLILADLPRNIMLNNDELEFEQAPEFLLGDGSFGSVYRAAYEGEEVAVKIFNKHTSLRLLRQELVVLCHLHHPSLISLLAAGIRPRMLVMELASKGSLDRLLQQDKASLTRTLQHRIALHVADGLRYLHSAMIIYRDLKPHNVLLFTLYPNAAIIAKIADYGIAQYCCRMGIKTSEGTPGFRAPEVARGNVIYNQQADVYSFGLLLYDILTTGGRIVEGLKFPNEFDELEIQGKLPDPVKEYGCAPWPMVEKLIKQCLKENPQERPTSAQVFDILNSAELVCLTRRILLPKNVIVECMVATHHNSRNASIWLGCGHTDRGQLSFLDLNTEGYTSEEVADSRILCLALVHLPVEKESWIVSGTQSGTLLVINTEDGKKRHTLEKMTDSVTCLYCNSFSKQSKQKNFLLVGTADGKLAIFEDKTVKLKGAAPLKILNIGNVSTPLMCLSESTNSTERNVMWGGCGTKIFSFSNDFTIQKLIETRTSQLFSYAAFSDSNIITVVVDTALYIAKQNSPVVEVWDKKTEKLCGLIDCVHFLREVMVKENKESKHKMSYSGRVKTLCLQKNTALWIGTGGGHILLLDLSTRRLIRVIYNFCNSVRVMMTAQLGSLKNVMLVLGYNRKNTEGTQKQKEIQSCLTVWDINLPHEVQNLEKHIEVRKELAEKMRRTSVE,7.275724130399211
+CCN1CC[C@@]2(Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1)c1cccc(O)c1,MESPIQIFRGDPGPTCSPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLESAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV,6.0
+COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23,MALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRATKSVKTLRKRSSKIYFRNPMAENSKFFKKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLLTENEGDKTEEQVSYV,6.580044251510242
+COc1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(Cl)cc1Cl,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,6.455931955649724
+Cn1cc(cn1)C(NC(=O)c1ccc2cnc(NC3CCOCC3)nc2c1)c1ccc(OC(F)F)cc1,GAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS,7.91721462968355
+O=C(NCC1CC11CCN(CC1)C(=O)c1n[nH]c2ccccc12)c1cc2ccncc2o1,MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH,7.188424994129407
+C[C@@H]1CC(=O)Nc2cccc(-c3ccc(cc3)C(=O)N3CCCC3)c2N1,STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE,4.758254347429356
+CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1cc(F)cc(F)c1,MATPPKRFCPSPSTSSEGTRIKKISIEGNIAAGKSTFVNILKQASEDWEVVPEPVARWCNVQSTQEEFEELTTSQKSGGNVLQMMYEKPERWSFTFQSYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESDCMNETEWTIYQDWHDWMNSQFGQSLELDGIIYLRATPEKCLNRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTSFDYLQEVPVLTLDVNEDFKDKHESLVEKVKEFLSTL,6.414539270491499
+O=C1CC2(CCC(CC2)OCc2ccccc2)OC=C1c1ccccc1,MQWAVGRRWAWAALLLAVAAVLTQVVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSRGHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALADTVFSTQDFLTLFYTLRSYARGLRLELTTYLFGQDP,5.1249387366083
+NS(=O)(=O)N1CCCCCC1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,6.882728704344236
+CC(O)c1cc(cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12)S(C)(=O)=O,MKETRGYGGDAPFCTRLNHSYTGMWAPERSAEARGNLTRPPGSGEDCGSVSVAFPITMLLTGFVGNALAMLLVSRSYRRRESKRKKSFLLCIGWLALTDLVGQLLTTPVVIVVYLSKQRWEHIDPSGRLCTFFGLTMTVFGLSSLFIASAMAVERALAIRAPHWYASHMKTRATRAVLLGVWLAVLAFALLPVLGVGQYTVQWPGTWCFISTGRGGNGTSSSHNWGNLFFASAFAFLGLLALTVTFSCNLATIKALVSRCRAKATASQSSAQWGRITTETAIQLMGIMCVLSVCWSPLLIMMLKMIFNQTSVEHCKTHTEKQKECNFFLIAVRLASLNQILDPWVYLLLRKILLRKFCQIRYHTNNYASSSTSLPCQCSSTLMWSDHLER,4.698970004336019
+COC(=O)N1CCc2nc(N3CCC(CC3)Oc3ccc(F)cc3F)c(NC(C)C)nc2C1,MNASAASLNDSQVVVVAAEGAAAAATAAGGPDTGEWGPPAAAALGAGGGANGSLELSSQLSAGPPGLLLPAVNPWDVLLCVSGTVIAGENALVVALIASTPALRTPMFVLVGSLATADLLAGCGLILHFVFQYLVPSETVSLLTVGFLVASFAASVSSLLAITVDRYLSLYNALTYYSRRTLLGVHLLLAATWTVSLGLGLLPVLGWNCLAERAACSVVRPLARSHVALLSAAFFMVFGIMLHLYVRICQVVWRHAHQIALQQHCLAPPHLAATRKGVGTLAVVLGTFGASWLPFAIYCVVGSHEDPAVYTYATLLPATYNSMINPIIYAFRNQEIQRALWLLLCGCFQSKVPFRSRSPSEV,3.8877302315827293
+COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC[C@H]3CNC(=O)[C@@H]23)c(OC)n1,LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQ,9.468521082957745
+CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](C1CCCCC1)c1cc(OC)c(OC)c(OC)c1)C(N)=O,MTTDEGAKNNEESPTATVAEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGEDLFEDGGIIRRTKRKGEGYSNPNEGATVEIHLEGRCGGRMFDCRDVAFTVGEGEDHDIPIGIDKALEKMQREEQCILYLGPRYGFGEAGKPKFGIEPNAELIYEVTLKSFEKAKESWEMDTKEKLEQAAIVKEKGTVYFKGGKYMQAVIQYGKIVSWLEMEYGLSEKESKASESFLLAAFLNLAMCYLKLREYTKAVECCDKALGLDSANEKGLYRRGEAQLLMNEFESAKGDFEKVLEVNPQNKAARLQISMCQKKAKEHNERDRRIYANMFKKFAEQDAKEEANKAMGKKTSEGVTNEKGTDSQAMEEEKPEGHV,5.1487416512809245
+Cn1cc2c(n1)nc(N(C(=O)c1ccccc1)C(=O)c1ccccc1)n1nc(nc21)-c1ccc(Cl)cc1,MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL,5.0
+Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1,MEHIQGAWKTISNGFGFKDAVFDGSSCISPTIVQQFGYQRRASDDGKLTDPSKTSNTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLHEHKGKKARLDWNTDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEHCSTKVPTMCVDWSNIRQLLLFPNSTIGDSGVPALPSLTMRRMRESVSRMPVSSQHRYSTPHAFTFNTSSPSSEGSLSQRQRSTSTPNVHMVSTTLPVDSRMIEDAIRSHSESASPSALSSSPNNLSPTGWSQPKTPVPAQRERAPVSGTQEKNKIRPRGQRDSSYYWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAFRNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKFQMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLATVKSRWSGSQQVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGELPYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEERPLFPQILSSIELLQHSLPKINRSASEPSLHRAAHTEDINACTLTTSPRLPVF,5.0
+Oc1ccc2c(ccnc2c1)-c1c2CCCn2nc1-c1ccccn1,AVAAPRPRLLLLVLAAAAAAAAALLPGATALQCFCHLCTKDNFTCVTDGLCFVSVTETTDKVIHNSMCIAEIDLIPRDRPFVCAPSSKTGSVTTTYCCNQDHCNKIELPTTVKSSPGLGPVELAAVIAGPVCFVCISLMLMVYICHNRTVIHHRVPNEEDPSLDRPFISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM,6.7447274948966935
+Cc1ccc(cc1NC(=O)c1cnn(c1N)-c1ccccc1F)C(=O)Nc1ccon1,MNNFILLEEQLIKKSQQKRRTSPSNFKVRFFVLTKASLAYFEDRHGKKRTLKGSIELSRIKCVEIVKSDISIPCHYKYPFQVVHDNYLLYVFAPDRESRQRWVLALKEETRNNNSLVPKYHPNFWMDGKWRCCSQLEKLATGCAQYDPTKNASKKPLPPTPEDNRRPLWEPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSPNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTAGTYTVSVFTKAVVSENNPCIKHYHIKETNDNPKRYYVAEKYVFDSIPLLINYHQHNGGGLVTRLRYPVCFGRQKAPVTAGLRYGKWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL,4.301029995663981
+Nc1n[nH]c2cccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12,MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARDIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV,4.950781977329818
+CCOc1ccc(cc1)C1=Nn2c(SC1)nnc2-c1ccccc1OC,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,4.6020599913279625
+Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(OCCN2CCCC2)cc1,EEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTRKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTRAEEILSRSIMKRWANFAKYGNPNGTQNNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF,4.0
+NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,4.301029995663981
+COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1,MAQRADMLRGLSPRESSLALNYAAGPRGIIDLSQVPHLPVLVPPTPGTPATAMDRLAYLPTAPQPFSSRHSSSPLSPGGPTHLTKPTTTSSSERERDRDRERDRDREREKSILTSTTTVEHAPIWRPGTEQSSGSSGGGGGSSSRPASHSHAHQHSPISPRTQDALQQRPSVLHNTGMKGIITAVEPSTPTVLRSTSTSSPVRPAATFPPATHCPLGGTLDGVYPTLMEPVLLPKEAPRVARPERPRADTGHAFLAKPPARSGLEPASSPSKGSEPRPLVPPVSGHATIARTPAKNLAPHHASPDPPAPPASASDPHREKTQSKPFSIQELELRSLGYHGSSYSPEGVEPVSPVSSPSLTHDKGLPKHLEELDKSHLEGELRPKQPGPVKLGGEAAHLPHLRPLPESQPSSSPLLQTAPGVKGHQRVVTLAQHISEVITQDYTRHHPQQLSAPLPAPLYSFPGASCPVLDLRRPPSDLYLPPPDHGAPARGSPHSEGGKRSPEPNKTSVLGGGEDGIEPVSPPEGMTEPGHSRSAVYPLLYRDGEQTEPSRMGSKSPGNTSQPPAFFSKLTESNSAMVKSKKQEINKKLNTHNRNEPEYNISQPGTEIFNMPAITGTGLMTYRSQAVQEHASTNMGLEAIIRKALMGGGGKAKVSGRPSSRKAKSPAPGLASGDRPPSVSSVHSEGDCNRRTPLTNRVWEDRPSSAGSTPFPYNPLIMRLQAGVMASPPPPGLPAGSGPLAGPHHAWDEEPKPLLCSQYETLSDSE,5.207398218835033
+CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,6.799998134593398
+COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,7.552841968657781
+CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(O)=O,MELVPSARAELQSSPLVNLSDAFPSAFPSAGANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRTPCGRQEPGSLRRPRQATTRERVTACTPSDGPGGGAAA,8.468521082957745
+Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,5.3448615651886175
+CCNC(=O)Nc1cccc(c1)-n1c(nc2cccc(Cl)c2c1=O)[C@H](COCc1ccccc1)Nc1ncnc(N)c1C#N,MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLHVAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLDCLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA,2.0
+NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1,MHSWERLAVLVLLGAAACAAPPRGRILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA,4.698970004336019
+COc1cccc(c1)[C@@]1(O)C[C@@H]2CN(C[C@@H]2C1)C(=O)Nc1cc(C)ccc1OC,MKPRAECCSPKFWLVLAVLAVSGSRARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIVTENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSASSIDGLYDCDNPPFTTQSRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHIKHGTGDKHGVVSGVPAPWEKNLTNVEWEDRSGGNFCRSCPSKLHNYSTTVTGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASTTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMSAGESTFANNKSSVPTAGHHHHNNPGGGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKARPDFRALVTNKPVVSALHGAVPARFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,5.0
+COC[C@@H](C)Oc1nc(cc(n1)C(=O)N1CC(F)(F)C1)N1CCC(CC1)c1n[nH]c2ncccc12,MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVVSQLRITSLQLSDTGQYQCLVFLGHQTFVSQPGYVGLEGLPYFLEEPEDRTVAANTPFNLSCQAQGPPEPVDLLWLQDAVPLATAPGHGPQRSLHVPGLNKTSSFSCEAHNAKGVTTSRTATITVLPQQPRNLHLVSRQPTELEVAWTPGLSGIYPLTHCTLQAVLSDDGMGIQAGEPDPPEEPLTSQASVPPHQLRLGSLHPHTPYHIRVACTSSQGPSSWTHWLPVETPEGVPLGPPENISATRNGSQAFVHWQEPRAPLQGTLLGYRLAYQGQDTPEVLMDIGLRQEVTLELQGDGSVSNLTVCVAAYTAAGDGPWSLPVPLEAWRPGQAQPVHQLVKEPSTPAFSWPWWYVLLGAVVAAACVLILALFLVHRRKKETRYGEVFEPTVERGELVVRYRVRKSYSRRTTEATLNSLGISEELKEKLRDVMVDRHKVALGKTLGEGEFGAVMEGQLNQDDSILKVAVKTMKIAICTRSELEDFLSEAVCMKEFDHPNVMRLIGVCFQGSERESFPAPVVILPFMKHGDLHSFLLYSRLGDQPVYLPTQMLVKFMADIASGMEYLSTKRFIHRDLAARNCMLNENMSVCVADFGLSKKIYNGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWSFGVTMWEIATRGQTPYPGVENSEIYDYLRQGNRLKQPADCLDGLYALMSRCWELNPQDRPSFTELREDLENTLKALPPAQEPDEILYVNMDEGGGYPEPPGAAGGADPPTQPDPKDSCSCLTAAEVHPAGRYVLCPSTTPSPAQPADRGSPAAPGQEDGA,8.732828271596986
+CN(C1CN(C)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cccc(F)n1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,8.271646217978772
+Cc1cn(Cc2ccc(F)cc2F)c2c(cc(F)cc12)-c1cc(NS(C)(=O)=O)on1,MKETRGYGGDAPFCTRLNHSYTGMWAPERSAEARGNLTRPPGSGEDCGSVSVAFPITMLLTGFVGNALAMLLVSRSYRRRESKRKKSFLLCIGWLALTDLVGQLLTTPVVIVVYLSKQRWEHIDPSGRLCTFFGLTMTVFGLSSLFIASAMAVERALAIRAPHWYASHMKTRATRAVLLGVWLAVLAFALLPVLGVGQYTVQWPGTWCFISTGRGGNGTSSSHNWGNLFFASAFAFLGLLALTVTFSCNLATIKALVSRCRAKATASQSSAQWGRITTETAIQLMGIMCVLSVCWSPLLIMMLKMIFNQTSVEHCKTHTEKQKECNFFLIAVRLASLNQILDPWVYLLLRKILLRKFCQIRYHTNNYASSSTSLPCQCSSTLMWSDHLER,4.748361779551788
+CC(C)Cn1cc(cn1)-c1ccc2nc(sc2c1)C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O,MDTSPLCFSILLVLCIFIQSSALGQSLKPEPFGRRAQAVETNKTLHEMKTRFLLFGETNQGCQIRINHPDTLQECGFNSSLPLVMIIHGWSVDGVLENWIWQMVAALKSQPAQPVNVGLVDWITLAHDHYTIAVRNTRLVGKEVAALLRWLEESVQLSRSHVHLIGYSLGAHVSGFAGSSIGGTHKIGRITGLDAAGPLFEGSAPSNRLSPDDANFVDAIHTFTREHMGLSVGIKQPIGHYDFYPNGGSFQPGCHFLELYRHIAQHGFNAITQTIKCSHERSVHLFIDSLLHAGTQSMAYPCGDMNSFSQGLCLSCKKGRCNTLGYHVRQEPRSKSKRLFLVTRAQSPFKVYHYQFKIQFINQTETPIQTTFTMSLLGTKEKMQKIPITLGKGIASNKTYSFLITLDVDIGELIMIKFKWENSAVWANVWDTVQTIIPWSTGPRHSGLVLKTIRVKAGETQQRMTFCSENTDDLLLRPTQEKIFVKCEIKSKTSKRKIR,7.3872161432802645
+Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,7.301029995663981
+CNC(=O)c1c(NC(=O)c2nc(cnc2Nc2cncnc2)C(C)C)cnn1C,MRIEERKSQHLTGLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,7.892790030352131
+COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCN(C)C)C(C)=O)c3ccccc3)C(=O)Nc2c1,MQRGAALCLRLWLCLGLLDGLVSGYSMTPPTLNITEESHVIDTGDSLSISCRGQHPLEWAWPGAQEAPATGDKDSEDTGVVRDCEGTDARPYCKVLLLHEVHANDTGSYVCYYKYIKARIEGTTAASSYVFVRDFEQPFINKPDTLLVNRKDAMWVPCLVSIPGLNVTLRSQSSVLWPDGQEVVWDDRRGMLVSTPLLHDALYLQCETTWGDQDFLSNPFLVHITGNELYDIQLLPRKSLELLVGEKLVLNCTVWAEFNSGVTFDWDYPGKQAERGKWVPERRSQQTHTELSSILTIHNVSQHDLGSYVCKANNGIQRFRESTEVIVHENPFISVEWLKGPILEATAGDELVKLPVKLAAYPPPEFQWYKDGKALSGRHSPHALVLKEVTEASTGTYTLALWNSAAGLRRNISLELVVNVPPQIHEKEASSPSIYSRHSRQALTCTAYGVPLPLSIQWHWRPWTPCKMFAQRSLRRRQQQDLMPQCRDWRAVTTQDAVNPIESLDTWTEFVEGKNKTVSKLVIQNANVSAMYKCVVSNKVGQDERLIYFYVTTIPDGFTIESKPSEELLEGQPVLLSCQADSYKYEHLRWYRLNLSTLHDAHGNPLLLDCKNVHLFATPLAASLEEVAPGARHATLSLSIPRVAPEHEGHYVCEVQDRRSHDKHCHKKYLSVQALEAPRLTQNLTDLLVNVSDSLEMQCLVAGAHAPSIVWYKDERLLEEKSGVDLADSNQKLSIQRVREEDAGRYLCSVCNAKGCVNSSASVAVEGSEDKGSMEIVILVGTGVIAVFFWVLLLLIFCNMRRPAHADIKTGYLSIIMDPGEVPLEEQCEYLSYDASQWEFPRERLHLGRVLGYGAFGKVVEASAFGIHKGSSCDTVAVKMLKEGATASEHRALMSELKILIHIGNHLNVVNLLGACTKPQGPLMVIVEFCKYGNLSNFLRAKRDAFSPCAEKSPEQRGRFRAMVELARLDRRRPGSSDRVLFARFSKTEGGARRASPDQEAEDLWLSPLTMEDLVCYSFQVARGMEFLASRKCIHRDLAARNILLSESDVVKICDFGLARDIYKDPDYVRKGSARLPLKWMAPESIFDKVYTTQSDVWSFGVLLWEIFSLGASPYPGVQINEEFCQRLRDGTRMRAPELATPAIRRIMLNCWSGDPKARPAFSELVEILGDLLQGRGLQEEEEVCMAPRSSQSSEEGSFSQVSTMALHIAQADAEDSPPSLQRHSLAARYYNWVSFPGCLARGAETRGSSRMKTFEEFPMTPTTYKGSVDNQTDSGMVLASEEFEQIESRHRQESGFSCKGPGQNVAVTRAHPDSQGRRRRPERGARGGQVFYNSEYGELSEPSEEDHCSPSARVTFFTDNSY,8.301029995663981
+Clc1cccc(c1)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)C(=O)C1=O,MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSTENDSPTNVQQ,4.958607314841775
+CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3cccc(c3Cl)C(F)(F)F)c2)CC1,MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYELMKAFIFKYSAKTGLTKLIDASRVSETEYSALEQSTK,8.698970004336019
+COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1)S(C)(=O)=O,MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNLQLPPLSQRQSERARTPEGDGISRPTTLPLTTLPSIAITTVSQECFDVENGPSPGRSPLDPQASSSAGLVLHATFPGHSQRRESFLYRSDSDYDLSPKAMSRNSSLPSEQHGDDLIVTPFAQVLASLRSVRNNFTILTNLHGTSNKRSPAASQPPVSRVNPQEESYQKLAMETLEELDWCLDQLETIQTYRSVSEMASNKFKRMLNRELTHLSEMSRSGNQVSEYISNTFLDKQNDVEIPSPTQKDREKKKKQQLMTQISGVKKLMHSSSLNNTSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQSPSPPLDEQNRDCQGLMEKFQFELTLDEEDSEGPEKEGEGHSYFSSTKTLCVIDPENRDSLGETDIDIATEDKSPVDT,7.6777807052660805
+Nc1nccc(Nc2ccc(cc2)S(N)(=O)=O)n1,MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF,7.022276394711152
+COC(=O)C1NCC(=C1)c1cc2c(ccnc2[nH]1)-c1cc(F)ccc1OC,MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASPYNRCKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGMLSTHLTSMFEYLAPPRRKGSQITQQSTNQSRNPATTNQTEFERVF,7.113509274827518
+Nc1ncc(-c2cccc(c2)S(N)(=O)=O)c2scc(-c3ccc(F)c(Cl)c3)c12,MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS,5.0
+Cc1ccc(c(C)c1)-n1sc2cc(F)ccc2c1=O,MVSEIKTLVTFFGGTGDLAKRKLYPSVFNLYKKGYLQKHFAIVGTARQALNDDEFKQLVRDSIKDFTDDQAQAEAFIEHFSYRAHDVTDAASYAVLKEAIEEAADKFDIDGNRIFYMSVAPRFFGTIAKYLKSEGLLADTGYNRLMIEKPFGTSYDTAAELQNDLENAFDDNQLFRIDHYLGKEMVQNIAALRFGNPIFDAAWNKDYIKNVQVTLSEVLGVEERAGYYDTAGALLDMIQNHTMQIVGWLAMEKPESFTDKDIRAAKNAAFNALKIYDEAEVNKYFVRAQYGAGDSADFKPYLEELDVPADSKNNTFIAGELQFDLPRWEGVPFYVRSGKRLAAKQTRVDIVFKAGTFNFGSEQEAQEAVLSIIIDPKGAIELKLNAKSVEDAFNTRTIDLGWTVSDEDKKNTPEPYERMIHDTMNGDGSNFADWNGVSIAWKFVDAISAVYTADKAPLETYKSGSMGPEASDKLLAANGDAWVFKG,4.6020599913279625
+CCCCN[C@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c5c(CC1N(C)CC[C@@]235)ccc4O,MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA,8.853871964321762
+COc1ccc(cc1)-c1cnc(nc1-c1ccccc1C)C(=O)N1CCN(CC1)c1cnc2ccccc2c1,MDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLELYQGIKFEASQKKSAKERKPSTTSSGKYEDSDGCYLQKTRPPRKLELRQLSTGSSSRANRIRSNSSAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGARGEVGEEEEGGTTGASLSRFSYSHMSASVPPQ,7.431798275933005
+CC(=O)Nc1cccc(c1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1,MEGDSYHNATTVNGTPVNHQPLERHRLWEVITIAAVTAVVSLITIVGNVLVMISFKVNSQLKTVNNYYLLSLACADLIIGIFSMNLYTTYILMGRWALGSLACDLWLALDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTPKRAGIMIGLAWLISFILWAPAILCWQYLVGKRTVPLDECQIQFLSEPTITFGTAIAAFYIPVSVMTILYCRIYRETEKRTKDLADLQGSDSVTKAEKRKPAHRALFRSCLRCPRPTLAQRERNQASWSSSRRSTSTTGKPSQATGPSANWAKAEQLTTCSSYPSSEDEDKPATDPVLQVVYKSQGKESPGEEFSAEETEETFVKAETEKSDYDTPNYLLSPAAAHRPKSQKCVAYKFRLVVKADGNQETNNGCHKVKIMPCPFPVAKEPSTKGLNPNPSHQMTKRKRVVLVKERKAAQTLSAILLAFIITWTPYNIMVLVSTFCDKCVPVTLWHLGYWLCYVNSTVNPICYALCNRTFRKTFKMLLLCRWKKKKVEEKLYWQGNSKLP,5.698970004336019
+CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C1=O)C(N)=O,MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY,8.698970004336019
+CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc3[nH]ncc23)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O,MRHHHHHHRSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTT,4.261219441515631
+Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,MGGDLVLGLGALRRRKRLLEQEKSLAGWALVLAGTGIGLMVLHAEMLWFGGCSWALYLFLVKCTISISTFLLLCLIVAFHAKEVQLFMTDNGLRDWRVALTGRQAAQIVLELVVCGLHPAPVRGPPCVQDLGAPLTSPQPWPGFLGQGEALLSLAMLLRLYLVPRAVLLRSGVLLNASYRSIGALNQVRFRHWFVAKLYMNTHPGRLLLGLTLGLWLTTAWVLSVAERQAVNATGHLSDTLWLIPITFLTIGYGDVVPGTMWGKIVCLCTGVMGVCCTALLVAVVARKLEFNKAEKHVHNFMMDIQYTKEMKESAARVLQEAWMFYKHTRRKESHAARRHQRKLLAAINAFRQVRLKHRKLREQVNSMVDISKMHMILYDLQQNLSSSHRALEKQIDTLAGKLDALTELLSTALGPRQLPEPSQQSK,7.154901959985743
+CCOC(=O)CSC1=N\C(=C\c2ccc(cc2)-n2cncn2)C(=O)N1C(C)=O,MAKQPSDVSSECDREGRQLQPAERPPQLRPGAPTSLQTEPQGNPEGNHGGEGDSCPHGSPQGPLAPPASPGPFATRSPLFIFMRRSSLLSRSSSGYFSFDTDRSPAPMSCDKSTQTPSPPCQAFNHYLSAMASMRQAEPADMRPEIWIAQELRRIGDEFNAYYARRVFLNNYQAAEDHPRMVILRLLRYIVRLVWRMH,4.591420874591332
+CC(C)(O)CN1CCC(CC1)c1[nH]nc(c1-c1ccncn1)-c1ccc(Cl)cc1,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,7.055517327849831
+CC[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCC4(CC4)CC3)cc2O1)C(O)=O,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,6.301029995663981
+CC(=O)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(C2=O)c34)CC1,MAGLPRRIIKETQRLLAEPVPGIKAEPDESNARYFHVVIAGPQDSPFEGGTFKLELFLPEEYPMAAPKVRFMTKIYHPNVDKLGRICLDILKDKWSPALQIRTVLLSIQALLSAPNPDDPLANDVAEQWKTNEAQAIETARAWTRLYAMNNI,4.698970004336019
+CC1SC(C)C(=O)N(CC(=O)Nc2ccc3OCOc3c2)C1=O,MSSNSDTGDLQESLKHGLTPIGAGLPDRHGSPIPARGRLVMLPKVETEALGLARSHGEQGQMPENMQVSQFKMVNYSYDEDLEELCPVCGDKVSGYHYGLLTCESCKGFFKRTVQNNKRYTCIENQNCQIDKTQRKRCPYCRFQKCLSVGMKLEAVRADRMRGGRNKFGPMYKRDRALKQQKKALIRANGLKLEAMSQVIQAMPSDLTISSAIQNIHSASKGLPLNHAALPPTDYDRSPFVTSPISMTMPPHGSLQGYQTYGHFPSRAIKSEYPDPYTSSPESIMGYSYMDSYQTSSPASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHAKRA,4.4454018257759955
+CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2nc(C)n(Cc3ccc(F)cc3F)c(=O)c2c1)-c1ccc(F)cc1,RTEEAIYQCCDLDPQARVAIRSLTERLYVGGPLTNSRGENCGYRRRASGVLTTSCGNTLTCYIKAQAACRAAGRQDCTMLVCGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMFAPTLWVRMIMLTHFFSVLIARDQLEQALDCEIYGACYSIEPLLPPIIQ,9.301029995663981
+COc1ccc2c(c1)oc(N)c(-c1ccc(Cl)cc1)c2=O,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,4.43533393574791
+Cc1ccc(cc1)S(=O)(=O)NCC(=O)OCC(=O)Nc1ccc2OCCOc2c1,MAPPGMRLRSGRSTGAPLTRGSCRKRNRSPERCDLGDDLHLQPRRKHVADSVDGRECGPHTLPIPGSPTVFTSGLPAFVSSPTLPVAPIPSPAPATPLPPPALLPPVTTSSSPIPPSHPVSPGTTDTHSPSPALPPTQSPESSQRPPLSSPTGRPDSSTPMRPPPSQQTTPPHSPTTPPPEPPSKSSPDSLAPSTLRSLRKRRLSSPQGPSTLNPICQSPPVSPPRCDFANRSVYPPWATESPIYVGSSSDGDTPPRQPPTSPISIGSSSPSEGSWGDDTAMLVLLAEIAEEASKNEKECSENNQAGEDNGDNEISKESQVDKDDNDNKDDEEEQETDEEDEEDDEEDDEEDDEEDDEEDDEEDDEEDDEEEDEEEDEEEDEEEDEEEEEDEEDDDDEDNEDEEDDEEEDKKEDEEDGGDGNKTLSIQSSQQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQEQQDEQQQDEQQQQDEQEQQEEQEQQEEQQQDEQQQDEQQQDEQQQDEQEQQDEQQQDEQQQQDEQEQQEEQEQQEEQEQQEEQEQQEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQEQELEEVEEQEQEQEEQELEEVEEQEQEQEEQEEQELEEVEEQEEQELEEVEEQEEQELEEVEEQEQQGVEQQEQETVEEPIILHGSSSEDEMEVDYPVVSTHEQIASSPPGDNTPDDDPQPGPSREYRYVLRTSPPHRPGVRMRRVPVTHPKKPHPRYQQPPVPYRQIDDCPAKARPQHIFYRRFLGKDGRRDPKCQWKFAVIFWGNDPYGLKKLSQAFQFGGVKAGPVSCLPHPGPDQSPITYCVYVYCQNKDTSKKVQMARLAWEASHPLAGNLQSSIVKFKKPLPLTQPGENQGPGDSPQEMT,4.1249387366083
+OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1,SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVAPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRARPRLEHHHHHH,7.698970004336019
+CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O,MLMASTTSAVPGHPSLPSLPSNSSQERPLDTRDPLLARAELALLSIVFVAVALSNGLVLAALARRGRRGHWAPIHVFIGHLCLADLAVALFQVLPQLAWKATDRFRGPDALCRAVKYLQMVGMYASSYMILAMTLDRHRAICRPMLAYRHGSGAHWNRPVLVAWAFSLLLSLPQLFIFAQRNVEGGSGVTDCWACFAEPWGRRTYVTWIALMVFVAPTLGIAACQVLIFREIHASLVPGPSERPGGRRRGRRTGSPGEGAHVSAAVAKTVRMTLVIVVVYVLCWAPFFLVQLWAAWDPEAPLEGAPFVLLMLLASLNSCTNPWIYASFSSSVSSELRSLLCCARGRTPPSLGPQDESCTTASSSLAKDTSS,5.221848749616356
+C[C@H]1[C@@H](CCCN1C(=O)c1ccc(C)cc1-n1nccn1)Oc1ccc(cn1)C(F)(F)F,MEPSATPGAQPGVPTSSGEPFHLPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFLIALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAVMVPQAAVMECSSVLPELANRTRLFSVCDERWADELYPKIYHSCFFFVTYLAPLGLMGMAYFQIFRKLWGPQIPGTTSALVRNWKRPSEQLEAQHQGLCTEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPSSSARHKSLSLQSRCSVSKVSEHVVLTTVTTVLS,8.096910013008056
+CN1CCN(CC1)C1=C(Cl)C(=O)N(C1=O)c1cccc(c1)[N+]([O-])=O,MAESELMHIHSLAEHYLQYVLQVPAFESAPSQACRVLQRVAFSVQKEVEKNLKSYLDDFHVESIDTARIIFNQVMEKEFEDGIINWGRIVTIFAFGGVLLKKLPQEQIALDVCAYKQVSSFVAEFIMNNTGEWIRQNGGWEDGFIKKFEPKSGWLTFLQMTGQIWEMLFLLK,5.168130225719498
+FC(F)(F)Oc1ccc(CC(=O)Nc2cc(n[nH]2)C2CC2)cc1,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,5.1617177500853115
+CCCCC[C@H](O)c1c(\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C,METNFSTPLNEYEEVSYESAGYTVLRILPLVVLGVTFVLGVLGNGLVIWVAGFRMTRTVTTICYLNLALADFSFTATLPFLIVSMAMGEKWPFGWFLCKLIHIVVDINLFGSVFLIGFIALDRCICVLHPVWAQNHRTVSLAMKVIVGPWILALVLTLPVFLFLTTVTIPNGDTYCTFNFASWGGTPEERLKVAITMLTARGIIRFVIGFSLPMSIVAICYGLIAAKIHKKGMIKSSRPLRVLTAVVASFFICWFPFQLVALLGTVWLKEMLFYGKYKIIDILVNPTSSLAFFNSCLNPMLYVFVGQDFRERLIHSLPTSLERALSEDSAPTNDTAANSASPPAETELQAM,10.0
+[O-][N+](=O)c1cccc(c1)C#CCO[N-][C+]1CN2CCC1C2,MTLHSNSTTSPLFPNISSSWVHSPSEAGLPLGTVTQLGSYNISQETGNFSSNDTSSDPLGGHTIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAEAENFVHPTGSSRSCSSYELQQQGVKRSSRRKYGRCHFWFTTKSWKPSAEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSSILNSTKLPSSDNLQVSNEDLGTVDVERNAHKLQAQKSMGDGDNCQKDFTKLPIQLESAVDTGKTSDTNSSADKTTATLPLSFKEATLAKRFALKTRSQITKRKRMSLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLLCQCDKRKRRKQQYQQRQSVIFHKRVPEQAL,5.193887889830909
+Cc1cc(=O)n(cc1-c1ccnnc1)-c1ccc(Cl)cc1,MDYLLMIFSLLFVACQGAPETAVLGAELSAVGENGGEKPTPSPPWRLRRSKRCSCSSLMDKECVYFCHLDIIWVNTPEHVVPYGLGSPRSKRALENLLPTKATDRENRCQCASQKDKKCWNFCQAGKELRAEDIMEKDWNNHKKGKDCSKLGKKCIYQQLVRGRKIRRSSEEHLRQTRSETMRNSVKSSFHDPKLKGKPSRERYVTHNRAHW,3.6989700043360187
+Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1,MAAESLPFTLETVSSWELEAWYEDLQEVLSSDEIGGTYISSPGNEEEESKTFTTLDPASLAWLTEEPGPTEVTRTSQSPRSPDSSQSSMAQEEEEEEQGRTRKRKQSGQCPARPGKQRMKEKEQENERKVAQLAEENERLKQEIERLTREVETTRRALIDRMVSLHQA,5.403402904373539
+CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)C(N)=O,MNSSFHLHFLDLNLNATEGNLSGPNVKNKSSPCEDMGIAVEVFLTLGVISLLENILVIGAIVKNKNLHSPMYFFVCSLAVADMLVSMSSAWETITIYLLNNKHLVIADAFVRHIDNVFDSMICISVVASMCSLLAIAVDRYVTIFYALRYHHIMTARRSGAIIAGIWAFCTGCGIVFILYSESTYVILCLISMFFAMLFLLVSLYIHMFLLARTHVKRIAALPGASSARQRTSMQGAVTVTMLLGVFTVCWAPFFLHLTLMLSCPQNLYCSRFMSHFNMYLILIMCNSVMDPLIYAFRSQEMRKTFKEIICCRGFRIACSFPRRD,8.795880017344075
+CC(C)N1CCN(CC1)C(CN1CCN(CCCc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1,MDPLNLSWYDDDLERQNWSRPFNGSEGKADRPHYNYYAMLLTLLIFIIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPLLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRKRRKRVNTKRSSRAFRANLKTPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRMDAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSNPDSPAKPEKNGHAKIVNPRIAKFFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFMKILHC,6.1904402853647325
+CN1COC2CCCCC2(C1)c1ccc(Cl)c(Cl)c1,MEPELAAQKQPRPRRRSRRASGLSTEGATGPSADTSGSELDGRCSLRRGSSFTFLTPGPNWDFTLKRKRREKDDDVVSLSSLDLKEPSNKRVRPLARVTSLANLISPVRNGAVRRFGQTIQSFTLRGDHRSPASAQKFSSRSTVPTPAKRRSSALWSEMLDITMKESLTTREIRRQEAIYEMSRGEQDLIEDLKLARKAYHDPMLKLSIMSEEELTHIFGDLDSYIPLHEDLLTRIGEATKPDGTVEQIGHILVSWLPRLNAYRGYCSNQLAAKALLDQKKQDPRVQDFLQRCLESPFSRKLDLWSFLDIPRSRLVKYPLLLKEILKHTPKEHPDVQLLEDAILIIQGVLSDINLKKGESECQYYIDKLEYLDEKQRDPRIEASKVLLCHGELRSKSGHKLYIFLFQDILVLTRPVTRNERHSYQVYRQPIPVQELVLEDLQDGDVRMGGSFRGAFSNSEKAKNIFRIRFHDPSPAQSHTLQANDVFHKQQWFNCIRAAIAPFQSAGSPPELQGLPELHEECEGNHPSARKLTAQRRASTVSSVTQVEVDENAYRCGSGMQMAEDSKSLKTHQTQPGIRRARDKALSGGKRKETLV,7.494850021680094
+CN1CCN2C(C1)c1sccc1Cc1ccccc21,MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLFTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIVTVWVISAVISFPPLISFEKKRGRSGQPSAEPRCEINDQKWYVISSSIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDATAAELPGSAERRPNGLGPERGGVGPVGAEVESLQVQLNGAPGEPAPAGAGADALDLEESSSSEHAERPPGSRRSERGPRAKGKARASQVKPGDSLPRRGPGATGLGAPTAGPAEERSGGGAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAIGCPVPPTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV,8.522878745280337
+FC(F)(F)Oc1cccc(COc2ccc(Br)cc2OC2CNC2)c1,MMDVNSSGRPDLYGHLRSLILPEVGRGLQDLSPDGGAHPVVSSWMPHLLSGFLEVTASPAPTWDAPPDNVSGCGEQINYGRVEKVVIGSILTLITLLTIAGNCLVVISVCFVKKLRQPSNYLIVSLALADLSVAVAVMPFVSVTDLIGGKWIFGHFFCNVFIAMDVMCCTASIMTLCVISIDRYLGITRPLTYPVRQNGKCMAKMILSVWLLSASITLPPLFGWAQNVNDDKVCLISQDFGYTIYSTAVAFYIPMSVMLFMYYQIYKAARKSAAKHKFPGFPRVQPESVISLNGVVKLQKEVEECANLSRLLKHERKNISIFKREQKAATTLGIIVGAFTVCWLPFFLLSTARPFICGTSCSCIPLWVERTCLWLGYANSLINPFIYAFFNRDLRTTYRSLLQCQYRNINRKLSAAGMHEALKLAERPERSEFVLQNSDHCGKKGHDT,8.0
+CC(=O)Nc1ccc(cc1)-c1nc2c(OC3CCN(C3)C(=O)OC(C)(C)C)ncnc2n1C,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,6.853871964321762
+CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1,MGDEKDSWKVKTLDEILQEKKRRKEQEEKAEIKRLKNSDDRDSKRDSLEEGELRDHCMEITIRNSPYRREDSMEDRGEEDDSLAIKPPQQMSRKEKVHHRKDEKRKEKWKHARVKEREHERRKRHREEQDKARREWERQKRREMAREHSRRERDRLEQLERKRERERKMREQQKEQREQKERERRAEERRKEREARREVSAHHRTMREDYSDKVKASHWSRSPPRPPRERFELGDGRKPGEARPAPAQKPAQLKEEKMEERDLLSDLQDISDSERKTSSAESSSAESGSGSEEEEEEEEEEEEEGSTSEESEEEEEEEEEEEEETGSNSEEASEQSAEEVSEEEMSEDEERENENHLLVVPESRFDRDSGESEEAEEEVGEGTPQSSALTEGDYVPDSPALLPIELKQELPKYLPALQGCRSVEEFQCLNRIEEGTYGVVYRAKDKKTDEIVALKRLKMEKEKEGFPITSLREINTILKAQHPNIVTVREIVVGSNMDKIYIVMNYVEHDLKSLMETMKQPFLPGEVKTLMIQLLRGVKHLHDNWILHRDLKTSNLLLSHAGILKVGDFGLAREYGSPLKAYTPVVVTQWYRAPELLLGAKEYSTAVDMWSVGCIFGELLTQKPLFPGNSEIDQINKVFKELGTPSEKIWPGYSELPVVKKMTFSEHPYNNLRKRFGALLSDQGFDLMNKFLTYFPGRRISAEDGLKHEYFRETPLPIDPSMFPTWPAKSEQQRVKRGTSPRPPEGGLGYSQLGDDDLKETGFHLTTTNQGASAAGPGFSLKF,5.886056647693163
+CNc1ncc(-c2cc(F)c(O)c(F)c2)c(n1)-c1ccc(C)cc1,MPLAQLADPWQKMAVESPSDSAENGQQIMDEPMGEEEINPQTEEGSIKEIAITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMKVLKKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKESIDHEKKAYSFCGTVEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPATGRPEDTFYFDPEFTAKTPKDSPGIPPSANAHQLFRGFSFVAITSDDESQAMQTVGVHSIVQQLHRNSIQFTDGYEVKEDIGVGSYSVCKRCIHKATNMEFAVKIIDKSKRDPTEEIEILLRYGQHPNIITLKDVYDDGKYVYVVTELMKGGELLDKILRQKFFSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRICDFGFAKQLRAENGLLMTPCYTANFVAPEVLKRQGYDAACDIWSLGVLLYTMLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKMLHVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSALNRNQSPVLEPVGRSTLAQRRGIKKITSTAL,6.161150909262744
+Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O,PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKRKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIRVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLRTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLFLDGID,5.508638306165727
+CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,MNFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKSVTEFNGDTITNTMTLGDIVYKRVSKRI,5.221848749616356
+NS(=O)(=O)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2C(F)(F)F)cc1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,8.387216143280265
+C[C@@]12CN(c3ccccc3)c3ccccc3[C@@H]1CCN2,MANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPASRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR,5.0
+CN1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)C1,MAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL,4.301029995663981
+Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NCc1ccc(CO)o1,MFGLKRNAVIGLNLYCGGAGLGAGSGGATRPGGRLLATEKEASARREIGGGEAGAVIGGSAGASPPSTLTPDSRRVARPPPIGAEVPDVTATPARLLFFAPTRRAAPLEEMEAPAADAIMSPEEELDGYEPEPLGKRPAVLPLLELVGESGNNTSTDGSLPSTPPPAEEEEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAGVAGVGAGLAYLIR,7.1249387366083
+CCCC[C@H](NC(=O)O[C@H]1C[C@@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1,MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI,7.200659450546418
+COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)c1cccc(C)c1C(=O)NO,MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRSYSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTQDGNADGKPCQFPFIFQGQSYSACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYSTCTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSERPTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYWRFSEGRGSRPQGPFLIADKWPALPRKLDSVFEERLSKKLFFFSGRQVWVYTGASVLGPRRLDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLDTHDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED,6.356547323513812
+ONC(=O)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,MHSFPPLLLLLFWGVVSHSFPATLETQEQDVDLVQKYLEKYYNLKNDGRQVEKRRNSGPVVEKLKQMQEFFGLKVTGKPDAETLKVMKQPRCGVPDVAQFVLTEGNPRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGIQAIYGRSQNPVQPIGPQTPKACDSKLTFDAITTIRGEVMFFKDRFYMRTNPFYPEVELNFISVFWPQLPNGLEAAYEFADRDEVRFFKGNKYWAVQGQNVLHGYPKDIYSSFGFPRTVKHIDAALSEENTGKTYFFVANKYWRYDEYKRSMDPGYPKMIAHDFPGIGHKVDAVFMKDGFFYFFHGTRQYKFDPKTKRILTLQKANSWFNCRKN,5.0
+CONc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccc(OC)cc1,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,5.7495799976911055
+Cn1cnc2ncn(Cc3nc(no3)[C@H]3[C@@H]4CC(=C[C@H]34)c3cccc(F)c3)c(=O)c12,MKRSLRKMWRPGEKKEPQGVVYEDVPDDTEDFKESLKVVFEGSAYGLQNFNKQKKLKRCDDMDTFFLHYAAAEGQIELMEKITRDSSLEVLHEMDDYGNTPLHCAVEKNQIESVKFLLSRGANPNLRNFNMMAPLHIAVQGMNNEVMKVLLEHRTIDVNLEGENGNTAVIIACTTNNSEALQILLKKGAKPCKSNKWGCFPIHQAAFSGSKECMEIILRFGEEHGYSRQLHINFMNNGKATPLHLAVQNGDLEMIKMCLDNGAQIDPVEKGRCTAIHFAATQGATEIVKLMISSYSGSVDIVNTTDGCHETMLHRASLFDHHELADYLISVGADINKIDSEGRSPLILATASASWNIVNLLLSKGAQVDIKDNFGRNFLHLTVQQPYGLKNLRPEFMQMQQIKELVMDEDNDGCTPLHYACRQGGPGSVNNLLGFNVSIHSKSKDKKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDEDGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEVVLTIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHSTEDKSCRDYYIEYNFKYLQCPLEFTKKTPTQDVIYEPLTALNAMVQNNRIELLNHPVCKEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMAFNSTGIINETSDHSEILDTTNSYLIKTCMILVFLSSIFGYCKEAGQIFQQKRNYFMDISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQRFENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPLLSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVLMNLLIGLAVGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKSTIVYPNKPRSGGMLFHIFCFLFCTGEIRQEIPNADKSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQKMEIISETEDDDSHCSFQDRFKKEQMEQRNSRWNTVLRAVKAKTHHLEP,8.011887159731648
+FC(F)(F)c1cnc(NC2CC(F)(F)CC2NC(=O)c2ccccc2-n2nccn2)cn1,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,6.924453038607469
+COC(CCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1)OC,PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,10.096910013008056
+Fc1ccc(cc1)C1CNC(=O)C11CCN(CC1)C1(CCCCC1)c1ccc(F)cc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,5.0
+COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1,HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNVIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES,5.154901959985743
+C\C=C1/NC(=O)[C@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C,MDLRVGQRPPVEPPPEPTLLALQRPQRLHHHLFLAGLQQQRSVEPMRLSMDTPMPELQVGPQEQELRQLLHKDKSKRSAVASSVVKQKLAEVILKKQQAALERTVHPNSPGIPYRTLEPLETEGATRSMLSSFLPPVPSLPSDPPEHFPLRKTVSEPNLKLRYKPKKSLERRKNPLLRKESAPPSLRRRPAETLGDSSPSSSSTPASGCSSPNDSEHGPNPILGSEALLGQRLRLQETSVAPFALPTVSLLPAITLGLPAPARADSDRRTHPTLGPRGPILGSPHTPLFLPHGLEPEAGGTLPSRLQPILLLDPSGSHAPLLTVPGLGPLPFHFAQSLMTTERLSGSGLHWPLSRTRSEPLPPSATAPPPPGPMQPRLEQLKTHVQVIKRSAKPSEKPRLRQIPSAEDLETDGGGPGQVVDDGLEHRELGHGQPEARGPAPLQQHPQVLLWEQQRLAGRLPRGSTGDTVLLPLAQGGHRPLSRAQSSPAAPASLSAPEPASQARVLSSSETPARTLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQRMFVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRLASCPDSWVPRVPGADKEEVEAVTALASLSVGILAEDRPSEQLVEEEEPMNL,5.7544873321858505
+CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS,7.522878745280337
+CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c4OCOc4ccc3Cl)c12,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,5.920818753952375
+[O-][N+](=O)c1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(Cl)cc1,MSSSNVEVFIPVSQGNTNGFPATASNDLKAFTEGAVLSFHNICYRVKLKSGFLPCRKPVEKEILSNINGIMKPGLNAILGPTGGGKSSLLDVLAARKDPSGLSGDVLINGAPRPANFKCNSGYVVQDDVVMGTLTVRENLQFSAALRLATTMTNHEKNERINRVIQELGLDKVADSKVGTQFIRGVSGGERKRTSIGMELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIFSIHQPRYSIFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPADFFLDIINGDSTAVALNREEDFKATEIIEPSKQDKPLIEKLAEIYVNSSFYKETKAELHQLSGGEKKKKITVFKEISYTTSFCHQLRWVSKRSFKNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGVLFFLTTNQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLPMRMLPSIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQSVVSVATLLMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQHNEFLGQNFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKNHVALACMIVIFLTIAYLKLLFLKKYS,5.0
+COc1ccc(CCC2CCc3cc(ccc3C2)[C@H]2CC[C@@](N)(COP(O)(O)=O)C2)cc1,MPSTDLLMLKAFEPYLEILEVYSTKAKNYVNGHCTKYEPWQLIAWSVVWTLLIVWGYEFVFQPESLWSRFKKKCFKLTRKMPIIGRKIQDKLNKTKDDISKNMSFLKVDKEYVKALPSQGLSSSAVLEKLKEYSSMDAFWQEGRASGTVYSGEEKLTELLVKAYGDFAWSNPLHPDIFPGLRKIEAEIVRIACSLFNGGPDSCGCVTSGGTESILMACKAYRDLAFEKGIKTPEIVAPQSAHAAFNKAASYFGMKIVRVPLTKMMEVDVRAMRRAISRNTAMLVCSTPQFPHGVIDPVPEVAKLAVKYKIPLHVDACLGGFLIVFMEKAGYPLEHPFDFRVKGVTSISADTHKYGYAPKGSSLVLYSDKKYRNYQFFVDTDWQGGIYASPTIAGSRPGGISAACWAALMHFGENGYVEATKQIIKTARFLKSELENIKGIFVFGNPQLSVIALGSRDFDIYRLSNLMTAKGWNLNQLQFPPSIHFCITLLHARKRVAIQFLKDIRESVTQIMKNPKAKTTGMGAIYGMAQTTVDRNMVAELSSVFLDSLYSTDTVTQGSQMNGSPKPH,7.259637310505756
+Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F,MSDGLDNEEKPPAPPLRMNSNNRDSSALNHSSKPLPMAPEEKNKKARLRSIFPGGGDKTNKKKEKERPEISLPSDFEHTIHVGFDAVTGEFTPDLYGSQMCPGKLPEGIPEQWARLLQTSNITKLEQKKNPQAVLDVLKFYDSKETVNNQKYMSFTSGDKSAHGYIAAHPSSTKTASEPPLAPPVSEEEDEEEEEEEDENEPPPVIAPRPEHTKSIYTRSVVESIASPAVPNKEVTPPSAENANSSTLYRNTDRQRKKSKMTDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTALDIATGQEVAIKQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALDFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMVEGEPPYLNENPLRALYLIATNGTPELQNPERLSAVFRDFLNRCLEMDVDRRGSAKELLQHPFLKLAKPLSSLTPLIIAAKEAIKNSSR,5.0
+NC(=O)Cn1cc(cn1)-c1cnc2ncc(Cc3ccc4ncccc4c3)n2n1,MKAPAVLAPGILVLLFTLVQRSNGECKEALAKSEMNVNMKYQLPNFTAETPIQNVILHEHHIFLGATNYIYVLNEEDLQKVAEYKTGPVLEHPDCFPCQDCSSKANLSGGVWKDNINMALVVDTYYDDQLISCGSVNRGTCQRHVFPHNHTADIQSEVHCIFSPQIEEPSQCPDCVVSALGAKVLSSVKDRFINFFVGNTINSSYFPDHPLHSISVRRLKETKDGFMFLTDQSYIDVLPEFRDSYPIKYVHAFESNNFIYFLTVQRETLDAQTFHTRIIRFCSINSGLHSYMEMPLECILTEKRKKRSTKKEVFNILQAAYVSKPGAQLARQIGASLNDDILFGVFAQSKPDSAEPMDRSAMCAFPIKYVNDFFNKIVNKNNVRCLQHFYGPNHEHCFNRTLLRNSSGCEARRDEYRTEFTTALQRVDLFMGQFSEVLLTSISTFIKGDLTIANLGTSEGRFMQVVVSRSGPSTPHVNFLLDSHPVSPEVIVEHTLNQNGYTLVITGKKITKIPLNGLGCRHFQSCSQCLSAPPFVQCGWCHDKCVRSEECLSGTWTQQICLPAIYKVFPNSAPLEGGTRLTICGWDFGFRRNNKFDLKKTRVLLGNESCTLTLSESTMNTLKCTVGPAMNKHFNMSIIISNGHGTTQYSTFSYVDPVITSISPKYGPMAGGTLLTLTGNYLNSGNSRHISIGGKTCTLKSVSNSILECYTPAQTISTEFAVKLKIDLANRETSIFSYREDPIVYEIHPTKSFISGGSTITGVGKNLNSVSVPRMVINVHEAGRNFTVACQHRSNSEIICCTTPSLQQLNLQLPLKTKAFFMLDGILSKYFDLIYVHNPVFKPFEKPVMISMGNENVLEIKGNDIDPEAVKGEVLKVGNKSCENIHLHSEAVLCTVPNDLLKLNSELNIEWKQAISSTVLGKVIVQPDQNFTGLIAGVVSISTALLLLLGFFLWLKKRKQIKDLGSELVRYDARVHTPHLDRLVSARSVSPTTEMVSNESVDYRATFPEDQFPNSSQNGSCRQVQYPLTDMSPILTSGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVKCVAPYPSLLSSEDNADDEVDTRPASFWETS,6.301029995663981
+Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1,MESLVPGFNEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVPHVGEIPVAYRKVLLRKNGNKGAGGHSYGADLKSFDLGDELGTDPYEDFQENWNTKHSSGVTRELMRELNGGAYTRYVDNNFCGPDGYPLECIKDLLARAGKASCTLSEQLDFIDTKRGVYCCREHEHEIAWYTERSEKSYELQTPFEIKLAKKFDTFNGECPNFVFPLNSIIKTIQPRVEKKKLDGFMGRIRSVYPVASPNECNQMCLSTLMKCDHCGETSWQTGDFVKATCEFCGTENLTKEGATTCGYLPQNAVVKIYCPACHNSEVGPEHSLAEYHNESGLKTILRKGGRTIAFGGCVFSYVGCHNKCAYWVPRASANIGCNHTGVVGEGSEGLNDNLLEILQKEKVNINIVGDFKLNEEIAIILASFSASTSAFVETVKGLDYKAFKQIVESCGNFKVTKGKAKKGAWNIGEQKSILSPLYAFASEAARVVRSIFSRTLETAQNSVRVLQKAAITILDGISQYSLRLIDAMMFTSDLATNNLVVMAYITGGVVQLTSQWLTNIFGTVYEKLKPVLDWLEEKFKEGVEFLRDGWEIVKFISTCACEIVGGQIVTCAKEIKESVQTFFKLVNKFLALCADSIIIGGAKLKALNLGETFVTHSKGLYRKCVKSREETGLLMPLKAPKEIIFLEGETLPTEVLTEEVVLKTGDLQPLEQPTSEAVEAPLVGTPVCINGLMLLEIKDTEKYCALAPNMMVTNNTFTLKGGAPTKVTFGDDTVIEVQGYKSVNITFELDERIDKVLNEKCSAYTVELGTEVNEFACVVADAVIKTLQPVSELLTPLGIDLDEWSMATYYLFDESGEFKLASHMYCSFYPPDEDEEEGDCEEEEFEPSTQYEYGTEDDYQGKPLEFGATSAALQPEEEQEEDWLDDDSQQTVGQQDGSEDNQTTTIQTIVEVQPQLEMELTPVVQTIEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEKQVEQKIAEIPKEEVKPFITESKPSVEQRKQDDKKIKACVEEVTTTLEETKFLTENLLLYIDINGNLHPDSATLVSDIDITFLKKDAPYIVGDVVQEGVLTAVVIPTKKAGGTTEMLAKALRKVPTDNYITTYPGQGLNGYTVEEAKTVLKKCKSAFYILPSIISNEKQEILGTVSWNLREMLAHAEETRKLMPVCVETKAIVSTIQRKYKGIKIQEGVVDYGARFYFYTSKTTVASLINTLNDLNETLVTMPLGYVTHGLNLEEAARYMRSLKVPATVSVSSPDAVTAYNGYLTSSSKTPEEHFIETISLAGSYKDWSYSGQSTQLGIEFLKRGDKSVYYTSNPTTFHLDGEVITFDNLKTLLSLREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPVTYKLDGVVCTEIDPKLDNYYKKDNSYFTEQPIDLVPNQPYPNASFDNFKFVCDNIKFADDLNQLTGYKKPASRELKVTFFPDLNGDVVAIDYKHYTPSFKKGAKLLHKPIVWHVNNATNKATYKPNTWCIRCLWSTKPVETSNSFDVLKSEDAQGMDNLACEDLKPVSEEVVENPTIQKDVLECNVKTTEVVGDIILKPANNSLKITEEVGHTDLMAAYVDNSSLTIKKPNELSRVLGLKTLATHGLAAVNSVPWDTIANYAKPFLNKVVSTTTNIVTRCLNRVCTNYMPYFFTLLLQLCTFTRSTNSRIKASMPTTIAKNTVKSVGKFCLEASFNYLKSPNFSKLINIIIWFLLLSVCLGSLIYSTAALGVLMSNLGMPSYCTGYREGYLNSTNVTIATYCTGSIPCSVCLSGLDSLDTYPSLETIQITISSFKWDLTAFGLVAEWFLAYILFTRFFYVLGLAAIMQLFFSYFAVHFISNSWLMWLIINLVQMAPISAMVRMYIFFASFYYVWKSYVHVVDGCNSSTCMMCYKRNRATRVECTTIVNGVRRSFYVYANGGKGFCKLHNWNCVNCDTFCAGSTFISDEVARDLSLQFKRPINPTDQSSYIVDSVTVKNGSIHLYFDKAGQKTYERHSLSHFVNLDNLRANNTKGSLPINVIVFDGKSKCEESSAKSASVYYSQLMCQPILLLDQALVSDVGDSAEVAVKMFDAYVNTFSSTFNVPMEKLKTLVATAEAELAKNVSLDNVLSTFISAARQGFVDSDVETKDVVECLKLSHQSDIEVTGDSCNNYMLTYNKVENMTPRDLGACIDCSARHINAQVAKSHNIALIWNVKDFMSLSEQLRKQIRSAAKKNNLPFKLTCATTRQVVNVVTTKIALKGGKIVNNWLKQLIKVTLVFLFVAAIFYLITPVHVMSKHTDFSSEIIGYKAIDGGVTRDIASTDTCFANKHADFDTWFSQRGGSYTNDKACPLIAAVITREVGFVVPGLPGTILRTTNGDFLHFLPRVFSAVGNICYTPSKLIEYTDFATSACVLAAECTIFKDASGKPVPYCYDTNVLEGSVAYESLRPDTRYVLMDGSIIQFPNTYLEGSVRVVTTFDSEYCRHGTCERSEAGVCVSTSGRWVLNNDYYRSLPGVFCGVDAVNLLTNMFTPLIQPIGALDISASIVAGGIVAIVVTCLAYYFMRFRRAFGEYSHVVAFNTLLFLMSFTVLCLTPVYSFLPGVYSVIYLYLTFYLTNDVSFLAHIQWMVMFTPLVPFWITIAYIICISTKHFYWFFSNYLKRRVVFNGVSFSTFEEAALCTFLLNKEMYLKLRSDVLLPLTQYNRYLALYNKYKYFSGAMDTTSYREAACCHLAKALNDFSNSGSDVLYQPPQTSITSAVLQSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSAVKRTIKGTHHWLLLTILTSLLVLVQSTQWSLFFFLYENAFLPFAMGIIAMSAFAMMFVKHKHAFLCLFLLPSLATVAYFNMVYMPASWVMRIMTWLDMVDTSLSGFKLKDCVMYASAVVLLILMTARTVYDDGARRVWTLMNVLTLVYKVYYGNALDQAISMWALIISVTSNYSGVVTTVMFLARGIVFMCVEYCPIFFITGNTLQCIMLVYCFLGYFCTCYFGLFCLLNRYFRLTLGVYDYLVSTQEFRYMNSQGLLPPKNSIDAFKLNIKLLGVGGKPCIKVATVQSKMSDVKCTSVVLLSVLQQLRVESSSKLWAQCVQLHNDILLAKDTTEAFEKMVSLLSVLLSMQGAVDINKLCEEMLDNRATLQAIASEFSSLPSYAAFATAQEAYEQAVANGDSEVVLKKLKKSLNVAKSEFDRDAAMQRKLEKMADQAMTQMYKQARSEDKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVIPDYNTYKNTCDGTTFTYASALWEIQQVVDADSKIVQLSEISMDNSPNLAWPLIVTALRANSAVKLQNNELSPVALRQMSCAAGTTQTACTDDNALAYYNTTKGGRFVLALLSDLQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRGMVLGSLAATVRLQAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQSADAQSFLNRVCGVSAARLTPCGTGTSTDVVYRAFDIYNDKVAGFAKFLKTNCCRFQEKDEDDNLIDSYFVVKRHTFSNYQHEETIYNLLKDCPAVAKHDFFKFRIDGDMVPHISRQRLTKYTMADLVYALRHFDEGNCDTLKEILVTYNCCDDDYFNKKDWYDFVENPDILRVYANLGERVRQALLKTVQFCDAMRNAGIVGVLTLDNQDLNGNWYDFGDFIQTTPGSGVPVVDSYYSLLMPILTLTRALTAESHVDTDLTKPYIKWDLLKYDFTEERLKLFDRYFKYWDQTYHPNCVNCLDDRCILHCANFNVLFSTVFPPTSFGPLVRKIFVDGVPFVVSTGYHFRELGVVHNQDVNLHSSRLSFKELLVYAADPAMHAASGNLLLDKRTTCFSVAALTNNVAFQTVKPGNFNKDFYDFAVSKGFFKEGSSVELKHFFFAQDGNAAISDYDYYRYNLPTMCDIRQLLFVVEVVDKYFDCYDGGCINANQVIVNNLDKSAGFPFNKWGKARLYYDSMSYEDQDALFAYTKRNVIPTITQMNLKYAISAKNRARTVAGVSICSTMTNRQFHQKLLKSIAATRGATVVIGTSKFYGGWHNMLKTVYSDVENPHLMGWDYPKCDRAMPNMLRIMASLVLARKHTTCCSLSHRFYRLANECAQVLSEMVMCGGSLYVKPGGTSSGDATTAYANSVFNICQAVTANVNALLSTDGNKIADKYVRNLQHRLYECLYRNRDVDTDFVNEFYAYLRKHFSMMILSDDAVVCFNSTYASQGLVASIKNFKSVLYYQNNVFMSEAKCWTETDLTKGPHEFCSQHTMLVKQGDDYVYLPYPDPSRILGAGCFVDDIVKTDGTLMIERFVSLAIDAYPLTKHPNQEYADVFHLYLQYIRKLHDELTGHMLDMYSVMLTNDNTSRYWEPEFYEAMYTPHTVLQAVGACVLCNSQTSLRCGACIRRPFLCCKCCYDHVISTSHKLVLSVNPYVCNAPGCDVTDVTQLYLGGMSYYCKSHKPPISFPLCANGQVFGLYKNTCVGSDNVTDFNAIATCDWTNAGDYILANTCTERLKLFAAETLKATEETFKLSYGIATVREVLSDRELHLSWEVGKPRPPLNRNYVFTGYRVTKNSKVQIGEYTFEKGDYGDAVVYRGTTTYKLNVGDYFVLTSHTVMPLSAPTLVPQEHYVRITGLYPTLNISDEFSSNVANYQKVGMQKYSTLQGPPGTGKSHFAIGLALYYPSARIVYTACSHAAVDALCEKALKYLPIDKCSRIIPARARVECFDKFKVNSTLEQYVFCTVNALPETTADIVVFDEISMATNYDLSVVNARLRAKHYVYIGDPAQLPAPRTLLTKGTLEPEYFNSVCRLMKTIGPDMFLGTCRRCPAEIVDTVSALVYDNKLKAHKDKSAQCFKMFYKGVITHDVSSAINRPQIGVVREFLTRNPAWRKAVFISPYNSQNAVASKILGLPTQTVDSSQGSEYDYVIFTQTTETAHSCNVNRFNVAITRAKVGILCIMSDRDLYDKLQFTSLEIPRRNVATLQAENVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTTLPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHISTIGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSVKGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSRNLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGLHLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLLLDDFVEIIKSQDLSVVSKVVKVTIDYTEISFMLWCKDGHVETFYPKLQSSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN,6.481486060122112
+Cn1cc(cc(NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c1=O)-c1ccccc1F,MEKKCTLNFLVLLPFFMILVTAELEESPEDSIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVNTHEKVKTALNLFYLTIIGHGLSIASLLISLGIFFYFKSLSCQRITLHKNLFFSFVCNSVVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLIPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLIPWRPEGKIAEEVYDYIMHILMHFQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNSFSNSEALRSASYTVSTISDGPGYSHDCPSEHLNGKSIHDIENVLLKPENLYN,6.321481620959886
+COc1cccc(F)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1,MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW,6.79317412396815
+Cc1nnc2ccc3n(Cc4ccccc4)c(cc3n12)C(=O)NC1CCC1,MLQNVTPHNKLPGEGNAGLLGLGPEAAAPGKRIRKPSLLYEGFESPTMASVPALQLTPANPPPPEVSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKNSHKKGAKLAALQGSVTSAHQVPAVSSVSHTALYTPPPEIPTTVLNIPHPSVISSPLLKSLHSAGPPLLAVTAAPPAQPLAKKKGVKRKADTTTPTPTAILAPGSPASPPGSLEPKAARLPPMRRESGRPIKPPRKDLPDSQQQHQSSKKGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPDEPLEPGPLPVSTAMPPGLAKSSSESSSEESSSESSSEEEEEEDEEDEEEEESESSDSEEERAHRLAELQEQLRAVHEQLAALSQGPISKPKRKREKKEKKKKRKAEKHRGRAGADEDDKGPRAPRPPQPKKSKKASGSGGGSAALGPSGFGPSGGSGTKLPKKATKTAPPALPTGYDSEEEEESRPMSYDEKRQLSLDINKLPGEKLGRVVHIIQAREPSLRDSNPEEIEIDFETLKPSTLRELERYVLSCLRKKPRKPYTIKKPVGKTKEELALEKKRELEKRLQDVSGQLNSTKKPPKKANEKTESSSAQQVAVSRLSASSSSSDSSSSSSSSSSSDTSDSDSG,6.0
+OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,7.522878745280337
+Fc1ccc(cc1)-n1ccc(OCCOc2cc(Cl)ccn2)cc1=O,MKMLTRLQILMLALFSKGFLLSLGDHNFMRREIKIEGDLVLGGLFPINEKGTGTEECGRINEDRGIQRLEAMLFAIDEINKDNYLLPGVKLGVHILDTCSRDTYALEQSLEFVRASLTKVDEAEYMCPDGSYAIQENIPLLIAGVIGGSYSSVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFYQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFEQEARLRNICIATAEKVGRSNIRKSYDSVIRELLQKPNARVVVLFMRSDDSRELIAAANRVNASFTWVASDGWGAQESIVKGSEHVAYGAITLELASHPVRQFDRYFQSLNPYNNHRNPWFRDFWEQKFQCSLQNKRNHRQVCDKHLAIDSSNYEQESKIMFVVNAVYAMAHALHKMQRTLCPNTTKLCDAMKILDGKKLYKEYLLKINFTAPFNPNKGADSIVKFDTFGDGMGRYNVFNLQQTGGKYSYLKVGHWAETLSLDVDSIHWSRNSVPTSQCSDPCAPNEMKNMQPGDVCCWICIPCEPYEYLVDEFTCMDCGPGQWPTADLSGCYNLPEDYIKWEDAWAIGPVTIACLGFLCTCIVITVFIKHNNTPLVKASGRELCYILLFGVSLSYCMTFFFIAKPSPVICALRRLGLGTSFAICYSALLTKTNCIARIFDGVKNGAQRPKFISPSSQVFICLGLILVQIVMVSVWLILETPGTRRYTLPEKRETVILKCNVKDSSMLISLTYDVVLVILCTVYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCISVSLSGFVVLGCLFAPKVHIVLFQPQKNVVTHRLHLNRFSVSGTATTYSQSSASTYVPTVCNGREVLDSTTSSL,5.840132152907433
+COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,MVVFNGLLKIKICEAVSLKPTAWSLRHAVGPRPQTFLLDPYIALNVDDSRIGQTATKQKTNSPAWHDEFVTDVCNGRKIELAVFHDAPIGYDDFVANCTIQFEELLQNGSRHFEDWIDLEPEGRVYVIIDLSGSSGEAPKDNEERVFRERMRPRKRQGAVRRRVHQVNGHKFMATYLRQPTYCSHCRDFIWGVIGKQGYQCQVCTCVVHKRCHELIITKCAGLKKQETPDQVGSQRFSVNMPHKFGIHNYKVPTFCDHCGSLLWGLLRQGLQCKVCKMNVHRRCETNVAPNCGVDARGIAKVLADLGVTPDKITNSGQRRKKLIAGAESPQPASGSSPSEEDRSKSAPTSPCDQEIKELENNIRKALSFDNRGEEHRAASSPDGQLMSPGENGEVRQGQAKRLGLDEFNFIKVLGKGSFGKVMLAELKGKDEVYAVKVLKKDVILQDDDVDCTMTEKRILALARKHPYLTQLYCCFQTKDRLFFVMEYVNGGDLMFQIQRSRKFDEPRSRFYAAEVTSALMFLHQHGVIYRDLKLDNILLDAEGHCKLADFGMCKEGILNGVTTTTFCGTPDYIAPEILQELEYGPSVDWWALGVLMYEMMAGQPPFEADNEDDLFESILHDDVLYPVWLSKEAVSILKAFMTKNPHKRLGCVASQNGEDAIKQHPFFKEIDWVLLEQKKIKPPFKPRIKTKRDVNNFDQDFTREEPVLTLVDEAIVKQINQEEFKGFSYFGEDLMP,5.055024091587952
+Cc1cc(COc2ccc(CC3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1,MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRSYSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTQDGNADGKPCQFPFIFQGQSYSACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYSTCTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSERPTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYWRFSEGRGSRPQGPFLIADKWPALPRKLDSVFEERLSKKLFFFSGRQVWVYTGASVLGPRRLDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLDTHDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED,5.672028376376989
+O=C(CCc1ccccc1)Nc1cccc(Cc2n[nH]c(=O)c3CCCCc23)c1,MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKVGHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKSNRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQLKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKAQNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSGQLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPETSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLTGTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSPWGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLEHSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNKLEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPGTKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW,7.107905397309519
+NS(=O)(=O)c1ccc(OCC#C)cc1,MRMLLALLALSAARPSASAESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSRNVKEAQDPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKSGAPGRPLPWALPALLGPMLACLLAGFLR,5.760700520873107
+COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(CC4)C4COC4)c4ccccc34)c21,WKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIV,8.207608310501746
+OC(c1cc(F)cc(OCc2ccc3c(cc(=O)oc3c2)-c2ccc(F)cc2)c1)(C(F)(F)F)C(F)(F)F,MPSYTVTVATGSQWFAGTDDYIYLSLVGSAGCSEKHLLDKPFYNDFERGAVDSYDVTVDEELGEIQLVRIEKRKYWLNDDWYLKYITLKTPHGDYIEFPCYRWITGDVEVVLRDGRAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGCNPVLIRRCTELPEKLPVTTEMVECSLERQLSLEQEVQQGNIFIVDFELLDGIDANKTDPCTLQFLAAPICLLYKNLANKIVPIAIQLNQIPGDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGIAMYRQLPAVHPIFKLLVAHVRFTIAINTKAREQLICECGLFDKANATGGGGHVQMVQRAMKDLTYASLCFPEAIKARGMESKEDIPYYFYRDDGLLVWEAIRTFTAEVVDIYYEGDQVVEEDPELQDFVNDVYVYGMRGRKSSGFPKSVKSREQLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMARFRKNLEAIVSVIAERNKKKQLPYYYLSPDRIPNSVAI,7.259637310505756
+CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Br)cn12,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,7.552841968657781
+Cc1cc2nc([nH]c2cc1C)[C@@H]1CC(=C)CN1C(=O)c1ccccc1-n1nccn1,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,7.292429823902063
+CC(C)Cc1cc(ccc1C(O)=O)-c1ccc(CCNC[C@H](O)c2cnccc2N)cc1,MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL,5.494850021680094
+CCCCCCCC(=O)OC1CC2CC(OC(C)=O)C(C1)N2C,MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFSSPDGTTDDPLGGHTVWQVVFIAFLTGILALVTIIGNILVIVSFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLAIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAETENFVHPTGSSRSCSSYELQQQSMKRSNRRKYGRCHFWFTTKSWKPSSEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSTILNSTKLPSSDNLQVPEEELGMVDLERKADKLQAQKSVDDGGSFPKSFSKLPIQLESAVDTAKTSDVNSSVGKSTATLPLSFKEATLAKRFALKTRSQITKRKRMSLVKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTFWNLGYWLCYINSTVNPVCYALCNKTFRTTFKMLLLCQCDKKKRRKQQYQQRQSVIFHKRAPEQAL,-4.999999999999996
+Oc1cccc(c1)C(=O)c1ccc(s1)-c1ccc(O)c(O)c1,MARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFGDVPAKAEAGAEAGGGAGPGAEDEAGRGAVGDPELGDPPAAPQ,7.0655015487564325
+CN(C)Cc1cncc(c1)-c1cnc2[nH]nc(-c3nc4c(cncc4[nH]3)-c3cncc(c3)C(F)(F)F)c2c1,MAAASYDQLLKQVEALKMENSNLRQELEDNSNHLTKLETEASNMKEVLKQLQGSIEDEAMASSGQIDLLERLKELNLDSSNFPGVKLRSKMSLRSYGSREGSVSSRSGECSPVPMGSFPRRGFVNGSRESTGYLEELEKERSLLLADLDKEEKEKDWYYAQLQNLTKRIDSLPLTENFSLQTDMTRRQLEYEARQIRVAMEEQLGTCQDMEKRAQRRIARIQQIEKDILRIRQLLQSQATEAERSSQNKHETGSHDAERQNEGQGVGEINMATSGNGQGSTTRMDHETASVLSSSSTHSAPRRLTSHLGTKVEMVYSLLSMLGTHDKDDMSRTLLAMSSSQDSCISMRQSGCLPLLIQLLHGNDKDSVLLGNSRGSKEARARASAALHNIIHSQPDDKRGRREIRVLHLLEQIRAYCETCWEWQEAHEPGMDQDKNPMPAPVEHQICPAVCVLMKLSFDEEHRHAMNELGGLQAIAELLQVDCEMYGLTNDHYSITLRRYAGMALTNLTFGDVANKATLCSMKGCMRALVAQLKSESEDLQQVIASVLRNLSWRADVNSKKTLREVGSVKALMECALEVKKESTLKSVLSALWNLSAHCTENKADICAVDGALAFLVGTLTYRSQTNTLAIIESGGGILRNVSSLIATNEDHRQILRENNCLQTLLQHLKSHSLTIVSNACGTLWNLSARNPKDQEALWDMGAVSMLKNLIHSKHKMIAMGSAAALRNLMANRPAKYKDANIMSPGSSLPSLHVRKQKALEAELDAQHLSETFDNIDNLSPKASHRSKQRHKQSLYGDYVFDTNRHDDNRSDNFNTGNMTVLSPYLNTTVLPSSSSSRGSLDSSRSEKDRSLERERGIGLGNYHPATENPGTSSKRGLQISTTAAQIAKVMEEVSAIHTSQEDRSSGSTTELHCVTDERNALRRSSAAHTHSNTYNFTKSENSNRTCSMPYAKLEYKRSSNDSLNSVSSSDGYGKRGQMKPSIESYSEDDESKFCSYGQYPADLAHKIHSANHMDDNDGELDTPINYSLKYSDEQLNSGRQSPSQNERWARPKHIIEDEIKQSEQRQSRNQSTTYPVYTESTDDKHLKFQPHFGQQECVSPYRSRGANGSETNRVGSNHGINQNVSQSLCQEDDYEDDKPTNYSERYSEEEQHEEEERPTNYSIKYNEEKRHVDQPIDYSLKYATDIPSSQKQSFSFSKSSSGQSSKTEHMSSSSENTSTPSSNAKRQNQLHPSSAQSRSGQPQKAATCKVSSINQETIQTYCVEDTPICFSRCSSLSSLSSAEDEIGCNQTTQEADSANTLQIAEIKEKIGTRSAEDPVSEVPAVSQHPRTKSSRLQGSSLSSESARHKAVEFSSGAKSPSKSGAQTPKSPPEHYVQETPLMFSRCTSVSSLDSFESRSIASSVQSEPCSGMVSGIISPSDLPDSPGQTMPPSRSKTPPPPPQTAQTKREVPKNKAPTAEKRESGPKQAAVNAAVQRVQVLPDADTLLHFATESTPDGFSCSSSLSALSLDEPFIQKDVELRIMPPVQENDNGNETESEQPKESNENQEKEAEKTIDSEKDLLDDSDDDDIEILEECIISAMPTKSSRKAKKPAQTASKLPPPVARKPSQLPVYKLLPSQNRLQPQKHVSFTPGDDMPRVYCVEGTPINFSTATSLSDLTIESPPNELAAGEGVRGGAQSGEFEKRDTIPTEGRSTDEAQGGKTSSVTIPELDDNKAEEGDILAECINSAMPKGKSHKPFRVKKIMDQVQQASASSSAPNKNQLDGKKKKPTSPVKPIPQNTEYRTRVRKNADSKNNLNAERVFSDNKDSKKQNLKNNSKVFNDKLPNNEDRVRGSFAFDSPHHYTPIEGTPYCFSRNDSLSSLDFDDDDVDLSREKAELRKAKENKESEAKVTSHTELTSNQQSANKTQAIAKQPINRGQPKPILQKQSTFPQSSKDIPDRGAATDEKLQNFAIENTPVCFSHNSSLSSLSDIDQENNNKENEPIKETEPPDSQGEPSKPQASGYAPKSFHVEDTPVCFSRNSSLSSLSIDSEDDLLQECISSAMPKKKKPSRLKGDNEKHSPRNMGGILGEDLTLDLKDIQRPDSEHGLSPDSENFDWKAIQEGANSIVSSLHQAAAAACLSRQASSDSDSILSLKSGISLGSPFHLTPDQEEKPFTSNKGPRILKPGEKSTLETKKIESESKGIKGGKKVYKSLITGKVRSNSEISGQMKQPLQANMPSISRGRTMIHIPGVRNSSSSTSPVSKKGPPLKTPASKSPSEGQTATTSPRGAKPSVKSELSPVARQTSQIGGSSKAPSRSGSRDSTPSRPAQQPLSRPIQSPGRNSISPGRNGISPPNKLSQLPRTSSPSTASTKSSGSGKMSYTSPGRQMSQQNLTKQTGLSKNASSIPRSESASKGLNQMNNGNGANKKVELSRMSSTKSSGSESDRSERPVLVRQSTFIKEAPSPTLRRKLEESASFESLSPSSRPASPTRSQAQTPVLSPSLPDMSLSTHSSVQAGGWRKLPPNLSPTIEYNDGRPAKRHDIARSHSESPSRLPINRSGTWKREHSKHSSSLPRVSTWRRTGSSSSILSASSESSEKAKSEDEKHVNSISGTKQSKENQVSAKGTWRKIKENEFSPTNSTSQTVSSGATNGAESKTLIYQMAPAVSKTEDVWVRIEDCPINNPRSGRSPTGNTPPVIDSVSEKANPNIKDSKDNQAKQNVGNGSVPMRTVGLENRLNSFIQVDAPDQKGTEIKPGQNNPVPVSETNESSIVERTPFSSSSSSKHSSPSGTVAARVTPFNYNPSPRKSSADSTSARPSQIPTPVNNNTKKRDSKTDSTESSGTQSPKRHSGSYLVTSV,5.0
+CCCCN1CCC2(CC1)OC(CCCF)c1ccccc21,MQWAVGRRWLWVALFLAAVAVLTQIVWLWLGTQNFVFQREEIAQLARQYAGLDHELAFSKLIVELRRLHPVHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSPRHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLGFALADTVFSTQDFLTLFYTLRVYARALQLELTTYLFGQDP,8.346787486224656
+CNC(=O)[C@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1,MAQALLVPPGPESFRLFTRESLAAIEKRAAEEKAKKPKKEQDIDDENKPKPNSDLEAGKNLPFIYGDIPPEMVSEPLEDLDPYYVSKKTFVVLNKGKAIFRFSATSALYILTPLNPVRKIAIKILVHSLFSMLIMCTILTNCVFMTLSNPPDWTKNVEYTFTGIYTFESLIKILARGFCLEDFTFLRDPWNWLDFSVIVMAYVTEFVDLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLRNKCSQWPPSDSAFETNTTSYFNGTMDSNGTFVNVTMSTFNWKDYIADDSHFYVLDGQKDPLLCGNGSDAGQCPEGYICVKAGRNPNYGYTSFDTFSWAFLSLFRLMTQDYWENLYQLTLRAAGKTYMIFFVLVIFLGSFYLVNLILAVVAMAYEEQNQATLEEAEQKEAEFQQMLEQLKKQQEEAQAVAAASAASRDFSGIGGLGELLESSSEASKLSSKSAKEWRNRRKKRRQREHLEGNHRADGDRFPKSESEDSVKRRSFLLSLDGNPLTGDKKLCSPHQSLLSIRGSLFSPRRNSKTSIFSFRGRAKDVGSENDFADDEHSTFEDSESRRDSLFVPHRPGERRNSNGTTTETEVRKRRLSSYQISMEMLEDSSGRQRSMSIASILTNTMEELEESRQKCPPCWYRFANVFLIWDCCDAWLKVKHLVNLIVMDPFVDLAITICIVLNTLFMAMEHYPMTQQFSSVLTVGNLVFTGIFTAEMVLKIIAMDPYYYFQEGWNIFDGIIVSLSLMELGLANVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINVDCKLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQTMCLIVFMLVMVIGNLVVLNLFLALLLSSFSSDNLAATDDDNEMNNLQIAVGRMQKGIDFVKNKIRECFRKAFFRKPKVIEIQEGNKIDSCMSNNTGIEISKELNYLKDGNGTTSGVGTGSSVEKYVIDENDYMSFINNPSLTVTVPIAVGESDFENLNTEEFSSESELEESKEKLNATSSSEGSTVDVAPPREGEQAEIEPEEDLKPEACFTEGCIKKFPFCQVSTEEGKGKIWWNLRKTCYSIVEHNWFETFIVFMILLSSGALAFEDIYIEQRKTIKTMLEYADKVFTYIFILEMLLKWVAYGFQTYFTNAWCWLDFLIVDVSLVSLVANALGYSELGAIKSLRTLRALRPLRALSRFEGMRVVVNALVGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYHCVNTTTGNMFEIKEVNNFSDCQALGKQARWKNVKVNFDNVGAGYLALLQVATFKGWMDIMYAAVDSRDVKLQPIYEENLYMYLYFVIFIIFGSFFTLNLFIGVIIDNFNQQKKKFGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPANKFQGMVFDFVTRQVFDISIMILICLNMVTMMVETDDQSKYMTLVLSRINLVFIVLFTGEFLLKLISLRYYYFTIGWNIFDFVVVILSIVGMFLAELIEKYFVSPTLFRVIRLARIGRILRLIKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEAGIDDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSAPPDCDPDAIHPGSSVKGDCGNPSVGIFFFVSYIIISFLVVVNMYIAVILENFSVATEESAEPLSEDDFEMFYEVWEKFDPDATQFIEFCKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDALRIQMEDRFMASNPSKVSYEPITTTLKRKQEEVSAAIIQRNYRCYLLKQRLKNISSKYDKETIKGRIDLPIKGDMVIDKLNGNSTPEKTDGSSSTTSPPSYDSVTKPDKEKFEKDKPEKEIKGKEVRENQK,3.5228787452803374
+O=C(N(C1CCN(Cc2ccccc2)CC1)c1ccn(n1)-c1cccc(c1)C#N)c1cccs1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,7.0
+OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1,MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP,7.026872146400302
+CN(C1CCCC1)C(=O)[C@H](CC#Cc1cccnc1)NS(=O)(=O)c1ccc2ccccc2c1,MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE,5.6020599913279625
+CC(C)Oc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2ccnc(c2)C(C)(F)F)ccc1C,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,8.869666231504993
+Cn1cc(cn1)-c1ccc2cnc(NC(=O)C3CCN(Cc4cnccn4)CC3)cc2c1,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,7.431798275933005
+CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.705974905904677
+CCCc1nc(CC)c(C(=O)OCCC(=O)Nc2ccccc2)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C,MILNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSTKKPAPCFEVE,10.0
+COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1c(C)n[nH]c1C,MLAATVLTLALLGNAHACSKGTSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQVKYGLHNIQISHLSIASSQVELVEAKSIDVSIQNVSVVFKGTLKYGYTTAWWLGIDQSIDFEIDSAIDLQINTQLTCDSGRVRTDAPDCYLSFHKLLLHLQGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAASILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKNVSEDLPLPTFSPTLLGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTNQEIFQEVVGGFPSQAQVTVHCLKMPKISCQNKGVVVNSSVMVKFLFPRPDQQHSVAYTFEEDIVTTVQASYSKKKLFLSLLDFQITPKTVSNLTESSSESVQSFLQSMITAVGIPEVMSRLEVVFTALMNSKGVSLFDIINPEIITRDGFLLLQMDFGFPEHLLVDFLQSLS,7.823908740944319
+CC(C)(C#N)c1cc(ccn1)C(=O)Nc1c[nH]c(=O)c(c1)-c1ccnc(c1)N1CCOCC1,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,4.730603817305009
+CC1CC(CCC1Nc1ncnc2ccc(cc12)C#N)N1CCOCC1,MNKPITPSTYVRCLNVGLIRKLSDFIDPQEGWKKLAVAIKKPSGDDRYNQFHIRRFEALLQTGKSPTSELLFDWGTTNCTVGDLVDLLIQNEFFAPASLLLPDAVPKTANTLPSKEAITVQQKQMPFCDKDRTLMTPVQNLEQSYMPPDSSSPENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS,7.585026652029182
+CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)NCc1cc(ccc1OC)C(O)=O,MKTLIAAYSGVLRGERQAEADRSQRSHGGPALSREGSGRWGTGSSILSALQDLFSVTWLNRSKVEKQLQVISVLQWVLSFLVLGVACSAILMYIFCTDCWLIAVLYFTWLVFDWNTPKKGGRRSQWVRNWAVWRYFRDYFPIQLVKTHNLLTTRNYIFGYHPHGIMGLGAFCNFSTEATEVSKKFPGIRPYLATLAGNFRMPVLREYLMSGGICPVSRDTIDYLLSKNGSGNAIIIVVGGAAESLSSMPGKNAVTLRNRKGFVKLALRHGADLVPIYSFGENEVYKQVIFEEGSWGRWVQKKFQKYIGFAPCIFHGRGLFSSDTWGLVPYSKPITTVVGEPITIPKLEHPTQQDIDLYHTMYMEALVKLFDKHKTKFGLPETEVLEVN,6.913640169325252
+OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)(C)CNc1nccc(n1)N1CCc2nc[nH]c2C1,MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK,8.481486060122112
+CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccc(cc1)C(F)(F)F,MALRGFCSADGSDPLWDWNVTWNTSNPDFTKCFQNTVLVWVPCFYLWACFPFYFLYLSRHDRGYIQMTPLNKTKTALGFLLWIVCWADLFYSFWERSRGIFLAPVFLVSPTLLGITMLLATFLIQLERRKGVQSSGIMLTFWLVALVCALAILRSKIMTALKEDAQVDLFRDITFYVYFSLLLIQLVLSCFSDRSPLFSETIHDPNPCPESSASFLSRITFWWITGLIVRGYRQPLEGSDLWSLNKEDTSEQVVPVLVKNWKKECAKTRKQPVKVVYSSKDPAQPKESSKVDANEEVEALIVKSPQKEWNPSLFKVLYKTFGPYFLMSFFFKAIHDLMMFSGPQILKLLIKFVNDTKAPDWQGYFYTVLLFVTACLQTLVLHQYFHICFVSGMRIKTAVIGAVYRKALVITNSARKSSTVGEIVNLMSVDAQRFMDLATYINMIWSAPLQVILALYLLWLNLGPSVLAGVAVMVLMVPVNAVMAMKTKTYQVAHMKSKDNRIKLMNEILNGIKVLKLYAWELAFKDKVLAIRQEELKVLKKSAYLSAVGTFTWVCTPFLVALCTFAVYVTIDENNILDAQTAFVSLALFNILRFPLNILPMVISSIVQASVSLKRLRIFLSHEELEPDSIERRPVKDGGGTNSITVRNATFTWARSDPPTLNGITFSIPEGALVAVVGQVGCGKSSLLSALLAEMDKVEGHVAIKGSVAYVPQQAWIQNDSLRENILFGCQLEEPYYRSVIQACALLPDLEILPSGDRTEIGEKGVNLSGGQKQRVSLARAVYSNADIYLFDDPLSAVDAHVGKHIFENVIGPKGMLKNKTRILVTHSMSYLPQVDVIIVMSGGKISEMGSYQELLARDGAFAEFLRTYASTEQEQDAEENGVTGVSGPGKEAKQMENGMLVTDSAGKQLQRQLSSSSSYSGDISRHHNSTAELQKAEAKKEETWKLMEADKAQTGQVKLSVYWDYMKAIGLFISFLSIFLFMCNHVSALASNYWLSLWTDDPIVNGTQEHTKVRLSVYGALGISQGIAVFGYSMAVSIGGILASRCLHVDLLHSILRSPMSFFERTPSGNLVNRFSKELDTVDSMIPEVIKMFMGSLFNVIGACIVILLATPIAAIIIPPLGLIYFFVQRFYVASSRQLKRLESVSRSPVYSHFNETLLGVSVIRAFEEQERFIHQSDLKVDENQKAYYPSIVANRWLAVRLECVGNCIVLFAALFAVISRHSLSAGLVGLSVSYSLQVTTYLNWLVRMSSEMETNIVAVERLKEYSETEKEAPWQIQETAPPSSWPQVGRVEFRNYCLRYREDLDFVLRHINVTINGGEKVGIVGRTGAGKSSLTLGLFRINESAEGEIIIDGINIAKIGLHDLRFKITIIPQDPVLFSGSLRMNLDPFSQYSDEEVWTSLELAHLKDFVSALPDKLDHECAEGGENLSVGQRQLVCLARALLRKTKILVLDEATAAVDLETDDLIQSTIRTQFEDCTVLTIAHRLNTIMDYTRVIVLDKGEIQEYGAPSDLLQQRGLFYSMAKDAGLV,5.186352304653103
+Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)c1nc2ccccc2[nH]1,MEPVPSARAELQFSLLANVSDTFPSAFPSASANASGSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKLKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTQPRDGAVVCTLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDINRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRAPCGGQEPGSLRRPRQATARERVTACTPSDGPGGGAAA,8.578396073130168
+OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1,MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR,4.301029995663981
+CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,6.698970004336019
+CCc1c(C)c(cn2ncnc12)-c1[nH]c2ccc(cc2c1C(C)C)C1CCNCC1,MGFCRSALHPLSLLVQAIMLAMTLALGTLPAFLPCELQPHGLVNCNWLFLKSVPHFSMAAPRGNVTSLSLSSNRIHHLHDSDFAHLPSLRHLNLKWNCPPVGLSPMHFPCHMTIEPSTFLAVPTLEELNLSYNNIMTVPALPKSLISLSLSHTNILMLDSASLAGLHALRFLFMDGNCYYKNPCRQALEVAPGALLGLGNLTHLSLKYNNLTVVPRNLPSSLEYLLLSYNRIVKLAPEDLANLTALRVLDVGGNCRRCDHAPNPCMECPRHFPQLHPDTFSHLSRLEGLVLKDSSLSWLNASWFRGLGNLRVLDLSENFLYKCITKTKAFQGLTQLRKLNLSFNYQKRVSFAHLSLAPSFGSLVALKELDMHGIFFRSLDETTLRPLARLPMLQTLRLQMNFINQAQLGIFRAFPGLRYVDLSDNRISGASELTATMGEADGGEKVWLQPGDLAPAPVDTPSSEDFRPNCSTLNFTLDLSRNNLVTVQPEMFAQLSHLQCLRLSHNCISQAVNGSQFLPLTGLQVLDLSHNKLDLYHEHSFTELPRLEALDLSYNSQPFGMQGVGHNFSFVAHLRTLRHLSLAHNNIHSQVSQQLCSTSLRALDFSGNALGHMWAEGDLYLHFFQGLSGLIWLDLSQNRLHTLLPQTLRNLPKSLQVLRLRDNYLAFFKWWSLHFLPKLEVLDLAGNQLKALTNGSLPAGTRLRRLDVSCNSISFVAPGFFSKAKELRELNLSANALKTVDHSWFGPLASALQILDVSANPLHCACGAAFMDFLLEVQAAVPGLPSRVKCGSPGQLQGLSIFAQDLRLCLDEALSWDCFALSLLAVALGLGVPMLHHLCGWDLWYCFHLCLAWLPWRGRQSGRDEDALPYDAFVVFDKTQSAVADWVYNELRGQLEECRGRWALRLCLEERDWLPGKTLFENLWASVYGSRKTLFVLAHTDRVSGLLRASFLLAQQRLLEDRKDVVVLVILSPDGRRSRYVRLRQRLCRQSVLLWPHQPSGQRSFWAQLGMALTRDNHHFYNRNFCQGPTAE,5.755475488429916
+CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1,MAPNTSTMDEAGLPAERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPLGPFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFQYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTWPLDGNFTSLEDTEDDNCDTRLSRTYAISSSLISFYIPVAIMIVTYTSIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPVECAQSESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFISNCMVPFCGSEETQPFCIDSITFDVFVWFGWANSSLNPIIYAFNADFQKAFSTLLGCYRLCPTTNNAIETVSINNNGAVVFSSHHEPRGSISKDCNLVYLIPHAVGSSEDLKKEEAGGIAKPLEKLSPALSVILDYDTDVSLEKIQPVTHSGQHST,5.0
+O=C(CNC(=O)Cc1ccccc1)N\N=C1/C(=O)N(Cc2ccc3OCOc3c2)c2ccccc12,MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK,4.9222688203476075
+CCc1cnc(cc1Nc1ccncc1C(=O)NC[C@H](C)O)-c1cc(Cl)ccc1F,MAESAGASSFFPLVVLLLAGSGGSGPRGVQALLCACTSCLQANYTCETDGACMVSIFNLDGMEHHVRTCIPKVELVPAGKPFYCLSSEDLRNTHCCYTDYCNRIDLRVPSGHLKEPEHPSMWGPVELVGIIAGPVFLLFLIIIIVFLVINYHQRVYHNRQRLDMEDPSCEMCLSKDKTLQDLVYDLSTSGSGSGLPLFVQRTVARTIVLQEIIGKGRFGEVWRGRWRGGDVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTIEGMIKLALSAASGLAHLHMEIVGTQGKPGIAHRDLKSKNILVKKNGMCAIADLGLAVRHDAVTDTIDIAPNQRVGTKRYMAPEVLDETINMKHFDSFKCADIYALGLVYWEIARRCNSGGVHEEYQLPYYDLVPSDPSIEEMRKVVCDQKLRPNIPNWWQSYEALRVMGKMMRECWYANGAARLTALRIKKTLSQLSVQEDVKI,7.061480274823508
+CCOC(=O)c1c(OCC)[nH]c2c1cc(O)c1ccccc21,MFGLKRNAVIGLNLYCGGAGLGAGSGGATRPGGRLLATEKEASARREIGGGEAGAVIGGSAGASPPSTLTPDSRRVARPPPIGAEVPDVTATPARLLFFAPTRRAAPLEEMEAPAADAIMSPEEELDGYEPEPLGKRPAVLPLLELVGESGNNTSTDGSLPSTPPPAEEEEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAGVAGVGAGLAYLIR,6.028994484402068
+CC(=O)c1ccc(OCCCN2CC[C@@H](C2)NC(=O)c2ccc(cc2)C#N)cc1,MSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQTSVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINRSLPSFSEIKLRPENPKGDAKKPGKESPWEVLKRKPKDAGGGSVLKSPSQTPKEMKSPVVFSQEDDREVDKLYCFPLDIVHMQAAAEGSSRDYVAVNRSHGQLKTDEQGLNTHGASEISEDQMLGDSQSFSRTDSDTTTETAPGKGKLRSGSNTGLDYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHIRS,4.886056647693163
+CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,7.6777807052660805
+NC(=N)c1ccc(Nc2ncnc(Nc3ccc(cc3)C#N)c2[N+]([O-])=O)cc1,MAAAAAAVGPGAGGAGSAVPGGAGPCATVSVFPGARLLTIGDANGEIQRHAEQQALRLEVRAGPDSAGIALYSHEDVCVFKCSVSRETECSRVGKQSFIITLGCNSVLIQFATPNDFCSFYNILKTCRGHTLERSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPSENMWNTGSTYNLSSGMAVAGMPTAYDLSSVIASGSSVGHNNLIPLANTGIVNHTHSRMGSIMSTGIVQGSSGAQGSGGGSTSAHYAVNSQFTMGGPAISMASPMSIPTNTMHYGS,5.0
+CN1CCCC[C@H]1CC=C1c2ccccc2Cc2ccccc12,MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC,7.619788758288394
+CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O,MAPNNCSHLNLDVDPFLSCNDTFNQSLSPPKMDNWFHPGFIYVIPAVYGLIIVIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLVTCAPVDASKYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAALIWIVSMLLAIPEAVFSDLHPFHVKDTNQTFISCAPYPHSNELHPKIHSMASFLVFYVIPLAIISVYYYFIARNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPGLMNRSHSTGRSTTCMTSFKSTNPSATFSLINRNICHEGYV,8.522878745280337
+Clc1ccc(NC(=S)NCCc2occc2C#N)nc1,PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLXKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL,7.221848749616356
+C[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1,MGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV,7.721246399047171
+COc1ccc(cc1)N1CCN(CCCNC(=O)c2ccccn2)CC1,MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNENVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENRKPLQLILVNTIPALAYKSSQLQVGQKKNSQEDAEQTVDDCSMVTLGKQQSEENCTDNIETVNEKVSCV,5.0
+CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)c(F)c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1,MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP,6.61253898367965
+Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,9.244125144327509
+COc1cccc(CNC(=O)c2cc3ccc(nc3[nH]2)-c2cn[nH]c2C)c1,MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYRENLLLSDSPSCRETDSIQSRKNEESQEIQKKLYTLEEHLSNEMQAKEELEQKCKSVNTRLEKTAKELEEEITLRKSVESALRQLEREKALLQHKNAEYQRKADHEADKKRNLENDVNSLKDQLEDLKKRNQNSQISTEKVNQLQRQLDETNALLRTESDTAARLRKTQAESSKQIQQLESNNRDLQDKNCLLETAKLKLEKEFINLQSALESERRDRTHGSEIINDLQGRICGLEEDLKNGKILLAKVELEKRQLQERFTDLEKEKSNMEIDMTYQLKVIQQSLEQEEAEHKATKARLADKNKIYESIEEAKSEAMKEMEKKLLEERTLKQKVENLLLEAEKRCSLLDCDLKQSQQKINELLKQKDVLNEDVRNLTLKIEQETQKRCLTQNDLKMQTQQVNTLKMSEKQLKQENNHLMEMKMNLEKQNAELRKERQDADGQMKELQDQLEAEQYFSTLYKTQVRELKEECEEKTKLGKELQQKKQELQDERDSLAAQLEITLTKADSEQLARSIAEEQYSDLEKEKIMKELEIKEMMARHKQELTEKDATIASLEETNRTLTSDVANLANEKEELNNKLKDVQEQLSRLKDEEISAAAIKAQFEKQLLTERTLKTQAVNKLAEIMNRKEPVKRGNDTDVRRKEKENRKLHMELKSEREKLTQQMIKYQKELNEMQAQIAEESQIRIELQMTLDSKDSDIEQLRSQLQALHIGLDSSSIGSGPGDAEADDGFPESRLEGWLSLPVRNNTKKFGWVKKYVIVSSKKILFYDSEQDKEQSNPYMVLDIDKLFHVRPVTQTDVYRADAKEIPRIFQILYANEGESKKEQEFPVEPVGEKSNYICHKGHEFIPTLYHFPTNCEACMKPLWHMFKPPPALECRRCHIKCHKDHMDKKEEIIAPCKVYYDISTAKNLLLLANSTEEQQKWVSRLVKKIPKKPPAPDPFARSSPRTSMKIQQNQSIRRPSRQLAPNKPS,8.301029995663981
+Fc1cccc(CNc2ncnc3n(CC(Cl)c4ccccc4)ncc23)c1,MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNSKENLLAGPSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKQGVRGAVSTLLQAPELPTKTRTSRRAAEHRDTTDVPEMPHSKGQGESDPLDHEPAVSPLLPRKERGPPEGGLNEDERLLPKDKKTNLFSALIKKKKKTAPTPPKRSSSFREMDGQPERRGAGEEEGRDISNGALAFTPLDTADPAKSPKPSNGAGVPNGALRESGGSGFRSPHLWKKSSTLTSSRLATGEEEGGGSSSKRFLRSCSASCVPHGAKDTEWRSVTLPRDLQSTGRQFDSSTFGGHKSEKPALPRKRAGENRSDQVTRGTVTPPPRLVKKNEEAADEVFKDIMESSPGSSPPNLTPKPLRRQVTVAPASGLPHKEEAGKGSALGTPAAAEPVTPTSKAGSGAPGGTSKGPAEESRVRRHKHSSESPGRDKGKLSRLKPAPPPPPAASAGKAGGKPSQSPSQEAAGEAVLGAKTKATSLVDAVNSDAAKPSQPGEGLKKPVLPATPKPQSAKPSGTPISPAPVPSTLPSASSALAGDQPSSTAFIPLISTRVSLRKTRQPPERIASGAITKGVVLDSTEALCLAISRNSEQMASHSAVLEAGKNLYTFCVSYVDSIQQMRNKFAFREAINKLENNLRELQICPATAGSGPAATQDFSKLLSSVKEISDIVQR,7.3979400086720375
+COc1ccc(CN2CCN(CC2)c2ccc(cn2)-c2cc(cn3ncc(C#N)c23)-c2cnc(C)s2)cn1,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.928117992693874
+S=c1[nH]nc(-c2cccs2)n1C1CCCCC1,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,4.224462365219043
+CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1,MSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQTSVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINRSLPSFSEIKLRPENPKGDAKKPGKESPWEVLKRKPKDAGGGSVLKSPSQTPKEMKSPVVFSQEDDREVDKLYCFPLDIVHMQAAAEGSSRDYVAVNRSHGQLKTDEQGLNTHGASEISEDQMLGDSQSFSRTDSDTTTETAPGKGKLRSGSNTGLDYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHIRS,8.787812395596042
+NCCS(=O)(=O)c1ccc(-c2ccc3[nH]c(=O)oc3c2)c(-c2nnn[nH]2)c1S(N)(=O)=O,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,9.539102157243452
+OC(=O)COc1ccc(Cl)cc1[C@H]1N(CCc2ncsc12)C(=O)OCc1ccccc1,MSANATLKPLCPILEQMSRLQSHSNTSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQVALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRGRRRPGRFVRLVAAVVAAFALCWGPYHVFSLLEARAHANPGLRPLVWRGLPFVTSLAFFNSVANPVLYVLTCPDMLRKLRRSLRTVLESVLVDDSELGGAGSSRRRRTSSTARSASPLALCSRPEEPRGPARLLGWLLGSCAASPQTGPLNRALSSTSS,8.638272163982407
+CN(C)S(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC1)c1cccc(C)c1C,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,4.494850021680094
+NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1\C=C\c1cccc2ccccc12,MWQLWASLCCLLVLANARSRPSFHPLSDELVNYVNKRNTTWQAGHNFYNVDMSYLKRLCGTFLGGPKPPQRVMFTEDLKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAGIPRTDQYWEKI,7.00436480540245
+Cc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1,MDRAPQRHHRTSRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQCNVAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQQQQQEQVAKTPPAGSRGADTLTYTLGLSDGQLPLGASPDLPEASACPPGLLRASGSGPPYSNTLAKTEVQGASCHLEYSPERGKAEGRDSIYSTDGQLTLGRCGLRFEETRHPELGEPEQGPDSHCIPSFCSAPEVPYASLTDIEYLVQNVCKSFRETCQLRLEDLLRQRTNLFSREEVTSYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIILLTAGAMEVVLVRMCRAYNANNHTVFFEGKYGGVELFRALGCSELISSIFDFSHFLSALCFSEDEIALYTALVLINANRPGLQEKRRVEHLQYNLELAFHHHLCKTHRQGLLAKLPPKGKLRSLCSQHVEKLQIFQHLHPIVVQAAFPPLYKELFSTDVESPEGLSK,5.886056647693163
+NCCCOc1cccc2n(c(nc12)C(F)F)-c1nc(nc(n1)N1CCOCC1)N1CCOCC1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,7.552841968657781
+CS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,MLARALLLCAAVVCGAANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPDTVHYILTHFKGVWNIVNKISFLRNMIMRYVLTSRSHLIESPPTYNVHYSYKSWEAFSNLSYYTRALPPVPDDCPTPMGVKGRKELPDSKEVVKKVLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTDIERGPAFTKGKNHGVDLSHVYGESLERQHNRRLFKDGKMKYQMINGEMYPPTVKDTQVEMIYPPHIPEHLKFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIAAEFNTLYHWHPLLPDVFQIDGQEYNYQQFIYNNSVLLEHGVTQFVESFTRQIAGRVAGRRNLPAAVEKVSKASLDQSREMKYQSFNEYRKRFLLKPYESFEELTGEKEMAAELEALYGDIDAMELYPALLVEKPAPDAIFGETMVEAGAPFSLKGLMGNPICSPEYWKPSTFGGEVGFKIINTASIQSLICSNVKGCPFTSFSVQDAHLTKTVTINASSSHSGLDDINPTVLLKERSTEL,6.769551078621726
+Cl.CN1CCN(CC1)c1nc(C)nc2n(C3CCOCC3)c(nc12)-c1ccccc1C#N,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,3.0
+O[C@@H]1[C@H](O)[C@]2(CCP([O-])([O-])=O)C[C@@H]2[C@H]1n1ccc(=O)[nH]c1=O,MAADLGPWNDTINGTWDGDELGYRCRFNEDFKYVLLPVSYGVVCVPGLCLNAVALYIFLCRLKTWNASTTYMFHLAVSDALYAASLPLLVYYYARGDHWPFSTVLCKLVRFLFYTNLYCSILFLTCISVHRCLGVLRPLRSLRWGRARYARRVAGAVWVLVLACQAPVLYFVTTSARGGRVTCHDTSAPELFSRFVAYSSVMLGLLFAVPFAVILVCYVLMARRLLKPAYGTSGGLPRAKRKSVRTIAVVLAVFALCFLPFHVTRTLYYSFRSLDLSCHTLNAINMAYKVTRPLASANSCLDPVLYFLAGQRLVRFARDAKPPTGPSPATPARRRLGLRRSDRTDMQRIEDVLGSSEDSRRTESTPAGSENTKDIRL,5.3979400086720375
+CCOCCn1cc(C2CCN(Cc3ccc(F)c(c3)C(O)=O)CC2)c2ccccc12,MSFLPGMTPVTLSNFSWALEDRMLEGNSTTTPTRQLMPLVVVLSSVSLVTVALNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMSILYLHRSAWILGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLRYRTKTRASATILGAWLLSFLWVIPILGWHHFMAPTSEPREKKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYIRIYKAVRRHCQHRQLINSSLPSFSEMKLKLENAKVDTRRMGKESPWEDPKRCSKDASGVHTPMPSSQHLVDMPCAAVLSEDEGGEVGTRQMPMLAVGDGRCCEALNHMHSQLELSGQSRATHSISARPEEWTVVDGQSFPITDSDTSTEAAPMGGQPRSGSNSGLDYIKFTWRRLRSHSRQYTSGLHLNRERKAAKQLGCIMAAFILCWIPYFVFFMVIAFCKSCSNEPVHMFTIWLGYLNSTLNPLIYPLCNENFRKTFKRILRIPP,6.522878745280337
+NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)cc1,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,5.575118363368933
+CCOc1ccc(cc1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1,MGNASNDSQSEDCETRQWLPPGESPAISSVMFSAGVLGNLIALALLARRWRGDVGCSAGRRSSLSLFHVLVTELVFTDLLGTCLISPVVLASYARNQTLVALAPESRACTYFAFAMTFFSLATMLMLFAMALERYLSIGHPYFYQRRVSRSGGLAVLPVIYAVSLLFCSLPLLDYGQYVQYCPGTWCFIRHGRTAYLQLYATLLLLLIVSVLACNFSVILNLIRMHRRSRRSRCGPSLGSGRGGPGARRRGERVSMAEETDHLILLAIMTITFAVCSLPFTIFAYMNETSSRKEKWDLQALRFLSINSIIDPWVFAILRPPVLRLMRSVLCCRISLRTQDATQTSCSTQSDASKQADL,8.0
+COc1ccccc1Nc1ncc(Br)c(Nc2cccc(NC(=O)C=C)c2)n1,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,6.698970004336019
+Cc1cccc(NC(=S)NNc2ncc(cc2Cl)C(F)(F)F)c1,MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD,4.818156412055227
+OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(O[C@H]2CCOC2)c1,MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET,10.39999691337226
+Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1ccccc1,MILFKQATYFISLFATVSCGCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSINDMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGVDMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATQTFHKAEYRNNCLLKYSPGGTPTAIKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCRTICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISGYSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRCQFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTGDNSVCTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPA,4.301029995663981
+CCN(CC)CCNC(=O)OCC1CN(C1)C(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]1(C)O[C@@H]1CC=C(C)C,MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSAAGEQEPDKESGASVDEVARQLERSALEDKERDEDDEDGDGDGDGATGKKKKKKKKKRGPKVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY,7.301029995663981
+COc1ccc2[nH]c3nc(SCc4nnc(o4)-c4ccc(C)cc4)nnc3c2c1,MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV,5.164938183916401
+CNC(=O)COc1ccc(cn1)C(=O)Nc1ccc(F)cc1,MEDFNMESDSFEDFWKGEDLSNYSYSSTLPPFLLDAAPCEPESLEINKYFVVIIYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRYLVKFICLSIWGLSLLLALPVLLFRRTVYSSNVSPACYEDMGNNTANWRMLLRILPQSFGFIVPLLIMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQETCERRNHIDRALDATEILGILHSCLNPLIYAFIGQKFRHGLLKILAIHGLISKDSLPKDSRPSFVGSSSGHTSTTL,4.698970004336019
+NNC(=O)NCCCCCC(=O)Nc1ccccc1,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,3.8239087409443187
+O=C(CSc1nnc([nH]1)-c1cccnc1)Nc1ccnc2ccccc12,MFAVHLMAFYFSKLKEDQIKKVDRFLYHMRLSDDTLLDIMRRFRAEMEKGLAKDTNPTAAVKMLPTFVRAIPDGSENGEFLSLDLGGSKFRVLKVQVAEEGKRHVQMESQFYPTPNEIIRGNGTELFEYVADCLADFMKTKDLKHKKLPLGLTFSFPCRQTKLEEGVLLSWTKKFKARGVQDTDVVSRLTKAMRRHKDMDVDILALVNDTVGTMMTCAYDDPYCEVGVIIGTGTNACYMEDMSNIDLVEGDEGRMCINTEWGAFGDDGALEDIRTEFDRELDLGSLNPGKQLFEKMISGLYLGELVRLILLKMAKAGLLFGGEKSSALHTKGKIETRHVAAMEKYKEGLANTREILVDLGLEPSEADCIAVQHVCTIVSFRSANLCAAALAAILTRLRENKKVERLRTTVGMDGTLYKIHPQYPKRLHKVVRKLVPSCDVRFLLSESGSTKGAAMVTAVASRVQAQRKQIDRVLALFQLTREQLVDVQAKMRAELEYGLKKKSHGLATVRMLPTYVCGLPDGTEKGKFLALDLGGTNFRVLLVKIRSGRRSVRMYNKIFAIPLEIMQGTGEELFDHIVQCIADFLDYMGLKGASLPLGFTFSFPCRQMSIDKGTLIGWTKGFKATDCEGEDVVDMLREAIKRRNEFDLDIVAVVNDTVGTMMTCGYEDPNCEIGLIAGTGSNMCYMEDMRNIEMVEGGEGKMCINTEWGGFGDNGCIDDIRTRYDTEVDEGSLNPGKQRYEKMTSGMYLGEIVRQILIDLTKQGLLFRGQISERLRTRGIFETKFLSQIESDRLALLQVRRILQQLGLDSTCEDSIVVKEVCGAVSRRAAQLCGAGLAAIVEKRREDQGLEHLRITVGVDGTLYKLHPHFSRILQETVKELAPRCDVTFMLSEDGSGKGAALITAVAKRLQQAQKEN,4.882728704344236
+NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O,MNSSFHLHFLDLNLNATEGNLSGPNVKNKSSPCEDMGIAVEVFLTLGVISLLENILVIGAIVKNKNLHSPMYFFVCSLAVADMLVSMSSAWETITIYLLNNKHLVIADAFVRHIDNVFDSMICISVVASMCSLLAIAVDRYVTIFYALRYHHIMTARRSGAIIAGIWAFCTGCGIVFILYSESTYVILCLISMFFAMLFLLVSLYIHMFLLARTHVKRIAALPGASSARQRTSMQGAVTVTMLLGVFTVCWAPFFLHLTLMLSCPQNLYCSRFMSHFNMYLILIMCNSVMDPLIYAFRSQEMRKTFKEIICCRGFRIACSFPRRD,6.200659450546418
+Nc1ccc(cc1)-c1nnc(SCC(O)=O)n1-c1ccc(Cl)c(Cl)c1,MVGQLSEGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNEGLGQPQVAPPAPAASPAASSRPQPQNGSSGMGSTVSKAYGASKTFGKAAGPSLSHTSGGTQSKVVPIASLTPYQSKWTICARVTNKSQIRTWSNSRGEGKLFSLELVDESGEIRATAFNEQVDKFFPLIEVNKVYYFSKGTLKIANKQFTAVKNDYEMTFNNETSVMPCEDDHHLPTVQFDFTGIDDLENKSKDSLVDIIGICKSYEDATKITVRSNNREVAKRNIYLMDTSGKVVTATLWGEDADKFDGSRQPVLAIKGARVSDFGGRSLSVLSSSTIIANPDIPEAYKLRGWFDAEGQALDGVSISDLKSGGVGGSNTNWKTLYEVKSENLGQGDKPDYFSSVATVVYLRKENCMYQACPTQDCNKKVIDQQNGLYRCEKCDTEFPNFKYRMILSVNIADFQENQWVTCFQESAEAILGQNAAYLGELKDKNEQAFEEVFQNANFRSFIFRVRVKVETYNDESRIKATVMDVKPVDYREYGRRLVMSIRRSALM,3.962573502059376
+NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(Nc2nccc3cc(cnc23)C#CC2CC2)ccc1F,MQPSSLLPLALCLLAAPASALVRIPLHKFTSIRRTMSEVGGSVEDLIAKGPVSKYSQAVPAVTEGPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSASSASALGGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGRYYTVFDRDNNRVGFAEAARL,3.3979400086720375
+CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNSPLVPAGDTTNITEFYNKSLSSFKENEENIQCGENFMDMECFMILNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFVDFHVFHRKDSPNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCKKLQSVCSDIFPLIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNTASMHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,9.236572006437063
+C(CNc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCCC2)cc1)Cn1ccnc1,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,5.769551078621726
+OC(=O)C(Cc1ccccc1)Oc1ccc(\C=N\OCc2ccccc2)cc1,MVDTESPLCPLSPLEAGDLESPLSEEFLQEMGNIQEISQSIGEDSSGSFGFTEYQYLGSCPGSDGSVITDTLSPASSPSSVTYPVVPGSVDESPSGALNIECRICGDKASGYHYGVHACEGCKGFFRRTIRLKLVYDKCDRSCKIQKKNRNKCQYCRFHKCLSVGMSHNAIRFGRMPRSEKAKLKAEILTCEHDIEDSETADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY,5.167491087293763
+CCCCCOc1ccc2[nH]cc(CCN)c2c1,MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS,8.823908740944319
+C[C@@H](NC(=O)c1cc(OC[C@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F,MAAAQPKYPAGATARRLARGCWSALWDYETPKVIVVRNRRLGVLYRAVQLLILLYFVWYVFIVQKSYQESETGPESSIITKVKGITTSEHKVWDVEEYVKPPEGGSVFSIITRVEATHSQTQGTCPESIRVHNATCLSDADCVAGELDMLGNGLRTGRCVPYYQGPSKTCEVFGWCPVEDGASVSQFLGTMAPNFTILIKNSIHYPKFHFSKGNIADRTDGYLKRCTFHEASDLYCPIFKLGFIVEKAGESFTELAHKGGVIGVIINWDCDLDLPASECNPKYSFRRLDPKHVPASSGYNFRFAKYYKINGTTTRTLIKAYGIRIDVIVHGQAGKFSLIPTIINLATALTSVGVGSFLCDWILLTFMNKNKVYSHKKFDKVCTPSHPSGSWPVTLARVLGQAPPEPGHRSEDQHPSPPSGQEGQQGAECGPAFPPLRPCPISAPSEQMVDTPASEPAQASTPTDPKGLAQL,7.107905397309519
+CC(C)C[C@H](N[C@@H](c1ccc(cc1)C(=O)c1ccccc1)C(F)(F)F)C(=O)NCC#N,MWQLWASLCCLLVLANARSRPSFHPLSDELVNYVNKRNTTWQAGHNFYNVDMSYLKRLCGTFLGGPKPPQRVMFTEDLKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAGIPRTDQYWEKI,5.0
+Cc1noc(C)c1-c1cc(C(N)=O)c2n(CC3CC3)c3cc(C=O)ccc3c2c1,MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF,6.301029995663981
+C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)c(C)c(C)c2c1)c1cccc(Br)c1,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,9.0
+COc1ccc(cc1OC)C1=NN(CC=C)C(=O)C2CCCCC12,MENLGVGEGAEACSRLSRSRGRHSMTRAPKHLWRQPRRPIRIQQRFYSDPDKSAGCRERDLSPRPELRKSRLSWPVSSCRRFDLENGLSCGRRALDPQSSPGLGRIMQAPVPHSQRRESFLYRSDSDYELSPKAMSRNSSVASDLHGEDMIVTPFAQVLASLRTVRSNVAALARQQCLGAAKQGPVGNPSSSNQLPPAEDTGQKLALETLDELDWCLDQLETLQTRHSVGEMASNKFKRILNRELTHLSETSRSGNQVSEYISRTFLDQQTEVELPKVTAEEAPQPMSRISGLHGLCHSASLSSATVPRFGVQTDQEEQLAKELEDTNKWGLDVFKVAELSGNRPLTAIIFSIFQERDLLKTFQIPADTLATYLLMLEGHYHANVAYHNSLHAADVAQSTHVLLATPALEAVFTDLEILAALFASAIHDVDHPGVSNQFLINTNSELALMYNDASVLENHHLAVGFKLLQAENCDIFQNLSAKQRLSLRRMVIDMVLATDMSKHMNLLADLKTMVETKKVTSLGVLLLDNYSDRIQVLQNLVHCADLSNPTKPLPLYRQWTDRIMAEFFQQGDRERESGLDISPMCDKHTASVEKSQVGFIDYIAHPLWETWADLVHPDAQDLLDTLEDNREWYQSKIPRSPSDLTNPERDGPDRFQFELTLEEAEEEDEEEEEEGEETALAKEALELPDTELLSPEAGPDPGDLPLDNQRT,7.6020599913279625
+CCOc1cc(-c2ccc(nc2)N2CCC(CN(C)CCOC)(CC2)C(=O)NCC(C)C)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIMEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,6.732828271596986
+CC(C)(C)OC(=O)N1CC[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12,MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKLYQRKEPVISSVHTKVKGIAEVKEEIVENGVKKLVHSVFDTADYTFPLQGNSFFVMTNFLKTEGQEQRLCPEYPTRRTLCSSDRGCKKGWMDPQSKGIQTGRCVVYEGNQKTCEVSAWCPIEAVEEAPRPALLNSAENFTVLIKNNIDFPGHNYTTRNILPGLNITCTFHKTQNPQCPIFRLGDIFRETGDNFSDVAIQGGIMGIEIYWDCNLDRWFHHCRPKYSFRRLDDKTTNVSLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLAAVFIDFLIDTYSSNCCRSHIYPWCKCCQPCVVNEYYYRKKCESIVEPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY,7.259637310505756
+CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O,MSFPRGSQDRSVGNSSPWWPLTTEGSNGSQEAARLGEGDSPLGDVRNEELAKLEIAVLAVIFVVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQLCWDITYRFRGPDWLCRVVKHLQVFAMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIATSWVLSFILSTPQYFIFSVIEIEVNNGTKTQDCWATFIQPWGTRAYVTWMTSGVFVAPVVVLGTCYGFICYHIWRNIRGKTASSRHSKGDKGSGEAVGPFHKGLLVTPCVSSVKSISRAKIRTVKMTFVIVSAYILCWAPFFIVQMWSVWDENFIWTDSENPSITITALLASLNSCCNPWIYMFFSGHLLQDCVQSFPCCHSMAQKFAKDDSDSMSRRQTSYSNNRSPTNSTGMWKDSPKSSKSIRFIPVST,5.2441251443275085
+COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2I)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,7.818156412055227
+Oc1ccc(C=C2SC(NCCCCCCCNC3=NC(=O)C(S3)=Cc3ccc(O)c(O)c3)=NC2=O)cc1O,MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYGIESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLTAGAYLCYRFLFNSNT,4.6307841425898575
+CN1CCOc2ccc(NC(=O)N[C@@H]3CC[C@@H](C3)c3ccccc3)cc12,MKKWSSTDLGAAADPLQKDTCPDPLDGDPNSRPPPAKPQLSTAKSRTRLFGKGDSEEAFPVDCPHEEGELDSCPTITVSPVITIQRPGDGPTGARLLSQDSVAASTEKTLRLYDRRSIFEAVAQNNCQDLESLLLFLQKSKKHLTDNEFKDPETGKTCLLKAMLNLHDGQNTTIPLLLEIARQTDSLKELVNASYTDSYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFYFGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKIGVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMIIFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFLQRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLALGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVTLIEDGKNDSLPSESTSHRWRGPACRPPDSSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGYTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSSRVSGRHWKNFALVPLLREASARDRQSAQPEEVYLRQFSGSLKPEDAEVFKSPAASGEK,6.211831628858833
+C[C@H](c1cnc2ccc(nn12)C(C)=NNC(N)=O)c1ccc2ncccc2c1,MKAPAVLAPGILVLLFTLVQRSNGECKEALAKSEMNVNMKYQLPNFTAETPIQNVILHEHHIFLGATNYIYVLNEEDLQKVAEYKTGPVLEHPDCFPCQDCSSKANLSGGVWKDNINMALVVDTYYDDQLISCGSVNRGTCQRHVFPHNHTADIQSEVHCIFSPQIEEPSQCPDCVVSALGAKVLSSVKDRFINFFVGNTINSSYFPDHPLHSISVRRLKETKDGFMFLTDQSYIDVLPEFRDSYPIKYVHAFESNNFIYFLTVQRETLDAQTFHTRIIRFCSINSGLHSYMEMPLECILTEKRKKRSTKKEVFNILQAAYVSKPGAQLARQIGASLNDDILFGVFAQSKPDSAEPMDRSAMCAFPIKYVNDFFNKIVNKNNVRCLQHFYGPNHEHCFNRTLLRNSSGCEARRDEYRTEFTTALQRVDLFMGQFSEVLLTSISTFIKGDLTIANLGTSEGRFMQVVVSRSGPSTPHVNFLLDSHPVSPEVIVEHTLNQNGYTLVITGKKITKIPLNGLGCRHFQSCSQCLSAPPFVQCGWCHDKCVRSEECLSGTWTQQICLPAIYKVFPNSAPLEGGTRLTICGWDFGFRRNNKFDLKKTRVLLGNESCTLTLSESTMNTLKCTVGPAMNKHFNMSIIISNGHGTTQYSTFSYVDPVITSISPKYGPMAGGTLLTLTGNYLNSGNSRHISIGGKTCTLKSVSNSILECYTPAQTISTEFAVKLKIDLANRETSIFSYREDPIVYEIHPTKSFISGGSTITGVGKNLNSVSVPRMVINVHEAGRNFTVACQHRSNSEIICCTTPSLQQLNLQLPLKTKAFFMLDGILSKYFDLIYVHNPVFKPFEKPVMISMGNENVLEIKGNDIDPEAVKGEVLKVGNKSCENIHLHSEAVLCTVPNDLLKLNSELNIEWKQAISSTVLGKVIVQPDQNFTGLIAGVVSISTALLLLLGFFLWLKKRKQIKDLGSELVRYDARVHTPHLDRLVSARSVSPTTEMVSNESVDYRATFPEDQFPNSSQNGSCRQVQYPLTDMSPILTSGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVKCVAPYPSLLSSEDNADDEVDTRPASFWETS,9.397940008672037
+CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,5.139063379299906
+Fc1ccc(COc2nc(-c3ccc(Cl)cc3Cl)c(cc2C#N)-c2ccc(Cl)cc2)cc1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,8.508638306165727
+Cc1c(C)n(nc1OCCN1CCOCC1)-c1ccc(Cl)c(Cl)c1,MQWAVGRRWAWAALLLAVAAVLTQVVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSRGHSGRYWAEISDTIISGTFHQWREGTTKSEVFYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALADTVFSTQDFLTLFYTLRSYARGLRLELTTYLFGQDP,8.0268721464003
+O=C1CCOc2nc(ccc12)C#Cc1ccccc1,MVLLLILSVLLLKEDVRGSAQSSERRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEEEEGLVRCVDGSSSSFRSKKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTNRIARILAGSKKKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNVRSAFTTSTVVRMHVGDGKSSSAASRSSSLVNLWKRRGSSGETLRYKDRRLAQHKSEIECFTPKGSMGNGGRATMSSSNGKSVTWAQNEKSSRGQHLWQRLSIHINKKENPNQTAVIKPFPKSTESRGLGAGAGAGGSAGGVGATGGAGCAGAGPGGPESPDAGPKALYDVAEAEEHFPAPARPRSPSPISTLSHRAGSASRTDDDVPSLHSEPVARSSSSQGSLMEQISSVVTRFTANISELNSMMLSTAAPSPGVGAPLCSSYLIPKEIQLPTTMTTFAEIQPLPAIEVTGGAQPAAGAQAAGDAARESPAAGPEAAAAKPDLEELVALTPPSPFRDSVDSGSTTPNSPVSESALCIPSSPKYDTLIIRDYTQSSSSL,7.958607314841775
+C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(F)c2cc(cnc12)N1CCSCC1,MLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK,8.0
+COc1cc(nc(OC)n1)-c1cnc(o1)C(=O)CCCCCCc1ccccc1,MRSSCVLLTALVALAAYYVYIPLPGSVSDPWKLMLLDATFRGAQQVSNLIHYLGLSHHLLALNFIIVSFGKKSAWSSAQVKVTDTDFDGVEVRVFEGPPKPEEPLKRSVVYIHGGGWALASAKIRYYDELCTAMAEELNAVIVSIEYRLVPKVYFPEQIHDVVRATKYFLKPEVLQKYMVDPGRICISGDSAGGNLAAALGQQFTQDASLKNKLKLQALIYPVLQALDFNTPSYQQNVNTPILPRYVMVKYWVDYFKGNYDFVQAMIVNNHTSLDVEEAAAVRARLNWTSLLPASFTKNYKPVVQTTGNARIVQELPQLLDARSAPLIADQAVLQLLPKTYILTCEHDVLRDDGIMYAKRLESAGVEVTLDHFEDGFHGCMIFTSWPTNFSVGIRTRNSYIKWLDQNL,4.0
+Oc1c2C(=O)N(Cc3ccc(F)cc3)Cc2c(C(=O)N2CCOCC2)c2cccnc12,FLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKVKIIRDYGKQMAGDDCVASRQDED,7.443697499232712
+O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)NCC1(CCCC1)c1ccccc1,MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQHKLRKLNPPDESGPGCMSCKCVLS,6.481486060122112
+CN(C)c1nc(nnc1-c1ccccc1)-c1ccccn1,MEGAGGANDKKKISSERRKEKSRDAARSRRSKESEVFYELAHQLPLPHNVSSHLDKASVMRLTISYLRVRKLLDAGDLDIEDDMKAQMNCFYLKALDGFVMVLTDDGDMIYISDNVNKYMGLTQFELTGHSVFDFTHPCDHEEMREMLTHRNGLVKKGKEQNTQRSFFLRMKCTLTSRGRTMNIKSATWKVLHCTGHIHVYDTNSNQPQCGYKKPPMTCLVLICEPIPHPSNIEIPLDSKTFLSRHSLDMKFSYCDERITELMGYEPEELLGRSIYEYYHALDSDHLTKTHHDMFTKGQVTTGQYRMLAKRGGYVWVETQATVIYNTKNSQPQCIVCVNYVVSGIIQHDLIFSLQQTECVLKPVESSDMKMTQLFTKVESEDTSSLFDKLKKEPDALTLLAPAAGDTIISLDFGSNDTETDDQQLEEVPLYNDVMLPSPNEKLQNINLAMSPLPTAETPKPLRSSADPALNQEVALKLEPNPESLELSFTMPQIQDQTPSPSDGSTRQSSPEPNSPSEYCFYVDSDMVNEFKLELVEKLFAEDTEAKNPFSTQDTDLDLEMLAPYIPMDDDFQLRSFDQLSPLESSSASPESASPQSTVTVFQQTQIQEPTANATTTTATTDELKTVTKDRMEDIKILIASPSPTHIHKETTSATSSPYRDTQSRTASPNRAGKGVIEQTEKSHPRSPNVLSVALSQRTTVPEEELNPKILALQNAQRKRKMEHDGSLFQAVGIGTLLQQPDDHAATTSLSWKRVKGCKSSEQNGMEQKTIILIPSDLACRLLGQSMDESGLPQLTSYDCEVNAPIQGSRNLLQGEELLRALDQVN,5.00788851221305
+CC(C)CC(C1CCCCN1)c1ccc(Cl)c(Cl)c1,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,7.886056647693163
+COCCN1C[C@@H](NC(=O)Nc2c(C)c(nn2-c2ccccc2)C(=O)N(C)C)[C@@H](C1)c1ccc(F)c(F)c1,MLRGGRRGQLGWHSWAAGPGSLLAWLILASAGAAPCPDACCPHGSSGLRCTRDGALDSLHHLPGAENLTELYIENQQHLQHLELRDLRGLGELRNLTIVKSGLRFVAPDAFHFTPRLSRLNLSFNALESLSWKTVQGLSLQELVLSGNPLHCSCALRWLQRWEEEGLGGVPEQKLQCHGQGPLAHMPNASCGVPTLKVQVPNASVDVGDDVLLRCQVEGRGLEQAGWILTELEQSATVMKSGGLPSLGLTLANVTSDLNRKNVTCWAENDVGRAEVSVQVNVSFPASVQLHTAVEMHHWCIPFSVDGQPAPSLRWLFNGSVLNETSFIFTEFLEPAANETVRHGCLRLNQPTHVNNGNYTLLAANPFGQASASIMAAFMDNPFEFNPEDPIPVSFSPVDTNSTSGDPVEKKDETPFGVSVAVGLAVFACLFLSTLLLVLNKCGRRNKFGINRPAVLAPEDGLAMSLHFMTLGGSSLSPTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG,7.0
+[I-].C[n+]1c(\C=C\c2ccc(O)cc2)ccc2ccccc12,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,5.7447274948966935
+NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCCN1,MAARRRRSTGGGRARALNESKRVNNGNTAPEDSSPAKKTRRCQRQESKKMPVAGGKANKDRTEDKQDGMPGRSWASKRVSESVKALLLKGKAPVDPECTAKVGKAHVYCEGNDVYDVMLNQTNLQFNNNKYYLIQLLEDDAQRNFSVWMRWGRVGKMGQHSLVACSGNLNKAKEIFQKKFLDKTKNNWEDREKFEKVPGKYDMLQMDYATNTQDEEETKKEESLKSPLKPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW,8.522878745280337
+CC(C)NC(=O)[C@@]1(C[C@H](O)C1)c1cccc(c1)-c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,8.698970004336019
+ONC(=O)CCCCCCn1cc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cn1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,7.0
+CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23,MAGLGPGVGDSEGGPRPLFCRKGALRQKVVHEVKSHKFTARFFKQPTFCSHCTDFIWGIGKQGLQCQVCSFVVHRRCHEFVTFECPGAGKGPQTDDPRNKHKFRLHSYSSPTFCDHCGSLLYGLVHQGMKCSCCEMNVHRRCVRSVPSLCGVDHTERRGRLQLEIRAPTADEIHVTVGEARNLIPMDPNGLSDPYVKLKLIPDPRNLTKQKTRTVKATLNPVWNETFVFNLKPGDVERRLSVEVWDWDRTSRNDFMGAMSFGVSELLKAPVDGWYKLLNQEEGEYYNVPVADADNCSLLQKFEACNYPLELYERVRMGPSSSPIPSPSPSPTDPKRCFFGASPGRLHISDFSFLMVLGKGSFGKVMLAERRGSDELYAIKILKKDVIVQDDDVDCTLVEKRVLALGGRGPGGRPHFLTQLHSTFQTPDRLYFVMEYVTGGDLMYHIQQLGKFKEPHAAFYAAEIAIGLFFLHNQGIIYRDLKLDNVMLDAEGHIKITDFGMCKENVFPGTTTRTFCGTPDYIAPEIIAYQPYGKSVDWWSFGVLLYEMLAGQPPFDGEDEEELFQAIMEQTVTYPKSLSREAVAICKGFLTKHPGKRLGSGPDGEPTIRAHGFFRWIDWERLERLEIPPPFRPRPCGRSGENFDKFFTRAAPALTPPDRLVLASIDQADFQGFTYVNPDFVHPDARSPTSPVPVPVM,6.671620396561262
+CNc1nccc(n1)-c1cccnc1Oc1ccc(NC(=O)Nc2ccccc2)c2ccccc12,MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPTAAPGQKVMENSSGTPDILTRHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVEHQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKSCTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADFGWSVHAPSLRRKTMCGTLDYLPPEMIEGRMHNEKVDLWCIGVLCYELLVGNPPFESASHNETYRRIVKVDLKFPASVPMGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVLPPSALQSVA,7.638272163982407
+CC1COCC(C[N+](C)(C)C)O1,MNNSTNSSNNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQDPVSPSLVQGRIVKPNNNNMPSSDDGLEHNKIQNGKAPRDPVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIRIGTKTPKSDSCTPTNTTVEVVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR,-4.309999999999993
+NC(=O)c1csc(n1)[C@@H]1O[C@H](COP(O)(=O)CC(=O)NC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,5.180456064458132
+Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl,MSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQTSVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVRQHCQHRELINRSLPSFSEIKLRPENPKGDAKKPGKESPWEVLKRKPKDAGGGSVLKSPSQTPKEMKSPVVFSQEDDREVDKLYCFPLDIVHMQAAAEGSSRDYVAVNRSHGQLKTDEQGLNTHGASEISEDQMLGDSQSFSRTDSDTTTETAPGKGKLRSGSNTGLDYIKFTWKRLRSHSRQYVSGLHMNRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIYPLCNENFKKTFKRILHIRS,7.527243550682788
+CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N3)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C,MNLLLILTFVAAAVAAPFDDDDKIVGGYICEENSVPYQVSLNSGYHFCGGSLISEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPKYNSRTLDNDILLIKLSSPAVINSRVSAISLPTAPPAAGTESLISGWGNTLSSGADYPDELQCLDAPVLSQAECEASYPGKITNNMFCVGFLEGGKDSCQGDSGGPVVSNGELQGIVSWGYGCAQKNRPGVYTKVYNYVDWIKDTIAANS,9.795880017344075
+COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1,MWLAAAAPSLARRLLFLGPPPPPLLLLVFSRSSRRRLHSLGLAAMPEKRPFERLPADVSPINYSLCLKPDLLDFTFEGKLEAAAQVRQATNQIVMNCADIDIITASYAPEGDEEIHATGFNYQNEDEKVTLSFPSTLQTGTGTLKIDFVGELNDKMKGFYRSKYTTPSGEVRYAAVTQFEATDARRAFPCWDEPAIKATFDISLVVPKDRVALSNMNVIDRKPYPDDENLVEVKFARTPVMSTYLVAFVVGEYDFVETRSKDGVCVRVYTPVGKAEQGKFALEVAAKTLPFYKDYFNVPYPLPKIDLIAIADFAAGAMENWGLVTYRETALLIDPKNSCSSSRQWVALVVGHELAHQWFGNLVTMEWWTHLWLNEGFASWIEYLCVDHCFPEYDIWTQFVSADYTRAQELDALDNSHPIEVSVGHPSEVDEIFDAISYSKGASVIRMLHDYIGDKDFKKGMNMYLTKFQQKNAATEDLWESLENASGKPIAAVMNTWTKQMGFPLIYVEAEQVEDDRLLRLSQKKFCAGGSYVGEDCPQWMVPITISTSEDPNQAKLKILMDKPEMNVVLKNVKPDQWVKLNLGTVGFYRTQYSSAMLESLLPGIRDLSLPPVDRLGLQNDLFSLARAGIISTVEVLKVMEAFVNEPNYTVWSDLSCNLGILSTLLSHTDFYEEIQEFVKDVFSPIGERLGWDPKPGEGHLDALLRGLVLGKLGKAGHKATLEEARRRFKDHVEGKQILSADLRSPVYLTVLKHGDGTTLDIMLKLHKQADMQEEKNRIERVLGATLLPDLIQKVLTFALSEEVRPQDTVSVIGGVAGGSKHGRKAAWKFIKDNWEELYNRYQGGFLISRLIKLSVEGFAVDKMAGEVKAFFESHPAPSAERTIQQCCENILLNAAWLKRDAESIHQYLLQRKASPPTV,5.610833915635467
+Cc1ccc(COC(=O)N2CC[C@H](CNc3nccn4cnnc34)C(F)(F)C2)cc1,MKPRAECCSPKFWLVLAVLAVSGSRARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIVTENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSASSIDGLYDCDNPPFTTQSRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHIKHGTGDKHGVVSGVPAPWEKNLTNVEWEDRSGGNFCRSCPSKLHNYSTTVTGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASTTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMSAGESTFANNKSSVPTAGHHHHNNPGGGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKARPDFRALVTNKPVVSALHGAVPARFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,7.6777807052660805
+CCOC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)[nH]c2c1cc(O)c1ccccc21,MPSYTVTVATGSQWFAGTDDYIYLSLVGSAGCSEKHLLDKPFYNDFERGAVDSYDVTVDEELGEIQLVRIEKRKYWLNDDWYLKYITLKTPHGDYIEFPCYRWITGDVEVVLRDGRAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGCNPVLIRRCTELPEKLPVTTEMVECSLERQLSLEQEVQQGNIFIVDFELLDGIDANKTDPCTLQFLAAPICLLYKNLANKIVPIAIQLNQIPGDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGIAMYRQLPAVHPIFKLLVAHVRFTIAINTKAREQLICECGLFDKANATGGGGHVQMVQRAMKDLTYASLCFPEAIKARGMESKEDIPYYFYRDDGLLVWEAIRTFTAEVVDIYYEGDQVVEEDPELQDFVNDVYVYGMRGRKSSGFPKSVKSREQLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMARFRKNLEAIVSVIAERNKKKQLPYYYLSPDRIPNSVAI,7.346787486224656
+COc1ccc2c(OC(C(C)S2(=O)=O)c2ccc(OCCCN3CCCC3)cc2)c1,MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTSDSDLVRYRTISKIPQITLNFVDLKGDPFLASPTSDREIIAPKIKERTHNVTEKVTQVLSLGADVLPEYKLQAPRIHRWTILHYSPFKAVWDWLILLLVIYTAVFTPYSAAFLLKETEEGPPATECGYACQPLAVVDLIVDIMFIVDILINFRTTYVNANEEVVSHPGRIAVHYFKGWFLIDMVAAIPFDLLIFGSGSEELIGLLKTARLLRLVRVARKLDRYSEYGAAVLFLLMCTFALIAHWLACIWYAIGNMEQPHMDSRIGWLHNLGDQIGKPYNSSGLGGPSIKDKYVTALYFTFSSLTSVGFGNVSPNTNSEKIFSICVMLIGSLMYASIFGNVSAIIQRLYSGTARYHTQMLRVREFIRFHQIPNPLRQRLEEYFQHAWSYTNGIDMNAVLKGFPECLQADICLHLNRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLNLYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRDTNMIPGSPGSTELEGGFSRQRKRKLSFRRRTDKDTEQPGEVSALGPGRAGAGPSSRGRPGGPWGESPSSGPSSPESSEDEGPGRSSSPLRLVPFSSPRPPGEPPGGEPLMEDCEKSSDTCNPLSGAFSGVSNIFSFWGDSRGRQYQELPRCPAPTPSLLNIPLSSPGRRPRGDVESRLDALQRQLNRLETRLSADMATVLQLLQRQMTLVPPAYSAVTTPGPGPTSTSPLLPVSPLPTLTLDSLSQVSQFMACEELPPGAPELPQEGPTRRLSLPGQLGALTSQPLHRHGSDPGS,5.769551078621726
+CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccc(OC)cc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1,MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARAGFLYTGEGDTVRCFSCHAAVDRWQYGDSAVGRHRKVSPNCRFINGFYLENSATQSTNSGIQNGQYKVENYLGSRDHFALDRPSETHADYLLRTGQVVDISDTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFCCGGKLKNWEPCDRAWSEHRRHFPNCFFVLGRNLNIRSESDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQEEKLCKICMDRNIAIVFVPCGHLVTCKQCAEAVDKCPMCYTVITFKQKIFMS,7.2441251443275085
+N=c1n(CCCN2CCOCC2)cnc2n(Cc3ccco3)c(c(-c3ccccc3)c12)-c1ccccc1,MDLAVGPGAAGPSNVPAFLTKLWTLVSDPDTDALICWSPSGNSFHVFDQGQFAKEVLPKYFKHNNMASFVRQLNMYGFRKVVHIEQGGLVKPERDDTEFQHPCFLRGQEQLLENIKRKVTSVSTLKSEDIKIRQDSVTRLLTDVQLMKGKQECMDSKLLAMKHENEALWREVASLRQKHAQQQKVVNKLIQFLISLVQSNRILGVKRKIPLMLSDSNSAHSVPKYGRQYSLEHVHGPGPYSAPSPAYSSSSLYSSDAVTSSGPIISDITELAPTSPLASPGRSIDERPLSSSTLVRVKQEPPSPPHSPRVLEASPGRPSSMDTPLSPTAFIDSILRESEPTPAASNTAPMDTTGAQAPALPTPSTPEKCLSVACLDKNELSDHLDAMDSNLDNLQTMLTSHGFSVDTSALLDLFSPSVTMPDMSLPDLDSSLASIQELLSPQEPPRPIEAENSNPDSGKQLVHYTAQPLFLLDPDAVDTGSSELPVLFELGESSYFSEGDDYTDDPTISLLTGTEPHKAKDPTVS,3.585026652029182
+CCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O,MSWSPSLTTQTCGAWEMKERLGTGGFGNVIRWHNQETGEQIAIKQCRQELSPRNRERWCLEIQIMRRLTHPNVVAARDVPEGMQNLAPNDLPLLAMEYCQGGDLRKYLNQFENCCGLREGAILTLLSDIASALRYLHENRIIHRDLKPENIVLQQGEQRLIHKIIDLGYAKELDQGSLCTSFVGTLQYLAPELLEQQKYTVTVDYWSFGTLAFECITGFRPFLPNWQPVQWHSKVRQKSEVDIVVSEDLNGTVKFSSSLPYPNNLNSVLAERLEKWLQLMLMWHPRQRGTDPTYGPNGCFKALDDILNLKLVHILNMVTGTIHTYPVTEDESLQSLKARIQQDTGIPEEDQELLQEAGLALIPDKPATQCISDGKLNEGHTLDMDLVFLFDNSKITYETQISPRPQPESVSCILQEPKRNLAFFQLRKVWGQVWHSIQTLKEDCNRLQQGQRAAMMNLLRNNSCLSKMKNSMASMSQQLKAKLDFFKTSIQIDLEKYSEQTEFGITSDKLLLAWREMEQAVELCGRENEVKLLVERMMALQTDIVDLQRSPMGRKQGGTLDDLEEQARELYRRLREKPRDQRTEGDSQEMVRLLLQAIQSFEKKVRVIYTQLSKTVVCKQKALELLPKVEEVVSLMNEDEKTVVRLQEKRQKELWNLLKIACSKVRGPVSGSPDSMNASRLSQPGQLMSQPSTASNSLPEPAKKSEELVAEAHNLCTLLENAIQDTVREQDQSFTALDWSWLQTEEEEHSCLEQAS,6.799998134593398
+CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O,MSTQEPQKSLLGSLNSNATSHLGLATNQSEPWCLYVSIPDGLFLSLGLVSLVENVLVVIAITKNRNLHSPMYYFICCLALSDLMVSVSIVLETTIILLLEAGILVARVALVQQLDNLIDVLICGSMVSSLCFLGIIAIDRYISIFYALRYHSIVTLPRARRAVVGIWMVSIVSSTLFITYYKHTAVLLCLVTFFLAMLALMAILYAHMFTRACQHAQGIAQLHKRRRSIRQGFCLKGAATLTILLGIFFLCWGPFFLHLLLIVLCPQHPTCSCIFKNFNLFLLLIVLSSTVDPLIYAFRSQELRMTLKEVLLCSW,5.114073660198569
+CC(C)Oc1ccccc1-c1ccc(c(F)c1)-c1cnc(N)cn1,MDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESRTQNGRSFQRTGTLAFERVYTANQNCVDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVGYLGERTQSTPGYIFGKRIILFLFLMSVAGIFNYYLIFFFGSDFENYIKTISTTISPLLLIP,7.267606240177031
+CC1CCN(Cc2ccc3ccccc3c2)CC1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,5.5376020021010435
+Cc1[nH]c2c(ccc(-c3cccc(N4CCC(=C)C4=O)c3C)c2c1C)C(N)=O,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,7.769551078621726
+Cc1nc2c(N[C@@H]3[C@@H](O)Cc4ccccc34)cc(cn2c1C)-n1cncn1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,5.275724130399211
+CCOC(=O)N1CCC(=CC1)c1cc2c(ncnn2c1)N1CC(C1)C(=O)NCc1ccc(C)cc1,MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMINTTVFVNDGENVDLIVEYEAFPKPEHQQWIYMNRTFTDKWEDYPKSENESNIRYVSELHLTRLKGTEGGTYTFLVSNSDVNAAIAFNVYVNTKPEILTYDRLVNGMLQCVAAGFPEPTIDWYFCPGTEQRCSASVLPVDVQTLNSSGPPFGKLVVQSSIDSSAFKHNGTVECKAYNDVGKTSAYFNFAFKGNNKEQIHPHTLFTPLLIGFVIVAGMMCIIVMILTYKYLQKPMYEVQWKVVEEINGNNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFICSKQEDHAEAALYKNLLHSKESSCSDSTNEYMDMKPGVSYVVPTKADKRRSVRIGSYIERDVTPAIMEDDELALDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARVIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISESTNHIYSNLANCSPNRQKPVVDHSVRINSVGSTASSSQPLLVHDDV,9.0
+CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NC[C@H](O)CN1CCc2ccccc12,MAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL,5.0
+CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,8.09151498112135
+COCCN1C[C@@H](NC(=O)Nc2c(C)c(nn2-c2ccccc2)-c2cnn(C)c2C)[C@@H](C1)c1ccc(F)c(F)c1,MLRGGRRGQLGWHSWAAGPGSLLAWLILASAGAAPCPDACCPHGSSGLRCTRDGALDSLHHLPGAENLTELYIENQQHLQHLELRDLRGLGELRNLTIVKSGLRFVAPDAFHFTPRLSRLNLSFNALESLSWKTVQGLSLQELVLSGNPLHCSCALRWLQRWEEEGLGGVPEQKLQCHGQGPLAHMPNASCGVPTLKVQVPNASVDVGDDVLLRCQVEGRGLEQAGWILTELEQSATVMKSGGLPSLGLTLANVTSDLNRKNVTCWAENDVGRAEVSVQVNVSFPASVQLHTAVEMHHWCIPFSVDGQPAPSLRWLFNGSVLNETSFIFTEFLEPAANETVRHGCLRLNQPTHVNNGNYTLLAANPFGQASASIMAAFMDNPFEFNPEDPIPVSFSPVDTNSTSGDPVEKKDETPFGVSVAVGLAVFACLFLSTLLLVLNKCGRRNKFGINRPAVLAPEDGLAMSLHFMTLGGSSLSPTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG,7.0
+OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,MEPSSPQDEGLRKKQPKKPVPEILPRPPRALFCLTLENPLRKACISIVEWKPFETIILLTIFANCVALAVYLPMPEDDNNSLNLGLEKLEYFFLIVFSIEAAMKIIAYGFLFHQDAYLRSGWNVLDFTIVFLGVFTVILEQVNVIQSHTAPMSSKGAGLDVKALRAFRVLRPLRLVSGVPSLQVVLNSIFKAMLPLFHIALLVLFMVIIYAIIGLELFKGKMHKTCYFIGTDIVATVENEEPSPCARTGSGRRCTINGSECRGGWPGPNHGITHFDNFGFSMLTVYQCITMEGWTDVLYWVNDAIGNEWPWIYFVTLILLGSFFILNLVLGVLSGEFTKEREKAKSRGTFQKLREKQQLDEDLRGYMSWITQGEVMDVEDFREGKLSLDEGGSDTESLYEIAGLNKIIQFIRHWRQWNRIFRWKCHDIVKSKVFYWLVILIVALNTLSIASEHHNQPLWLTRLQDIANRVLLSLFTTEMLMKMYGLGLRQYFMSIFNRFDCFVVCSGILEILLVESGAMTPLGISVLRCIRLLRIFKITKYWTSLSNLVASLLNSIRSIASLLLLLFLFIVIFALLGMQLFGGRYDFEDTEVRRSNFDNFPQALISVFQVLTGEDWTSMMYNGIMAYGGPSYPGMLVCIYFIILFVCGNYILLNVFLAIAVDNLAEAESLTSAQKAKAEEKKRRKMSKGLPDKSEEEKSTMAKKLEQKPKGEGIPTTAKLKIDEFESNVNEVKDPYPSADFPGDDEEDEPEIPLSPRPRPLAELQLKEKAVPIPEASSFFIFSPTNKIRVLCHRIVNATWFTNFILLFILLSSAALAAEDPIRADSMRNQILKHFDIGFTSVFTVEIVLKMTTYGAFLHKGSFCRNYFNMLDLLVVAVSLISMGLESSAISVVKILRVLRVLRPLRAINRAKGLKHVVQCMFVAISTIGNIVLVTTLLQFMFACIGVQLFKGKFFRCTDLSKMTEEECRGYYYVYKDGDPMQIELRHREWVHSDFHFDNVLSAMMSLFTVSTFEGWPQLLYKAIDSNAEDVGPIYNNRVEMAIFFIIYIILIAFFMMNIFVGFVIVTFQEQGETEYKNCELDKNQRQCVQYALKARPLRCYIPKNPYQYQVWYIVTSSYFEYLMFALIMLNTICLGMQHYNQSEQMNHISDILNVAFTIIFTLEMILKLMAFKARGYFGDPWNVFDFLIVIGSIIDVILSEIDTFLASSGGLYCLGGGCGNVDPDESARISSAFFRLFRVMRLIKLLSRAEGVRTLLWTFIKSFQALPYVALLIVMLFFIYAVIGMQMFGKIALVDGTQINRNNNFQTFPQAVLLLFRCATGEAWQEILLACSYGKLCDPESDYAPGEEYTCGTNFAYYYFISFYMLCAFLVINLFVAVIMDNFDYLTRDWSILGPHHLDEFKAIWAEYDPEAKGRIKHLDVVTLLRRIQPPLGFGKFCPHRVACKRLVGMNMPLNSDGTVTFNATLFALVRTALKIKTEGNFEQANEELRAIIKKIWKRTSMKLLDQVIPPIGDDEVTVGKFYATFLIQEHFRKFMKRQEEYYGYRPKKDIVQIQAGLRTIEEEAAPEICRTVSGDLAAEEELERAMVEAAMEEGIFRRTGGLFGQVDNFLERTNSLPPVMANQRPLQFAEIEMEEMESPVFLEDFPQDPRTNPLARANTNNANANVAYGNSNHSNSHVFSSVHYEREFPEETETPATRGRALGQPCRVLGPHSKPCVEMLKGLLTQRAMPRGQAPPAPCQCPRVESSMPEDRKSSTPGSLHEETPHSRSTRENTSRCSAPATALLIQKALVRGGLGTLAADANFIMATGQALADACQMEPEEVEIMATELLKGREAPEGMASSLGCLNLGSSLGSLDQHQGSQETLIPPRL,5.886056647693163
+Oc1cc(O)cc(c1)C(=O)NN=Cc1cn(Cc2cccc(F)c2)c2ccccc12,MQGPWVLLLLGLRLQLSLGVIPAEEENPAFWNRQAAEALDAAKKLQPIQKVAKNLILFLGDGLGVPTVTATRILKGQKNGKLGPETPLAMDRFPYLALSKTYNVDRQVPDSAATATAYLCGVKANFQTIGLSAAARFNQCNTTRGNEVISVMNRAKQAGKSVGVVTTTRVQHASPAGTYAHTVNRNWYSDADMPASARQEGCQDIATQLISNMDIDVILGGGRKYMFPMGTPDPEYPADASQNGIRLDGKNLVQEWLAKHQGAWYVWNRTELMQASLDQSVTHLMGLFEPGDTKYEIHRDPTLDPSLMEMTEAALRLLSRNPRGFYLFVEGGRIDHGHHEGVAYQALTEAVMFDDAIERAGQLTSEEDTLTLVTADHSHVFSFGGYTLRGSSIFGLAPSKAQDSKAYTSILYGNGPGYVFNSGVRPDVNESESGSPDYQQQAAVPLSSETHGGEDVAVFARGPQAHLVHGVQEQSFVAHVMAFAACLEPYTACDLAPPACTTDAAHPVAASLPLLAGTLLLLGASAAP,4.0
+CC(C)[C@@]1(CC[C@H](C1)N1CCC(CC1)c1cccc(c1)C(O)=O)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F,MLSTSRSRFIRNTNESGEEVTTFFDYDYGAPCHKFDVKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINCKKLKCLTDIYLLNLAISDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPGIIFTKCQKEDSVYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGILKTLLRCRNEKKRHRAVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLSNCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRSLFHIALGCRIAPLQKPVCGGPGVRPGKNVKVTTQGLLDGRGKGKSIGRAPEASLQDKEGA,7.207608310501746
+CCn1c(cc2sccc12)C(=O)N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,4.00436480540245
+CCOP(=O)(Cc1ccc(C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O)cc1)OCC,MRSPSAAWLLGAAILLAASLSCSGTIQGTNRSSKGRSLIGKVDGTSHVTGKGVTVETVFSVDEFSASVLTGKLTTVFLPIVYTIVFVVGLPSNGMALWVFLFRTKKKHPAVIYMANLALADLLSVIWFPLKIAYHIHGNNWIYGEALCNVLIGFFYGNMYCSILFMTCLSVQRYWVIVNPMGHSRKKANIAIGISLAIWLLILLVTIPLYVVKQTIFIPALNITTCHDVLPEQLLVGDMFNYFLSLAIGVFLFPAFLTASAYVLMIRMLRSSAMDENSEKKRKRAIKLIVTVLAMYLICFTPSNLLLVVHYFLIKSQGQSHVYALYIVALCLSTLNSCIDPFVYYFVSHDFRDHAKNALLCRSVRTVKQMQVSLTSKKHSRKSSSYSSSSTTVKTSY,5.886056647693163
+CN1CCN(CCCNC(=O)c2cc(-c3ccc4ccccc4c3)n(c2C)-c2ccc(cc2)S(N)(=O)=O)CC1,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,6.8326826652518236
+COc1ccc(cc1NC(C)=O)S(=O)(=O)Nc1ccccc1C(=O)NC1CC1,MAKQPSDVSSECDREGRQLQPAERPPQLRPGAPTSLQTEPQGNPEGNHGGEGDSCPHGSPQGPLAPPASPGPFATRSPLFIFMRRSSLLSRSSSGYFSFDTDRSPAPMSCDKSTQTPSPPCQAFNHYLSAMASMRQAEPADMRPEIWIAQELRRIGDEFNAYYARRVFLNNYQAAEDHPRMVILRLLRYIVRLVWRMH,3.4559319556497243
+CCCCC1Oc2ccc(C)cc2-c2ccc3NC(C)(C)C=C(C)c3c12,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,6.044312249686494
+COc1cccc(c1)-c1ncc([nH]1)C(F)(F)F,MKFSELWLREWVNPAIDSDALANQITMAGLEVDGVEPVAGSFHGVVVGEVVECAQHPNADKLRVTKVNVGGDRLLDIVCGAPNCRQGLRVAVATIGAVLPGDFKIKAAKLRGEPSEGMLCSFSELGISDDHSGIIELPADAPIGTDIREYLKLDDNTIEISVTPNRADCLGIIGVARDVAVLNQLPLVQPEIVPVGATIDDTLPITVEAPEACPRYLGRVVKGINVKAPTPLWMKEKLRRCGIRSIDAVVDVTNYVLLELGQPMHAFDKDRIEGGIVVRMAKEGETLVLLDGTEAKLNADTLVIADHNKALAMGGIFGGEHSGVNDETQNVLLECAFFSPLSITGRARRHGLHTDASHRYERGVDPALQHKAMERATRLLIDICGGEAGPVIDITNEATLPKRATITLRRSKLDRLIGHHIADEQVTDILRRLGCEVTEGKDEWQAVAPSWRFDMEIEEDLVEEVARVYGYNNIPDEPVQASLIMGTHREADLSLKRVKTLLNDKGYQEVITYSFVDPKVQQMIHPGVEALLLPSPISVEMSAMRLSLWTGLLATVVYNQNRQQNRVRIFESGLRFVPDTQAPLGIRQDLMLAGVICGNRYEEHWNLAKETVDFYDLKGDLESVLDLTGKLNEVEFRAEANPALHPGQSAAIYLKGERIGFVGVVHPELERKLDLNGRTLVFELEWNKLADRVVPQAREISRFPANRRDIAVVVAENVPAADILSECKKVGVNQVVGVNLFDVYRGKGVAEGYKSLAISLILQDTSRTLEEEEIAATVAKCVEALKERFQASLRD,4.795880017344075
+CN(C)c1ccc(cc1)C(=O)NCCCCCC(=O)NO,MGTALVYHEDMTATRLLWDDPECEIERPERLTAALDRLRQRGLEQRCLRLSAREASEEELGLVHSPEYVSLVRETQVLGKEELQALSGQFDAIYFHPSTFHCARLAAGAGLQLVDAVLTGAVQNGLALVRPPGHHGQRAAANGFCVFNNVAIAAAHAKQKHGLHRILVVDWDVHHGQGIQYLFEDDPSVLYFSWHRYEHGRFWPFLRESDADAVGRGQGLGFTVNLPWNQVGMGNADYVAAFLHLLLPLAFEFDPELVLVSAGFDSAIGDPEGQMQATPECFAHLTQLLQVLAGGRVCAVLEGGYHLESLAESVCMTVQTLLGDPAPPLSGPMAPCQSALESIQSARAAQAPHWKSLQQQDVTAVPMSPSSHSPEGRPPPLLPGGPVCKAAASAPSSLLDQPCLCPAPSVRTAVALTTPDITLVLPPDVIQQEASALREETEAWARPHESLAREEALTALGKLLYLLDGMLDGQVNSGIAATPASAAAATLDVAVRRGLSHGAQRLLCVALGQLDRPPDLAHDGRSLWLNIRGKEAAALSMFHVSTPLPVMTGGFLSCILGLVLPLAYGFQPDLVLVALGPGHGLQGPHAALLAAMLRGLAGGRVLALLEENSTPQLAGILARVLNGEAPPSLGPSSVASPEDVQALMYLRGQLEPQWKMLQCHPHLVA,6.61261017366127
+Fc1ccc(CN2CCN(CC2)C(=O)c2ccc(nc2)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1,MAEKQKHDGRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVVGKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKHGRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYALLCGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRATIKDIREHEWFKQDLPSYLFPEDPSYDANVIDDEAVKEVCEKFECTESEVMNSLYSGDPQDQLAVAYHLIIDNRRIMNQASEFYLASSPPSGSFMDDSAMHIPPGLKPHPERMPPLIADSPKARCPLDALNTTKPKSLAVKKAKWHLGIRSQSKPYDIMAEVYRAMKQLDFEWKVVNAYHLRVRRKNPVTGNYVKMSLQLYLVDNRSYLLDFKSIDDEVVEQRSGSSTPQRSCSAAGLHRPRSSFDSTTAESHSLSGSLTGSLTGSTLSSVSPRLGSHTMDFFEMCASLITTLAR,6.1249387366083
+Cc1nccc(c1C)-c1ccc(C[C@H](NC(=O)[C@@H]2Cc3cc4OC[C@@H](Oc4cc3CN2C(=O)NC2(C)CCCCC2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(O)=O)cc1,MAGAPGPLRLALLLLGMVGRAGPRPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLMQYCVAANYYWLLVEGVYLYTLLAFSVLSEQWIFRLYVSIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVNFLIFVRVICIVVSKLKANLMCKTDIKCRLAKSTLTLIPLLGTHEVIFAFVMDEHARGTLRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLEHLHIQRDSSMKPLKCPTSSLSSGATAGSSMYTATCQASCS,7.431798275933005
+CC1=CC(=O)N(CC(=O)c2cccc(c2)[N+]([O-])=O)S(=O)(=O)O1,MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF,5.886056647693163
+COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1,MMDVNSSGRPDLYGHLRSFLLPEVGRGLPDLSPDGGADPVAGSWAPHLLSEVTASPAPTWDAPPDNASGCGEQINYGRVEKVVIGSILTLITLLTIAGNCLVVISVCFVKKLRQPSNYLIVSLALADLSVAVAVMPFVSVTDLIGGKWIFGHFFCNVFIAMDVMCCTASIMTLCVISIDRYLGITRPLTYPVRQNGKCMAKMILSVWLLSASITLPPLFGWAQNVNDDKVCLISQDFGYTIYSTAVAFYIPMSVMLFMYYQIYKAARKSAAKHKFPGFPRVEPDSVIALNGIVKLQKEVEECANLSRLLKHERKNISIFKREQKAATTLGIIVGAFTVCWLPFFLLSTARPFICGTSCSCIPLWVERTFLWLGYANSLINPFIYAFFNRDLRTTYRSLLQCQYRNINRKLSAAGMHEALKLAERPERPEFVLRACTRRVLLRPEKRPPVSVWVLQSPDHHNWLADKMLTTVEKKVMIHD,6.987162775294828
+Clc1cccc(\C=C\S(=O)(=O)NCC2CCN(C2)C(=O)C2CCN(CC2)c2ccncc2)c1,MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK,5.366531544420414
+CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD,8.167491087293763
+Clc1cccc(c1)-c1ccccc1C(=O)NCC1CCNCC1,MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC,7.199970640755866
+OC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1,MSHSPARQHLVESSRMDVVDSLLMNGSNITPPCELGLENETLFCLDQPQPSKEWQSALQILLYSIIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICRPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPSDAMQQSWQTFLLLILFLLPGIVMVVAYGLISLELYQGIKFDASQKKSAKEKKPSTGSSTRYEDSDGCYLQKSRPPRKLELQQLSSGSGGSRLNRIRSSSSAANLIAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTVSAEKHLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGVRGEVGEEEDGRTIRALLSRYSYSHMSTSAPPP,4.5638373529592435
+Fc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(F)cc2c1N=O,MPRERRERDAKERDTMKEDGGAEFSARSRKRKANVTVFLQDPDEEMAKIDRTARDQCGSQPWDNNAVCADPCSLIPTPDKEDDDRVYPNSTCKPRIIAPSRGSPLPVLSWANREEVWKIMLNKEKTYLRDQHFLEQHPLLQPKMRAILLDWLMEVCEVYKLHRETFYLAQDFFDRYMATQENVVKTLLQLIGISSLFIAAKLEEIYPPKLHQFAYVTDGACSGDEILTMELMIMKALKWRLSPLTIVSWLNVYMQVAYLNDLHEVLLPQYPQQIFIQIAELLDLCVLDVDCLEFPYGILAASALYHFSSSELMQKVSGYQWCDIENCVKWMVPFAMVIRETGSSKLKHFRGVADEDAHNIQTHRDSLDLLDKARAKKAMLSEQNRASPLPSGLLTPPQSGKKQSSGPEMA,8.744727494896694
+Cc1cncc(n1)-c1cc2n(ncc2cn1)-c1cccc(n1)C(=O)N1CCC[C@@H](N)C1,MLTKPLQGPPAPPGTPTPPPGGKDREAFEAEYRLGPLLGKGGFGTVFAGHRLTDRLQVAIKVIPRNRVLGWSPLSDSVTCPLEVALLWKVGAGGGHPGVIRLLDWFETQEGFMLVLERPLPAQDLFDYITEKGPLGEGPSRCFFGQVVAAIQHCHSRGVVHRDIKDENILIDLRRGCAKLIDFGSGALLHDEPYTDFDGTRVYSPPEWISRHQYHALPATVWSLGILLYDMVCGDIPFERDQEILEAELHFPAHVSPDCCALIRRCLAPKPSSRPSLEEILLDPWMQTPAEDVPLNPSKGGPAPLAWSLLP,6.714442690992226
+Clc1ccc(OC(C2CNC2)c2ccc3ccccc3c2)cc1Cl,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,7.267606240177031
+CS(=O)c1ccc(CSc2nc(c([nH]2)-c2ccc(Cl)cc2)-c2ccncc2)cc1,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,5.853871964321762
+COCc1cc(=O)oc2cc3occ(C)c3cc12,MGQGDESERIVINVGGTRHQTYRSTLRTLPGTRLAWLAEPDAHSHFDYDPRADEFFFDRHPGVFAHILNYYRTGKLHCPADVCGPLYEEELAFWGIDETDVEPCCWMTYRQHRDAEEALDSFGGAPLDNSADDADADGPGDSGDGEDELEMTKRLALSDSPDGRPGGFWRRWQPRIWALFEDPYSSRYARYVAFASLFFILVSITTFCLETHERFNPIVNKTEIENVRNGTQVRYYREAETEAFLTYIEGVCVVWFTFEFLMRVIFCPNKVEFIKNSLNIIDFVAILPFYLEVGLSGLSSKAAKDVLGFLRVVRFVRILRIFKLTRHFVGLRVLGHTLRASTNEFLLLIIFLALGVLIFATMIYYAERIGAQPNDPSASEHTHFKNIPIGFWWAVVTMTTLGYGDMYPQTWSGMLVGALCALAGVLTIAMPVPVIVNNFGMYYSLAMAKQKLPKKKKKHIPRPPQLGSPNYCKSVVNSPHHSTQSDTCPLAQEEILEINRAGRKPLRGMSI,3.671620396561262
+CC(C)(C)OC(=O)NCc1nc2c(cc(cc2[nH]1)C(F)(F)F)C(F)(F)F,MTEGARAADEVRVPLGAPPPGPAALVGASPESPGAPGREAERGSELGVSPSESPAAERGAELGADEEQRVPYPALAATVFFCLGQTTRPRSWCLRLVCNPWFEHVSMLVIMLNCVTLGMFRPCEDVECGSERCNILEAFDAFIFAFFAVEMVIKMVALGLFGQKCYLGDTWNRLDFFIVVAGMMEYSLDGHNVSLSAIRTVRVLRPLRAINRVPSMRILVTLLLDTLPMLGNVLLLCFFVFFIFGIVGVQLWAGLLRNRCFLDSAFVRNNNLTFLRPYYQTEEGEENPFICSSRRDNGMQKCSHIPGRRELRMPCTLGWEAYTQPQAEGVGAARNACINWNQYYNVCRSGDSNPHNGAINFDNIGYAWIAIFQVITLEGWVDIMYYVMDAHSFYNFIYFILLIIVGSFFMINLCLVVIATQFSETKQRESQLMREQRARHLSNDSTLASFSEPGSCYEELLKYVGHIFRKVKRRSLRLYARWQSRWRKKVDPSAVQGQGPGHRQRRAGRHTASVHHLVYHHHHHHHHHYHFSHGSPRRPGPEPGACDTRLVRAGAPPSPPSPGRGPPDAESVHSIYHADCHIEGPQERARVAHAAATAAASLRLATGLGTMNYPTILPSGVGSGKGSTSPGPKGKWAGGPPGTGGHGPLSLNSPDPYEKIPHVVGEHGLGQAPGHLSGLSVPCPLPSPPAGTLTCELKSCPYCTRALEDPEGELSGSESGDSDGRGVYEFTQDVRHGDRWDPTRPPRATDTPGPGPGSPQRRAQQRAAPGEPGWMGRLWVTFSGKLRRIVDSKYFSRGIMMAILVNTLSMGVEYHEQPEELTNALEISNIVFTSMFALEMLLKLLACGPLGYIRNPYNIFDGIIVVISVWEIVGQADGGLSVLRTFRLLRVLKLVRFLPALRRQLVVLVKTMDNVATFCTLLMLFIFIFSILGMHLFGCKFSLKTDTGDTVPDRKNFDSLLWAIVTVFQILTQEDWNVVLYNGMASTSSWAALYFVALMTFGNYVLFNLLVAILVEGFQAEGDANRSDTDEDKTSVHFEEDFHKLRELQTTELKMCSLAVTPNGHLEGRGSLSPPLIMCTAATPMPTPKSSPFLDAAPSLPDSRRGSSSSGDPPLGDQKPPASLRSSPCAPWGPSGAWSSRRSSWSSLGRAPSLKRRGQCGERESLLSGEGKGSTDDEAEDGRAAPGPRATPLRRAESLDPRPLRPAALPPTKCRDRDGQVVALPSDFFLRIDSHREDAAELDDDSEDSCCLRLHKVLEPYKPQWCRSREAWALYLFSPQNRFRVSCQKVITHKMFDHVVLVFIFLNCVTIALERPDIDPGSTERVFLSVSNYIFTAIFVAEMMVKVVALGLLSGEHAYLQSSWNLLDGLLVLVSLVDIVVAMASAGGAKILGVLRVLRLLRTLRPLRVISRAPGLKLVVETLISSLRPIGNIVLICCAFFIIFGILGVQLFKGKFYYCEGPDTRNISTKAQCRAAHYRWVRRKYNFDNLGQALMSLFVLSSKDGWVNIMYDGLDAVGVDQQPVQNHNPWMLLYFISFLLIVSFFVLNMFVGVVVENFHKCRQHQEAEEARRREEKRLRRLERRRRSTFPSPEAQRRPYYADYSPTRRSIHSLCTSHYLDLFITFIICVNVITMSMEHYNQPKSLDEALKYCNYVFTIVFVFEAALKLVAFGFRRFFKDRWNQLDLAIVLLSLMGITLEEIEMSAALPINPTIIRIMRVLRIARVLKLLKMATGMRALLDTVVQALPQVGNLGLLFMLLFFIYAALGVELFGRLECSEDNPCEGLSRHATFSNFGMAFLTLFRVSTGDNWNGIMKDTLRECSREDKHCLSYLPALSPVYFVTFVLVAQFVLVNVVVAVLMKHLEESNKEAREDAELDAEIELEMAQGPGSARRVDADRPPLPQESPGARDAPNLVARKVSVSRMLSLPNDSYMFRPVVPASAPHPRPLQEVEMETYGAGTPLGSVASVHSPPAESCASLQIPLAVSSPARSGEPLHALSPRGTARSPSLSRLLCRQEAVHTDSLEGKIDSPRDTLDPAEPGEKTPVRPVTQGGSLQSPPRSPRPASVRTRKHTFGQRCVSSRPAAPGGEEAEASDPADEEVSHITSSACPWQPTAEPHGPEASPVAGGERDLRRLYSVDAQGFLDKPGRADEQWRPSAELGSGEPGEAKAWGPEAEPALGARRKKKMSPPCISVEPPAEDEGSARPSAAEGGSTTLRRRTPSCEATPHRDSLEPTEGSGAGGDPAAKGERWGQASCRAEHLTVPSFAFEPLDLGVPSGDPFLDGSHSVTPESRASSSGAIVPLEPPESEPPMPVGDPPEKRRGLYLTVPQCPLEKPGSPSATPAPGGGADDPV,5.0
+CC1(C)C(=O)Nc2nc(nnc12)-c1nn(Cc2ccccc2F)c2nc(ccc12)C(F)(F)F,MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKATREMVNAWFAERVHTIPVCKEGIRGHTESCSCPLQQSPRADNSAPGTPTRKISASEFDRPLRPIVVKDSEGTVSFLSDSEKKEQMPLTPPRFDHDEGDQCSRLLELVKDISSHLDVTALCHKIFLHIHGLISADRYSLFLVCEDSSNDKFLISRLFDVAEGSTLEEVSNNCIRLEWNKGIVGHVAALGEPLNIKDAYEDPRFNAEVDQITGYKTQSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAAYLAFCGIVLHNAQLYETSLLENKRNQVLLDLASLIFEEQQSLEVILKKIAATIISFMQVQKCTIFIVDEDCSDSFSSVFHMECEELEKSSDTLTREHDANKINYMYAQYVKNTMEPLNIPDVSKDKRFPWTTENTGNVNQQCIRSLLCTPIKNGKKNKVIGVCQLVNKMEENTGKVKPFNRNDEQFLEAFVIFCGLGIQNTQMYEAVERAMAKQMVTLEVLSYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN,7.42021640338319
+Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl,MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS,4.698970004336019
+OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1,MNNSTNSSNNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQDPVSPSLVQGRIVKPNNNNMPSSDDGLEHNKIQNGKAPRDPVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIRIGTKTPKSDSCTPTNTTVEVVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR,7.958607314841775
+OC1=CC\C(C=C1)=C1/Oc2cc(O)cc(O)c2C1=O,MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK,4.573488738635425
+COc1cc(cn2ncnc12)-c1[nH]c2ccc(nc2c1C(C)C)C1CCC(CC1)N1CCCC1,MVFPMWTLKRQILILFNIILISKLLGARWFPKTLPCDVTLDVPKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLDHLVEIDFRCNCVPIPLGSKNNMCIKRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKENLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTAVPTVLPSTLTELYLYNNMIAKIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCAPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINKLQELDLSQNFLAKEIGDAKFLHFLPSLIQLDLSFNFELQVYRASMNLSQAFSSLKSLKILRIRGYVFKELKSFNLSPLHNLQNLEVLDLGTNFIKIANLSMFKQFKRLKVIDLSVNKISPSGDSSEVGFCSNARTSVESYEPQVLEQLHYFRYDKYARSCRFKNKEASFMSVNESCYKYGQTLDLSKNSIFFVKSSDFQHLSFLKCLNLSGNLISQTLNGSEFQPLAELRYLDFSNNRLDLLHSTAFEELHKLEVLDISSNSHYFQSEGITHMLNFTKNLKVLQKLMMNDNDISSSTSRTMESESLRTLEFRGNHLDVLWREGDNRYLQLFKNLLKLEELDISKNSLSFLPSGVFDGMPPNLKNLSLAKNGLKSFSWKKLQCLKNLETLDLSHNQLTTVPERLSNCSRSLKNLILKNNQIRSLTKYFLQDAFQLRYLDLSSNKIQMIQKTSFPENVLNNLKMLLLHHNRFLCTCDAVWFVWWVNHTEVTIPYLATDVTCVGPGAHKGQSVISLDLYTCELDLTNLILFSLSISVSLFLMVMMTASHLYFWDVWYIYHFCKAKIKGYQRLISPDCCYDAFIVYDTKDPAVTEWVLAELVAKLEDPREKHFNLCLEERDWLPGQPVLENLSQSIQLSKKTVFVMTDKYAKTENFKIAFYLSHQRLMDEKVDVIILIFLEKPFQKSKFLQLRKRLCGSSVLEWPTNPQAHPYFWQCLKNALATDNHVAYSQVFKETV,8.508638306165727
+CC(=O)Nc1cc(ccn1)-c1cnc(N)c(c1)S(=O)(=O)Cc1ccc(Cl)cc1,MGEAEKFHYIYSCDLDINVQLKIGSLEGKREQKSYKAVLEDPMLKFSGLYQETCSDLYVTCQVFAEGKPLALPVRTSYKAFSTRWNWNEWLKLPVKYPDLPRNAQVALTIWDVYGPGKAVPVGGTTVSLFGKYGMFRQGMHDLKVWPNVEADGSEPTKTPGRTSSTLSEDQMSRLAKLTKAHRQGHMVKVDWLDRLTFREIEMINESEKRSSNFMYLMVEFRCVKCDDKEYGIVYYEKDGDESSPILTSFELVKVPDPQMSMENLVESKHHKLARSLRSGPSDHDLKPNAATRDQLNIIVSYPPTKQLTYEEQDLVWKFRYYLTNQEKALTKFLKCVNWDLPQEAKQALELLGKWKPMDVEDSLELLSSHYTNPTVRRYAVARLRQADDEDLLMYLLQLVQALKYENFDDIKNGLEPTKKDSQSSVSENVSNSGINSAEIDSSQIITSPLPSVSSPPPASKTKEVPDGENLEQDLCTFLISRACKNSTLANYLYWYVIVECEDQDTQQRDPKTHEMYLNVMRRFSQALLKGDKSVRVMRSLLAAQQTFVDRLVHLMKAVQRESGNRKKKNERLQALLGDNEKMNLSDVELIPLPLEPQVKIRGIIPETATLFKSALMPAQLFFKTEDGGKYPVIFKHGDDLRQDQLILQIISLMDKLLRKENLDLKLTPYKVLATSTKHGFMQFIQSVPVAEVLDTEGSIQNFFRKYAPSENGPNGISAEVMDTYVKSCAGYCVITYILGVGDRHLDNLLLTKTGKLFHIDFGYILGRDPKPLPPPMKLNKEMVEGMGGTQSEQYQEFRKQCYTAFLHLRRYSNLILNLFSLMVDANIPDIALEPDKTVKKVQDKFRLDLSDEEAVHYMQSLIDESVHALFAAVVEQIHKFAQYWRK,7.522878745280337
+O=C1CC(CC(=O)C1)c1ccco1,MKPHFRNTVERMYRDTFSYNFYNRPILSRRNTVWLCYEVKTKGPSRPPLDAKIFRGQVYSELKYHPEMRFFHWFSKWRKLHRDQEYEVTWYISWSPCTKCTRDMATFLAEDPKVTLTIFVARLYYFWDPDYQEALRSLCQKRDGPRATMKIMNYDEFQHCWSKFVYSQRELFEPWNNLPKYYILLHIMLGEILRHSMDPPTFTFNFNNEPWVRGRHETYLCYEVERMHNDTWVLLNQRRGFLCNQAPHKHGFLEGRHAELCFLDVIPFWKLDLDQDYRVTCFTSWSPCFSCAQEMAKFISKNKHVSLCIFTARIYDDQGRCQEGLRTLAEAGAKISIMTYSEFKHCWDTFVDHQGCPFQPWDGLDEHSQDLSGRLRAILQNQEN,4.425968732272281
+COc1ccc(CCC(=O)NC(N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC,MPACCSCSDVFQYETNKVTRIQSMNYGTIKWFFHVIIFSYVCFALVSDKLYQRKEPVISSVHTKVKGIAEVKEEIVENGVKKLVHSVFDTADYTFPLQGNSFFVMTNFLKTEGQEQRLCPEYPTRRTLCSSDRGCKKGWMDPQSKGIQTGRCVVYEGNQKTCEVSAWCPIEAVEEAPRPALLNSAENFTVLIKNNIDFPGHNYTTRNILPGLNITCTFHKTQNPQCPIFRLGDIFRETGDNFSDVAIQGGIMGIEIYWDCNLDRWFHHCRPKYSFRRLDDKTTNVSLYPGYNFRYAKYYKENNVEKRTLIKVFGIRFDILVFGTGGKFDIIQLVVYIGSTLSYFGLAAVFIDFLIDTYSSNCCRSHIYPWCKCCQPCVVNEYYYRKKCESIVEPKPTLKYVSFVDESHIRMVNQQLLGRSLQDVKGQEVPRPAMDFTDLSRLPLALHDTPPIPGQPEEIQLLRKEATPRSRDSPVWCQCGSCLPSQLPESHRCLEELCCRKKPGACITTSELFRKLVLSRHVLQFLLLYQEPLLALDVDSTNSRLRHCAYRCYATWRFGSQDMADFAILPSCCRWRIRKEFPKSEGQYSGFKSPY,6.698970004336019
+CC(C)CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(cc1)C(N)=N,MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQHCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHNYCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKIIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEENGLAL,4.958607314841775
+Cc1cccc(Nc2ccnc(SCC(O)=O)n2)c1C,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,4.443697499232712
+C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(cn2)C(F)(F)F)cs1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,6.714442690992226
+CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(cc1)C(F)(F)F)C(O)=O,MDQETVGNVVLLAIVTLISVVQNGFFAHKVEHESRTQNGRSFQRTGTLAFERVYTANQNCVDAYPTFLAVLWSAGLLCSQVPAAFAGLMYLFVRQKYFVGYLGERTQSTPGYIFGKRIILFLFLMSVAGIFNYYLIFFFGSDFENYIKTISTTISPLLLIP,6.769551078621726
+CCCc1nc2c(cc(cc2n1-c1ccnc2c(F)ccc(F)c12)N1CCOCC1)-c1ccn[nH]1,MAGPEGFQYRALYPFRRERPEDLELLPGDVLVVSRAALQALGVAEGGERCPQSVGWMPGLNERTRQRGDFPGTYVEFLGPVALARPGPRPRGPRPLPARPRDGAPEPGLTLPDLPEQFSPPDVAPPLLVKLVEAIERTGLDSESHYRPELPAPRTDWSLSDVDQWDTAALADGIKSFLLALPAPLVTPEASAEARRALREAAGPVGPALEPPTLPLHRALTLRFLLQHLGRVASRAPALGPAVRALGATFGPLLLRAPPPPSSPPPGGAPDGSEPSPDFPALLVEKLLQEHLEEQEVAPPALPPKPPKAKPASTVLANGGSPPSLQDAEWYWGDISREEVNEKLRDTPDGTFLVRDASSKIQGEYTLTLRKGGNNKLIKVFHRDGHYGFSEPLTFCSVVDLINHYRHESLAQYNAKLDTRLLYPVSKYQQDQIVKEDSVEAVGAQLKVYHQQYQDKSREYDQLYEEYTRTSQELQMKRTAIEAFNETIKIFEEQGQTQEKCSKEYLERFRREGNEKEMQRILLNSERLKSRIAEIHESRTKLEQQLRAQASDNREIDKRMNSLKPDLMQLRKIRDQYLVWLTQKGARQKKINEWLGIKNETEDQYALMEDEDDLPHHEERTWYVGKINRTQAEEMLSGKRDGTFLIRESSQRGCYACSVVVDGDTKHCVIYRTATGFGFAEPYNLYGSLKELVLHYQHASLVQHNDALTVTLAHPVRAPGPGPPPAAR,7.795880017344075
+O=C(NCC1CCC1)c1nccnc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,8.09151498112135
+Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,7.113509274827518
+COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cccc(=O)[nH]1,MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASVFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLENTTKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTIMLTCYFFIAQTIAGHFRKERIEGLRKRRRLLSIIVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLCCGQSRCAGTSHSSSGEKSASYSSGHSQGPGPNMGKGGEQMHEKSIPYSQETLVVD,6.958607314841775
+CCc1ccccc1NC(=O)c1c(C)nsc1Nc1nccc(OC)n1,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,4.698970004336019
+CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(Cl)cc1,MSQSWVPAVGLTLVPSLGGFMGAYFVRGEGLRWYASLQKPSWHPPRWTLAPIWGTLYSAMGYGSYIIWKELGGFTEEAMVPLGLYTGQLALNWAWPPIFFGARQMGWALVDLMLVSGVATATTLAWHRVSPPAARLLYPYLAWLAFATMLNYYVWRDNSGRRGGSRLTE,8.332547047110046
+OC(c1ccc2N([C@H](Cc3nnc(CC#N)o3)CCc2c1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.6777807052660805
+FC(F)(F)c1ccc(Nc2ccc(nc2)[C@@H]2CNCCO2)cc1,MHLCHNSANISHTNSNWSRDVRASLYSLISLIILTTLVGNLIVIISISHFKQLHTPTNWLLHSMAVVDFLLGCLVMPYSMVRTVEHCWYFGELFCKLHTSTDIMLSSASILHLAFISIDRYYAVCDPLRYKAKINLAAIFVMILISWSLPAVFAFGMIFLELNLEGVEELYHNQVFCLRGCFPFFSKVSGVLAFMTSFYIPGSVMLFVYYRIYFIAKGQARSINRANLQVGLEGESRAPQSKETKAAKTLGIMVGVFLLCWCPFFFCMVLDPFLGYVIPPTLNDTLNWFGYLNSAFNPMVYAFFYPWFRRALKMVLFGKIFQKDSSRSKLFL,8.494850021680094
+O[C@H]1[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O,MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS,3.0
+COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](NCc2ccc(cc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)C(C)C)c(O)c1,MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVEKKSVAKLQDERTVRKICALDDNVCMAFAGLTADARIVINRARVECQSHRLTVEDPVTVEYITRYIASLKQRYTQSNGRRPFGISALIVGFDFDGTPRLYQTDPSGTYHAWKANAIGRGAKSVREFLEKNYTDEAIETDDLTIKLVIKALLEVVQSGGKNIELAVMRRDQSLKILNPEEIEKYVAEIEKEKEENEKKKQKKAS,5.795880017344075
+NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,7.42021640338319
+Clc1ccc2c(c1)nc1CCCCCn1c2=N,MRPPWYPLHTPSLASPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGILDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLIWIYGGGFYSGASSLDVYDGRFLAQVEGTVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELISCLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPDALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPAHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTVEERIFAQRLMQYWTNFARTGDPNDPRDSKSPRWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL,4.444905551421681
+COc1ccc(cc1OC1CCCC1)C1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)C1=O,MENLGVGEGAEACSRLSRSRGRHSMTRAPKHLWRQPRRPIRIQQRFYSDPDKSAGCRERDLSPRPELRKSRLSWPVSSCRRFDLENGLSCGRRALDPQSSPGLGRIMQAPVPHSQRRESFLYRSDSDYELSPKAMSRNSSVASDLHGEDMIVTPFAQVLASLRTVRSNVAALARQQCLGAAKQGPVGNPSSSNQLPPAEDTGQKLALETLDELDWCLDQLETLQTRHSVGEMASNKFKRILNRELTHLSETSRSGNQVSEYISRTFLDQQTEVELPKVTAEEAPQPMSRISGLHGLCHSASLSSATVPRFGVQTDQEEQLAKELEDTNKWGLDVFKVAELSGNRPLTAIIFSIFQERDLLKTFQIPADTLATYLLMLEGHYHANVAYHNSLHAADVAQSTHVLLATPALEAVFTDLEILAALFASAIHDVDHPGVSNQFLINTNSELALMYNDASVLENHHLAVGFKLLQAENCDIFQNLSAKQRLSLRRMVIDMVLATDMSKHMNLLADLKTMVETKKVTSLGVLLLDNYSDRIQVLQNLVHCADLSNPTKPLPLYRQWTDRIMAEFFQQGDRERESGLDISPMCDKHTASVEKSQVGFIDYIAHPLWETWADLVHPDAQDLLDTLEDNREWYQSKIPRSPSDLTNPERDGPDRFQFELTLEEAEEEDEEEEEEGEETALAKEALELPDTELLSPEAGPDPGDLPLDNQRT,5.523458190972571
+CCN1C(=O)N(Cc2cnc3[nH]ncc3c12)c1c(F)c(OC)cc(OC)c1F,MVSWGRFICLVVVTMATLSLARPSFSLVEDTTLEPEEPPTKYQISQPEVYVAAPGESLEVRCLLKDAAVISWTKDGVHLGPNNRTVLIGEYLQIKGATPRDSGLYACTASRTVDSETWYFMVNVTDAISSGDDEDDTDGAEDFVSENSNNKRAPYWTNTEKMEKRLHAVPAANTVKFRCPAGGNPMPTMRWLKNGKEFKQEHRIGGYKVRNQHWSLIMESVVPSDKGNYTCVVENEYGSINHTYHLDVVERSPHRPILQAGLPANASTVVGGDVEFVCKVYSDAQPHIQWIKHVEKNGSKYGPDGLPYLKVLKAAGVNTTDKEIEVLYIRNVTFEDAGEYTCLAGNSIGISFHSAWLTVLPAPGREKEITASPDYLEIAIYCIGVFLIACMVVTVILCRMKNTTKKPDFSSQPAVHKLTKRIPLRRQVTVSAESSSSMNSNTPLVRITTRLSSTADTPMLAGVSEYELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPGMEYSYDINRVPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNEEYLDLSQPLEQYSPSYPDTRSSCSSGDDSVFSPDPMPYEPCLPQYPHINGSVKT,7.0
+Cc1nc2cc(ccc2n1-c1ccc(s1)C(=O)NC1CC1)C(F)(F)F,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,7.3872161432802645
+Clc1ccccc1C1=C(N2CCc3ccccc23)C(=O)NC1=O,MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS,6.4723700991286615
+Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(Cl)ncc(Cl)c21,NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE,9.0
+CCCCN1C[C@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1)c1ccc(OC)cc1,MERAGPGSARPQQQWDQDSVEAWLDDHWDFTFSYFVRKGTREMVNAWFAERVHTIPVCKEGIKGHTESCSCPLQPSPRAESSVPGTPTRKISASEFDRPLRPIVIKDSEGTVSFLSDSDKKEQMPLTSPRFDNDEGDQCSRLLELVKDISSHLDVTALCHKIFLHIHGLISADRYSLFLVCEDSSNDKFLISRLFDVAEGSTLEEASNNCIRLEWNKGIVGHVAAFGEPLNIKDAYEDPRFNAEVDQITGYKTQSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAAYLAFCGIVLHNAQLYETSLLENKRNQVLLDLASLIFEEQQSLEVILKKIAATIISFMQVQKCTIFIVDEDCSDSFSSVFHMECEELEKSSDTLTRERDANRINYMYAQYVKNTMEPLNIPDVSKDKRFPWTNENMGNINQQCIRSLLCTPIKNGKKNKVIGVCQLVNKMEETTGKVKAFNRNDEQFLEAFVIFCGLGIQNTQMYEAVERAMAKQMVTLEVLSYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCKWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQKRLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIMKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPADLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKTLINGESSQTKRN,5.0
+CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)C[C@H]1C,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,7.920818753952375
+Cn1c2c(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)c4ccccc34)ccnc2[nH]c1=O,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,7.619788758288394
+Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCCCCC1,MVVLRSSLELHNHSAASATGSLDLSSDFLSLEHIGRRRLRSAGAAQKKPAATTAKAGDGSSVKEVETYHRTRALRSLRKDAQNSSDSSFEKNVEITEQLANGRHFTRQLARQQADKKKEEHREDKVIPVTRSLRARNIVQSTEHLHEDNGDVEVRRSCRIRSRYSGVNQSMLFDKLITNTAEAVLQKMDDMKKMRRQRMRELEDLGVFNETEESNLNMYTRGKQKDIQRTDEETTDNQEGSVESSEEGEDQEHEDDGEDEDDEDDDDDDDDDDDDDDEDDEDEEDGEEENQKRYYLRQRKATVYYQAPLEKPRHQRKPNIFYSGPASPARPRYRLSSAGPRSPYCKRMNRRRHAIHSSDSTSSSSSEDEQHFERRRKRSRNRAINRCLPLNFRKDELKGIYKDRMKIGASLADVDPMQLDSSVRFDSVGGLSNHIAALKEMVVFPLLYPEVFEKFKIQPPRGCLFYGPPGTGKTLVARALANECSQGDKRVAFFMRKGADCLSKWVGESERQLRLLFDQAYQMRPSIIFFDEIDGLAPVRSSRQDQIHSSIVSTLLALMDGLDSRGEIVVIGATNRLDSIDPALRRPGRFDREFLFSLPDKEARKEILKIHTRDWNPKPLDTFLEELAENCVGYCGADIKSICAEAALCALRRRYPQIYTTSEKLQLDLSSINISAKDFEVAMQKMIPASQRAVTSPGQALSTVVKPLLQNTVDKILEALQRVFPHAEFRTNKTLDSDISCPLLESDLAYSDDDVPSVYENGLSQKSSHKAKDNFNFLHLNRNACYQPMSFRPRILIVGEPGFGQGSHLAPAVIHALEKFTVYTLDIPVLFGVSTTSPEETCAQVIREAKRTAPSIVYVPHIHVWWEIVGPTLKATFTTLLQNIPSFAPVLLLATSDKPHSALPEEVQELFIRDYGEIFNVQLPDKEERTKFFEDLILKQAAKPPISKKKAVLQALEVLPVAPPPEPRSLTAEEVKRLEEQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESRKKRGCSSSKYAPSYYHVMPKQNSTLVGDKRSDPEQNEKLKTPSTPVACSTPAQLKRKIRKKSNWYLGTIKKRRKISQAKDDSQNAIDHKIESDTEETQDTSVDHNETGNTGESSVEENEKQQNASESKLELRNNSNTCNIENELEDSRKTTACTELRDKIACNGDASSSQIIHISDENEGKEMCVLRMTRARRSQVEQQQLITVEKALAILSQPTPSLVVDHERLKNLLKTVVKKSQNYNIFQLENLYAVISQCIYRHRKDHDKTSLIQKMEQEVENFSCSR,4.900008766455316
+O=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1,MAPPGMRLRSGRSTGAPLTRGSCRKRNRSPERCDLGDDLHLQPRRKHVADSVDGRECGPHTLPIPGSPTVFTSGLPAFVSSPTLPVAPIPSPAPATPLPPPALLPPVTTSSSPIPPSHPVSPGTTDTHSPSPALPPTQSPESSQRPPLSSPTGRPDSSTPMRPPPSQQTTPPHSPTTPPPEPPSKSSPDSLAPSTLRSLRKRRLSSPQGPSTLNPICQSPPVSPPRCDFANRSVYPPWATESPIYVGSSSDGDTPPRQPPTSPISIGSSSPSEGSWGDDTAMLVLLAEIAEEASKNEKECSENNQAGEDNGDNEISKESQVDKDDNDNKDDEEEQETDEEDEEDDEEDDEEDDEEDDEEDDEEDDEEDDEEEDEEEDEEEDEEEDEEEEEDEEDDDDEDNEDEEDDEEEDKKEDEEDGGDGNKTLSIQSSQQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQREPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQEPQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQQQDEQEQQDEQQQDEQQQQDEQEQQEEQEQQEEQQQDEQQQDEQQQDEQQQDEQEQQDEQQQDEQQQQDEQEQQEEQEQQEEQEQQEEQEQQEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQELEEQEQEQELEEVEEQEQEQEEQELEEVEEQEQEQEEQEEQELEEVEEQEEQELEEVEEQEEQELEEVEEQEQQGVEQQEQETVEEPIILHGSSSEDEMEVDYPVVSTHEQIASSPPGDNTPDDDPQPGPSREYRYVLRTSPPHRPGVRMRRVPVTHPKKPHPRYQQPPVPYRQIDDCPAKARPQHIFYRRFLGKDGRRDPKCQWKFAVIFWGNDPYGLKKLSQAFQFGGVKAGPVSCLPHPGPDQSPITYCVYVYCQNKDTSKKVQMARLAWEASHPLAGNLQSSIVKFKKPLPLTQPGENQGPGDSPQEMT,4.1249387366083
+Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1,MAPLGYLLVLCSLKQALGSYPIWWSLAVGPQYSSLSTQPILCASIPGLVPKQLRFCRNYVEIMPSVAEGVKAGIQECQHQFRGRRWNCTTVSNSLAIFGPVLDKATRESAFVHAIASAGVAFAVTRSCAEGSAAICGCSSRLQGSPGEGWKWGGCSEDIEFGGMVSREFADARENRPDARSAMNRHNNEAGRQAIASHMHLKCKCHGLSGSCEVKTCWWSQPDFRTIGDFLKDKYDSASEMVVEKHRESRGWVETLRPRYTYFKVPTERDLVYYEASPNFCEPNPETGSFGTRDRTCNVSSHGIDGCDLLCCGRGHNARTERRREKCHCVFHWCCYVSCQECTRVYDVHTCK,4.494850021680094
+CC(C)Nc1nc2ccc(Cl)cc2n2c(nnc12)C(F)(F)F,MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED,7.619788758288394
+O=C1Nc2ccccc2[C@]11CC1c1ccc2c(\C=C\c3ccc(cc3)N3CCNCC3)n[nH]c2c1,MATCIGEKIEDFKVGNLLGKGSFAGVYRAESIHTGLEVAIKMIDKKAMYKAGMVQRVQNEVKIHCQLKHPSILELYNYFEDSNYVYLVLEMCHNGEMNRYLKNRVKPFSENEARHFMHQIITGMLYLHSHGILHRDLTLSNLLLTRNMNIKIADFGLATQLKMPHEKHYTLCGTPNYISPEIATRSAHGLESDVWSLGCMFYTLLIGRPPFDTDTVKNTLNKVVLADYEMPSFLSIEAKDLIHQLLRRNPADRLSLSSVLDHPFMSRNSSTKSKDLGTVEDSIDSGHATISTAITASSSTSISGSLFDKRRLLIGQPLPNKMTVFPKNKSSTDFSSSGDGNSFYTQWGNQETSNSGRGRVIQDAEERPHSRYLRRAYSSDRSGTSNSQSQA,7.0
+COc1ccc(cc1)S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO,MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTTEDYDRDKKYGFCPETAMSTVGGNSEGAPCVFPFTFLGNKYESCTSAGRSDGKMWCATTANYDDDRKWGFCPDQGYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRLSQDDIKGIQELYGASPDIDLGTGPTPTLGPVTPEICKQDIVFDGIAQIRGEIFFFKDRFIWRTVTPRDKPMGPLLVATFWPELPEKIDAVYEAPQEEKAVFFAGNEYWIYSASTLERGYPKPLTSLGLPPDVQRVDAAFNWSKNKKTYIFAGDKFWRYNEVKKKMDPGFPKLIADAWNAIPDNLDAVVDLQGGGHSYFFKGAYYLKLENQSLKSVKFGSIKSDWLGC,8.568636235841012
+C[C@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1,MTPLCPRPALCYHFLTSLLRSAMQNARGARQRAEAAVLSGPGPPLGRAAQHGIPRPLSSAGRLSQGCRGASTVGAAGWKGELPKAGGSPAPGPETPAISPSKRARPAEVGGMQLRFARLSEHATAPTRGSARAAGYDLYSAYDYTIPPMEKAVVKTDIQIALPSGCYGRVAPRSGLAAKHFIDVGAGVIDEDYRGNVGVVLFNFGKEKFEVKKGDRIAQLICERIFYPEIEEVQALDDTERGSGGFGSTGKN,6.060480747381382
+Clc1ccc(cc1)S(=O)(=O)N1C(=O)NC(=O)C11CCCc2ccccc12,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,5.413412695328245
+Cn1nc(cc1C(=O)N[C@H](CCC(=O)NC1CCCC1)C(O)=O)-c1ccccc1,MADEEKLPPGWEKRMSRSSGRVYYFNHITNASQWERPSGNSSSGGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE,4.0
+OC[C@@H](O)CCNC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21,MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP,8.522878745280337
+COc1cc(ccc1-c1nnc(n1C)C1(CCC1)c1ccc(Cl)cc1)-c1cccnc1,MERWPWPSGGAWLLVAARALLQLLRSDLRLGRPLLAALALLAALDWLCQRLLPPPAALVVLAGAGWIALSRLARPPRLPVATRAVLITGCDTGFGKETAKKLDAMGFTVLATVLDLNSPGALELRDLCSPRLKLLQMDLTKAEDISRVLEITKAHTASTGLWGLVNNAGLNIVVADVELSPVATFRKCMEVNFFGALELTKGLLPLLRHSRGRIVTVGSPAGDMPYPCLAAYGTSKAAIALLMDTFGCELLPWGIKVSIIKPGCFKTDAVTNVNLWEKRKQLLLANIPRELLQAYGEDYIEHVHGQFLNSLRMALPDLSPVVDAIIDALLAAQPRSRYYPGRGLGLMYFIHHYLPEGLRRCFLQNFFINHLLPRALRPGQHGPAPA,5.3979400086720375
+Oc1ccc(-c2nc3ccc(O)cc3o2)c(O)c1,MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPSNVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVNRETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLHCAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ,8.522878745280337
+O[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1,MANFLLPRGTSSFRRFTRESLAAIEKRMAEKQARGSTTLQESREGLPEEEAPRPQLDLQASKKLPDLYGNPPQELIGEPLEDLDPFYSTQKTFIVLNKGKTIFRFSATNALYVLSPFHPIRRAAVKILVHSLFNMLIMCTILTNCVFMAQHDPPPWTKYVEYTFTAIYTFESLVKILARGFCLHAFTFLRDPWNWLDFSVIIMAYTTEFVDLGNVSALRTFRVLRALKTISVISGLKTIVGALIQSVKKLADVMVLTVFCLSVFALIGLQLFMGNLRHKCVRNFTALNGTNGSVEADGLVWESLDLYLSDPENYLLKNGTSDVLLCGNSSDAGTCPEGYRCLKAGENPDHGYTSFDSFAWAFLALFRLMTQDCWERLYQQTLRSAGKIYMIFFMLVIFLGSFYLVNLILAVVAMAYEEQNQATIAETEEKEKRFQEAMEMLKKEHEALTIRGVDTVSRSSLEMSPLAPVNSHERRSKRRKRMSSGTEECGEDRLPKSDSEDGPRAMNHLSLTRGLSRTSMKPRSSRGSIFTFRRRDLGSEADFADDENSTAGESESHHTSLLVPWPLRRTSAQGQPSPGTSAPGHALHGKKNSTVDCNGVVSLLGAGDPEATSPGSHLLRPVMLEHPPDTTTPSEEPGGPQMLTSQAPCVDGFEEPGARQRALSAVSVLTSALEELEESRHKCPPCWNRLAQRYLIWECCPLWMSIKQGVKLVVMDPFTDLTITMCIVLNTLFMALEHYNMTSEFEEMLQVGNLVFTGIFTAEMTFKIIALDPYYYFQQGWNIFDSIIVILSLMELGLSRMSNLSVLRSFRLLRVFKLAKSWPTLNTLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKNYSELRDSDSGLLPRWHMMDFFHAFLIIFRILCGEWIETMWDCMEVSGQSLCLLVFLLVMVIGNLVVLNLFLALLLSSFSADNLTAPDEDREMNNLQLALARIQRGLRFVKRTTWDFCCGLLRQRPQKPAALAAQGQLPSCIATPYSPPPPETEKVPPTRKETRFEEGEQPGQGTPGDPEPVCVPIAVAESDTDDQEEDEENSLGTEEESSKQQESQPVSGGPEAPPDSRTWSQVSATASSEAEASASQADWRQQWKAEPQAPGCGETPEDSCSEGSTADMTNTAELLEQIPDLGQDVKDPEDCFTEGCVRRCPCCAVDTTQAPGKVWWRLRKTCYHIVEHSWFETFIIFMILLSSGALAFEDIYLEERKTIKVLLEYADKMFTYVFVLEMLLKWVAYGFKKYFTNAWCWLDFLIVDVSLVSLVANTLGFAEMGPIKSLRTLRALRPLRALSRFEGMRVVVNALVGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFGRCINQTEGDLPLNYTIVNNKSQCESLNLTGELYWTKVKVNFDNVGAGYLALLQVATFKGWMDIMYAAVDSRGYEEQPQWEYNLYMYIYFVIFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPLNKYQGFIFDIVTKQAFDVTIMFLICLNMVTMMVETDDQSPEKINILAKINLLFVAIFTGECIVKLAALRHYYFTNSWNIFDFVVVILSIVGTVLSDIIQKYFFSPTLFRVIRLARIGRILRLIRGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYSIFGMANFAYVKWEAGIDDMFNFQTFANSMLCLFQITTSAGWDGLLSPILNTGPPYCDPTLPNSNGSRGDCGSPAVGILFFTTYIIISFLIVVNMYIAIILENFSVATEESTEPLSEDDFDMFYEIWEKFDPEATQFIEYSVLSDFADALSEPLRIAKPNQISLINMDLPMVSGDRIHCMDILFAFTKRVLGESGEMDALKIQMEEKFMAANPSKISYEPITTTLRRKHEEVSAMVIQRAFRRHLLQRSLKHASFLFRQQAGSGLSEEDAPEREGLIAYVMSENFSRPLGPPSSSSISSTSFPPSYDSVTRATSDNLQVRGSDYSHSEDLADFPPSPDRDRESIV,6.42021640338319
+CCNC(=O)c1ccc(nc1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1,MQPEEGTGWLLELLSEVQLQQYFLRLRDDLNVTRLSHFEYVKNEDLEKIGMGRPGQRRLWEAVKRRKALCKRKSWMSKVFSGKRLEAEFPPHHSQSTFRKTSPAPGGPAGEGPLQSLTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPDVLSQPEAMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQPTDMRALQDFEEPDKLHIQMNDVITVIEGRAENYWWRGQNTRTLCVGPFPRNVVTSVAGLSAQDISQPLQNSFIHTGHGDSDPRHCWGFPDRIDELYLGNPMDPPDLLSVELSTSRPPQHLGGVKKPTYDPVSEDQDPLSSDFKRLGLRKPGLPRGLWLAKPSARVPGTKASRGSGAEVTLIDFGEEPVVPALRPCAPSLAQLAMDACSLLDETPPQSPTRALPRPLHPTPVVDWDARPLPPPPAYDDVAQDEDDFEICSINSTLVGAGVPAGPSQGQTNYAFVPEQARPPPPLEDNLFLPPQGGGKPPSSAQTAEIFQALQQECMRQLQAPAGSPAPSPSPGGDDKPQVPPRVPIPPRPTRPHVQLSPAPPGEEETSQWPGPASPPRVPPREPLSPQGSRTPSPLVPPGSSPLPPRLSSSPGKTMPTTQSFASDPKYATPQVIQAPGPRAGPCILPIVRDGKKVSSTHYYLLPERPSYLERYQRFLREAQSPEEPTPLPVPLLLPPPSTPAPAAPTATVRPMPQAALDPKANFSTNNSNPGARPPPPRATARLPQRGCPGDGPEAGRPADKIQMAMVHGVTTEECQAALQCHGWSVQRAAQYLKVEQLFGLGLRPRGECHKVLEMFDWNLEQAGCHLLGSWGPAHHKR,8.756961951313706
+OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(nn2)-c2ccco2)c1,MEEHTEAGSAPEMGAQKALIDNPADILVIAAYFLLVIGVGLWSMCRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFAPVYLTAGVITMPQYLRKRFGGRRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILGGACILMGYAFHEVGGYSGLFDKYLGAATSLTVSEDPAVGNISSFCYRPRPDSYHLLRHPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKSLTHIKAGCILCGYLKLTPMFLMVMPGMISRILYPDEVACVVPEVCRRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDRELLLVGRLWVVFIVVVSVAWLPVVQAAQGGQLFDYIQAVSSYLAPPVSAVFVLALFVPRVNEQGAFWGLIGGLLMGLARLIPEFSFGSGSCVQPSACPAFLCGVHYLYFAIVLFFCSGLLTLTVSLCTAPIPRKHLHRLVFSLRHSKEEREDLDADEQQGSSLPVQNGCPESAMEMNEPQAPAPSLFRQCLLWFCGMSRGGVGSPPPLTQEEAAAAARRLEDISEDPSWARVVNLNALLMMAVAVFLWGFYA,7.191789027075778
+CCCC[C@H](NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O,MAVQGSQRRLLGSLNSTPTAIPQLGLAANQTGARCLEVSISDGLFLSLGLVSLVENALVVATIAKNRNLHSPMYCFICCLALSDLLVSGSNVLETAVILLLEAGALVARAAVLQQLDNVIDVITCSSMLSSLCFLGAIAVDRYISIFYALRYHSIVTLPRARRAVAAIWVASVVFSTLFIAYYDHVAVLLCLVVFFLAMLVLMAVLYVHMLARACQHAQGIARLHKRQRPVHQGFGLKGAVTLTILLGIFFLCWGPFFLHLTLIVLCPEHPTCGCIFKNFNLFLALIICNAIIDPLIYAFHSQELRRTLKEVLTCSW,8.0
+COCCN1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)C(=O)Nc1ccc(Cl)cc1,MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEETCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERRKRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK,7.356547323513812
+O\N=C(/Cc1ccc2OCOc2c1)C(=O)NCCSSCCNC(=O)C(\Cc1ccc2OCOc2c1)=N\O,MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV,6.886056647693163
+CCc1nc2c(ccnc2n1Cc1cccc(Cl)c1)N1CCNCC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,5.214670164989233
+Cn1ccnc1C1CCCCN1Cc1nc(no1)-c1ccc2OCOc2c1,MSGLGENLDPLASDSRKRKLPCDTPGQGLTCSGEKRRREQESKYIEELAELISANLSDIDNFNVKPDKCAILKETVRQIRQIKEQGKTISNDDDVQKADVSSTGQGVIDKDSLGPLLLQALDGFLFVVNRDGNIVFVSENVTQYLQYKQEDLVNTSVYNILHEEDRKDFLKNLPKSTVNGVSWTNETQRQKSHTFNCRMLMKTPHDILEDINASPEMRQRYETMQCFALSQPRAMMEEGEDLQSCMICVARRITTGERTFPSNPESFITRHDLSGKVVNIDTNSLRSSMRPGFEDIIRRCIQRFFSLNDGQSWSQKRHYQEAYLNGHAETPVYRFSLADGTIVTAQTKSKLFRNPVTNDRHGFVSTHFLQREQNGYRPNPNPVGQGIRPPMAGCNSSVGGMSMSPNQGLQMPSSRAYGLADPSTTGQMSGARYGGSSNIASLTPGPGMQSPSSYQNNNYGLNMSSPPHGSPGLAPNQQNIMISPRNRGSPKIASHQFSPVAGVHSPMASSGNTGNHSFSSSSLSALQAISEGVGTSLLSTLSSPGPKLDNSPNMNITQPSKVSNQDSKSPLGFYCDQNPVESSMCQSNSRDHLSDKESKESSVEGAENQRGPLESKGHKKLLQLLTCSSDDRGHSSLTNSPLDSSCKESSVSVTSPSGVSSSTSGGVSSTSNMHGSLLQEKHRILHKLLQNGNSPAEVAKITAEATGKDTSSITSCGDGNVVKQEQLSPKKKENNALLRYLLDRDDPSDALSKELQPQVEGVDNKMSQCTSSTIPSSSQEKDPKIKTETSEEGSGDLDNLDAILGDLTSSDFYNNSISSNGSHLGTKQQVFQGTNSLGLKSSQSVQSIRPPYNRAVSLDSPVSVGSSPPVKNISAFPMLPKQPMLGGNPRMMDSQENYGSSMGGPNRNVTVTQTPSSGDWGLPNSKAGRMEPMNSNSMGRPGGDYNTSLPRPALGGSIPTLPLRSNSIPGARPVLQQQQQMLQMRPGEIPMGMGANPYGQAAASNQLGSWPDGMLSMEQVSHGTQNRPLLRNSLDDLVGPPSNLEGQSDERALLDQLHTLLSNTDATGLEEIDRALGIPELVNQGQALEPKQDAFQGQEAAVMMDQKAGLYGQTYPAQGPPMQGGFHLQGQSPSFNSMMNQMNQQGNFPLQGMHPRANIMRPRTNTPKQLRMQLQQRLQGQQFLNQSRQALELKMENPTAGGAAVMRPMMQPQVSSQQGFLNAQMVAQRSRELLSHHFRQQRVAMMMQQQQQQQQQQQQQQQQQQQQQQQQQQQQQTQAFSPPPNVTASPSMDGLLAGPTMPQAPPQQFPYQPNYGMGQQPDPAFGRVSSPPNAMMSSRMGPSQNPMMQHPQAASIYQSSEMKGWPSGNLARNSSFSQQQFAHQGNPAVYSMVHMNGSSGHMGQMNMNPMPMSGMPMGPDQKYC,4.100343619694364
+FC1CCN(CC1)c1nccc2c(c(nn12)-c1ccc(F)cc1)-c1ccc2NC(=O)Cc2c1,MQHIFAFFCTGFLGAVVGANFPNNIQIGGLFPNQQSQEHAAFRFALSQLTEPPKLLPQIDIVNISDSFEMTYRFCSQFSKGVYAIFGFYERRTVNMLTSFCGALHVCFITPSFPVDTSNQFVLQLRPELQDALISIIDHYKWQKFVYIYDADRGLSVLQKVLDTAAEKNWQVTAVNILTTTEEGYRMLFQDLEKKKERLVVVDCESERLNAILGQIIKLEKNGIGYHYILANLGFMDIDLNKFKESGANVTGFQLVNYTDTIPAKIMQQWKNSDARDHTRVDWKRPKYTSALTYDGVKVMAEAFQSLRRQRIDISRRGNAGDCLANPAVPWGQGIDIQRALQQVRFEGLTGNVQFNEKGRRTNYTLHVIEMKHDGIRKIGYWNEDDKFVPAATDAQAGGDNSSVQNRTYIVTTILEDPYVMLKKNANQFEGNDRYEGYCVELAAEIAKHVGYSYRLEIVSDGKYGARDPDTKAWNGMVGELVYGRADVAVAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLDPLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHSEEFEEGRDQTTSDQSNEFGIFNSLWFSLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDLAKQTEIAYGTLEAGSTKEFFRRSKIAVFEKMWTYMKSAEPSVFVRTTEEGMIRVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSALRNPVNLAVLKLNEQGLLDKLKNKWWYDKGECGSGGGDSKDKTSALSLSNVAGVFYILIGGLGLAMLVALIEFCYKSRSESKRMKGFCLIPQQSINEAIRTSTLPRNSGAGASSGGSGENGRVVSHDFPKSMQSIPCMSHSSGMPLGATGL,8.301029995663981
+Brc1ccc(cc1)C(=O)CSc1nnc(CCNC(=O)c2cccs2)n1CC=C,MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL,8.26121944151563
+CCCCN(C)c1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1,MGPAPLPLLLGLFLPALWRRAITEAREEAKPYPLFPGPFPGSLQTDHTPLLSLPHASGYQPALMFSPTQPGRPHTGNVAIPQVTSVESKPLPPLAFKHTVGHIILSEHKGVKFNCSISVPNIYQDTTISWWKDGKELLGAHHAITQFYPDDEVTAIIASFSITSVQRSDNGSYICKMKINNEEIVSDPIYIEVQGLPHFTKQPESMNVTRNTAFNLTCQAVGPPEPVNIFWVQNSSRVNEQPEKSPSVLTVPGLTEMAVFSCEAHNDKGLTVSKGVQINIKAIPSPPTEVSIRNSTAHSILISWVPGFDGYSPFRNCSIQVKEADPLSNGSVMIFNTSALPHLYQIKQLQALANYSIGVSCMNEIGWSAVSPWILASTTEGAPSVAPLNVTVFLNESSDNVDIRWMKPPTKQQDGELVGYRISHVWQSAGISKELLEEVGQNGSRARISVQVHNATCTVRIAAVTRGGVGPFSDPVKIFIPAHGWVDYAPSSTPAPGNADPVLIIFGCFCGFILIGLILYISLAIRKRVQETKFGNAFTEEDSELVVNYIAKKSFCRRAIELTLHSLGVSEELQNKLEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSKKIYSGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPDVRNQADVIYVNTQLLESSEGLAQGSTLAPLDLNIDPDSIIASCTPRAAISVVTAEVHDSKPHEGRYILNGGSEEWEDLTSAPSAAVTAEKNSVLPGERLVRNGVSWSHSSMLPLGSSLPDELLFADDSSEGSEVLM,6.400116927926312
+CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1c(C)cccc1C,MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFSSPDGTTDDPLGGHTVWQVVFIAFLTGILALVTIIGNILVIVSFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLAIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAETENFVHPTGSSRSCSSYELQQQSMKRSNRRKYGRCHFWFTTKSWKPSSEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSTILNSTKLPSSDNLQVPEEELGMVDLERKADKLQAQKSVDDGGSFPKSFSKLPIQLESAVDTAKTSDVNSSVGKSTATLPLSFKEATLAKRFALKTRSQITKRKRMSLVKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTFWNLGYWLCYINSTVNPVCYALCNKTFRTTFKMLLLCQCDKKKRRKQQYQQRQSVIFHKRAPEQAL,8.602059991327963
+CCc1ccc(cc1-c1cnc(NC(=O)c2cncc(F)c2C)cn1)-c1nnn(C)n1,MYRMQLLSCIALSLALVTNSAPTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFCQSIISTLT,7.585026652029182
+CC(C)c1[nH]nc2c(NCc3cccc(O)c3)ncnc12,MALLRRPTVSSDLENIDTGVNSKVKSHVTIRRTVLEEIGNRVTTRAAQVAKKAQNTKVPVQPTKTTNVNKQLKPTASVKPVQMEKLAPKGPSPTPEDVSMKEENLCQAFSDALLCKIEDIDNEDWENPQLCSDYVKDIYQYLRQLEVLQSINPHFLDGRDINGRMRAILVDWLVQVHSKFRLLQETLYMCVGIMDRFLQVQPVSRKKLQLVGITALLLASKYEEMFSPNIEDFVYITDNAYTSSQIREMETLILKELKFELGRPLPLHFLRRASKAGEVDVEQHTLAKYLMELTLIDYDMVHYHPSKVAAAASCLSQKVLGQGKWNLKQQYYTGYTENEVLEVMQHMAKNVVKVNENLTKFIAIKNKYASSKLLKISMIPQLNSKAVKDLASPLIGRS,8.769551078621726
+Cc1cnc2c(cc(Cc3cc(ccn3)C(=O)NCc3cc4cc[nH]c4cc3F)cc2c1)C(N)=O,MDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEEPELPPAIPRRIRSTHRSSSLGIPDADCCRRHMEFRKLRGMETRPPANTARLQPPRDLRSSSPRKQLSESSDDDYDDVDIPTPAEDTPPPLPPKPKFRSPSDEGPGSMGDDGQLSPGVLVRCASGPPPNSPRPGPPPSTSSPHLTAHSEPSLWNPPSRELDKPPLLPPKKEKMKRKGCALLVKLFNGCPLRIHSTAAWTHPSTKDQHLLLGAEEGIFILNRNDQEATLEMLFPSRTTWVYSINNVLMSLSGKTPHLYSHSILGLLERKETRAGNPIAHISPHRLLARKNMVSTKIQDTKGCRACCVAEGASSGGPFLCGALETSVVLLQWYQPMNKFLLVRQVLFPLPTPLSVFALLTGPGSELPAVCIGVSPGRPGKSVLFHTVRFGALSCWLGEMSTEHRGPVQVTQVEEDMVMVLMDGSVKLVTPEGSPVRGLRTPEIPMTEAVEAVAMVGGQLQAFWKHGVQVWALGSDQLLQELRDPTLTFRLLGSPRLECSGTISPHCNLLLPGSSNSPASASRVAGITGL,7.0
+CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O,MVLEVSDHQVLNDAEVAALLENFSSSYDYGENESDSCCTSPPCPQDFSLNFDRAFLPALYSLLFLLGLLGNGAVAAVLLSRRTALSSTDTFLLHLAVADTLLVLTLPLWAVDAAVQWVFGSGLCKVAGALFNINFYAGALLLACISFDRYLNIVHATQLYRRGPPARVTLTCLAVWGLCLLFALPDFIFLSAHHDERLNATHCQYNFPQVGRTALRVLQLVAGFLLPLLVMAYCYAHILAVLLVSRGQRRLRAMRLVVVVVVAFALCWTPYHLVVLVDILMDLGALARNCGRESRVDVAKSVTSGLGYMHCCLNPLLYAFVGVKFRERMWMLLLRLGCPNQRGLQRQPSSSRRDSSWSETSEASYSGL,5.481486060122112
+COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)C)c3)c2cc1OC,MEHIQGAWKTISNGFGFKDAVFDGSSCISPTIVQQFGYQRRASDDGKLTDPSKTSNTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLHEHKGKKARLDWNTDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEHCSTKVPTMCVDWSNIRQLLLFPNSTIGDSGVPALPSLTMRRMRESVSRMPVSSQHRYSTPHAFTFNTSSPSSEGSLSQRQRSTSTPNVHMVSTTLPVDSRMIEDAIRSHSESASPSALSSSPNNLSPTGWSQPKTPVPAQRERAPVSGTQEKNKIRPRGQRDSSYYWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAFRNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKFQMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLATVKSRWSGSQQVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGELPYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEERPLFPQILSSIELLQHSLPKINRSASEPSLHRAAHTEDINACTLTTSPRLPVF,6.6020599913279625
+CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O,MADEAALALQPGGSPSAAGADREAASSPAGEPLRKRPRRDGPGLERSPGEPGGAAPEREVPAAARGCPGAAAAALWREAEAEAAAAGGEQEAQATAAAGEGDNGPGLQGPSREPPLADNLYDEDDDDEGEEEEEAAAAAIGYRDNLLFGDEIITNGFHSCESDEEDRASHASSSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLCCNPVKLSEITEKPPRTQKELAYLSELPPTPLHVSEDSSSPERTSPPDSSVIVTLLDQAAKSNDDLDVSESKGCMEEKPQEVQTSRNVESIAEQMENPDLKNVGSSTGEKNERTSVAGTVRKCWPNRVAKEQISRRLDGNQYLFLPPNRYIFHGAEVYSDSEDDVLSSSSCGSNSDSGTCQSPSLEEPMEDESEIEEFYNGLEDEPDVPERAGGAGFGTDGDDQEAINEAISVKQEVTDMNYPSNKS,6.782516055786093
+C(CCc1nc2ccccc2s1)CN1Cc2ccccc2C1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.00436480540245
+CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCP(O)(O)=O)P(O)(O)=O,MNSPNESDGMSGREPSLEILPRTSLHSIPVTVEVKPVLPRAMPSSMGGGGGGSPSPVELRGALVGSVDPTLREQQLQQELLALKQQQQLQKQLLFAEFQKQHDHLTRQHEVQLQKHLKQQQEMLAAKQQQEMLAAKRQQELEQQRQREQQRQEELEKQRLEQQLLILRNKEKSKESAIASTEVKLRLQEFLLSKSKEPTPGGLNHSLPQHPKCWGAHHASLDQSSPPQSGPPGTPPSYKLPLPGPYDSRDDFPLRKTASEPNLKVRSRLKQKVAERRSSPLLRRKDGTVISTFKKRAVEITGAGPGASSVCNSAPGSGPSSPNSSHSTIAENGFTGSVPNIPTEMLPQHRALPLDSSPNQFSLYTSPSLPNISLGLQATVTVTNSHLTASPKLSTQQEAERQALQSLRQGGTLTGKFMSTSSIPGCLLGVALEGDGSPHGHASLLQHVLLLEQARQQSTLIAVPLHGQSPLVTGERVATSMRTVGKLPRHRPLSRTQSSPLPQSPQALQQLVMQQQHQQFLEKQKQQQLQLGKILTKTGELPRQPTTHPEETEEELTEQQEVLLGEGALTMPREGSTESESTQEDLEEEDEEDDGEEEEDCIQVKDEEGESGAEEGPDLEEPGAGYKKLFSDAQPLQPLQVYQAPLSLATVPHQALGRTQSSPAAPGGMKSPPDQPVKHLFTTGVVYDTFMLKHQCMCGNTHVHPEHAGRIQSIWSRLQETGLLSKCERIRGRKATLDEIQTVHSEYHTLLYGTSPLNRQKLDSKKLLGPISQKMYAVLPCGGIGVDSDTVWNEMHSSSAVRMAVGCLLELAFKVAAGELKNGFAIIRPPGHHAEESTAMGFCFFNSVAITAKLLQQKLNVGKVLIVDWDIHHGNGTQQAFYNDPSVLYISLHRYDNGNFFPGSGAPEEVGGGPGVGYNVNVAWTGGVDPPIGDVEYLTAFRTVVMPIAHEFSPDVVLVSAGFDAVEGHLSPLGGYSVTARCFGHLTRQLMTLAGGRVVLALEGGHDLTAICDASEACVSALLSVELQPLDEAVLQQKPNINAVATLEKVIEIQSKHWSCVQKFAAGLGRSLREAQAGETEEAETVSAMALLSVGAEQAQAAAAREHSPRPAEEPMEQEPAL,5.896196279044043
+COc1ccc(cc1)-n1nc2CCCC(=O)c2c1-c1ccc(Cl)c(Cl)c1,MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEPKLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL,3.8239087409443187
+COc1cc(ccc1CN1CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)N1CCOCC1,MVLSEVWTALSGLSGVCLACSLLSAAVVLRWTRSQTARGAVTRARQKQRAGLETMDKAVQRFRLQNPDLDSEALLALPLLQLVQKLQSGELSPEAVLFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHASTLGLSLNEGVTSESDCVVVQVLKLQGAVPFVHTNVPQSMLSYDCSNPLFGQTMNPWKPSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKSCVYGQTAVQLSVGPMARDVDSLALCMKALLCEDLFRLDSTIPPLPFREEIYRSSRPLRVGYYETDNYTMPTPAMRRAVMETKQSLEAAGHTLVPFLPNNIPYALEVLSAGGLFSDGGCSFLQNFKGDFVDPCLGDLVLVLKLPRWFKKLLSFLLKPLFPRLAAFLNSMCPRSAEKLWELQHEIEMYRQSVIAQWKAMNLDVVLTPMLGPALDLNTPGRATGAISYTVLYNCLDFPAGVVPVTTVTAEDDAQMEHYKGYFGDMWDNILKKGMKKGIGLPVAVQCVALPWQEELCLRFMREVERLMTPEKRPS,5.204119982655925
+CC(C)c1cc(ccc1C(O)=O)-c1c[nH]c2ncc(cc12)-c1ccccc1,MSSCVSSQPSSNRAAPQDELGGRGSSSSESQKPCEALRGLSSLSIHLGMESFIVVTECEPGCAVDLGLARDRPLEADGQEVPLDTSGSQARPHLSGRKLSLQERSQGGLAAGGSLDMNGRCICPSLPYSPVSSPQSSPRLPRRPTVESHHVSITGMQDCVQLNQYTLKDEIGKGSYGVVKLAYNENDNTYYAMKVLSKKKLIRQAGFPRRPPPRGTRPAPGGCIQPRGPIEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVMEVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHIKIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAMGVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITRMLDKNPESRIVVPEIKLHPWVTRHGAEPLPSEDENCTLVEVTEEEVENSVKHIPSLATVILVKTMIRKRSFGNPFEGSRREERSLSAPGNLLTKKPTRECESLSELKEARQRRQPPGHRPAPRGGGGSALVRGSPCVESCWAPAPGSPARMHPLRPEEAMEPE,8.397940008672037
+CN1CCC(CC1)NC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1N[C@@H]1COC[C@H]1O,MATGGRRGAAAAPLLVAVAALLLGAAGHLYPGEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNYIVLNKDDNEECGDICPGTAKGKTNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKCKNSRRQGCHQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPKVCHLLEGEKTIDSVTSAQELRGCTVINGSLIINIRGGNNLAAELEANLGLIEEISGYLKIRRSYALVSLSFFRKLRLIRGETLEIGNYSFYALDNQNLRQLWDWSKHNLTITQGKLFFHYNPKLCLSEIHKMEEVSGTKGRQERNDIALKTNGDQASCENELLKFSYIRTSFDKILLRWEPYWPPDFRDLLGFMLFYKEAPYQNVTEFDGQDACGSNSWTVVDIDPPLRSNDPKSQNHPGWLMRGLKPWTQYAIFVKTLVTFSDERRTYGAKSDIIYVQTDATNPSVPLDPISVSNSSSQIILKWKPPSDPNGNITHYLVFWERQAEDSELFELDYCLKGLKLPSRTWSPPFESEDSQKHNQSEYEDSAGECCSCPKTDSQILKELEESSFRKTFEDYLHNVVFVPRKTSSGTGAEDPRPSRKRRSLGDVGNVTVAVPTVAAFPNTSSTSVPTSPEEHRPFEKVVNKESLVISGLRHFTGYRIELQACNQDTPEERCSVAAYVSARTMPEAKADDIVGPVTHEIFENNVVHLMWQEPKEPNGLIVLYEVSYRRYGDEELHLCVSRKHFALERGCRLRGLSPGNYSVRIRATSLAGNGSWTEPTYFYVTDYLDVPSNIAKIIIGPLIFVFLFSVVIGSIYLFLRKRQPDGPLGPLYASSNPEYLSASDVFPCSVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENKAPESEELEMEFEDMENVPLDRSSHCQREEAGGRDGGSSLGFKRSYEEHIPYTHMNGGKKNGRILTLPRSNPS,4.522878745280337
+Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C,MANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPASRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR,6.860120913598763
+CN(C)c1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.301029995663981
+CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O,MRLLTLLGLLCGSVATPLGPKWPEPVFGRLASPGFPGEYANDQERRWTLTAPPGYRLRLYFTHFDLELSHLCEYDFVKLSSGAKVLATLCGQESTDTERAPGKDTFYSLGSSLDITFRSDYSNEKPFTGFEAFYAAEDIDECQVAPGEAPTCDHHCHNHLGGFYCSCRAGYVLHRNKRTCSALCSGQVFTQRSGELSSPEYPRPYPKLSSCTYSISLEEGFSVILDFVESFDVETHPETLCPYDFLKIQTDREEHGPFCGKTLPHRIETKSNTVTITFVTDESGDHTGWKIHYTSTAQPCPYPMAPPNGHVSPVQAKYILKDSFSIFCETGYELLQGHLPLKSFTAVCQKDGSWDRPMPACSIVDCGPPDDLPSGRVEYITGPGVTTYKAVIQYSCEETFYTMKVNDGKYVCEADGFWTSSKGEKSLPVCEPVCGLSARTTGGRIYGGQKAKPGDFPWQVLILGGTTAAGALLYDNWVLTAAHAVYEQKHDASALDIRMGTLKRLSPHYTQAWSEAVFIHEGYTHDAGFDNDIALIKLNNKVVINSNITPICLPRKEAESFMRTDDIGTASGWGLTQRGFLARNLMYVDIPIVDHQKCTAAYEKPPYPRGSVTANMLCAGLESGGKDSCRGDSGGALVFLDSETERWFVGGIVSWGSMNCGEAGQYGVYTKVINYIPWIENIISDF,5.987162775294828
+CN1CC(C)(COc2ccc(cc2)C(N)=N)Oc2ccc(cc12)N(Cc1cccc(F)c1)C(=O)C(O)=O,MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET,4.0
+CC(C)Oc1ccc(cc1)[C@H](C)Nc1ncc(F)c(n1)N1[C@H](COC1=O)C(C)C,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.72584215073632
+CN(C)C1CCc2ccc(O)cc2C1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,8.853871964321762
+CC(N1CCN(CCO)CC1)c1ccc(cc1)-c1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(cnc2N)-c2cncc(F)c2)cc1,MGPAPLPLLLGLFLPALWRRAITEAREEAKPYPLFPGPFPGSLQTDHTPLLSLPHASGYQPALMFSPTQPGRPHTGNVAIPQVTSVESKPLPPLAFKHTVGHIILSEHKGVKFNCSISVPNIYQDTTISWWKDGKELLGAHHAITQFYPDDEVTAIIASFSITSVQRSDNGSYICKMKINNEEIVSDPIYIEVQGLPHFTKQPESMNVTRNTAFNLTCQAVGPPEPVNIFWVQNSSRVNEQPEKSPSVLTVPGLTEMAVFSCEAHNDKGLTVSKGVQINIKAIPSPPTEVSIRNSTAHSILISWVPGFDGYSPFRNCSIQVKEADPLSNGSVMIFNTSALPHLYQIKQLQALANYSIGVSCMNEIGWSAVSPWILASTTEGAPSVAPLNVTVFLNESSDNVDIRWMKPPTKQQDGELVGYRISHVWQSAGISKELLEEVGQNGSRARISVQVHNATCTVRIAAVTRGGVGPFSDPVKIFIPAHGWVDYAPSSTPAPGNADPVLIIFGCFCGFILIGLILYISLAIRKRVQETKFGNAFTEEDSELVVNYIAKKSFCRRAIELTLHSLGVSEELQNKLEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSKKIYSGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPDVRNQADVIYVNTQLLESSEGLAQGSTLAPLDLNIDPDSIIASCTPRAAISVVTAEVHDSKPHEGRYILNGGSEEWEDLTSAPSAAVTAEKNSVLPGERLVRNGVSWSHSSMLPLGSSLPDELLFADDSSEGSEVLM,8.0
+CC(C)c1c([nH]c2ccc(nc12)N1C[C@@H](C)N([C@H](C)C1)C(=O)CN1CCCC1)-c1cn2ncnc2c(C)c1C,MENMFLQSSMLTCIFLLISGSCELCAEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEILDLSFNYIKGSYPQHINISRNFSKLLSLRALHLRGYVFQELREDDFQPLMQLPNLSTINLGINFIKQIDFKLFQNFSNLEIIYLSENRISPLVKDTRQSYANSSSFQRHIRKRRSTDFEFDPHSNFYHFTRPLIKPQCAAYGKALDLSLNSIFFIGPNQFENLPDIACLNLSANSNAQVLSGTEFSAIPHVKYLDLTNNRLDFDNASALTELSDLEVLDLSYNSHYFRIAGVTHHLEFIQNFTNLKVLNLSHNNIYTLTDKYNLESKSLVELVFSGNRLDILWNDDDNRYISIFKGLKNLTRLDLSLNRLKHIPNEAFLNLPASLTELHINDNMLKFFNWTLLQQFPRLELLDLRGNKLLFLTDSLSDFTSSLRTLLLSHNRISHLPSGFLSEVSSLKHLDLSSNLLKTINKSALETKTTTKLSMLELHGNPFECTCDIGDFRRWMDEHLNVKIPRLVDVICASPGDQRGKSIVSLELTTCVSDVTAVILFFFTFFITTMVMLAALAHHLFYWDVWFIYNVCLAKVKGYRSLSTSQTFYDAYISYDTKDASVTDWVINELRYHLEESRDKNVLLCLEERDWDPGLAIIDNLMQSINQSKKTVFVLTKKYAKSWNFKTAFYLALQRLMDENMDVIIFILLEPVLQHSQYLRLRQRICKSSILQWPDNPKAEGLFWQTLRNVVLTENDSRYNNMYVDSIKQY,8.161150909262744
+CC(C)C(=O)N1CCC(CC1)c1cc(-c2ccc(NC(=O)c3cc(Br)c(C)n(-c4cccnc4)c3=O)cc2)c2c(N)ncnn12,MAWRCPRMGRVPLAWCLALCGWACMAPRGTQAEESPFVGNPGNITGARGLTGTLRCQLQVQGEPPEVHWLRDGQILELADSTQTQVPLGEDEQDDWIVVSQLRITSLQLSDTGQYQCLVFLGHQTFVSQPGYVGLEGLPYFLEEPEDRTVAANTPFNLSCQAQGPPEPVDLLWLQDAVPLATAPGHGPQRSLHVPGLNKTSSFSCEAHNAKGVTTSRTATITVLPQQPRNLHLVSRQPTELEVAWTPGLSGIYPLTHCTLQAVLSDDGMGIQAGEPDPPEEPLTSQASVPPHQLRLGSLHPHTPYHIRVACTSSQGPSSWTHWLPVETPEGVPLGPPENISATRNGSQAFVHWQEPRAPLQGTLLGYRLAYQGQDTPEVLMDIGLRQEVTLELQGDGSVSNLTVCVAAYTAAGDGPWSLPVPLEAWRPGQAQPVHQLVKEPSTPAFSWPWWYVLLGAVVAAACVLILALFLVHRRKKETRYGEVFEPTVERGELVVRYRVRKSYSRRTTEATLNSLGISEELKEKLRDVMVDRHKVALGKTLGEGEFGAVMEGQLNQDDSILKVAVKTMKIAICTRSELEDFLSEAVCMKEFDHPNVMRLIGVCFQGSERESFPAPVVILPFMKHGDLHSFLLYSRLGDQPVYLPTQMLVKFMADIASGMEYLSTKRFIHRDLAARNCMLNENMSVCVADFGLSKKIYNGDYYRQGRIAKMPVKWIAIESLADRVYTSKSDVWSFGVTMWEIATRGQTPYPGVENSEIYDYLRQGNRLKQPADCLDGLYALMSRCWELNPQDRPSFTELREDLENTLKALPPAQEPDEILYVNMDEGGGYPEPPGAAGGADPPTQPDPKDSCSCLTAAEVHPAGRYVLCPSTTPSPAQPADRGSPAAPGQEDGA,8.301029995663981
+CC(C)CC(Nc1ccc2cccc(Cl)c2n1)c1ccc(cc1)C(=O)NCCC(O)=O,MKSIYFVAGLFVMLVQGSWQRSLQDTEEKSRSFSASQADPLSDPDQMNEDKRHSQGTFTSDYSKYLDSRRAQDFVQWLMNTKRNRNNIAKRHDEFERHAEGTFTSDVSSYLEGQAAKEFIAWLVKGRGRRDFPEEVAIVEELGRRHADGSFSDEMNTILDNLAARDFINWLIQTKITDRK,6.701146923590294
+Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,7.309803919971486
+Cc1ccc(c(C)c1)S(=O)(=O)N1CCN(CC(=O)NC2CCCc3ccccc23)CC1,MQGPWVLLLLGLRLQLSLGIIPVEEENPDFWNRQAAEALGAAKKLQPAQTAAKNLIIFLGDGMGVSTVTAARILKGQKKDKLGPETFLAMDRFPYVALSKTYSVDKHVPDSGATATAYLCGVKGNFQTIGLSAAARFNQCNTTRGNEVISVMNRAKKAGKSVGVVTTTRVQHASPAGAYAHTVNRNWYSDADVPASARQEGCQDIATQLISNMDIDVILGGGRKYMFPMGTPDPEYPDDYSQGGTRLDGKNLVQEWLAKHQGARYVWNRTELLQASLDPSVTHLMGLFEPGDMKYEIHRDSTLDPSLMEMTEAALLLLSRNPRGFFLFVEGGRIDHGHHESRAYRALTETIMFDDAIERAGQLTSEEDTLSLVTADHSHVFSFGGYPLRGSSIFGLAPGKARDRKAYTVLLYGNGPGYVLKDGARPDVTESESGSPEYRQQSAVPLDGETHAGEDVAVFARGPQAHLVHGVQEQTFIAHVMAFAACLEPYTACDLAPRAGTTDAAHPGPSVVPALLPLLAGTLLLLGTATAP,3.0004345117740177
+CN(c1nnn[nH]1)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,MELLKLNRSVQGTGPGPGASLCRPGAPLLNSSSVGNLSCEPPRIRGAGTRELELAIRITLYAVIFLMSVGGNMLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIVATWLLSGLLMVPYPVYTVVQPVGPRVLQCVHRWPSARVRQTWSVLLLLLLFFIPGVVMAVAYGLISRELYLGLRFDGDSDSDSQSRVRNQGGLPGAVHQNGRCRPETGAVGEDSDGCYVQLPRSRPALELTALTAPGPGSGSRPTQAKLLAKKRVVRMLLVIVVLFFLCWLPVYSANTWRAFDGPGAHRALSGAPISFIHLLSYASACVNPLVYCFMHRRFRQACLETCARCCPRPPRARPRALPDEDPPTPSIASLSRLSYTTISTLGPG,8.721246399047171
+FC(F)(F)c1ccc(CN2CCC(CC2)Oc2ccc(cc2Cl)S(=O)(=O)Nc2nccs2)cc1,MEQTVLVPPGPDSFNFFTRESLAAIERRIAEEKAKNPKPDKKDDDENGPKPNSDLEAGKNLPFIYGDIPPEMVSEPLEDLDPYYINKKTFIVLNKGKAIFRFSATSALYILTPFNPLRKIAIKILVHSLFSMLIMCTILTNCVFMTMSNPPDWTKNVEYTFTGIYTFESLIKIIARGFCLEDFTFLRDPWNWLDFTVITFAYVTEFVDLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLRNKCIQWPPTNASLEEHSIEKNITVNYNGTLINETVFEFDWKSYIQDSRYHYFLEGFLDALLCGNSSDAGQCPEGYMCVKAGRNPNYGYTSFDTFSWAFLSLFRLMTQDFWENLYQLTLRAAGKTYMIFFVLVIFLGSFYLINLILAVVAMAYEEQNQATLEEAEQKEAEFQQMIEQLKKQQEAAQQAATATASEHSREPSAAGRLSDSSSEASKLSSKSAKERRNRRKKRKQKEQSGGEEKDEDEFQKSESEDSIRRKGFRFSIEGNRLTYEKRYSSPHQSLLSIRGSLFSPRRNSRTSLFSFRGRAKDVGSENDFADDEHSTFEDNESRRDSLFVPRRHGERRNSNLSQTSRSSRMLAVFPANGKMHSTVDCNGVVSLVGGPSVPTSPVGQLLPEVIIDKPATDDNGTTTETEMRKRRSSSFHVSMDFLEDPSQRQRAMSIASILTNTVEELEESRQKCPPCWYKFSNIFLIWDCSPYWLKVKHVVNLVVMDPFVDLAITICIVLNTLFMAMEHYPMTDHFNNVLTVGNLVFTGIFTAEMFLKIIAMDPYYYFQEGWNIFDGFIVTLSLVELGLANVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKDCVCKIASDCQLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLTVFMMVMVIGNLVVLNLFLALLLSSFSADNLAATDDDNEMNNLQIAVDRMHKGVAYVKRKIYEFIQQSFIRKQKILDEIKPLDDLNNKKDSCMSNHTAEIGKDLDYLKDVNGTTSGIGTGSSVEKYIIDESDYMSFINNPSLTVTVPIAVGESDFENLNTEDFSSESDLEESKEKLNESSSSSEGSTVDIGAPVEEQPVVEPEETLEPEACFTEGCVQRFKCCQINVEEGRGKQWWNLRRTCFRIVEHNWFETFIVFMILLSSGALAFEDIYIDQRKTIKTMLEYADKVFTYIFILEMLLKWVAYGYQTYFTNAWCWLDFLIVDVSLVSLTANALGYSELGAIKSLRTLRALRPLRALSRFEGMRVVVNALLGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYHCINTTTGDRFDIEDVNNHTDCLKLIERNETARWKNVKVNFDNVGFGYLSLLQVATFKGWMDIMYAAVDSRNVELQPKYEESLYMYLYFVIFIIFGSFFTLNLFIGVIIDNFNQQKKKFGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKFQGMVFDFVTRQVFDISIMILICLNMVTMMVETDDQSEYVTTILSRINLVFIVLFTGECVLKLISLRHYYFTIGWNIFDFVVVILSIVGMFLAELIEKYFVSPTLFRVIRLARIGRILRLIKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKREVGIDDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPNKVNPGSSVKGDCGNPSVGIFFFVSYIIISFLVVVNMYIAVILENFSVATEESAEPLSEDDFEMFYEVWEKFDPDATQFMEFEKLSQFAAALEPPLNLPQPNKLQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDALRIQMEERFMASNPSKVSYQPITTTLKRKQEEVSAVIIQRAYRRHLLKRTVKQASFTYNKNKIKGGANLLIKEDMIIDRINENSITEKTDLTMSTAACPPSYDRVTKPIVEKHEQEGKDEKAKGK,4.522878745280337
+COc1ccc(C(=O)\C=C\c2cccc(CC=C(C)C)c2)c(O)c1,MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH,3.5083582065224137
+CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O,MALTPESPSSFPGLAATGSSVPEPPGGPNATLNSSWASPTEPSSLEDLVATGTIGTLLSAMGVVGVVGNAYTLVVTCRSLRAVASMYVYVVNLALADLLYLLSIPFIVATYVTKEWHFGDVGCRVLFGLDFLTMHASIFTLTVMSSERYAAVLRPLDTVQRPKGYRKLLALGTWLLALLLTLPVMLAMRLVRRGPKSLCLPAWGPRAHRAYLTLLFATSIAGPGLLIGLLYARLARAYRRSQRASFKRARRPGARALRLVLGIVLLFWACFLPFWLWQLLAQYHQAPLAPRTARIVNYLTTCLTYGNSCANPFLYTLLTRNYRDHLRGRVRGPGSGGGRGPVPSLQPRARFQRCSGRSLSSCSPQPTDSLVLAPAAPARPAPEGPRAPA,8.0301183562535
+CC(C)[C@@H]1CN(CCN1C(=O)OC(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O,MSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSAGGTAGVGLEAAEPTALLTRAEPPSEPTEIRPQKRKKGPAPKMLGNELCSVCGDKASGFHYNVLSCEGCKGFFRRSVIKGAHYICHSGGHCPMDTYMRRKCQECRLRKCRQAGMREECVLSEEQIRLKKLKRQEEEQAHATSLPPRASSPPQILPQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPMAPDPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,6.045275209020937
+Cn1c(cccc1=O)C(O)c1ccc(F)c(c1)-c1ncnc2cc(ccc12)N1CCOCC1,MAGSGAGVRCSLLRLQETLSAADRCGAALAGHQLIRGLGQECVLSSSPAVLALQTSLVFSRDFGLLVFVRKSLNSIEFRECREEILKFLCIFLEKMGQKIAPYSVEIKNTCTSVYTKDRAAKCKIPALDLLIKLLQTFRSSRLMDEFKIGELFSKFYGELALKKKIPDTVLEKVYELLGLLGEVHPSEMINNAENLFRAFLGELKTQMTSAVREPKLPVLAGCLKGLSSLLCNFTKSMEEDPQTSREIFNFVLKAIRPQIDLKRYAVPSAGLRLFALHASQFSTCLLDNYVSLFEVLLKWCAHTNVELKKAALSALESFLKQVSNMVAKNAEMHKNKLQYFMEQFYGIIRNVDSNNKELSIAIRGYGLFAGPCKVINAKDVDFMYVELIQRCKQMFLTQTDTGDDRVYQMPSFLQSVASVLLYLDTVPEVYTPVLEHLVVMQIDSFPQYSPKMQLVCCRAIVKVFLALAAKGPVLRNCISTVVHQGLIRICSKPVVLPKGPESESEDHRASGEVRTGKWKVPTYKDYVDLFRHLLSSDQMMDSILADEAFFSVNSSSESLNHLLYDEFVKSVLKIVEKLDLTLEIQTVGEQENGDEAPGVWMIPTSDPAANLHPAKPKDFSAFINLVEFCREILPEKQAEFFEPWVYSFSYELILQSTRLPLISGFYKLLSITVRNAKKIKYFEGVSPKSLKHSPEDPEKYSCFALFVKFGKEVAVKMKQYKDELLASCLTFLLSLPHNIIELDVRAYVPALQMAFKLGLSYTPLAEVGLNALEEWSIYIDRHVMQPYYKDILPCLDGYLKTSALSDETKNNWEVSALSRAAQKGFNKVVLKHLKKTKNLSSNEAISLEEIRIRVVQMLGSLGGQINKNLLTVTSSDEMMKSYVAWDREKRLSFAVPFREMKPVIFLDVFLPRVTELALTASDRQTKVAACELLHSMVMFMLGKATQMPEGGQGAPPMYQLYKRTFPVLLRLACDVDQVTRQLYEPLVMQLIHWFTNNKKFESQDTVALLEAILDGIVDPVDSTLRDFCGRCIREFLKWSIKQITPQQQEKSPVNTKSLFKRLYSLALHPNAFKRLGASLAFNNIYREFREEESLVEQFVFEALVIYMESLALAHADEKSLGTIQQCCDAIDHLCRIIEKKHVSLNKAKKRRLPRGFPPSASLCLLDLVKWLLAHCGRPQTECRHKSIELFYKFVPLLPGNRSPNLWLKDVLKEEGVSFLINTFEGGGCGQPSGILAQPTLLYLRGPFSLQATLCWLDLLLAALECYNTFIGERTVGALQVLGTEAQSSLLKAVAFFLESIAMHDIIAAEKCFGTGAAGNRTSPQEGERYNYSKCTVVVRIMEFTTTLLNTSPEGWKLLKKDLCNTHLMRVLVQTLCEPASIGFNIGDVQVMAHLPDVCVNLMKALKMSPYKDILETHLREKITAQSIEELCAVNLYGPDAQVDRSRLAAVVSACKQLHRAGLLHNILPSQSTDLHHSVGTELLSLVYKGIAPGDERQCLPSLDLSCKQLASGLLELAFAFGGLCERLVSLLLNPAVLSTASLGSSQGSVIHFSHGEYFYSLFSETINTELLKNLDLAVLELMQSSVDNTKMVSAVLNGMLDQSFRERANQKHQGLKLATTILQHWKKCDSWWAKDSPLETKMAVLALLAKILQIDSSVSFNTSHGSFPEVFTTYISLLADTKLDLHLKGQAVTLLPFFTSLTGGSLEELRRVLEQLIVAHFPMQSREFPPGTPRFNNYVDCMKKFLDALELSQSPMLLELMTEVLCREQQHVMEELFQSSFRRIARRGSCVTQVGLLESVYEMFRKDDPRLSFTRQSFVDRSLLTLLWHCSLDALREFFSTIVVDAIDVLKSRFTKLNESTFDTQITKKMGYYKILDVMYSRLPKDDVHAKESKINQVFHGSCITEGNELTKTLIKLCYDAFTENMAGENQLLERRRLYHCAAYNCAISVICCVFNELKFYQGFLFSEKPEKNLLIFENLIDLKRRYNFPVEVEVPMERKKKYIEIRKEAREAANGDSDGPSYMSSLSYLADSTLSEEMSQFDFSTGVQSYSYSSQDPRPATGRFRRREQRDPTVHDDVLELEMDELNRHECMAPLTALVKHMHRSLGPPQGEEDSVPRDLPSWMKFLHGKLGNPIVPLNIRLFLAKLVINTEEVFRPYAKHWLSPLLQLAASENNGGEGIHYMVVEIVATILSWTGLATPTGVPKDEVLANRLLNFLMKHVFHPKRAVFRHNLEIIKTLVECWKDCLSIPYRLIFEKFSGKDPNSKDNSVGIQLLGIVMANDLPPYDPQCGIQSSEYFQALVNNMSFVRYKEVYAAAAEVLGLILRYVMERKNILEESLCELVAKQLKQHQNTMEDKFIVCLNKVTKSFPPLADRFMNAVFFLLPKFHGVLKTLCLEVVLCRVEGMTELYFQLKSKDFVQVMRHRDDERQKVCLDIIYKMMPKLKPVELRELLNPVVEFVSHPSTTCREQMYNILMWIHDNYRDPESETDNDSQEIFKLAKDVLIQGLIDENPGLQLIIRNFWSHETRLPSNTLDRLLALNSLYSPKIEVHFLSLATNFLLEMTSMSPDYPNPMFEHPLSECEFQEYTIDSDWRFRSTVLTPMFVETQASQGTLQTRTQEGSLSARWPVAGQIRATQQQHDFTLTQTADGRSSFDWLTGSSTDPLVDHTSPSSDSLLFAHKRSERLQRAPLKSVGPDFGKKRLGLPGDEVDNKVKGAAGRTDLLRLRRRFMRDQEKLSLMYARKGVAEQKREKEIKSELKMKQDAQVVLYRSYRHGDLPDIQIKHSSLITPLQAVAQRDPIIAKQLFSSLFSGILKEMDKFKTLSEKNNITQKLLQDFNRFLNTTFSFFPPFVSCIQDISCQHAALLSLDPAAVSAGCLASLQQPVGIRLLEEALLRLLPAELPAKRVRGKARLPPDVLRWVELAKLYRSIGEYDVLRGIFTSEIGTKQITQSALLAEARSDYSEAAKQYDEALNKQDWVDGEPTEAEKDFWELASLDCYNHLAEWKSLEYCSTASIDSENPPDLNKIWSEPFYQETYLPYMIRSKLKLLLQGEADQSLLTFIDKAMHGELQKAILELHYSQELSLLYLLQDDVDRAKYYIQNGIQSFMQNYSSIDVLLHQSRLTKLQSVQALTEIQEFISFISKQGNLSSQVPLKRLLNTWTNRYPDAKMDPMNIWDDIITNRCFFLSKIEEKLTPLPEDNSMNVDQDGDPSDRMEVQEQEEDISSLIRSCKFSMKMKMIDSARKQNNFSLAMKLLKELHKESKTRDDWLVSWVQSYCRLSHCRSRSQGCSEQVLTVLKTVSLLDENNVSSYLSKNILAFRDQNILLGTTYRIIANALSSEPACLAEIEEDKARRILELSGSSSEDSEKVIAGLYQRAFQHLSEAVQAAEEEAQPPSWSCGPAAGVIDAYMTLADFCDQQLRKEEENASVIDSAELQAYPALVVEKMLKALKLNSNEARLKFPRLLQIIERYPEETLSLMTKEISSVPCWQFISWISHMVALLDKDQAVAVQHSVEEITDNYPQAIVYPFIISSESYSFKDTSTGHKNKEFVARIKSKLDQGGVIQDFINALDQLSNPELLFKDWSNDVRAELAKTPVNKKNIEKMYERMYAALGDPKAPGLGAFRRKFIQTFGKEFDKHFGKGGSKLLRMKLSDFNDITNMLLLKMNKDSKPPGNLKECSPWMSDFKVEFLRNELEIPGQYDGRGKPLPEYHVRIAGFDERVTVMASLRRPKRIIIRGHDEREHPFLVKGGEDLRQDQRVEQLFQVMNGILAQDSACSQRALQLRTYSVVPMTSRLGLIEWLENTVTLKDLLLNTMSQEEKAAYLSDPRAPPCEYKDWLTKMSGKHDVGAYMLMYKGANRTETVTSFRKRESKVPADLLKRAFVRMSTSPEAFLALRSHFASSHALICISHWILGIGDRHLNNFMVAMETGGVIGIDFGHAFGSATQFLPVPELMPFRLTRQFINLMLPMKETGLMYSIMVHALRAFRSDPGLLTNTMDVFVKEPSFDWKNFEQKMLKKGGSWIQEINVAEKNWYPRQKICYAKRKLAGANPAVITCDELLLGHEKAPAFRDYVAVARGSKDHNIRAQEPESGLSEETQVKCLMDQATDPNILGRTWEGWEPWM,8.522878745280337
+NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1,MVLSEVWTTLSGVSGVCLACSLLSAAVVLRWTGRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMLSFDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSAGGLFSDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAAFLNSMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDLNTPGRATGAISYTVLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIWDIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTPQKQPS,7.318758762624412
+CCCCCCCCCCCCCCC(=O)N1CCC(CC1)C1CCNCC1,MGCTLSAEERAALERSKAIEKNLKEDGISAAKDVKLLLLGAGESGKSTIVKQMKIIHEDGFSGEDVKQYKPVVYSNTIQSLAAIVRAMDTLGIEYGDKERKADAKMVCDVVSRMEDTEPFSAELLSAMMRLWGDSGIQECFNRSREYQLNDSAKYYLDSLDRIGAADYQPTEQDILRTRVKTTGIVETHFTFKNLHFRLFDVGGQRSERKKWIHCFEDVTAIIFCVALSGYDQVLHEDETTNRMHESLMLFDSICNNKFFIDTSIILFLNKKDLFGEKIKKSPLTICFPEYTGPNTYEDAAAYIQAQFESKNRSPNKEIYCHMTCATDTNNIQVVFDAVTDIIIANNLRGCGLY,5.251811972993799
+CSc1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2)C#N)cc1,MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI,5.0
+OC(CN1CCc2ccccc2C1)Cn1cnc(cc1=O)C(=O)NC1CCOCC1,MAAMAVGGAGGSRVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL,5.259637310505756
+Cc1cnccc1-c1nnc2c(C)nc3ccc(Cl)cc3n12,MRIEERKSQHLTGLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,6.133122185662501
+CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(Br)ccc12,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,6.045757490560675
+COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC,MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFANAGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTAGNEVELENAADESKSEIDALEMSSNDSRSSLIRKRSTRRSVRGSQAQDRKLSTKEALDESIPPVSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAGTKRQ,9.18045606445813
+Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c23)c2ccccc12)C(C)(C)C,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,9.0
+Clc1ccc(CNc2nc3nc[nH]c3c(=O)[nH]2)cc1Cl,MSEPRFVHLRVHSDYSMIDGLAKTAPLVKKAAALGMPALAITDFTNLCGLVKFYGAGHGAGIKPIVGADFNVQCDLLGDELTHLTVLAANNTGYQNLTLLISKAYQRGYGAAGPIIDRDWLIELNEGLILLSGGRMGDVGRSLLRGNSALVDECVAFYEEHFPDRYFLELIRTGRPDEESYLHAAVELAEARGLPVVATNDVRFIDSSDFDAHEIRVAIHDGFTLDDPKRPRNYSPQQYMRSEEEMCELFADIPEALANTVEIAKRCNVTVRLGEYFLPQFPTGDMSTEDYLVKRAKEGLEERLAFLFPDEEERLKRRPEYDERLETELQVINQMGFPGYFLIVMEFIQWSKDNGVPVGPGRGSGAGSLVAYALKITDLDPLEFDLLFERFLNPERVSMPDFDVDFCMEKRDQVIEHVADMYGRDAVSQIITFGTMAAKAVIRDVGRVLGHPYGFVDRISKLIPPDPGMTLAKAFEAEPQLPEIYEADEEVKALIDMARKLEGVTRNAGKHAGGVVIAPTKITDFAPLYCDEEGKHPVTQFDKSDVEYAGLVKFDFLGLRTLTIINWALEMINKRRAKNGEPPLDIAAIPLDDKKSFDMLQRSETTAVFQLESRGMKDLIKRLQPDCFEDMIALVALFRPGPLQSGMVDNFIDRKHGREEISYPDVQWQHESLKPVLEPTYGIILYQEQVMQIAQVLSGYTLGGADMLRRAMGKKKPEEMAKQRSVFAEGAEKNGINAELAMKIFDLVEKFAGYGFNKSHSAAYALVSYQTLWLKAHYPAEFMAAVMTADMDNTEKVVGLVDECWRMGLKILPPDINSGLYHFHVNDDGEIVYGIGAIKGVGEGPIEAIIEARNKGGYFRELFDLCARTDTKKLNRRVLEKLIMSGAFDRLGPHRAALMNSLGDALKAADQHAKAEAIGQADMFGVLAEEPEQIEQSYASCQPWPEQVVLDGERETLGLYLTGHPINQYLKEIERYVGGVRLKDMHPTERGKVITAAGLVVAARVMVTKRGNRIGICTLDDRSGRLEVMLFTDALDKYQQLLEKDRILIVSGQVSFDDFSGGLKMTAREVMDIDEAREKYARGLAISLTDRQIDDQLLNRLRQSLEPHRSGTIPVHLYYQRADARARLRFGATWRVSPSDRLLNDLRGLIGSEQVELEFD,4.022276394711152
+COc1cnc(cn1)C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,5.086186147616283
+C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC3CNC3)c2c(=O)n1-c1ccccc1,MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLHVAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLDCLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSA,5.301029995663981
+CC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(cc3)-n3ccnn3)c2n1,MPGVIPSESNGLSRGSPSKKNRLSLKFFQKKETKRALDFTDSQENEEKASEYRASEIDQVVPAAQSSPINCEKRENLLPFVGLNNLGNTCYLNSILQVLYFCPGFKSGVKHLFNIISRKKEALKDEANQKDKGNCKEDSLASYELICSLQSLIISVEQLQASFLLNPEKYTDELATQPRRLLNTLRELNPMYEGYLQHDAQEVLQCILGNIQETCQLLKKEEVKNVAELPTKVEEIPHPKEEMNGINSIEMDSMRHSEDFKEKLPKGNGKRKSDTEFGNMKKKVKLSKEHQSLEENQRQTRSKRKATSDTLESPPKIIPKYISENESPRPSQKKSRVKINWLKSATKQPSILSKFCSLGKITTNQGVKGQSKENECDPEEDLGKCESDNTTNGCGLESPGNTVTPVNVNEVKPINKGEEQIGFELVEKLFQGQLVLRTRCLECESLTERREDFQDISVPVQEDELSKVEESSEISPEPKTEMKTLRWAISQFASVERIVGEDKYFCENCHHYTEAERSLLFDKMPEVITIHLKCFAASGLEFDCYGGGLSKINTPLLTPLKLSLEEWSTKPTNDSYGLFAVVMHSGITISSGHYTASVKVTDLNSLELDKGNFVVDQMCEIGKPEPLNEEEARGVVENYNDEEVSIRVGGNTQPSKVLNKKNVEAIGLLGGQKSKADYELYNKASNPDKVASTAFAENRNSETSDTTGTHESDRNKESSDQTGINISGFENKISYVVQSLKEYEGKWLLFDDSEVKVTEEKDFLNSLSPSTSPTSTPYLLFYKKL,6.903089986991944
+COc1ccc(cn1)-c1cc2c(ncnc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,6.705533773838407
+OC(CCCN1CCN(CC1)c1ncccn1)c1ccc(F)cc1,MPWAVGRRWAWITLFLTIVAVLIQAVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSHGHSGRYWAEISDTIISGTFHQWREGTTKSEVYYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALSDTIFSTQDFLTLFYTLRAYARGLRLELTTYLFGQDP,6.886056647693163
+COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1,MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ,6.050122295963125
+CN(Cc1ccc(cc1)B(O)O)c1ccc(cn1)C(=O)Nc1ccc(F)cc1,MEDFNMESDSFEDFWKGEDLSNYSYSSTLPPFLLDAAPCEPESLEINKYFVVIIYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRYLVKFICLSIWGLSLLLALPVLLFRRTVYSSNVSPACYEDMGNNTANWRMLLRILPQSFGFIVPLLIMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQETCERRNHIDRALDATEILGILHSCLNPLIYAFIGQKFRHGLLKILAIHGLISKDSLPKDSRPSFVGSSSGHTSTTL,5.958607314841775
+COc1cc2c(cc1OCCCN1CCCC1)nc(-c1ccc(C)o1)c1ccc(CC3CCN(C)CC3)nc21,MAAAAGAAAAAAAEGEAPAEMGALLLEKETRGATERVHGSLGDTPRSEETLPKATPDSLEPAGPSSPASVTVTVGDEGADTPVGATPLIGDESENLEGDGDLRGGRILLGHATKSFPSSPSKGGSCPSRAKMSMTGAGKSPPSVQSLAMRLLSMPGAQGAAAAGSEPPPATTSPEGQPKVHRARKTMSKPGNGQPPVPEKRPPEIQHFRMSDDVHSLGKVTSDLAKRRKLNSGGGLSEELGSARRSGEVTLTKGDPGSLEEWETVVGDDFSLYYDSYSVDERVDSDSKSEVEALTEQLSEEEEEEEEEEEEEEEEEEEEEEEEDEESGNQSDRSGSSGRRKAKKKWRKDSPWVKPSRKRRKREPPRAKEPRGVNGVGSSGPSEYMEVPLGSLELPSEGTLSPNHAGVSNDTSSLETERGFEELPLCSCRMEAPKIDRISERAGHKCMATESVDGELSGCNAAILKRETMRPSSRVALMVLCETHRARMVKHHCCPGCGYFCTAGTFLECHPDFRVAHRFHKACVSQLNGMVFCPHCGEDASEAQEVTIPRGDGVTPPAGTAAPAPPPLSQDVPGRADTSQPSARMRGHGEPRRPPCDPLADTIDSSGPSLTLPNGGCLSAVGLPLGPGREALEKALVIQESERRKKLRFHPRQLYLSVKQGELQKVILMLLDNLDPNFQSDQQSKRTPLHAAAQKGSVEICHVLLQAGANINAVDKQQRTPLMEAVVNNHLEVARYMVQRGGCVYSKEEDGSTCLHHAAKIGNLEMVSLLLSTGQVDVNAQDSGGWTPIIWAAEHKHIEVIRMLLTRGADVTLTDNEENICLHWASFTGSAAIAEVLLNARCDLHAVNYHGDTPLHIAARESYHDCVLLFLSRGANPELRNKEGDTAWDLTPERSDVWFALQLNRKLRLGVGNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLDPHPELLPELGSLPPVNT,7.0
+CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C,PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,8.585026652029182
+CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O,MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR,7.045757490560675
+COc1cnc(CNC=C2C(=O)NC(=O)c3ccc(I)cc23)cc1O,MEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIREISLLKELRHPNIVSLQDVLMQDSRLYLIFEFLSMDLKKYLDSIPPGQYMDSSLVKSYLYQILQGIVFCHSRRVLHRDLKPQNLLIDDKGTIKLADFGLARAFGIPIRVYTHEVVTLWYRSPEVLLGSARYSTPVDIWSIGTIFAELATKKPLFHGDSEIDQLFRIFRALGTPNNEVWPEVESLQDYKNTFPKWKPGSLASHVKNLDENGLDLLSKMLIYDPAKRISGKMALNHPYFNDLDNQIKKM,4.8326826652518236
+N[C@@H](C[C@@H](C\C=C\c1ccc2ccccc2c1)C(O)=O)C(O)=O,MKIIFPILSNPVFRRTVKLLLCLLWIGYSQGTTHVLRFGGIFEYVESGPMGAEELAFRFAVNTINRNRTLLPNTTLTYDTQKINLYDSFEASKKACDQLSLGVAAIFGPSHSSSANAVQSICNALGVPHIQTRWKHQVSDNKDSFYVSLYPDFSSLSRAILDLVQFFKWKTVTVVYDDSTGLIRLQELIKAPSRYNLRLKIRQLPADTKDAKPLLKEMKRGKEFHVIFDCSHEMAAGILKQALAMGMMTEYYHYIFTTLDLFALDVEPYRYSGVNMTGFRILNTENTQVSSIIEKWSMERLQAPPKPDSGLLDGFMTTDAALMYDAVHVVSVAVQQFPQMTVSSLQCNRHKPWRFGTRFMSLIKEAHWEGLTGRITFNKTNGLRTDFDLDVISLKEEGLEKIGTWDPASGLNMTESQKGKPANITDSLSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDANGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKPNGTNPGVFSFLNPLSPDIWMYILLAYLGVSCVLFVIARFSPYEWYNPHPCNPDSDVVENNFTLLNSFWFGVGALMQQGSELMPKALSTRIVGGIWWFFTLIIISSYTANLAAFLTVERMESPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPEEESKEASALGVQNIGGIFIVLAAGLVLSVFVAVGEFLYKSKKNAQLEKRSFCSAMVEELRMSLKCQRRLKHKPQAPVIVKTEEVINMHTFNDRRLPGKETMA,4.812310106474816
+CN(CC(CO)CO)Cc1c[nH]c2c1nc[nH]c2=O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,5.431798275933005
+FC(F)(F)CNC(=O)Nc1cccc(c1)-c1cnc2cc(cnn12)-c1cnn(c1)C(CC#N)c1ccccc1,MGAPACALALCVAVAIVAGASSESLGTEQRVVGRAAEVPGPEPGQQEQLVFGSGDAVELSCPPPGGGPMGPTVWVKDGTGLVPSERVLVGPQRLQVLNASHEDSGAYSCRQRLTQRVLCHFSVRVTDAPSSGDDEDGEDEAEDTGVDTGAPYWTRPERMDKKLLAVPAANTVRFRCPAAGNPTPSISWLKNGREFRGEHRIGGIKLRHQQWSLVMESVVPSDRGNYTCVVENKFGSIRQTYTLDVLERSPHRPILQAGLPANQTAVLGSDVEFHCKVYSDAQPHIQWLKHVEVNGSKVGPDGTPYVTVLKTAGANTTDKELEVLSLHNVTFEDAGEYTCLAGNSIGFSHHSAWLVVLPAEEELVEADEAGSVYAGILSYGVGFFLFILVVAAVTLCRLRSPPKKGLGSPTVHKISRFPLKRQVSLESNASMSSNTPLVRIARLSSGEGPTLANVSELELPADPKWELSRARLTLGKPLGEGCFGQVVMAEAIGIDKDRAAKPVTVAVKMLKDDATDKDLSDLVSEMEMMKMIGKHKNIINLLGACTQGGPLYVLVEYAAKGNLREFLRARRPPGLDYSFDTCKPPEEQLTFKDLVSCAYQVARGMEYLASQKCIHRDLAARNVLVTEDNVMKIADFGLARDVHNLDYYKKTTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLLWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTHDLYMIMRECWHAAPSQRPTFKQLVEDLDRVLTVTSTDEYLDLSAPFEQYSPGGQDTPSSSSSGDDSVFAHDLLPPAPPSSGGSRT,8.0
+Cn1cc(cn1)-c1cc(-c2ccc(nc2)N2CCC(C)(N)CC2)c2c(cnn2c1)C#N,HCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.379863945026242
+CCCCCCCCCCCCCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O,MANLDKYTETFKMGSNSTSTAEIYCNVTNVKFQYSLYATTYILIFIPGLLANSAALWVLCRFISKKNKAIIFMINLSVADLAHVLSLPLRIYYYISHHWPFQRALCLLCFYLKYLNMYASICFLTCISLQRCFFLLKPFRARDWKRRYDVGISAAIWIVVGTACLPFPILRSTDLNNNKSCFADLGYKQMNAVALVGMITVAELAGFVIPVIIIAWCTWKTTISLRQPPMAFQGISERQKALRMVFMCAAVFFICFTPYHINFIFYTMVKETIISSCPVVRIALYFHPFCLCLASLCCLLDPILYYFMASEFRDQLSRHGSSVTRSRLMSKESGSSMIG,7.346787486224656
+COc1cc(cc(c1)C(F)(F)F)C(=O)Nc1cc(Nc2ncccc2-c2ncnc3[nH]cnc23)ccc1F,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,5.958607314841775
+Cl.Cl.C[C@H](Nc1nccc(n1)-c1cc(nnc1-c1cccc(c1)C(F)(F)F)C1CCNCC1)c1ccccc1,MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGSDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSIFRGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPEDEPEAEPYDESVEAKERTLEEWKELTYQEVLSFKPPEPPKPPGSLEIEQ,9.823908740944319
+COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc23)ncc1C#N,GLYRGQALHGRHPRPPATVQKLSRFPLARQFSLESGSSGKSSSSLVRGVRLSSSGPALLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSEEYLDLRLTFGPYSPSGGDASSTCSSSDSVFSHDPLPLGSSSFPFGSGVQT,8.886056647693163
+C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)OCCOc3cc4ncnc(Nc5cccc(c5)C#C)c4cc3OCCOC(=O)CC3=C(C)\C(=C\c4ccc(cc4)[S+](C)[O-])c4ccc(F)cc34)c3cc(F)ccc23)cc1,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,5.0
+CCOC(=O)c1c(CC)c([nH]c1C=O)C(=O)NC(C)(C)C,MATGGRRGAAAAPLLVAVAALLLGAAGHLYPGEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNYIVLNKDDNEECGDICPGTAKGKTNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKCKNSRRQGCHQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPKVCHLLEGEKTIDSVTSAQELRGCTVINGSLIINIRGGNNLAAELEANLGLIEEISGYLKIRRSYALVSLSFFRKLRLIRGETLEIGNYSFYALDNQNLRQLWDWSKHNLTITQGKLFFHYNPKLCLSEIHKMEEVSGTKGRQERNDIALKTNGDQASCENELLKFSYIRTSFDKILLRWEPYWPPDFRDLLGFMLFYKEAPYQNVTEFDGQDACGSNSWTVVDIDPPLRSNDPKSQNHPGWLMRGLKPWTQYAIFVKTLVTFSDERRTYGAKSDIIYVQTDATNPSVPLDPISVSNSSSQIILKWKPPSDPNGNITHYLVFWERQAEDSELFELDYCLKGLKLPSRTWSPPFESEDSQKHNQSEYEDSAGECCSCPKTDSQILKELEESSFRKTFEDYLHNVVFVPRKTSSGTGAEDPRPSRKRRSLGDVGNVTVAVPTVAAFPNTSSTSVPTSPEEHRPFEKVVNKESLVISGLRHFTGYRIELQACNQDTPEERCSVAAYVSARTMPEAKADDIVGPVTHEIFENNVVHLMWQEPKEPNGLIVLYEVSYRRYGDEELHLCVSRKHFALERGCRLRGLSPGNYSVRIRATSLAGNGSWTEPTYFYVTDYLDVPSNIAKIIIGPLIFVFLFSVVIGSIYLFLRKRQPDGPLGPLYASSNPEYLSASDVFPCSVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENKAPESEELEMEFEDMENVPLDRSSHCQREEAGGRDGGSSLGFKRSYEEHIPYTHMNGGKKNGRILTLPRSNPS,4.769551078621726
+CCCOC(=O)c1c(N)n(CC=C)c2nc3ccccc3nc12,MSTNENANTPAARLHRFKNKGKDSTEMRRRRIEVNVELRKAKKDDQMLKRRNVSSFPDDATSPLQENRNNQGTVNWSVDDIVKGINSSNVENQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGRTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSVFRDLVIKYGAVDPLLALLAVPDMSSLACGYLRNLTWTLSNLCRNKNPAPPIDAVEQILPTLVRLLHHDDPEVLADTCWAISYLTDGPNERIGMVVKTGVVPQLVKLLGASELPIVTPALRAIGNIVTGTDEQTQVVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVSVLSKADFKTQKEAVWAVTNYTSGGTVEQIVYLVHCGIIEPLMNLLTAKDTKIILVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQNHENESVYKASLSLIEKYFSVEEEEDQNVVPETTSEGYTFQVQDGAPGTFNF,3.3010299956639813
+CC1(C)OCC(COc2cc(F)cc(c2)[C@H]2CCCN2c2ccn3ncc(C(=O)NC4CC4)c3n2)O1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,6.0
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1,MKNIYCLIPKLVNFATLGCLWISVVQCTVLNSCLKSCVTNLGQQLDLGTPHNLSEPCIQGCHFWNSVDQKNCALKCRESCEVGCSSAEGAYEEEVLENADLPTAPFASSIGSHNMTLRWKSANFSGVKYIIQWKYAQLLGSWTYTKTVSRPSYVVKPLHPFTEYIFRVVWIFTAQLQLYSPPSPSYRTHPHGVPETAPLIRNIESSSPDTVEVSWDPPQFPGGPILGYNLRLISKNQKLDAGTQRTSFQFYSTLPNTIYRFSIAAVNEVGEGPEAESSITTSSSAVQQEEQWLFLSRKTSLRKRSLKHLVDEAHCLRLDAIYHNITGISVDVHQQIVYFSEGTLIWAKKAANMSDVSDLRIFYRGSGLISSISIDWLYQRMYFIMDELVCVCDLENCSNIEEITPPSISAPQKIVADSYNGYVFYLLRDGIYRADLPVPSGRCAEAVRIVESCTLKDFAIKPQAKRIIYFNDTAQVFMSTFLDGSASHLILPRIPFADVKSFACENNDFLVTDGKVIFQQDALSFNEFIVGCDLSHIEEFGFGNLVIFGSSSQLHPLPGRPQELSVLFGSHQALVQWKPPALAIGANVILISDIIELFELGPSAWQNWTYEVKVSTQDPPEVTHIFLNISGTMLNVPELQSAMKYKVSVRASSPKRPGPWSEPSVGTTLVPASEPPFIMAVKEDGLWSKPLNSFGPGEFLSSDIGNVSDMDWYNNSLYYSDTKGDVFVWLLNGTDISENYHLPSIAGAGALAFEWLGHFLYWAGKTYVIQRQSVLTGHTDIVTHVKLLVNDMVVDSVGGYLYWTTLYSVESTRLNGESSLVLQTQPWFSGKKVIALTLDLSDGLLYWLVQDSQCIHLYTAVLRGQSTGDTTITEFAAWSTSEISQNALMYYSGRLFWINGFRIITTQEIGQKTSVSVLEPARFNQFTIIQTSLKPLPGNFSFTPKVIPDSVQESSFRIEGNASSFQILWNGPPAVDWGVVFYSVEFSAHSKFLASEQHSLPVFTVEGLEPYALFNLSVTPYTYWGKGPKTSLSLRAPETVPSAPENPRIFILPSGKCCNKNEVVVEFRWNKPKHENGVLTKFEIFYNISNQSITNKTCEDWIAVNVTPSVMSFQLEGMSPRCFIAFQVRAFTSKGPGPYADVVKSTTSEINPFPHLITLLGNKIVFLDMDQNQVVWTFSAERVISAVCYTADNEMGYYAEGDSLFLLHLHNRSSSELFQDSLVFDITVITIDWISRHLYFALKESQNGMQVFDVDLEHKVKYPREVKIHNRNSTIISFSVYPLLSRLYWTEVSNFGYQMFYYSIISHTLHRILQPTATNQQNKRNQCSCNVTEFELSGAMAIDTSNLEKPLIYFAKAQEIWAMDLEGCQCWRVITVPAMLAGKTLVSLTVDGDLIYWIITAKDSTQIYQAKKGNGAIVSQVKALRSRHILAYSSVMQPFPDKAFLSLASDTVEPTILNATNTSLTIRLPLAKTNLTWYGITSPTPTYLVYYAEVNDRKNSSDLKYRILEFQDSIALIEDLQPFSTYMIQIAVKNYYSDPLEHLPPGKEIWGKTKNGVPEAVQLINTTVRSDTSLIISWRESHKPNGPKESVRYQLAISHLALIPETPLRQSEFPNGRLTLLVTRLSGGNIYVLKVLACHSEEMWCTESHPVTVEMFNTPEKPYSLVPENTSLQFNWKAPLNVNLIRFWVELQKWKYNEFYHVKTSCSQGPAYVCNITNLQPYTSYNVRVVVVYKTGENSTSLPESFKTKAGVPNKPGIPKLLEGSKNSIQWEKAEDNGCRITYYILEIRKSTSNNLQNQNLRWKMTFNGSCSSVCTWKSKNLKGIFQFRVVAANNLGFGEYSGISENIILVGDDFWIPETSFILTIIVGIFLVVTIPLTFVWHRRLKNQKSAKEGVTVLINEDKELAELRGLAAGVGLANACYAIHTLPTQEEIENLPAFPREKLTLRLLLGSGAFGEVYEGTAVDILGVGSGEIKVAVKTLKKGSTDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGGDLLTYLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCLVSVKDYTSPRIVKIGDFGLARDIYKNDYYRKRGEGLLPVRWMAPESLMDGIFTTQSDVWSFGILIWEILTLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCWAQEPDQRPTFHRIQDQLQLFRNFFLNSIYKSRDEANNSGVINESFEGEDGDVICLNSDDIMPVALMETKNREGLNYMVLATECGQGEEKSEGPLGSQESESCGLRKEEKEPHADKDFCQEKQVAYCPSGKPEGLNYACLTHSGYGDGSD,5.0
+CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(Cl)sc2C)c2ccc(cc12)-c1cnc(C)nc1,MHSWERLAVLVLLGAAACAAPPRGRILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA,6.0
+CN1C(N)=NC(C1=O)(c1cnn(C)c1)c1cccc(c1)-c1cncnc1,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,7.0
+COc1cccc(c1)-c1c(nn2c(ccnc12)-c1ccc(cc1)N1C[C@@H]2C[C@H]1CN2)-c1ccncc1,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,7.920818753952375
+CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc2N(C)C(=O)CCc2c1,MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNLGGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDVQQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDIRGSGRNFHHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFILRPGTSPLLTFRAIN,7.853871964321762
+NC(=O)c1ccc(Oc2cccc(c2)C(=O)N2CCC(CC2)c2cccc(F)c2)cc1,MAVPGSFPLLVEGSWGPDPPKNLNTKLQMYFQSPKRSGGGECEVRQDPRSPSRFLVFFYPEDVRQKVLERKNHELVWQGKGTFKLTVQLPATPDEIDHVFEEELLTKESKTKEDVKEPDVSEELDTKLPLDGGLDKMEDIPEECENISSLVAFENLKANVTDIMLILLVENISGLSNDDFQVEIIRDFDVAVVTFQKHIDTIRFVDDCTKHHSIKQLQLSPRLLEVTNTIRVENLPPGADDYSLKLFFENPYNGGGRVANVEYFPEESSALIEFFDRKVLDTIMATKLDFNKMPLSVFPYYASLGTALYGKEKPLIKLPAPFEESLDLPLWKFLQKKNHLIEEINDEMRRCHCELTWSQLSGKVTIRPAATLVNEGRPRIKTWQADTSTTLSSIRSKYKVNPIKVDPTMWDTIKNDVKDDRILIEFDTLKEMVILAGKSEDVQSIEVQVRELIESTTQKIKREEQSLKEKMIISPGRYFLLCHSSLLDHLLTECPEIEICYDRVTQHLCLKGPSADVYKAKCEIQEKVYTMAQKNIQVSPEIFQFLQQVNWKEFSKCLFIAQKILALYELEGTTVLLTSCSSEALLEAEKQMLSALNYKRIEVENKEVLHGKKWKGLTHNLLKKQNSSPNTVIINELTSETTAEVIITGCVKEVNETYKLLFNFVEQNMKIERLVEVKPSLVIDYLKTEKKLFWPKIKKVNVQVSFNPENKQKGILLTGSKTEVLKAVDIVKQVWDSVCVKSVHTDKPGAKQFFQDKARFYQSEIKRLFGCYIELQENEVMKEGGSPAGQKCFSRTVLAPGVVLIVQQGDLARLPVDVVVNASNEDLKHYGGLAAALSKAAGPELQADCDQIVKREGRLLPGNATISKAGKLPYHHVIHAVGPRWSGYEAPRCVYLLRRAVQLSLCLAEKYKYRSIAIPAISSGVFGFPLGRCVETIVSAIKENFQFKKDGHCLKEIYLVDVSEKTVEAFAEAVKTVFKATLPDTAAPPGLPPAAAGPGKTSWEKGSLVSPGGLQMLLVKEGVQNAKTDVVVNSVPLDLVLSRGPLSKSLLEKAGPELQEELDTVGQGVAVSMGTVLKTSSWNLDCRYVLHVVAPEWRNGSTSSLKIMEDIIRECMEITESLSLKSIAFPAIGTGNLGFPKNIFAELIISEVFKFSSKNQLKTLQEVHFLLHPSDHENIQAFSDEFARRANGNLVSDKIPKAKDTQGFYGTVSSPDSGVYEMKIGSIIFQVASGDITKEEADVIVNSTSNSFNLKAGVSKAILECAGQNVERECSQQAQQRKNDYIITGGGFLRCKNIIHVIGGNDVKSSVSSVLQECEKKNYSSICLPAIGTGNAKQHPDKVAEAIIDAIEDFVQKGSAQSVKKVKVVIFLPQVLDVFYANMKKREGTQLSSQQSVMSKLASFLGFSKQSPQKKNHLVLEKKTESATFRVCGENVTCVEYAISWLQDLIEKEQCPYTSEDECIKDFDEKEYQELNELQKKLNINISLDHKRPLIKVLGISRDVMQARDEIEAMIKRVRLAKEQESRADCISEFIEWQYNDNNTSHCFNKMTNLKLEDARREKKKTVDVKINHRHYTVNLNTYTATDTKGHSLSVQRLTKSKVDIPAHWSDMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK,5.840132152907433
+CC[C@@H](C)S(=O)(=O)Nc1cc(nc(Oc2c(F)cccc2Cl)n1)-c1ccc(=O)n(C)c1,MAENLLDGPPNPKRAKLSSPGFSANDSTDFGSLFDLENDLPDELIPNGGELGLLNSGNLVPDAASKHKQLSELLRGGSGSSINPGIGNVSASSPVQQGLGGQAQGQPNSANMASLSAMGKSPLSQGDSSAPSLPKQAASTSGPTPAASQALNPQAQKQVGLATSSPATSQTGPGICMNANFNQTHPGLLNSNSGHSLINQASQGQAQVMNGSLGAAGRGRGAGMPYPTPAMQGASSSVLAETLTQVSPQMTGHAGLNTAQAGGMAKMGITGNTSPFGQPFSQAGGQPMGATGVNPQLASKQSMVNSLPTFPTDIKNTSVTNVPNMSQMQTSVGIVPTQAIATGPTADPEKRKLIQQQLVLLLHAHKCQRREQANGEVRACSLPHCRTMKNVLNHMTHCQAGKACQVAHCASSRQIISHWKNCTRHDCPVCLPLKNASDKRNQQTILGSPASGIQNTIGSVGTGQQNATSLSNPNPIDPSSMQRAYAALGLPYMNQPQTQLQPQVPGQQPAQPQTHQQMRTLNPLGNNPMNIPAGGITTDQQPPNLISESALPTSLGATNPLMNDGSNSGNIGTLSTIPTAAPPSSTGVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRLHKQGILGNQPALPAPGAQPPVIPQAQPVRPPNGPLSLPVNRMQVSQGMNSFNPMSLGNVQLPQAPMGPRAASPMNHSVQMNSMGSVPGMAISPSRMPQPPNMMGAHTNNMMAQAPAQSQFLPQNQFPSSSGAMSVGMGQPPAQTGVSQGQVPGAALPNPLNMLGPQASQLPCPPVTQSPLHPTPPPASTAAGMPSLQHTTPPGMTPPQPAAPTQPSTPVSSSGQTPTPTPGSVPSATQTQSTPTVQAAAQAQVTPQPQTPVQPPSVATPQSSQQQPTPVHAQPPGTPLSQAAASIDNRVPTPSSVASAETNSQQPGPDVPVLEMKTETQAEDTEPDPGESKGEPRSEMMEEDLQGASQVKEETDIAEQKSEPMEVDEKKPEVKVEVKEEEESSSNGTASQSTSPSQPRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLGYCCGRKYEFSPQTLCCYGKQLCTIPRDAAYYSYQNRYHFCEKCFTEIQGENVTLGDDPSQPQTTISKDQFEKKKNDTLDPEPFVDCKECGRKMHQICVLHYDIIWPSGFVCDNCLKKTGRPRKENKFSAKRLQTTRLGNHLEDRVNKFLRRQNHPEAGEVFVRVVASSDKTVEVKPGMKSRFVDSGEMSESFPYRTKALFAFEEIDGVDVCFFGMHVQEYGSDCPPPNTRRVYISYLDSIHFFRPRCLRTAVYHEILIGYLEYVKKLGYVTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWYKKMLDKAFAERIIHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKELEQEEEERKKEESTAASETTEGSQGDSKNAKKKNNKKTNKNKSSISRANKKKPSMPNVSNDLSQKLYATMEKHKEVFFVIHLHAGPVINTLPPIVDPDPLLSCDLMDGRDAFLTLARDKHWEFSSLRRSKWSTLCMLVELHTQGQDRFVYTCNECKHHVETRWHCTVCEDYDLCINCYNTKSHAHKMVKWGLGLDDEGSSQGEPQSKSPQESRRLSIQRCIQSLVHACQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPVCKQLIALCCYHAKHCQENKCPVPFCLNIKHKLRQQQIQHRLQQAQLMRRRMATMNTRNVPQQSLPSPTSAPPGTPTQQPSTPQTPQPPAQPQPSPVSMSPAGFPSVARTQPPTTVSTGKPTSQVPAPPPPAQPPPAAVEAARQIEREAQQQQHLYRVNINNSMPPGRTGMGTPGSQMAPVSLNVPRPNQVSGPVMPSMPPGQWQQAPLPQQQPMPGLPRPVISMQAQAAVAGPRMPSVQPPRSISPSALQDLLRTLKSPSSPQQQQQVLNILKSNPQLMAAFIKQRTAKYVANQPGMQPQPGLQSQPGMQPQPGMHQQPSLQNLNAMQAGVPRPGVPPQQQAMGGLNPQGQALNIMNPGHNPNMASMNPQYREMLRRQLLQQQQQQQQQQQQQQQQQQGSAGMAGGMAGHGQFQQPQGPGGYPPAMQQQQRMQQHLPLQGSSMGQMAAQMGQLGQMGQPGLGADSTPNIQQALQQRILQQQQMKQQIGSPGQPNPMSPQQHMLSGQPQASHLPGQQIATSLSNQVRSPAPVQSPRPQSQPPHSSPSPRIQPQPSPHHVSPQTGSPHPGLAVTMASSIDQGHLGNPEQSAMLPQLNTPSRSALSSELSLVGDTTGDTLEKFVEGL,6.301029995663981
+CC(C)NCC(O)COc1ccc(NC(C)=O)cc1,MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV,6.140261433802853
+COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC1CCN(CC1)C(=O)C=C,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,7.43533393574791
+COc1c(O)ccc2O\C(=C/c3sccc3C(C)O)c3c(ccc4NC(C)(C)C=C(C)c34)-c12,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,8.864337397999927
+CC(C)(C)CC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc34)CC2)CC1,MALSLESTTSFHMLTVSGSTVTELPGDSNVSLNSSWSGPTDPSSLKDLVATGVIGAVLSAMGVVGMVGNVYTLVVMCRFLRASASMYVYVVNLALADLLYLLSIPFIIATYVTKDWHFGDVGCRVLFSLDFLTMHASIFTLTIMSSERYAAVLRPLDTVQRSKGYRKLLVLGTWLLALLLTLPMMLAIQLVRRGSKSLCLPAWGPRAHRTYLTLLFGTSIVGPGLVIGLLYVRLARAYWLSQQASFKQTRRLPNPRVLYLILGIVLLFWACFLPFWLWQLLAQYHEAMPLTPETARIVNYLTTCLTYGNSCINPFLYTLLTKNYREYLRGRQRSLGSSCHSPGSPGSFLPSRVHLQQDSGRSLSSSSQQATETLMLSPVPRNGALL,6.481486060122112
+CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccco1,MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDYTLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRLSLSFRLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFGRGPQRQKKLAEKTAKAKNDRSKSESNRVDAHGNILLTSLEVHNEMNEVSGGIGDTRNSAISFDNSGIQYRKQSMPREGHGRFLGDRSLPHKKTHLRRRSSQLKIKIPDLTDVNAIDRWSRIVFPFTFSLFNLVYWLYYVN,9.638272163982407
+CC(N)C1(CCCCC1)c1ccc2ccccc2c1,METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAVPSPGAGDDTRHSIPATTTTLVAELHQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETPTEIPCGDIRLNAV,6.721246399047171
+CC(C)(C)OC(=O)c1cc2c(c[nH]1)nc1ccccc21,MSSPNIWSTGSSVYSTPVFSQKMTVWILLLLSLYPGFTSQKSDDDYEDYASNKTWVLTPKVPEGDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTIDIFFAQTWYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWITTPNRMLRIWNDGRVLYTLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGYPREEIVYQWKRSSVEVGDTRSWRLYQFSFVGLRNTTEVVKTTSGDYVVMSVYFDLSRRMGYFTIQTYIPCTLIVVLSWVSFWINKDAVPARTSLGITTVLTMTTLSTIARKSLPKVSYVTAMDLFVSVCFIFVFSALVEYGTLHYFVSNRKPSKDKDKKKKNPAPTIDIRPRSATIQMNNATHLQERDEEYGYECLDGKDCASFFCCFEDCRTGAWRHGRIHIRIAKMDSYARIFFPTAFCLFNLVYWVSYLYL,7.823908740944319
+Cn1nc(c(c1C1CCN(C[C@@H](O)C(F)(F)F)CC1)-c1ccc2nc(NC(=O)c3ccnc(F)c3)cn2n1)-c1ccc(F)cc1,MELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKFGASRAADDAERERRDREERLRHSRNPATRGLPSTASGRLRGTQEVAPPTPLTPTSHTANTSPRPVSGMERERKVSMRLHRGAPVNISSSDLTGRQDTSRMSTSQIPGRVASSGLQSVVHR,9.698970004336019
+C(CCn1cncn1)COc1ccccc1,MSSEVETSEGVDESENNSTAPEKENHTKMADLSELLKEGTKEAHDRAENTQFVKDFLKGNIKKELFKLATTALYFTYSALEEEMDRNKDHPAFAPLYFPTELHRKEALIKDMEYFFGENWEEQVKCSEAAQKYVDRIHYVGQNEPELLVAHAYTRYMGDLSGGQVLKKVAQRALKLPSTGEGTQFYLFEHVDNAQQFKQFYRARMNALDLSMKTKERIVEEANKAFEYNMQIFSELDQAGSMLTKETLEDGLPVHDGKGDVRKCPFYAAQPDKGTLGGSNCPFRTAMAVLRKPSLQLILAASVALVAGLLAWYYM,4.568636235841012
+Cn1cc(nn1)-c1ccc2n(cc(C3CCN(CCN4CCNC4=O)CC3)c2c1)-c1ccc(F)cc1,MTFRDILSVTFEGPRSSSSTGGSGAGGGAGTVGPEGGAVGGVPGATGGGAVVGTGSGEDNQSSTGEPGAAASGEVNGSAAVGGLVVSAQGVGVGVFLAAFILTAVAGNLLVILSVACNRHLQTVTNYFIVNLAVADLLLSAAVLPFSATMEVLGFWAFGRTFCDVWAAVDVLCCTASILSLCTISVDRYVGVRHSLKYPAIMTERKAAAILALLWAVALVVSVGPLLGWKEPVPPDERFCGITEEVGYAIFSSVCSFYLPMAVIVVMYCRVYVVARSTTRSLEAGIKREPGKASEVVLRIHCRGAATSAKGYPGTQSSKGHTLRSSLSVRLLKFSREKKAAKTLAIVVGVFVLCWFPFFFVLPLGSLFPQLKPSEGVFKVIFWLGYFNSCVNPLIYPCSSREFKRAFLRLLRCQCRRRRRRLWAVYGHHWRASTGDARSDCAPSPRIAPPGAPLALTAHPGAGSADTPETQDSVSSSRKPASALREWRLLGPLQRPTTQLRAKVSSLSHKIRSGARRAETACALRSEVEAVSLNVPQDGAEAVICQAYEPGDYSNLRETDI,8.065501548756432
+COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCO)c2c1,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,4.0655015487564325
+COC(=O)CCc1ccc(OCc2oc(nc2C)-c2cccc(OC)c2)cc1,MEAMAASTSLPDPGDFDRNVPRICGVCGDRATGFHFNAMTCEGCKGFFRRSMKRKALFTCPFNGDCRITKDNRRHCQACRLKRCVDIGMMKEFILTDEEVQRKREMILKRKEEEALKDSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSGDSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFGNEIS,5.540607512240769
+COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREAIQNPGPRHPEAASIAPPGACLQQRQETSPRRRRRQQHPEDGSPQAHIRGTTGYLALEEEQQPSQQQSASEGHPESGCLPEPGAATAPGKGLPQQPPAPPDQDDSAAPSTLSLLGPTFPGLSSCSADIKDILSEAGTMQLLQQQQQQQQQQQQQQQQQQQQQQEVISEGSSSVRAREATGAPSSSKDSYLGGNSTISDSAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYASLLGGPPAVRPTPCAPLAECKGLSLDEGPGKGTEETAEYSSFKGGYAKGLEGESLGCSGSSEAGSSGTLEIPSSLSLYKSGAVDEAAAYQNRDYYNFPLALSGPPHPPPPTHPHARIKLENPSDYGSAWAAAAAQCRYGDLASLHGGSVAGPSTGSPPATASSSWHTLFTAEEGQLYGPGGGGGSSSPSDAGPVAPYGYTRPPQGLASQEGDFSASEVWYPGGVVNRVPYPSPSCVKSEMGPWMENYSGPYGDMRLDSTRDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGENSSAGSPTEDPSQKMTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,4.549999989408299
+CN1CCC2(CC1)OC(=O)c1cnc(cc21)-c1ccc(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)c(F)c1,MGAGPSLLLAALLLLLSGDGAVRCDTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKVGTASENVYVNIAHLKNSQEKYSNRLYKYDHNFVKAINAIQKSWTATTYMEYETLTLGDMIRRSGGHSRKIPRPKPAPLTAEIQQKILHLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQTPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDSPCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDDFLHYKKGIYHHTGLRDPFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGTDECAIESIAVAATPIPKL,9.0
+CC(C)c1cccc(c1)-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc(C)cn1,MRIEERKSQHLTGLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED,8.669586226650809
+C[C@]1(O)CCN(C1)c1nc(nc2n(Cc3ncccc3Cl)nnc12)N1CCOCC1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,5.0
+CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O,MNASCCLPSVQPTLPNGSEHLQAPFFSNQSSSAFCEQVFIKPEVFLSLGIVSLLENILVILAVVRNGNLHSPMYFFLCSLAVADMLVSVSNALETIMIAIVHSDYLTFEDQFIQHMDNIFDSMICISLVASICNLLAIAVDRYVTIFYALRYHSIMTVRKALTLIVAIWVCCGVCGVVFIVYSESKMVIVCLITMFFAMMLLMGTLYVHMFLFARLHVKRIAALPPADGVAPQQHSCMKGAVTITILLGVFIFCWAPFFLHLVLIITCPTNPYCICYTAHFNTYLVLIMCNSVIDPLIYAFRSLELRNTFREILCGCNGMNLG,8.096910013008056
+COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1nc(co1)C(=O)OC,MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA,5.0
+CCCOc1ccc(cc1-c1nc(CC)c(C)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1,MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKATREMVNAWFAERVHTIPVCKEGIRGHTESCSCPLQQSPRADNSAPGTPTRKISASEFDRPLRPIVVKDSEGTVSFLSDSEKKEQMPLTPPRFDHDEGDQCSRLLELVKDISSHLDVTALCHKIFLHIHGLISADRYSLFLVCEDSSNDKFLISRLFDVAEGSTLEEVSNNCIRLEWNKGIVGHVAALGEPLNIKDAYEDPRFNAEVDQITGYKTQSILCMPIKNHREEVVGVAQAINKKSGNGGTFTEKDEKDFAAYLAFCGIVLHNAQLYETSLLENKRNQVLLDLASLIFEEQQSLEVILKKIAATIISFMQVQKCTIFIVDEDCSDSFSSVFHMECEELEKSSDTLTREHDANKINYMYAQYVKNTMEPLNIPDVSKDKRFPWTTENTGNVNQQCIRSLLCTPIKNGKKNKVIGVCQLVNKMEENTGKVKPFNRNDEQFLEAFVIFCGLGIQNTQMYEAVERAMAKQMVTLEVLSYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQEKMLINGESGQAKRN,7.886056647693163
+CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c(c1)C(F)(F)F,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.920818753952375
+OCC1O[C@@]2(NC(=O)NC2=O)C(O)[C@@H](O)[C@@H]1O,MAKPLTDSEKRKQISVRGLAGLGDVAEVRKSFNRHLHFTLVKDRNVATPRDYFFALAHTVRDHLVGRWIRTQQHYYERDPKRIYYLSLEFYMGRTLQNTMVNLGLQNACDEAIYQLGLDLEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKIVNGWQVEEADDWLRYGNPWEKARPEYMLPVHFYGRVEHTPDGVKWLDTQVVLAMPYDTPVPGYKNNTVNTMRLWSAKAPNDFKLQDFNVGDYIEAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTCFETFPDKVAIQLNDTHPALSIPELMRILVDVEKVDWDKAWEITKKTCAYTNHTVLPEALERWPVSMFEKLLPRHLEIIYAINQRHLDHVAALFPGDVDRLRRMSVIEEGDCKRINMAHLCVIGSHAVNGVARIHSEIVKQSVFKDFYELEPEKFQNKTNGITPRRWLLLCNPGLADTIVEKIGEEFLTDLSQLKKLLPLVSDEVFIRDVAKVKQENKLKFSAFLEKEYKVKINPSSMFDVHVKRIHEYKRQLLNCLHVVTLYNRIKRDPAKAFVPRTVMIGGKAAPGYHMAKLIIKLVTSIGDVVNHDPVVGDRLKVIFLENYRVSLAEKVIPAADLSQQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGAENLFIFGLRVEDVEALDRKGYNAREYYDHLPELKQAVDQISSGFFSPKEPDCFKDIVNMLMHHDRFKVFADYEAYMQCQAQVDQLYRNPKEWTKKVIRNIACSGKFSSDRTITEYAREIWGVEPSDLQIPPPNIPRD,5.376750709602099
+COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc12,MWCIVLFSLLAWVYAEPTMYGEILSPNYPQAYPSEVEKSWDIEVPEGYGIHLYFTHLDIELSENCAYDSVQIISGDTEEGRLCGQRSSNNPHSPIVEEFQVPYNKLQVIFKSDFSNEERFTGFAAYYVATDINECTDFVDVPCSHFCNNFIGGYFCSCPPEYFLHDDMKNCGVNCSGDVFTALIGEIASPNYPKPYPENSRCEYQIRLEKGFQVVVTLRREDFDVEAADSAGNCLDSLVFVAGDRQFGPYCGHGFPGPLNIETKSNALDIIFQTDLTGQKKGWKLRYHGDPMPCPKEDTPNSVWEPAKAKYVFRDVVQITCLDGFEVVEGRVGATSFYSTCQSNGKWSNSKLKCQPVDCGIPESIENGKVEDPESTLFGSVIRYTCEEPYYYMENGGGGEYHCAGNGSWVNEVLGPELPKCVPVCGVPREPFEEKQRIIGGSDADIKNFPWQVFFDNPWAGGALINEYWVLTAAHVVEGNREPTMYVGSTSVQTSRLAKSKMLTPEHVFIHPGWKLLEVPEGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTSSDYNLMDGDLGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVKVEKPTADAEAYVFTPNMICAGGEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCGTYGLYTRVKNYVDWIMKTMQENSTPRED,4.301029995663981
+Cc1sc(N=NCCCSc2ccc(Cl)cc2)nc1O,MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLSVFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSYFVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVRSSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL,6.698970004336019
+CC(C(NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)NCC1CCCC(CN)C1)c1c[nH]c2ccccc12,MFPNGTASSPSSSPSPSPGSCGEGGGSRGPGAGAADGMEEPGRNASQNGTLSEGQGSAILISFIYSVVCLVGLCGNSMVIYVILRYAKMKTATNIYILNLAIADELLMLSVPFLVTSTLLRHWPFGALLCRLVLSVDAVNMFTSIYCLTVLSVDRYVAVVHPIKAARYRRPTVAKVVNLGVWVLSLLVILPIVVFSRTAANSDGTVACNMLMPEPAQRWLVGFVLYTFLMGFLLPVGAICLCYVLIIAKMRMVALKAGWQQRKRSERKITLMVMMVVMVFVICWMPFYVVQLVNVFAEQDDATVSQLSVILGYANSCANPILYGFLSDNFKRSFQRILCLSWMDNAAEEPVDYYATALKSRAYSVEDFQPENLESGGVFRNGTCTSRITTL,5.559090917934782
+CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O,MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK,3.6989700043360187
+N#Cc1cnc(NCCCc2ccncc2)nc1-n1cnc2ccccc12,MVSSQKLEKPIEMGSSEPLPIADGDRRRKKKRRGRATDSLPGKFEDMYKLTSELLGEGAYAKVQGAVSLQNGKEYAVKIIEKQAGHSRSRVFREVETLYQCQGNKNILELIEFFEDDTRFYLVFEKLQGGSILAHIQKQKHFNEREASRVVRDVAAALDFLHTKDKVSLCHLGWSAMAPSGLTAAPTSLGSSDPPTSASQVAGTTGIAHRDLKPENILCESPEKVSPVKICDFDLGSGMKLNNSCTPITTPELTTPCGSAEYMAPEVVEVFTDQATFYDKRCDLWSLGVVLYIMLSGYPPFVGHCGADCGWDRGEVCRVCQNKLFESIQEGKYEFPDKDWAHISSEAKDLISKLLVRDAKQRLSAAQVLQHPWVQGQAPEKGLPTPQVLQRNSSTMDLTLFAAEAIALNRQLSQHEENELAEEPEALADGLCSMKLSPPCKSRLARRRALAQAGRGEDRSPPTAL,5.0
+COc1ccc(Nc2nccc(n2)-c2nc3ccccc3n2C)cc1,MQSKVLLAVALWLCVETRAASVGLPSVSLDLPRLSIQKDILTIKANTTLQITCRGQRDLDWLWPNNQSGSEQRVEVTECSDGLFCKTLTIPKVIGNDTGAYKCFYRETDLASVIYVYVQDYRSPFIASVSDQHGVVYITENKNKTVVIPCLGSISNLNVSLCARYPEKRFVPDGNRISWDSKKGFTIPSYMISYAGMVFCEAKINDESYQSIMYIVVVVGYRIYDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKPFVAFGSGMESLVEATVGERVRIPAKYLGYPPPEIKWYKNGIPLESNHTIKAGHVLTIMEVSERDTGNYTVILTNPISKEKQSHVVSLVVYVPPQIGEKSLISPVDSYQYGTTQTLTCTVYAIPPPHHIHWYWQLEEECANEPSQAVSVTNPYPCEEWRSVEDFQGGNKIEVNKNQFALIEGKNKTVSTLVIQAANVSALYKCEAVNKVGRGERVISFHVTRGPEITLQPDMQPTEQESVSLWCTADRSTFENLTWYKLGPQPLPIHVGELPTPVCKNLDTLWKLNATMFSNSTNDILIMELKNASLQDQGDYVCLAQDRKTKKRHCVVRQLTVLERVAPTITGNLENQTTSIGESIEVSCTASGNPPPQIMWFKDNETLVEDSGIVLKDGNRNLTIRRVRKEDEGLYTCQACSVLGCAKVEAFFIIEGAQEKTNLEIIILVGTAVIAMFFWLLLVIILRTVKRANGGELKTGYLSIVMDPDELPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYKTKGARFRQGKDYVGAIPVDLKRRLDSITSSQSSASSGFVEEKSLSDVEEEEAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDGKDYIVLPISETLSMEEDSGLSLPTSPVSCMEEEEVCDPKFHYDNTAGISQYLQNSKRKSRPVSVKTFEDIPLEEPEVKVIPDDNQTDSGMVLASEELKTLEDRTKLSPSFGGMVPSKSRESVASEGSNQTSGYQSGYHSDDTDTTVYSSEEAELLKLIEIGVQTGSTAQILQPDSGTTLSSPPV,4.356547323513812
+CN1CCN(CC1)C(=S)C(=O)Nc1ccc(Br)cc1,MEYETSLKCLDEIRCVNNVKYMETEDLTDFNKKSAYYICKEIYEKQLSNENGYVVIGLSGGKTPIDVYKNMCAIKDIKIDKNKLIFFIIDERYKNDDHKFSNYNNIKFLFDELNINKETQLYKPDTKKDLVSCIRDYNEQIKSMIEKYKKIDIVILGMGSDFHIASLFPNVYYNIYMNNYQNNYIYEDNETIRSLNADNNVNLSLLNEQVYFTTTNNFDVRKRITVSLNLLSNSTSKIFLLNTADKLNLWKNMLLNFYVNPNYNLYPAFKMIDSSNTTVIACGHKNYSKMLEDLYVQKDEALSPISNNNVENKNELLTIVIFGCSGDLAKKKIYPALFKLFCNNLLPKNIIIIGFARTGQDFESFFNKIAIYLKISLNSYKNLSVFEKAERLNSFKSKCRYFIGNYLSPESFENFDVYITQEERIALGCCGQKGNEKHKQVNVTSQFPNNHTSINIINNIDNGCESPMLTDSPKRYPCSSSYSSTSGTAVCPYSSQHDVKPSNNGCPYLSSQANTSDSSGCPYISYHTNKSGHLGCPYTITRMLYLALPPHVFVSTLQNYKKYCLNKNRINKILLEKPFGKDLESFKILSKQILETFPEKNIYRIDHYLGKDMVSGLLKLKFTNIFLLSLMNRHFIKCIKITLKETKGVYGRGQYFDPYGIIRDVMQNHMLQLLALITMEHPTDLNDKSIQNEKIKILKSIASIKLEDTVIGQYVKSNNDDTNNNINSNISENASIDKSKINHSYHDDPHVDPNSITPTFCACVLYINSINWHGVPIILKAGKGLNNDICEIKIQFHNIMGSSDESMYNNEFVIILQPVEGIYLKLMIKKMGSEEMEEVQLNLSLNENNNKAYVPEAYETLLSECYKGYKRKFISDEELYESWRIFTPLLNELQEKHIKPLSYPFGSSGPQEAYDLVRKYYNYGKNYATTAKFCRKSSYYDDSLFDNMRE,4.168130225719498
+NC(=O)c1cc(sc1Nc1cccc(n1)C(F)(F)F)-c1ccccc1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,6.050122295963125
+Cc1cc(N2CCN(CC2)C(=O)c2ccco2)n2nc(cc2n1)-c1cccc(Cl)c1,MDREPVTVRSYANIAIIKYWGKKKEKEMVPATSSISLTLENMYTETTLSPLPANVTADEFYINGQLQNEVEHAKMSKIIDRYRPAGEGFVRIDTQNNMPTAAGLSSSSSGLSALVKACNAYFKLGLDRSQLAQEAKFASGSSSRSFYGPLGAWDKDSGEIYPVETDLKLAMIMLVLEDKKKPISSRDGMKLCVETSTTFDDWVRQSEKDYQDMLIYLKENDFAKIGELTEKNALAMHATTKTASPAFSYLTDASYEAMDFVRQLREKGEACYFTMDAGPNVKVFCQEKDLEHLSEIFGQRYRLIVSKTKDLSQDDCC,2.0000434316198072
+C[N+]1(CC2CC2)CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O,MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA,6.300162274132754
+FC(F)(F)Oc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,4.698970004336019
+Cc1cc(no1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1cccc(Oc2ccccc2)c1,APITAYAQQTRGLLGCIITGLTGRDKNQVEGEVQIVSTAAQTFLATCINGVCWTVYHGAGTRTIASSKGPVIQMYTNVDQDLVGWPAPQGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDGRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVEGLETTMRSPVFSDNSSPPAVPQSYQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGSPITYSTYGKFLADGGCSGSAYDIIICDECHSTDATSILGIGTVLDQAETAGARLTVLATATPPGSVTVPHPNIEEVALSTTGEIPFYGKAIPLEAIKGGRHLIFCHSKKKCDELAAKLVALGVNAVAYYRGLDVSVIPASGDVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLEFWEGVFTGLTHIDAHFLSQTKQSGENLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHGPTPLLYRLGAVQNEITLTHPITKYIMTCMSADLEVVT,5.577738549186397
+COc1cccc(Oc2ccc(cc2)\N=c2/[nH]c(=O)n(C[C@H](C)C(O)=O)c(=O)n2Cc2ccc(C)cc2)n1,MNCISDFFTYETTKSVVVKSWTIGIINRVVQLLIISYFVGWVFLHEKAYQVRDTAIESSVVTKVKGSGLYANRVMDVSDYVTPPQGTSVFVIITKMIVTENQMQGFCPESEEKYRCVSDSQCGPERLPGGGILTGRCVNYSSVLRTCEIQGWCPTEVDTVETPIMMEAENFTIFIKNSIRFPLFNFEKGNLLPNLTARDMKTCRFHPDKDPFCPILRVGDVVKFAGQDFAKLARTGGVLGIKIGWVCDLDKAWDQCIPKYSFTRLDSVSEKSSVSPGYNFRFAKYYKMENGSEYRTLLKAFGIRFDVLVYGNAGKFNIIPTIISSVAAFTSVGVGTVLCDIILLNFLKGADQYKAKKFEEVNETTLKIAALTNPVYPSDQTTAEKQSTDSGAFSIGH,8.0
+CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3O)C(=O)NC3CCCC3)ncc2N(C)C1=O,MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS,8.229147988357855
+CN1CCc2ccccc2Cc2c[nH]c3cccc(C1)c23,MRTLNTSAMDGTGLVVERDFSVRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPFGSFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFRYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTSPSDGNATSLAETIDNCDSSLSRTYAISSSVISFYIPVAIMIVTYTRIYRIAQKQIRRIAALERAAVHAKNCQTTTGNGKPVECSQPESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFILNCILPFCGSGETQPFCIDSNTFDVFVWFGWANSSLNPIIYAFNADFRKAFSTLLGCYRLCPATNNAIETVSINNNGAAMFSSHHEPRGSISKECNLVYLIPHAVGSSEDLKKEEAAGIARPLEKLSPALSVILDYDTDVSLEKIQPITQNGQHPT,5.0
+CC(=O)C1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)Nc1cccc(C)c1,MELLKLNRSVQGTGPGPGASLCRPGAPLLNSSSVGNLSCEPPRIRGAGTRELELAIRITLYAVIFLMSVGGNMLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIVATWLLSGLLMVPYPVYTVVQPVGPRVLQCVHRWPSARVRQTWSVLLLLLLFFIPGVVMAVAYGLISRELYLGLRFDGDSDSDSQSRVRNQGGLPGAVHQNGRCRPETGAVGEDSDGCYVQLPRSRPALELTALTAPGPGSGSRPTQAKLLAKKRVVRMLLVIVVLFFLCWLPVYSANTWRAFDGPGAHRALSGAPISFIHLLSYASACVNPLVYCFMHRRFRQACLETCARCCPRPPRARPRALPDEDPPTPSIASLSRLSYTTISTLGPG,5.161150909262744
+CCN1c2nc(OC)ccc2N(C)C(=O)c2cccnc12,PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI,7.3979400086720375
+OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(F)c1,MPRAPAPLYACLLGLCALLPRLAGLNICTSGSATSCEECLLIHPKCAWCSKEDFGSPRSITSRCDLRANLVKNGCGGEIESPASSFHVLRSLPLSSKGSGSAGWDVIQMTPQEIAVNLRPGDKTTFQLQVRQVEDYPVDLYYLMDLSLSMKDDLDNIRSLGTKLAEEMRKLTSNFRLGFGSFVDKDISPFSYTAPRYQTNPCIGYKLFPNCVPSFGFRHLLPLTDRVDSFNEEVRKQRVSRNRDAPEGGFDAVLQAAVCKEKIGWRKDALHLLVFTTDDVPHIALDGKLGGLVQPHDGQCHLNEANEYTASNQMDYPSLALLGEKLAENNINLIFAVTKNHYMLYKNFTALIPGTTVEILDGDSKNIIQLIINAYNSIRSKVELSVWDQPEDLNLFFTATCQDGVSYPGQRKCEGLKIGDTASFEVSLEARSCPSRHTEHVFALRPVGFRDSLEVGVTYNCTCGCSVGLEPNSARCNGSGTYVCGLCECSPGYLGTRCECQDGENQSVYQNLCREAEGKPLCSGRGDCSCNQCSCFESEFGKIYGPFCECDNFSCARNKGVLCSGHGECHCGECKCHAGYIGDNCNCSTDISTCRGRDGQICSERGHCLCGQCQCTEPGAFGEMCEKCPTCPDACSTKRDCVECLLLHSGKPDNQTCHSLCRDEVITWVDTIVKDDQEAVLCFYKTAKDCVMMFTYVELPSGKSNLTVLREPECGNTPNAMTILLAVVGSILLVGLALLAIWKLLVTIHDRREFAKFQSERSRARYEMASNPLYRKPISTHTVDFTFNKFNKSYNGTVD,8.522878745280337
+Cc1ccc(NC(=O)c2cccc(c2)-n2cc(NC(=O)Nc3cccc(F)c3)cn2)cn1,MSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEERTKNGVIRGQPSPLGAAVINGSQHPSSSSSVNDVSSMSTDPTLASDTDSSLEAAAGPLGCCR,6.185086818724926
+CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(O)=O)NC1=O,MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA,6.540607512240769
+CCN1CCC[C@H](C1)c1cccc(O)c1,MPWAVGRRWAWITLFLTIVAVLIQAVWLWLGTQSFVFQREEIAQLARQYAGLDHELAFSRLIVELRRLHPGHVLPDEELQWVFVNAGGWMGAMCLLHASLSEYVLLFGTALGSHGHSGRYWAEISDTIISGTFHQWREGTTKSEVYYPGETVVHGPGEATAVEWGPNTWMVEYGRGVIPSTLAFALSDTIFSTQDFLTLFYTLRAYARGLRLELTTYLFGQDP,5.987162775294828
+CCOc1cc(-c2ccc(nc2)N2CCC(CN3CCN(CC)CC3)(CC2)NC(=O)OC)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYRSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,6.33913452199613
+COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1,MRELVNIPLVHILTLVAFSGTEKLPKAPVITTPLETVDALVEEVATFMCAVESYPQPEISWTRNKILIKLFDTRYSIRENGQLLTILSVEDSDDGIYCCTANNGVGGAVESCGALQVKMKPKITRPPINVKIIEGLKAVLPCTTMGNPKPSVSWIKGDSPLRENSRIAVLESGSLRIHNVQKEDAGQYRCVAKNSLGTAYSKVVKLEVEVFARILRAPESHNVTFGSFVTLHCTATGIPVPTITWIENGNAVSSGSIQESVKDRVIDSRLQLFITKPGLYTCIATNKHGEKFSTAKAAATISIAEWSKPQKDNKGYCAQYRGEVCNAVLAKDALVFLNTSYADPEEAQELLVHTAWNELKVVSPVCRPAAEALLCNHIFQECSPGVVPTPIPICREYCLAVKELFCAKEWLVMEEKTHRGLYRSEMHLLSVPECSKLPSMHWDPTACARLPHLDYNKENLKTFPPMTSSKPSVDIPNLPSSSSSSFSVSPTYSMTVIISIMSSFAIFVLLTITTLYCCRRRKQWKNKKRESAAVTLTTLPSELLLDRLHPNPMYQRMPLLLNPKLLSLEYPRNNIEYVRDIGEGAFGRVFQARAPGLLPYEPFTMVAVKMLKEEASADMQADFQREAALMAEFDNPNIVKLLGVCAVGKPMCLLFEYMAYGDLNEFLRSMSPHTVCSLSHSDLSMRAQVSSPGPPPLSCAEQLCIARQVAAGMAYLSERKFVHRDLATRNCLVGENMVVKIADFGLSRNIYSADYYKANENDAIPIRWMPPESIFYNRYTTESDVWAYGVVLWEIFSYGLQPYYGMAHEEVIYYVRDGNILSCPENCPVELYNLMRLCWSKLPADRPSFTSIHRILERMCERAEGTVSV,7.886056647693163
+Cc1csc(n1)-c1cc(cc2c3ccc(cc3[nH]c12)C(=O)N1CCOCC1)-c1c(C)noc1C,MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF,5.301029995663981
+Oc1cc2cccc(=O)c(O)c2c(O)c1O,MAGAASPCANGCGPGAPSDAEVLHLCRSLEVGTVMTLFYSKKSQRPERKTFQVKLETRQITWSRGADKIEGAIDIREIKEIRPGKTSRDFDRYQEDPAFRPDQSHCFVILYGMEFRLKTLSLQATSEDEVNMWIKGLTWLMEDTLQAPTPLQIERWLRKQFYSVDRNREDRISAKDLKNMLSQVNYRVPNMRFLRERLTDLEQRSGDITYGQFAQLYRSLMYSAQKTMDLPFLEASTLRAGERPELCRVSLPEFQQFLLDYQGELWAVDRLQVQEFMLSFLRDPLREIEEPYFFLDEFVTFLFSKENSVWNSQLDAVCPDTMNNPLSHYWISSSHNTYLTGDQFSSESSLEAYARCLRMGCRCIELDCWDGPDGMPVIYHGHTLTTKIKFSDVLHTIKEHAFVASEYPVILSIEDHCSIAQQRNMAQYFKKVLGDTLLTKPVEISADGLPSPNQLKRKILIKHKKLAEGSAYEEVPTSMMYSENDISNSIKNGILYLEDPVNHEWYPHYFVLTSSKIYYSEETSSDQGNEDEEEPKEVSSSTELHSNEKWFHGKLGAGRDGRHIAERLLTEYCIETGAPDGSFLVRESETFVGDYTLSFWRNGKVQHCRIHSRQDAGTPKFFLTDNLVFDSLYDLITHYQQVPLRCNEFEMRLSEPVPQTNAHESKEWYHASLTRAQAEHMLMRVPRDGAFLVRKRNEPNSYAISFRAEGKIKHCRVQQEGQTVMLGNSEFDSLVDLISYYEKHPLYRKMKLRYPINEEALEKIGTAEPDYGALYEGRNPGFYVEANPMPTFKCAVKALFDYKAQREDELTFTKSAIIQNVEKQEGGWWRGDYGGKKQLWFPSNYVEEMVNPVALEPEREHLDENSPLGDLLRGVLDVPACQIAIRPEGKNNRLFVFSISMASVAHWSLDVAADSQEELQDWVKKIREVAQTADARLTEGKIMERRKKIALELSELVVYCRPVPFDEEKIGTERACYRDMSSFPETKAEKYVNKAKGKK,4.679791379441756
+CNC1CCN(CC1)c1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OC)c(F)c2)c(=O)n1C,MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTLPRQATPGVPAQQSPSM,7.0
+CCO[C@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1,MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA,5.301029995663981
+Cn1cc(\C=C\C(=O)c2cccc(F)c2)cc1\C=C\C(=O)NO,MAASGEGVSLPSPAGGEDAHRRRVSYFYEPSIGDYYYGQGHPMKPHRIRMAHSLVVHYGLHRLLELSRPYPASEADIRRFHSDDYVAFLASATGNPGVLDPRAIKRFNVGEDCPVFDGLFPFCQASAGGSIGAAVKLNRGDADITVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKFHRRVLYVDIDVHHGDGVEEAFFTTNRVMTVSFHKYGDFFPGTGHITDVGAAEGKHYALNVPLSDGIDDTTFRGLFQCIIKKVMEVYQPDVVVLQCGADSLAGDRLGCFNLSVKGHADCLRFLRSYNVPMMVLGGGGYTIRNVARCWCYETAVAVGVEPDNKLPYNDYYEYFGPDYTLHIQPKSVENLNTTKDLENIKNMILENLSKIEHVPSTQFHDRPSDPEAPEEKEEDMDKRPPQRSRLWSGGAYDSDTEDPDSLKSEGKDVTANFQMKDEPKDDL,4.411168274405792
+CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=NNC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,6.187086643357144
+Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(ccc12)-n1cnnc1,PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLXKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVL,5.585026652029182
+COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CN[C@H]3C[C@](C)(O)C3)c(OC)n2)c(cc1CNCCC(O)=O)C(F)(F)F,FTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYNKINQRILVVDPVTSEHELTCQAEGYPKAEVIWTSSDHQVLSGKTTTTNSKREEKLFNVTSTLRINTTTNEIFYCTFRRLDPEENHTAELVIPELPLAHPPNER,8.0
+NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1Cl,MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPMDYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE,8.309803919971486
+CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(Cc3c2)c2ncc(cn2)C(F)(F)F)cc1,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.0
+CN1[C@H](CO)C(=O)N2[C@H](C[C@]3([C@@H]2Nc2ccccc32)[C@]23C[C@H]4N([C@H]2Nc2ccccc32)C(=O)[C@@H](CO)N(C)C4=O)C1=O,MAAAAGAAAAAAAEGEAPAEMGALLLEKETRGATERVHGSLGDTPRSEETLPKATPDSLEPAGPSSPASVTVTVGDEGADTPVGATPLIGDESENLEGDGDLRGGRILLGHATKSFPSSPSKGGSCPSRAKMSMTGAGKSPPSVQSLAMRLLSMPGAQGAAAAGSEPPPATTSPEGQPKVHRARKTMSKPGNGQPPVPEKRPPEIQHFRMSDDVHSLGKVTSDLAKRRKLNSGGGLSEELGSARRSGEVTLTKGDPGSLEEWETVVGDDFSLYYDSYSVDERVDSDSKSEVEALTEQLSEEEEEEEEEEEEEEEEEEEEEEEEDEESGNQSDRSGSSGRRKAKKKWRKDSPWVKPSRKRRKREPPRAKEPRGVNGVGSSGPSEYMEVPLGSLELPSEGTLSPNHAGVSNDTSSLETERGFEELPLCSCRMEAPKIDRISERAGHKCMATESVDGELSGCNAAILKRETMRPSSRVALMVLCETHRARMVKHHCCPGCGYFCTAGTFLECHPDFRVAHRFHKACVSQLNGMVFCPHCGEDASEAQEVTIPRGDGVTPPAGTAAPAPPPLSQDVPGRADTSQPSARMRGHGEPRRPPCDPLADTIDSSGPSLTLPNGGCLSAVGLPLGPGREALEKALVIQESERRKKLRFHPRQLYLSVKQGELQKVILMLLDNLDPNFQSDQQSKRTPLHAAAQKGSVEICHVLLQAGANINAVDKQQRTPLMEAVVNNHLEVARYMVQRGGCVYSKEEDGSTCLHHAAKIGNLEMVSLLLSTGQVDVNAQDSGGWTPIIWAAEHKHIEVIRMLLTRGADVTLTDNEENICLHWASFTGSAAIAEVLLNARCDLHAVNYHGDTPLHIAARESYHDCVLLFLSRGANPELRNKEGDTAWDLTPERSDVWFALQLNRKLRLGVGNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLDPHPELLPELGSLPPVNT,4.301029995663981
+CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C,MGCIKSKENKSPAIKYRPENTPEPVSTSVSHYGAEPTTVSPCPSSSAKGTAVNFSSLSMTPFGGSSGVTPFGGASSSFSVVPSSYPAGLTGGVTIFVALYDYEARTTEDLSFKKGERFQIINNTEGDWWEARSIATGKNGYIPSNYVAPADSIQAEEWYFGKMGRKDAERLLLNPGNQRGIFLVRESETTKGAYSLSIRDWDEIRGDNVKHYKIRKLDNGGYYITTRAQFDTLQKLVKHYTEHADGLCHKLTTVCPTVKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTKVAIKTLKPGTMMPEAFLQEAQIMKKLRHDKLVPLYAVVSEEPIYIVTEFMSKGSLLDFLKEGDGKYLKLPQLVDMAAQIADGMAYIERMNYIHRDLRAANILVGENLVCKIADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILQTELVTKGRVPYPGMVNREVLEQVERGYRMPCPQGCPESLHELMNLCWKKDPDERPTFEYIQSFLEDYFTATEPQYQPGENL,6.920818753952375
+N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12,MSVLGEYERHCDSINSDFGSESGGCGDSSPGPSASQGPRAGGGAAEQEELHYIPIRVLGRGAFGEATLYRRTEDDSLVVWKEVDLTRLSEKERRDALNEIVILALLQHDNIIAYYNHFMDNTTLLIELEYCNGGNLYDKILRQKDKLFEEEMVVWYLFQIVSAVSCIHKAGILHRDIKTLNIFLTKANLIKLGDYGLAKKLNSEYSMAETLVGTPYYMSPELCQGVKYNFKSDIWAVGCVIFELLTLKRTFDATNPLNLCVKIVQGIRAMEVDSSQYSLELIQMVHSCLDQDPEQRPTADELLDRPLLRKRRREMEEKVTLLNAPTKRPRSSTVTEAPIAVVTSRTSEVYVWGGGKSTPQKLDVIKSGCSARQVCAGNTHFAVVTVEKELYTWVNMQGGTKLHGQLGHGDKASYRQPKHVEKLQGKAIRQVSCGDDFTVCVTDEGQLYAFGSDYYGCMGVDKVAGPEVLEPMQLNFFLSNPVEQVSCGDNHVVVLTRNKEVYSWGCGEYGRLGLDSEEDYYTPQKVDVPKALIIVAVQCGCDGTFLLTQSGKVLACGLNEFNKLGLNQCMSGIINHEAYHEVPYTTSFTLAKQLSFYKIRTIAPGKTHTAAIDERGRLLTFGCNKCGQLGVGNYKKRLGINLLGGPLGGKQVIRVSCGDEFTIAATDDNHIFAWGNGGNGRLAMTPTERPHGSDICTSWPRPIFGSLHHVPDLSCRGWHTILIVEKVLNSKTIRSNSSGLSIGTVFQSSSPGGGGGGGGGEEEDSQQESETPDPSGGFRGTMEADRGMEGLISPTEAMGNSNGASSSCPGWLRKELENAEFIPMPDSPSPLSAAFSESEKDTLPYEELQGLKVASEAPLEHKPQVEASSPRLNPAVTCAGKGTPLTPPACACSSLQVEVERLQGLVLKCLAEQQKLQQENLQIFTQLQKLNKKLEGGQQVGMHSKGTQTAKEEMEMDPKPDLDSDSWCLLGTDSCRPSL,5.0
+COc1cc(ccc1-c1nccc2cc(ccc12)S(=O)(=O)Nc1ccncn1)-c1cccc(F)c1,MANFLLPRGTSSFRRFTRESLAAIEKRMAEKQARGSTTLQESREGLPEEEAPRPQLDLQASKKLPDLYGNPPQELIGEPLEDLDPFYSTQKTFIVLNKGKTIFRFSATNALYVLSPFHPIRRAAVKILVHSLFNMLIMCTILTNCVFMAQHDPPPWTKYVEYTFTAIYTFESLVKILARGFCLHAFTFLRDPWNWLDFSVIIMAYTTEFVDLGNVSALRTFRVLRALKTISVISGLKTIVGALIQSVKKLADVMVLTVFCLSVFALIGLQLFMGNLRHKCVRNFTALNGTNGSVEADGLVWESLDLYLSDPENYLLKNGTSDVLLCGNSSDAGTCPEGYRCLKAGENPDHGYTSFDSFAWAFLALFRLMTQDCWERLYQQTLRSAGKIYMIFFMLVIFLGSFYLVNLILAVVAMAYEEQNQATIAETEEKEKRFQEAMEMLKKEHEALTIRGVDTVSRSSLEMSPLAPVNSHERRSKRRKRMSSGTEECGEDRLPKSDSEDGPRAMNHLSLTRGLSRTSMKPRSSRGSIFTFRRRDLGSEADFADDENSTAGESESHHTSLLVPWPLRRTSAQGQPSPGTSAPGHALHGKKNSTVDCNGVVSLLGAGDPEATSPGSHLLRPVMLEHPPDTTTPSEEPGGPQMLTSQAPCVDGFEEPGARQRALSAVSVLTSALEELEESRHKCPPCWNRLAQRYLIWECCPLWMSIKQGVKLVVMDPFTDLTITMCIVLNTLFMALEHYNMTSEFEEMLQVGNLVFTGIFTAEMTFKIIALDPYYYFQQGWNIFDSIIVILSLMELGLSRMSNLSVLRSFRLLRVFKLAKSWPTLNTLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKNYSELRDSDSGLLPRWHMMDFFHAFLIIFRILCGEWIETMWDCMEVSGQSLCLLVFLLVMVIGNLVVLNLFLALLLSSFSADNLTAPDEDREMNNLQLALARIQRGLRFVKRTTWDFCCGLLRQRPQKPAALAAQGQLPSCIATPYSPPPPETEKVPPTRKETRFEEGEQPGQGTPGDPEPVCVPIAVAESDTDDQEEDEENSLGTEEESSKQQESQPVSGGPEAPPDSRTWSQVSATASSEAEASASQADWRQQWKAEPQAPGCGETPEDSCSEGSTADMTNTAELLEQIPDLGQDVKDPEDCFTEGCVRRCPCCAVDTTQAPGKVWWRLRKTCYHIVEHSWFETFIIFMILLSSGALAFEDIYLEERKTIKVLLEYADKMFTYVFVLEMLLKWVAYGFKKYFTNAWCWLDFLIVDVSLVSLVANTLGFAEMGPIKSLRTLRALRPLRALSRFEGMRVVVNALVGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFGRCINQTEGDLPLNYTIVNNKSQCESLNLTGELYWTKVKVNFDNVGAGYLALLQVATFKGWMDIMYAAVDSRGYEEQPQWEYNLYMYIYFVIFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPLNKYQGFIFDIVTKQAFDVTIMFLICLNMVTMMVETDDQSPEKINILAKINLLFVAIFTGECIVKLAALRHYYFTNSWNIFDFVVVILSIVGTVLSDIIQKYFFSPTLFRVIRLARIGRILRLIRGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYSIFGMANFAYVKWEAGIDDMFNFQTFANSMLCLFQITTSAGWDGLLSPILNTGPPYCDPTLPNSNGSRGDCGSPAVGILFFTTYIIISFLIVVNMYIAIILENFSVATEESTEPLSEDDFDMFYEIWEKFDPEATQFIEYSVLSDFADALSEPLRIAKPNQISLINMDLPMVSGDRIHCMDILFAFTKRVLGESGEMDALKIQMEEKFMAANPSKISYEPITTTLRRKHEEVSAMVIQRAFRRHLLQRSLKHASFLFRQQAGSGLSEEDAPEREGLIAYVMSENFSRPLGPPSSSSISSTSFPPSYDSVTRATSDNLQVRGSDYSHSEDLADFPPSPDRDRESIV,4.522878745280337
+COCCCCn1cc([C@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2nccc(C)c12,MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR,7.337242168318426
+CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O,MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLMKEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFFFKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRPEPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITKNFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC,3.3010299956639813
+CC1=C(C(C(C#N)C(SCC(=O)Nc2nccs2)=N1)c1ccc(Cl)cc1)C(=O)OCC=C,MSSKSQLTYTARASKHPNALAKRLFEIAEAKKTNVTVSADVTTTKELLDLADRLGPYIAVIKTHIDILSDFSDETIEGLKALAQKHNFLIFEDRKFIDIGNTVQKQYHRGTLRISEWAHIINCSILPGEGIVEALAQTASAPDFSYGPERGLLILAEMTSKGSLATGQYTTSSVDYARKYKNFVMGFVSTRSLGEVQSEVSSPSDEEDFVVFTTGVNISSKGDKLGQQYQTPASAIGRGADFIIAGRGIYAAPDPVQAAQQYQKEGWEAYLARVGGN,4.224535190654261
+CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)OC(C)(C)C)ncnc12)N1CCC(C)CC1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,6.42021640338319
+NC(=N)c1ccc(\C=C2\CCCCCC\C(=C/c3ccc(cc3)C(N)=N)C2=O)cc1,MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE,6.455931955649724
+COc1ccc(cc1)S(=O)(=O)N[C@@H](CNc1nc(C)nc(N2CCC(CC2)c2ccc3CCCNc3n2)c1C)C(O)=O,MVALPMVLVLLLVLSRGESELDAKIPSTGDATEWRNPHLSMLGSCQPAPSCQKCILSHPSCAWCKQLNFTASGEAEARRCARREELLARGCPLEELEEPRGQQEVLQDQPLSQGARGEGATQLAPQRVRVTLRPGEPQQLQVRFLRAEGYPVDLYYLMDLSYSMKDDLERVRQLGHALLVRLQEVTHSVRIGFGSFVDKTVLPFVSTVPSKLRHPCPTRLERCQSPFSFHHVLSLTGDAQAFEREVGRQSVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGKLGGIFMPSDGHCHLDSNGLYSRSTEFDYPSVGQVAQALSAANIQPIFAVTSAALPVYQELSKLIPKSAVGELSEDSSNVVQLIMDAYNSLSSTVTLEHSSLPPGVHISYESQCEGPEKREGKAEDRGQCNHVRINQTVTFWVSLQATHCLPEPHLLRLRALGFSEELIVELHTLCDCNCSDTQPQAPHCSDGQGHLQCGVCSCAPGRLGRLCECSVAELSSPDLESGCRAPNGTGPLCSGKGHCQCGRCSCSGQSSGHLCECDDASCERHEGILCGGFGRCQCGVCHCHANRTGRACECSGDMDSCISPEGGLCSGHGRCKCNRCQCLDGYYGALCDQCPGCKTPCERHRDCAECGAFRTGPLATNCSTACAHTNVTLALAPILDDGWCKERTLDNQLFFFLVEDDARGTVVLRVRPQEKGADHTQAIVLGCVGGIVAVGLGLVLAYRLSVEIYDRREYSRFEKEQQQLNWKQDSNPLYKSAITTTINPRFQEADSPTL,8.0
+CN(C)C\C=C\C(=O)N1CCC[C@H](C1)n1nc(C(=O)Nc2nc3cc(ccc3o2)-c2cccs2)c2c(N)ncnc12,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,9.109578981199085
+COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(nc3)C3(C)NC(=O)NC3=O)C(=O)c2c1,MSTESMIRDVELAEEALPKKTGGPQGSRRCLFLSLFSFLIVAGATTLFCLLHFGVIGPQREEFPRDLSLISPLAQAVRSSSRTPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEGAEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL,6.56431486205837
+CCCNC(=O)c1nnc2c(cccc2c1N)-c1cncc(c1)C(=O)N1CCC1,MWRVRKRGYFGIWSFPLIIAAVCAQSVNDPSNMSLVKETVDRLLKGYDIRLRPDFGGPPVAVGMNIDIASIDMVSEVNMDYTLTMYFQQAWRDKRLSYNVIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGDDNAVTGVTKIELPQFSIVDYKLITKKVVFSTGSYPRLSLSFKLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFMALLEYALVNYIFFGRGPQRQKKAAEKAASANNEKMRLDVNKIFYKDIKQNGTQYRSLWDPTGNLSPTRRTTNYDFSLYTMDPHENILLSTLEIKNEMATSEAVMGLGDPRSTMLAYDASSIQYRKAGLPRHSFGRNALERHVAQKKSRLRRRASQLKITIPDLTDVNAIDRWSRIFFPVVFSFFNIVYWLYYVN,6.410050398674292
+OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,MAPNTSTMDEAGLPAERDFSFRILTACFLSLLILSTLLGNTLVCAAVIRFRHLRSKVTNFFVISLAVSDLLVAVLVMPWKAVAEIAGFWPLGPFCNIWVAFDIMCSTASILNLCVISVDRYWAISSPFQYERKMTPKAAFILISVAWTLSVLISFIPVQLSWHKAKPTWPLDGNFTSLEDTEDDNCDTRLSRTYAISSSLISFYIPVAIMIVTYTSIYRIAQKQIRRISALERAAVHAKNCQTTAGNGNPVECAQSESSFKMSFKRETKVLKTLSVIMGVFVCCWLPFFISNCMVPFCGSEETQPFCIDSITFDVFVWFGWANSSLNPIIYAFNADFQKAFSTLLGCYRLCPTTNNAIETVSINNNGAVVFSSHHEPRGSISKDCNLVYLIPHAVGSSEDLKKEEAGGIAKPLEKLSPALSVILDYDTDVSLEKIQPVTHSGQHST,7.920818753952375
+COCC1(CCC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,6.474955192963154
+COCC1(CN(C1)C(=O)N[S@@]1(=O)=NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]4CC[C@H]4[C@@H](OC)\C=C\C[C@H](C)C1)c3c2)OC,EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG,10.366531544420413
+OC[C@H]1NC[C@@H](O)[C@@H]1O,MAKKKFSALEISLIVLFIIVTAIAIALVTVLATKVPAVEEIKSPTPTSNSTPTSTPTSTSTPTSTSTPSPGKCPPEQGEPINERINCIPEQHPTKAICEERGCCWRPWNNTVIPWCFFADNHGYNAESITNENAGLKATLNRIPSPTLFGEDIKSVILTTQTQTGNRFRFKITDPNNKRYEVPHQFVKEETGIPAADTLYDVQVSENPFSIKVIRKSNNKVLCDTSVGPLLYSNQYLQISTRLPSEYIYGFGGHIHKRFRHDLYWKTWPIFTRDEIPGDNNHNLYGHQTFFMGIGDTSGKSYGVFLMNSNAMEVFIQPTPIITYRVTGGILDFYIFLGDTPEQVVQQYQEVHWRPAMPAYWNLGFQLSRWNYGSLDTVSEVVRRNREAGIPYDAQVTDIDYMEDHKEFTYDRVKFNGLPEFAQDLHNHGKYIIILDPAISINKRANGAEYQTYVRGNEKNVWVNESDGTTPLIGEVWPGLTVYPDFTNPQTIEWWANECNLFHQQVEYDGLWIDMNEVSSFIQGSLNLKGVLLIVLNYPPFTPGILDKVMYSKTLCMDAVQHWGKQYDVHSLYGYSMAIATEQAVERVFPNKRSFILTRSTFGGSGRHANHWLGDNTASWEQMEWSITGMLEFGIFGMPLVGATSCGFLADTTEELCRRWMQLGAFYPFSRNHNAEGYMEQDPAYFGQDSSRHYLTIRYTLLPFLYTLFYRAHMFGETVARPFLYEFYDDTNSWIEDTQFLWGPALLITPVLRPGVENVSAYIPNATWYDYETGIKRPWRKERINMYLPGDKIGLHLRGGYIIPTQEPDVTTTASRKNPLGLIVALDDNQAAKGELFWDDGESKDSIEKKMYILYTFSVSNNELVLNCTHSSYAEGTSLAFKTIKVLGLREDVRSITVGENDQQMATHTNFTFDSANKILSITALNFNLAGSFIVRWCRTFSDNEKFTCYPDVGTATEGTCTQRGCLWQPVSGLSNVPPYYFPPENNPYTLTSIQPLPTGITAELQLNPPNARIKLPSNPISTLRVGVKYHPNDMLQFKIYDAQHKRYEVPVPLNIPDTPTSSNERLYDVEIKENPFGIQVRRRSSGKLIWDSRLPGFGFNDQFIQISTRLPSNYLYGFGEVEHTAFKRDLNWHTWGMFTRDQPPGYKLNSYGFHPYYMALENEGNAHGVLLLNSNGMDVTFQPTPALTYRTIGGILDFYMFLGPTPEIATRQYHEVIGFPVMPPYWALGFQLCRYGYRNTSEIEQLYNDMVAANIPYDVQYTDINYMERQLDFTIGERFKTLPEFVDRIRKDGMKYIVILAPAISGNETQPYPAFERGIQKDVFVKWPNTNDICWPKVWPDLPNVTIDETITEDEAVNASRAHVAFPDFFRNSTLEWWAREIYDFYNEKMKFDGLWIDMNEPSSFGIQMGGKVLNECRRMMTLNYPPVFSPELRVKEGEGASISEAMCMETEHILIDGSSVLQYDVHNLYGWSQVKPTLDALQNTTGLRGIVISRSTYPTTGRWGGHWLGDNYTTWDNLEKSLIGMLELNLFGIPYIGADICGVFHDSGYPSLYFVGIQVGAFYPYPRESPTINFTRSQDPVSWMKLLLQMSKKVLEIRYTLLPYFYTQMHEAHAHGGTVIRPLMHEFFDDKETWEIYKQFLWGPAFMVTPVVEPFRTSVTGYVPKARWFDYHTGADIKLKGILHTFSAPFDTINLHVRGGYILPCQEPARNTHLSRQNYMKLIVAADDNQMAQGTLFGDDGESIDTYERGQYTSIQFNLNQTTLTSTVLANGYKNKQEMRLGSIHIWGKGTLRISNANLVYGGRKHQPPFTQEEAKETLIFDLKNMNVTLDEPIQITWS,5.236572006437062
+Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNENVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENRKPLQLILVNTIPALAYKSSQLQVGQKKNSQEDAEQTVDDCSMVTLGKQQSEENCTDNIETVNEKVSCV,6.71669877129645
+NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1,MGTNGGVIAEQSMEIETNENPDKVEEPVVRRKRVTRRRHRRIHSKNNCLTPPNSDDDPQMSTPDDPVIHSPPSIGAAPGMNGYHGSGVKLEESSGACGSPDDGLLDSSEESRRRQKTCRVCGDHATGYNFNVITCESCKAFFRRNALRPKEFKCPYSEDCEINSVSRRFCQKCRLRKCFTVGMKKEWILNEEQLRRRKNSRLNNTGTCNKRSQPGNQQSPQGPNQQPHLSPHHPGVAIYPPQPQRPLTINPMDNQMMHHMQANRPNAMPQLISPPGAQPYPLTSPVGSSASDSPPNRSLTMMHNGEKSPDGYDPNIMAHRAPPPSFNNRPKMDSGQVVLSTEEYKQLLSRIPGAQVPGLMNEEEPINKRAAYNCNGHPMPAETTPPYSAPMSDMSLSRHNSTSSGTEKNHMTHSTVSAIPGNSAQNHFDIASFGMGIVTATGGGDAAEEMYKRMNMFYENCIQSALDSPENQEPKPQEAMIPKEEYMTPTHGFQYQSDPYQVPPAERNINYQLNAAELKALDAVREAFYGMDDPMEQGRQMQSFLKANKTPADIMNIMDVTMRRFVKVAKGVPAFREVSQEGKFSLLKGGMIEMLTVRGVTRYDASTNSFKTPTIKGQNVSVNVDDMFAKLNANAQAQKAKCLEFFGFFDEEIKKNELAVYLVMLAVLFSVRSDPPMNENDVRIVTERHNHFMSLLNRYLESLFGEQARRIFERIPKALGLLNEIARNAGMLFMGTVRSGEAEELPGEFFKIK,4.17022037252817
+CCCC\C(=C/c1cc(OCc2ccc(cc2)C(F)(F)F)ccc1OCc1ccc(cc1)C(F)(F)F)C(O)=O,MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAESTERESQDTVAENDDGGFSEEWEAQRDSHLGPHRSTPESRAAVQELSSSILAGEDPEERGVKLGLGDFIFYSVLVGKASATASGDWNTTIACFVAILIGLCLTLLLLAIFKKALPALPISITFGLVFYFATDYLVQPFMDQLAFHQFYI,5.958607314841775
+CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,MVFLSGNASDSSNCTQPPAPVNISKAILLGVILGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEVLGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYLPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNAPAGGSGMASAKTKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLCRKQSSKHALGYTLHPPSQAVEGQHKDMVRIPVGSRETFYRISKTDGVCEWKFFSSMPRGSARITVSKDQSSCTTARVRSKSFLQVCCCVGPSTPSLDKNHQVPTIKVHTISLSENGEEV,7.623423042943488
+O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1,MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV,7.447331783887806
+C[C@H]1CCC[C@@](O)(Cc2nccn2C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc34)COc3ccc(cc23)C(=O)NS(=O)(=O)[C@@H]1C,EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGGIRNVLLAFAG,8.554395796726402
+CCN1CCN(CC1)c1ccncc1NC(=O)c1c(N)nn2cc(F)cnc12,MGEHGLELASMIPALRELGSATPEEYNTVVQKPRQILCQFIDRILTDVNVVAVELVKKTDSQPTSVMLLDFIQHIMKSSPLMFVNVSGSHEAKGSCIEFSNWIITRLLRIAATPSCHLLHKKICEVICSLLFLFKSKSPAIFGVLTKELLQLFEDLVYLHRRNVMGHAVEWPVVMSRFLSQLDEHMGYLQSAPLQLMSMQNLEFIEVTLLMVLTRIIAIVFFRRQELLLWQIGCVLLEYGSPKIKSLAISFLTELFQLGGLPAQPASTFFSSFLELLKHLVEMDTDQLKLYEEPLSKLIKTLFPFEAEAYRNIEPVYLNMLLEKLCVMFEDGVLMRLKSDLLKAALCHLLQYFLKFVPAGYESALQVRKVYVRNICKALLDVLGIEVDAEYLLGPLYAALKMESMEIIEEIQCQTQQENLSSNSDGISPKRRRLSSSLNPSKRAPKQTEEIKHVDMNQKSILWSALKQKAESLQISLEYSGLKNPVIEMLEGIAVVLQLTALCTVHCSHQNMNCRTFKDCQHKSKKKPSVVITWMSLDFYTKVLKSCRSLLESVQKLDLEATIDKVVKIYDALIYMQVNSSFEDHILEDLCGMLSLPWIYSHSDDGCLKLTTFAANLLTLSCRISDSYSPQAQSRCVFLLTLFPRRIFLEWRTAVYNWALQSSHEVIRASCVSGFFILLQQQNSCNRVPKILIDKVKDDSDIVKKEFASILGQLVCTLHGMFYLTSSLTEPFSEHGHVDLFCRNLKATSQHECSSSQLKASVCKPFLFLLKKKIPSPVKLAFIDNLHHLCKHLDFREDETDVKAVLGTLLNLMEDPDKDVRVAFSGNIKHILESLDSEDGFIKELFVLRMKEAYTHAQISRNNELKDTLILTTGDIGRAAKGDLVPFALLHLLHCLLSKSASVSGAAYTEIRALVAAKSVKLQSFFSQYKKPICQFLVESLHSSQMTALPNTPCQNADVRKQDVAHQREMALNTLSEIANVFDFPDLNRFLTRTLQVLLPDLAAKASPAASALIRTLGKQLNVNRREILINNFKYIFSHLVCSCSKDELERALHYLKNETEIELGSLLRQDFQGLHNELLLRIGEHYQQVFNGLSILASFASSDDPYQGPRDIISPELMADYLQPKLLGILAFFNMQLLSSSVGIEDKKMALNSLMSLMKLMGPKHVSSVRVKMMTTLRTGLRFKDDFPELCCRAWDCFVRCLDHACLGSLLSHVIVALLPLIHIQPKETAAIFHYLIIENRDAVQDFLHEIYFLPDHPELKKIKAVLQEYRKETSESTDLQTTLQLSMKAIQHENVDVRIHALTSLKETLYKNQEKLIKYATDSETVEPIISQLVTVLLKGCQDANSQARLLCGECLGELGAIDPGRLDFSTTETQGKDFTFVTGVEDSSFAYGLLMELTRAYLAYADNSRAQDSAAYAIQELLSIYDCREMETNGPGHQLWRRFPEHVREILEPHLNTRYKSSQKSTDWSGVKKPIYLSKLGSNFAEWSASWAGYLITKVRHDLASKIFTCCSIMMKHDFKVTIYLLPHILVYVLLGCNQEDQQEVYAEIMAVLKHDDQHTINTQDIASDLCQLSTQTVFSMLDHLTQWARHKFQALKAEKCPHSKSNRNKVDSMVSTVDYEDYQSVTRFLDLIPQDTLAVASFRSKAYTRAVMHFESFITEKKQNIQEHLGFLQKLYAAMHEPDGVAGVSAIRKAEPSLKEQILEHESLGLLRDATACYDRAIQLEPDQIIHYHGVVKSMLGLGQLSTVITQVNGVHANRSEWTDELNTYRVEAAWKLSQWDLVENYLAADGKSTTWSVRLGQLLLSAKKRDITAFYDSLKLVRAEQIVPLSAASFERGSYQRGYEYIVRLHMLCELEHSIKPLFQHSPGDSSQEDSLNWVARLEMTQNSYRAKEPILALRRALLSLNKRPDYNEMVGECWLQSARVARKAGHHQTAYNALLNAGESRLAELYVERAKWLWSKGDVHQALIVLQKGVELCFPENETPPEGKNMLIHGRAMLLVGRFMEETANFESNAIMKKYKDVTACLPEWEDGHFYLAKYYDKLMPMVTDNKMEKQGDLIRYIVLHFGRSLQYGNQFIYQSMPRMLTLWLDYGTKAYEWEKAGRSDRVQMRNDLGKINKVITEHTNYLAPYQFLTAFSQLISRICHSHDEVFVVLMEIIAKVFLAYPQQAMWMMTAVSKSSYPMRVNRCKEILNKAIHMKKSLEKFVGDATRLTDKLLELCNKPVDGSSSTLSMSTHFKMLKKLVEEATFSEILIPLQSVMIPTLPSILGTHANHASHEPFPGHWAYIAGFDDMVEILASLQKPKKISLKGSDGKFYIMMCKPKDDLRKDCRLMEFNSLINKCLRKDAESRRRELHIRTYAVIPLNDECGIIEWVNNTAGLRPILTKLYKEKGVYMTGKELRQCMLPKSAALSEKLKVFREFLLPRHPPIFHEWFLRTFPDPTSWYSSRSAYCRSTAVMSMVGYILGLGDRHGENILFDSLTGECVHVDFNCLFNKGETFEVPEIVPFRLTHNMVNGMGPMGTEGLFRRACEVTMRLMRDQREPLMSVLKTFLHDPLVEWSKPVKGHSKAPLNETGEVVNEKAKTHVLDIEQRLQGVIKTRNRVTGLPLSIEGHVHYLIQEATDENLLCQMYLGWTPYM,6.296708621881338
+COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C,MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNPRQSPVEAQDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMVIAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYNVIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPGDSSGDSSGLNDTFGTTPAAEYFERGVLHLHQSHGIDDLGPPRWQLTACLVLVIVLLYFSLWKGVKTSGKVVWITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQVCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSFLGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLTLGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNGGIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPSLYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATSSMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHWLKV,7.040958607678906
+CCNC(=O)c1noc(c1-c1cc(no1)C(O)=O)-c1cc(C(C)C)c(O)cc1O,MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRVFIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELAEDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQKSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEGLELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFETALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRMEEVD,5.7281583934635005
+CCCCOc1ccc(cc1)C(=O)n1c(C)c(CC(O)=O)c2ccccc12,MASMWAPEHSAEAHSNLSSTTDDCGSVSVAFPITMMVTGFVGNALAMLLVSRSYRRRESKRKKSFLLCIGWLALTDLVGQLLTSPVVILVYLSQRRWEQLDPSGRLCTFFGLTMTVFGLSSLLVASAMAVERALAIRAPHWYASHMKTRATPVLLGVWLSVLAFALLPVLGVGRYSVQWPGTWCFISTGPAGNETDPAREPGSVAFASAFACLGLLALVVTFACNLATIKALVSRCRAKAAVSQSSAQWGRITTETAIQLMGIMCVLSVCWSPLLIMMLKMIFNQMSVEQCKTQMGKEKECNSFLIAVRLASLNQILDPWVYLLLRKILLRKFCQIRDHTNYASSSTSLPCPGSSALMWSDQLER,5.481486060122112
+C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)cc1C1CC1,MRLARLLRGAALAGPGPGLRAAGFSRSFSSDSGSSPASERGVPGQVDFYARFSPSPLSMKQFLDFGSVNACEKTSFMFLRQELPVRLANIMKEISLLPDNLLRTPSVQLVQSWYIQSLQELLDFKDKSAEDAKAIYDFTDTVIRIRNRHNDVIPTMAQGVIEYKESFGVDPVTSQNVQYFLDRFYMSRISIRMLLNQHSLLFGGKGKGSPSHRKHIGSINPNCNVLEVIKDGYENARRLCDLYYINSPELELEELNAKSPGQPIQVVYVPSHLYHMVFELFKNAMRATMEHHANRGVYPPIQVHVTLGNEDLTVKMSDRGGGVPLRKIDRLFNYMYSTAPRPRVETSRAVPLAGFGYGLPISRLYAQYFQGDLKLYSLEGYGTDAVIYIKALSTDSIERLPVYNKAAWKHYNTNHEADDWCVPSREPKDMTTFRSA,8.045757490560675
+CC(C)(O)COc1cc(-c2ccc(nc2)N2CCC(CC2)Oc2cccnn2)c2c(cnn2c1)C#N,MAKATSGAAGLRLLLLLLLPLLGKVALGLYFSRDAYWEKLYVDQAAGTPLLYVHALRDAPEEVPSFRLGQHLYGTYRTRLHENNWICIQEDTGLLYLNRSLDHSSWEKLSVRNRGFPLLTVYLKVFLSPTSLREGECQWPGCARVYFSFFNTSFPACSSLKPRELCFPETRPSFRIRENRPPGTFHQFRLLPVQFLCPNISVAYRLLEGEGLPFRCAPDSLEVSTRWALDREQREKYELVAVCTVHAGAREEVVMVPFPVTVYDEDDSAPTFPAGVDTASAVVEFKRKEDTVVATLRVFDADVVPASGELVRRYTSTLLPGDTWAQQTFRVEHWPNETSVQANGSFVRATVHDYRLVLNRNLSISENRTMQLAVLVNDSDFQGPGAGVLLLHFNVSVLPVSLHLPSTYSLSVSRRARRFAQIGKVCVENCQAFSGINVQYKLHSSGANCSTLGVVTSAEDTSGILFVNDTKALRRPKCAELHYMVVATDQQTSRQAQAQLLVTVEGSYVAEEAGCPLSCAVSKRRLECEECGGLGSPTGRCEWRQGDGKGITRNFSTCSPSTKTCPDGHCDVVETQDINICPQDCLRGSIVGGHEPGEPRGIKAGYGTCNCFPEEEKCFCEPEDIQDPLCDELCRTVIAAAVLFSFIVSVLLSAFCIHCYHKFAHKPPISSAEMTFRRPAQAFPVSYSSSGARRPSLDSMENQVSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYRSLRGFLRESRKVGPGYLGSGGSRNSSSLDHPDERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRRDYLDLAASTPSDSLIYDDGLSEEETPLVDCNNAPLPRALPSTWIENKLYGMSDPNWPGESPVPLTRADGTNTGFPRYPNDSVYANWMLSPSAAKLMDTFDS,7.1732774798310075
+COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,9.657577319177793
+OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1ccc2ccccc2c1,MARALCPLQALWLLEWVLLLLGPCAAPPAWALNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKASVQLLVQDSLNPAVKSCVLPQTKTPVSCFNIQMCVGATGHNIPQKLSLNAELQLDRQKPRQGRRVLLLGSQQAGTTLNLDLGGKHSPICHTTMAFLRDEADFRDKLSPIVLSLNVSLPPTEAGMAPAVVLHGDTHVQEQTRIVLDCGEDDVCVPQLQLTASVTGSPLLVGADNVLELQMDAANEGEGAYEAELAVHLPQGAHYMRALSNVEGFERLICNQKKENETRVVLCELGNPMKKNAQIGIAMLVSVGNLEEAGESVSFQLQIRSKNSQNPNSKIVLLDVPVRAEAQVELRGNSFPASLVVAAEEGEREQNSLDSWGPKVEHTYELHNNGPGTVNGLHLSIHLPGQSQPSDLLYILDIQPQGGLQCFPQPPVNPLKVDWGLPIPSPSPIHPAHHKRDRRQIFLPEPEQPSRLQDPVLVSCDSAPCTVVQCDLQEMARGQRAMVTVLAFLWLPSLYQRPLDQFVLQSHAWFNVSSLPYAVPPLSLPRGEAQVWTQLLRALEERAIPIWWVLVGVLGGLLLLTILVLAMWKVGFFKRNRPPLEEDDEEGE,5.0
+C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,7.795880017344075
+CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC(=O)CCCCCCC,MARRSSFQSCQIISLFTFAVGVNICLGFTAHRIKRAEGWEEGPPTVLSDSPWTNISGSCKGRCFELQEAGPPDCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAIIANLTCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYLQSDFDLGCTCDDKVEPKNKLDELNKRLHTKGSTEERHLLYGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQAEVSSVPDHLTSCVRPDVRVSPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSSEDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTYESEI,6.138465589140962
+Cc1cccc(Nc2nc(cs2)-c2cccs2)n1,MGTNGGVIAEQSMEIETNENPDKVEEPVVRRKRVTRRRHRRIHSKNNCLTPPNSDDDPQMSTPDDPVIHSPPSIGAAPGMNGYHGSGVKLEESSGACGSPDDGLLDSSEESRRRQKTCRVCGDHATGYNFNVITCESCKAFFRRNALRPKEFKCPYSEDCEINSVSRRFCQKCRLRKCFTVGMKKEWILNEEQLRRRKNSRLNNTGTCNKRSQPGNQQSPQGPNQQPHLSPHHPGVAIYPPQPQRPLTINPMDNQMMHHMQANRPNAMPQLISPPGAQPYPLTSPVGSSASDSPPNRSLTMMHNGEKSPDGYDPNIMAHRAPPPSFNNRPKMDSGQVVLSTEEYKQLLSRIPGAQVPGLMNEEEPINKRAAYNCNGHPMPAETTPPYSAPMSDMSLSRHNSTSSGTEKNHMTHSTVSAIPGNSAQNHFDIASFGMGIVTATGGGDAAEEMYKRMNMFYENCIQSALDSPENQEPKPQEAMIPKEEYMTPTHGFQYQSDPYQVPPAERNINYQLNAAELKALDAVREAFYGMDDPMEQGRQMQSFLKANKTPADIMNIMDVTMRRFVKVAKGVPAFREVSQEGKFSLLKGGMIEMLTVRGVTRYDASTNSFKTPTIKGQNVSVNVDDMFAKLNANAQAQKAKCLEFFGFFDEEIKKNELAVYLVMLAVLFSVRSDPPMNENDVRIVTERHNHFMSLLNRYLESLFGEQARRIFERIPKALGLLNEIARNAGMLFMGTVRSGEAEELPGEFFKIK,4.170503250279817
+COc1cc2CC(CC3CCN(CCCNc4c5CCCCc5nc5cc(Cl)ccc45)CC3)Cc2cc1OC,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,8.97469413473523
+Oc1c(ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)c12)C(=O)NCCc1ccc(cc1)-c1cccnc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,8.537602002101044
+COc1cccc(COC(=O)c2nn(nc2N)-c2ccccc2)c1,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,7.721246399047171
+CN1CCN(CC1)c1ccc(NC=C2C(=O)NC(=O)c3ccc(I)cc23)cc1,MATSRYEPVAEIGVGAYGTVYKARDPHSGHFVALKSVRVPNGGGGGGGLPISTVREVALLRRLEAFEHPNVVRLMDVCATSRTDREIKVTLVFEHVDQDLRTYLDKAPPPGLPAETIKDLMRQFLRGLDFLHANCIVHRDLKPENILVTSGGTVKLADFGLARIYSYQMALTPVVVTLWYRAPEVLLQSTYATPVDMWSVGCIFAEMFRRKPLFCGNSEADQLGKIFDLIGLPPEDDWPRDVSLPRGAFPPRGPRPVQSVVPEMEESGAQLLLEMLTFNPHKRISAFRALQHSYLHKDEGNPE,6.318758762624412
+CC(C)C[C@@H]1[C@H](CCCOC(=O)N(C)CCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCCC1)C(=O)NO,MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDLQTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVVGEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQSPKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGNSRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINATCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSCKVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLSINTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMDSASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKDPFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC,6.3979400086720375
+OC(=O)\C=C\C(O)=O.CN(C)C1CN(C1)c1ccnc(N)n1,MERAPPDGPLNASGALAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCTSSAFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMLLVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGAREAAGPEPPPEAQPSPPPPPGCWGCWQKGHGEAMPLHRYGVGEAAVGAEAGEATLGGGGGGGSVASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSFTQRFRLSRDRKVAKSLAVIVSIFGLCWAPYTLLMIIRAACHGHCVPDYWYETSFWLLWANSAVNPVLYPLCHHSFRRAFTKLLCPQKLKIQPHSSLEHCWK,7.301029995663981
+CC(C)CC1=C(C(=O)N(C(CO)C(O)=O)C1=O)c1ccc(OCC=C(C)C)cc1,MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKTSERSQPRGRRQPIPKARRPEGRTWAQPGYPWPLYGNEGCGWAGWLLSPRGSRPSWGPTDPRRRSRNLGKVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLALLSCLTVPASAYQVRNSSGLYHVTNDCPNSSVVYEAADAILHTPGCVPCVREGNASRCWVAVTPTVATRDGKLPTTQLRRHIDLLVGSATLCSALYVGDLCGSVFLVGQLFTFSPRHHWTTQDCNCSIYPGHITGHRMAWNMMMNWSPTAALVVAQLLRIPQAIMDMIAGAHWGVLAGIKYFSMVGNWAKVLVVLLLFAGVDAETHVTGGNAGRTTAGLVGLLTPGAKQNIQLINTNGSWHINSTALNCNESLNTGWLAGLFYQHKFNSSGCPERLASCRRLTDFAQGWGPISYANGSGLDERPYCWHYPPRPCGIVPAKSVCGPVYCFTPSPVVVGTTDRSGAPTYSWGANDTDVFVLNNTRPPLGNWFGCTWMNSTGFTKVCGAPPCVIGGVGNNTLLCPTDCFRKYPEATYSRCGSGPRITPRCMVDYPYRLWHYPCTINYTIFKVRMYVGGVEHRLEAACNWTRGERCDLEDRDRSELSPLLLSTTQWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGVGSSIASWAIKWEYVVLLFLLLADARVCSCLWMMLLISQAEAALENLVILNAASLAGTHGLVSFLVFFCFAWYLKGRWVPGAVYALYGMWPLLLLLLALPQRAYALDTEVAASCGGVVLVGLMALTLSPYYKRYISWCMWWLQYFLTRVEAQLHVWVPPLNVRGGRDAVILLTCVVHPALVFDITKLLLAIFGPLWILQASLLKVPYFVRVQGLLRICALARKIAGGHYVQMAIIKLGALTGTCVYNHLAPLRDWAHNGLRDLAVAVEPVVFSRMETKLITWGADTAACGDIINGLPVSARRGQEILLGPADGMVSKGWRLLAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWTVYHGAGTRTIASPKGPVIQTYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPTGHAVGLFRAAVCTRGVAKAVDFIPVENLETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAKGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADAGCSGGAYDIIICDECHSTDATSISGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAIPLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTSGDVVVVSTDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYRFVAPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLGFWEGVFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMRKCLIRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVVTSTWVLVGGVLAALAAYCLSTGCVVIVGRIVLSGKPAIIPDREVLYQEFDEMEECSQHLPYIEQGMMLAEQFKQKALGLLQTASRHAEVITPAVQTNWQKLEVFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTAAVTSPLTTGQTLLFNILGGWVAAQLAAPGAATAFVGAGLAGAALDSVGLGKVLVDILAGYGAGVAGALVAFKIMSGEVPSTEDLVNLLPAILSPGALAVGVVFASILRRRVGPGEGAVQWMNRLIAFASRGNHVSPTHYVPESDAAARVTAILSSLTVTQLLRRLHQWISSECTTPCSGSWLRDIWDWICEVLSDFKTWLKAKLMPQLPGIPFVSCQRGYRGVWRGDGIMHTRCHCGAEITGHVKNGTMRIVGPRTCKNMWSGTFFINAYTTGPCTPLPAPNYKFALWRVSAEEYVEIRRVGDFHYVSGMTTDNLKCPCQIPSPEFFTELDGVRLHRFAPPCKPLLREEVSFRVGLHEYPVGSQLPCEPEPDVAVLTSMLTDPSHITAEAAGRRLARGSPPSMASSSASQLSAPSLKATCTANHDSPDAELIEANLLWRQEMGGNITRVESENKVVILDSFDPLVAEEDEREVSVPAEILRKSRRFAPALPVWARPDYNPLLVETWKKPDYEPPVVHGCPLPPPRSPPVPPPRKKRTVVLTESTLPTALAELATKSFGSSSTSGITGDNTTTSSEPAPSGCPPDSDVESYSSMPPLEGEPGDPDLSDGSWSTVSSGADTEDVVCCSMSYSWTGALVTPCAAEEQKLPINALSNSLLRHHNLVYSTTSRSACQRKKKVTFDRLQVLDSHYQDVLKEVKAAASKVKANLLSVEEACSLAPPHSAKSKFGYGAKDVRCHARKAVAHINSVWKDLLEDSVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSKLPLAVMGSSYGFQYSPGQRVEFLVQAWKSKKTPMGLSYDTRCFDSTVTESDIRTEEAIYQCCDLDPQARVAIKSLTERLYVGGPLTNSRGENCGYRRCRASRVLTTSCGNTLTRYIKARAACRAAGLQDCTMLVCGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMFAPTLWARMILMTHFFSVLIARDQLEQALNCEIYGACYSIEPLDLPPIIQRLHGLSAFSLHSYSPGEINRVAACLRKLGVPPLRAWRHRAWSVRARLLARGGKAAICGKYLFNWAVRTKLKLTPITAAGRLDLSGWFTAGYSGGDIYHSVSHARPRWFWFCLLLLAAGVGIYLLPNR,4.568636235841012
+[I-].COc1cc2C3CCC[N+]3(C)CCc2cc1Oc1ccccc1,MGVVLLPPPLSMLMLVLMLLPAASASEAEHRLFQYLFEDYNEIIRPVANVSHPVIIQFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWKPSDYQGVEFMRVPAEKIWKPDIVLYNNADGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHEIKYNCCEEIYQDITYSLYIRRLPLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPTWVKAVFLNLLPRVMFMTRPTSGEGDTPKTRTFYGAELSNLNCFSRADSKSCKEGYPCQDGTCGYCHHRRVKISNFSANLTRSSSSESVNAVLSLSALSPEIKEAIQSVKYIAENMKAQNVAKEIQDDWKYVAMVIDRIFLWVFILVCILGTAGLFLQPLMARDDT,3.5228787452803374
+COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRAHLRAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKDHPKIAKIFEIQTMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC,6.6777807052660805
+Oc1ccc(cc1)-c1cc(C#N)c2c(Cl)c(O)ccc2c1,MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPSNVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVNRETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLHCAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ,8.221848749616356
+CCOc1ncccc1-c1cc(NCc2cnn(C)c2)c2n(CC)ncc2n1,MGSSATEIEELENTTFKYLTGEQTEKMWQRLKGILRCLVKQLERGDVNVVDLKKNIEYAASVLEAVYIDETRRLLDTEDELSDIQTDSVPSEVRDWLASTFTRKMGMTKKKPEEKPKFRSIVHAVQAGIFVERMYRKTYHMVGLAYPAAVIVTLKDVDKWSFDVFALNEASGEHSLKFMIYELFTRYDLINRFKIPVSCLITFAEALEVGYSKYKNPYHNLIHAADVTQTVHYIMLHTGIMHWLTELEILAMVFAAAIHDYEHTGTTNNFHIQTRSDVAILYNDRSVLENHHVSAAYRLMQEEEMNILINLSKDDWRDLRNLVIEMVLSTDMSGHFQQIKNIRNSLQQPEGIDRAKTMSLILHAADISHPAKSWKLHYRWTMALMEEFFLQGDKEAELGLPFSPLCDRKSTMVAQSQIGFIDFIVEPTFSLLTDSTEKIVIPLIEEASKAETSSYVASSSTTIVGLHIADALRRSNTKGSMSDGSYSPDYSLAAVDLKSFKNNLVDIIQQNKERWKELAAQEARTSSQKCEFIHQ,6.853871964321762
+Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1,MRELVNIPLVHILTLVAFSGTEKLPKAPVITTPLETVDALVEEVATFMCAVESYPQPEISWTRNKILIKLFDTRYSIRENGQLLTILSVEDSDDGIYCCTANNGVGGAVESCGALQVKMKPKITRPPINVKIIEGLKAVLPCTTMGNPKPSVSWIKGDSPLRENSRIAVLESGSLRIHNVQKEDAGQYRCVAKNSLGTAYSKVVKLEVEVFARILRAPESHNVTFGSFVTLHCTATGIPVPTITWIENGNAVSSGSIQESVKDRVIDSRLQLFITKPGLYTCIATNKHGEKFSTAKAAATISIAEWSKPQKDNKGYCAQYRGEVCNAVLAKDALVFLNTSYADPEEAQELLVHTAWNELKVVSPVCRPAAEALLCNHIFQECSPGVVPTPIPICREYCLAVKELFCAKEWLVMEEKTHRGLYRSEMHLLSVPECSKLPSMHWDPTACARLPHLDYNKENLKTFPPMTSSKPSVDIPNLPSSSSSSFSVSPTYSMTVIISIMSSFAIFVLLTITTLYCCRRRKQWKNKKRESAAVTLTTLPSELLLDRLHPNPMYQRMPLLLNPKLLSLEYPRNNIEYVRDIGEGAFGRVFQARAPGLLPYEPFTMVAVKMLKEEASADMQADFQREAALMAEFDNPNIVKLLGVCAVGKPMCLLFEYMAYGDLNEFLRSMSPHTVCSLSHSDLSMRAQVSSPGPPPLSCAEQLCIARQVAAGMAYLSERKFVHRDLATRNCLVGENMVVKIADFGLSRNIYSADYYKANENDAIPIRWMPPESIFYNRYTTESDVWAYGVVLWEIFSYGLQPYYGMAHEEVIYYVRDGNILSCPENCPVELYNLMRLCWSKLPADRPSFTSIHRILERMCERAEGTVSV,5.0
+Fc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccccc2)n1,MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL,4.700057099977233
+Cc1cccc(c1)-c1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1,MWKRSEQMKIKSGKCNMAAAMETEQLGVEIFETADCEENIESQDRPKLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSDRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQATLDYGMYSREEELLRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKVI,4.913640169325252
+CC1CSCCN=C1N,MGNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWKGSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRLFRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSPRPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFCAFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAARDIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILVRLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPPPGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYEEWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLAYRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPFRGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREPDNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDEAGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTNSP,4.301029995663981
+COC(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2cccc3ccccc23)C1=O)c1ccccc1,MPRTEMVRFVRLPVVLLAMAACLASVALGSLHVEESLEMRFAAFKKKYGKVYKDAKEEAFRFRAFEENMEQAKIQAAANPYATFGVTPFSDMTREEFRARYRNGASYFAAAQKRLRKTVNVTTGRAPAAVDWREKGAVTPVKDQGQCGSCWAFSTIGNIEGQWQVAGNPLVSLSEQMLVSCDTIDFGCGGGLMDNAFNWIVNSNGGNVFTEASYPYVSGNGEQPQCQMNGHEIGAAITDHVDLPQDEDAIAAYLAENGPLAIAVDATSFMDYNGGILTSCTSEQLDHGVLLVGYNDSSNPPYWIIKNSWSNMWGEDGYIRIEKGTNQCLMNQAVSSAVVGGPTPPPPPPPPPSATFTQDFCEGKGCTKGCSHATFPTGECVQTTGVGSVIATCGASNLTQIIYPLSRSCSGLSVPITVPLDKCIPILIGSVEYHCSTNPPTKAARLVPHQ,6.031517051446065
+OP(O)(=O)C(CNc1cccc(c1)-c1ccccc1)P(O)(O)=O,MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,5.459670525209126
+COc1c(C)c2c(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)ncnc2cc1N=S1(=O)CCC1,MVSSQKLEKPIEMGSSEPLPIADGDRRRKKKRRGRATDSLPGKFEDMYKLTSELLGEGAYAKVQGAVSLQNGKEYAVKIIEKQAGHSRSRVFREVETLYQCQGNKNILELIEFFEDDTRFYLVFEKLQGGSILAHIQKQKHFNEREASRVVRDVAAALDFLHTKDKVSLCHLGWSAMAPSGLTAAPTSLGSSDPPTSASQVAGTTGIAHRDLKPENILCESPEKVSPVKICDFDLGSGMKLNNSCTPITTPELTTPCGSAEYMAPEVVEVFTDQATFYDKRCDLWSLGVVLYIMLSGYPPFVGHCGADCGWDRGEVCRVCQNKLFESIQEGKYEFPDKDWAHISSEAKDLISKLLVRDAKQRLSAAQVLQHPWVQGQAPEKGLPTPQVLQRNSSTMDLTLFAAEAIALNRQLSQHEENELAEEPEALADGLCSMKLSPPCKSRLARRRALAQAGRGEDRSPPTAL,7.7447274948966935
+CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1,MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR,9.638272163982407
+CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(F)cc1)S(=O)(=O)c1ccccc1,MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL,6.2441251443275085
+Brc1ccc(CNc2ccc(cc2)[C@H]2CNCCO2)nc1,MATDDDRFPWDQDSILSRDLLSASSMQLCYEKLNRSCVRSPYSPGPRLILYAVFGFGAVLAVCGNLLVMTSILHFRQLHSPANFLVASLACADFLVGLTVMPFSMVRSVEGCWYFGDIYCKFHSSFDGSFCYSSIFHLCFISADRYIAVSDPLIYPTRFTASVSGKCITFSWLLSIIYSFSLFYTGVNEAGLEDLVSALTCVGGCQIAVNQSWVFINFLLFLVPALVMMTVYSKIFLIAKQQAQNIEKMGKQTARASESYKDRVAKRERKAAKTLGIAVAAFLLSWLPYFIDSIIDAFLGFVTPTYVYEILVWIGYYNSAMNPLIYAFFYPWFRKAIKLIVTGKILRENSSATNLFPE,6.092427421201449
+Cc1nn(Cc2nc(no2)-c2ccc(C)cc2)c2ncc(C(=O)Nc3ccc(cc3)C(F)(F)F)c(Cl)c12,MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK,6.560667306169737
+COc1cccc(CCc2ccccc2OCCCN2CCc3cc(OC)c(OC)cc3C2)c1,MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFANAGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTAGNEVELENAADESKSEIDALEMSSNDSRSSLIRKRSTRRSVRGSQAQDRKLSTKEALDESIPPVSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAGTKRQ,7.045757490560675
+CCn1c(=O)sn(-c2cccc3ccccc23)c1=O,MKKWTNRLMTIAGVVLILVAAYLFAKPHIDNYLHDKDKDEKIEQYDKNVKEQASKDKKQQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENESLDDQNISIAGHTFIDRPNYQFTNLKAAKKGSMVYFKVGNETRKYKMTSIRDVKPTDVGVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK,5.086186147616283
+CCn1c(CCc2c[nH]c3ccc(OC)cc23)n[nH]c1=S,MQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV,6.0
+OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1cccc(c1)C#N)(C(F)(F)F)C(F)(F)F,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,7.0
+O=C(NCc1cccnc1)Nc1cccc(c1)S(=O)(=O)N1CCCCC1,MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH,5.0
+CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(CC3)c3nc(nc(n3)-n3c(nc4ccccc34)C(F)F)N3CCOCC3)c(=O)oc2c1,MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV,6.325138859262188
+NCc1ccc(s1)-c1cccnc1,MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVVGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV,5.698970004336019
+C[N+](C)(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(N)=N,MSTMHLLTFALLFSCSFARAACDPKIVNIGAVLSTRKHEQMFREAVNQANKRHGSWKIQLNATSVTHKPNAIQMALSVCEDLISSQVYAILVSHPPTPNDHFTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSFLRTVPPYSHQSSVWFEMMRVYNWNHIILLVSDDHEGRAAQKRLETLLEERESKAEKVLQFDPGTKNVTALLMEARELEARVIILSASEDDAATVYRAAAMLNMTGSGYVWLVGEREISGNALRYAPDGIIGLQLINGKNESAHISDAVGVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVTGRVEFNEDGDRKFANYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGETEKPRGYQMSTRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFSPFGRFKVNSEEEEEDALTLSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLAAFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKRHKDARRKQMQLAFAAVNVWRKNLQDRKSGRAEPDPKKKATFRAITSTLASSFKRRRSSKDTSTGGGRGALQNQKDTVLPRRAIEREEGQLQLCSRHRES,5.414313721547503
+COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1,MMDVNSSGRPDLYGHLRSFLLPEVGRGLPDLSPDGGADPVAGSWAPHLLSEVTASPAPTWDAPPDNASGCGEQINYGRVEKVVIGSILTLITLLTIAGNCLVVISVCFVKKLRQPSNYLIVSLALADLSVAVAVMPFVSVTDLIGGKWIFGHFFCNVFIAMDVMCCTASIMTLCVISIDRYLGITRPLTYPVRQNGKCMAKMILSVWLLSASITLPPLFGWAQNVNDDKVCLISQDFGYTIYSTAVAFYIPMSVMLFMYYQIYKAARKSAAKHKFPGFPRVEPDSVIALNGIVKLQKEVEECANLSRLLKHERKNISIFKREQKAATTLGIIVGAFTVCWLPFFLLSTARPFICGTSCSCIPLWVERTFLWLGYANSLINPFIYAFFNRDLRTTYRSLLQCQYRNINRKLSAAGMHEALKLAERPERPEFVLRACTRRVLLRPEKRPPVSVWVLQSPDHHNWLADKMLTTVEKKVMIHD,6.13608262304214
+CN([C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccc(Cl)cc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,7.309803919971486
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13,MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNSKENLLAGPSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKQGVRGAVSTLLQAPELPTKTRTSRRAAEHRDTTDVPEMPHSKGQGESDPLDHEPAVSPLLPRKERGPPEGGLNEDERLLPKDKKTNLFSALIKKKKKTAPTPPKRSSSFREMDGQPERRGAGEEEGRDISNGALAFTPLDTADPAKSPKPSNGAGVPNGALRESGGSGFRSPHLWKKSSTLTSSRLATGEEEGGGSSSKRFLRSCSASCVPHGAKDTEWRSVTLPRDLQSTGRQFDSSTFGGHKSEKPALPRKRAGENRSDQVTRGTVTPPPRLVKKNEEAADEVFKDIMESSPGSSPPNLTPKPLRRQVTVAPASGLPHKEEAGKGSALGTPAAAEPVTPTSKAGSGAPGGTSKGPAEESRVRRHKHSSESPGRDKGKLSRLKPAPPPPPAASAGKAGGKPSQSPSQEAAGEAVLGAKTKATSLVDAVNSDAAKPSQPGEGLKKPVLPATPKPQSAKPSGTPISPAPVPSTLPSASSALAGDQPSSTAFIPLISTRVSLRKTRQPPERIASGAITKGVVLDSTEALCLAISRNSEQMASHSAVLEAGKNLYTFCVSYVDSIQQMRNKFAFREAINKLENNLRELQICPATAGSGPAATQDFSKLLSSVKEISDIVQR,7.040958607678906
+Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1,EEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTRKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTRAEEILSRSIMKRWANFAKYGNPNGTQNNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF,6.207608310501746
+Cc1[nH]c2c(cc(F)c(NC3CCN(CC3)C#N)c2c1C)C(N)=O,MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES,6.251811972993799
+C[C@@H](Nc1nc(nc2nc(C(C)c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)-c1noc(=O)[nH]1)C1CCC1,SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSEN,8.6903698325741
+C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccsc1,MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ,8.050609993355087
+COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,5.0
+COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(=O)\C=C\CN(C)C)cc4)c3n2)cc1,MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA,7.508638306165727
+C[C@H]([C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)c1ccccc1,MRGVWPPPVSALLSALGMSTYKRATLDEEDLVDSLSEGDAYPNGLQVNFHSPRSGQRCWAARTQVEKRLVVLVVLLAAGLVACLAALGIQYQTRSPSVCLSEACVSVTSSILSSMDPTVDPCHDFFSYACGGWIKANPVPDGHSRWGTFSNLWEHNQAIIKHLLENSTASVSEAERKAQVYYRACMNETRIEELRAKPLMELIERLGGWNITGPWAKDNFQDTLQVVTAHYRTSPFFSVYVSADSKNSNSNVIQVDQSGLGLPSRDYYLNKTENEKVLTGYLNYMVQLGKLLGGGDEEAIRPQMQQILDFETALANITIPQEKRRDEELIYHKVTAAELQTLAPAINWLPFLNTIFYPVEINESEPIVVYDKEYLEQISTLINTTDRCLLNNYMIWNLVRKTSSFLDQRFQDADEKFMEVMYGTKKTCLPRWKFCVSDTENNLGFALGPMFVKATFAEDSKSIATEIILEIKKAFEESLSTLKWMDEETRKSAKEKADAIYNMIGYPNFIMDPKELDKVFNDYTAVPDLYFENAMRFFNFSWRVTADQLRKAPNRDQWSMTPPMVNAYYSPTKNEIVFPAGILQAPFYTRSSPKALNFGGIGVVVGHELTHAFDDQGREYDKDGNLRPWWKNSSVEAFKRQTECMVEQYSNYSVNGEPVNGRHTLGENIADNGGLKAAYRAYQNWVKKNGAEHSLPTLGLTNNQLFFLGFAQVWCSVRTPESSHEGLITDPHSPSRFRVIGSLSNSKEFSEHFRCPPGSPMNPPHKCEVW,6.107905397309519
+C[C@]12CC[C@H]3[C@@H](CCc4cc(CBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O,MARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFGDVPAKAEAGAEAGGGAGPGAEDEAGRGAVGDPELGDPPAAPQ,6.366531544420414
+CC(=O)NC(O)CCOc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)CCc2ccccc12,MRLSAGPDAGPSGNSSPWWPLATGAGNTSREAEALGEGNGPPRDVRNEELAKLEIAVLAVTFAVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQMCWDITYRFRGPDWLCRVVKHLQVFGMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIAAAWVLSFVLSTPQYFVFSMIEVNNVTKARDCWATFIQPWGSRAYVTWMTGGIFVAPVVILGTCYGFICYNIWCNVRGKTASRQSKGAEQAGVAFQKGFLLAPCVSSVKSISRAKIRTVKMTFVIVTAYIVCWAPFFIIQMWSVWDPMSVWTESENPTITITALLGSLNSCCNPWIYMFFSGHLLQDCVQSFPCCQNMKEKFNKEDTDSMSRRQTFYSNNRSPTNSTGMWKDSPKSSKSIKFIPVST,6.221848749616356
+CC(C)COc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12,MGQQESTLGGAAGEPRSRGHAAGTSGGPGDHLHATPGMFVQHSTAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN,8.431798275933005
+O[C@H](CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1,MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV,7.7447274948966935
+COC(=O)N1CCC(CN2C(=O)N(Cc3cnc(CNC(=O)C=C)cc23)c2c(F)c(OC)cc(OC)c2F)CC1,MRLLLALLGVLLSVPGPPVLSLEASEEVELEPCLAPSLEQQEQELTVALGQPVRLCCGRAERGGHWYKEGSRLAPAGRVRGWRGRLEIASFLPEDAGRYLCLARGSMIVLQNLTLITGDSLTSSNDDEDPKSHRDPSNRHSYPQQAPYWTHPQRMEKKLHAVPAGNTVKFRCPAAGNPTPTIRWLKDGQAFHGENRIGGIRLRHQHWSLVMESVVPSDRGTYTCLVENAVGSIRYNYLLDVLERSPHRPILQAGLPANTTAVVGSDVELLCKVYSDAQPHIQWLKHIVINGSSFGADGFPYVQVLKTADINSSEVEVLYLRNVSAEDAGEYTCLAGNSIGLSYQSAWLTVLPEEDPTWTAAAPEARYTDIILYASGSLALAVLLLLAGLYRGQALHGRHPRPPATVQKLSRFPLARQFSLESGSSGKSSSSLVRGVRLSSSGPALLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSEEYLDLRLTFGPYSPSGGDASSTCSSSDSVFSHDPLPLGSSSFPFGSGVQT,8.0
+CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)C=Cc1c3cccc1Cl)C(=O)C2,MNSEPSWTATPSPGGTLPVPNATTPWLGRDEELAKVEIGILATVLVLATGGNLAVLLTLGRHGHKRSRMHLFVLHLALTDLGVALFQVLPQLLWDITYRFQGSDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLRQPSQSTYPLIAAPWLLAAILSLPQVFIFSLREVIQGSGVLDCWADFYFSWGPRAYITWTTMAIFVLPVAVLSACYGLICHEIYKNLKVKTQAGREERRGWRTWDKSSSSAVATAATRGLPSRVSSISTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDENAPNEDSTNVAFTISMLLGNLSSCCNPWIYMGFNSRLLPRSLSHHACCTGSKPQVHRQLSTSSLTSRRTTLLTHACGSPTLRLSLNLSLRAKPRPAGSLKDLEQVDGEATMETSIF,5.0
+OC(=O)c1cc(ccc1F)-c1cccc(c1)-c1cnc(s1)-c1ccccc1,MESLLGFLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEECGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHSDAPTAVTGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAATQRLNASFTWVASDGWGALESVVAGSERAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEERFHCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTHLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTDDEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSFIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFVFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVAAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAPRASANLGQGSGSQFVPTVCNGREVVDSTTSSL,5.0
+Cn1c2CCNCc2nc1C(=O)Nc1cccc(c1Cl)-c1cccc(NC(=O)c2nc3CN(CCC45CCC(CC4)(C5)C(O)=O)CCc3n2C)c1Cl,LDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQ,8.301029995663981
+COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3c(=O)[nH]2)c1,MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPVVKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVSTLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQFWAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEPGFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC,5.3979400086720375
+COc1cc(ccc1C#N)C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cn1,MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN,7.3979400086720375
+COc1ccc(NC(=O)CN(C)C(=O)\C=C\c2ccc(cc2)S(=O)(=O)N2CCCCCC2)cc1,MAKQPSDVSSECDREGRQLQPAERPPQLRPGAPTSLQTEPQGNPEGNHGGEGDSCPHGSPQGPLAPPASPGPFATRSPLFIFMRRSSLLSRSSSGYFSFDTDRSPAPMSCDKSTQTPSPPCQAFNHYLSAMASMRQAEPADMRPEIWIAQELRRIGDEFNAYYARRVFLNNYQAAEDHPRMVILRLLRYIVRLVWRMH,3.4559319556497243
+CN(C\C=C\C(\C)=C\C(O)=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C,MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPINGMGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVPAHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT,6.422508200162775
+CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(C#Cc2ccccc2)c1O,MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQTTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYRCITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVLDDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED,6.301029995663981
+CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFANAGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTAGNEVELENAADESKSEIDALEMSSNDSRSSLIRKRSTRRSVRGSQAQDRKLSTKEALDESIPPVSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAGTKRQ,6.136677139879544
+C(NC1CC1)[C@H]1CC[C@H](CC1)c1nnn2cnc3[nH]ccc3c12,MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESSLTAEEVCIHIAHKVGITPPCFNLFALFDAQAQVWLPPNHILEIPRDASLMLYFRIRFYFRNWHGMNPREPAVYRCGPPGTEASSDQTAQGMQLLDPASFEYLFEQGKHEFVNDVASLWELSTEEEIHHFKNESLGMAFLHLCHLALRHGIPLEEVAKKTSFKDCIPRSFRRHIRQHSALTRLRLRNVFRRFLRDFQPGRLSQQMVMVKYLATLERLAPRFGTERVPVCHLRLLAQAEGEPCYIRDSGVAPTDPGPESAAGPPTHEVLVTGTGGIQWWPVEEEVNKEEGSSGSSGRNPQASLFGKKAKAHKAVGQPADRPREPLWAYFCDFRDITHVVLKEHCVSIHRQDNKCLELSLPSRAAALSFVSLVDGYFRLTADSSHYLCHEVAPPRLVMSIRDGIHGPLLEPFVQAKLRPEDGLYLIHWSTSHPYRLILTVAQRSQAPDGMQSLRLRKFPIEQQDGAFVLEGWGRSFPSVRELGAALQGCLLRAGDDCFSLRRCCLPQPGETSNLIIMRGARASPRTLNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRLQPHNLADVLTVNPDSPASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPSVFSVC,6.026872146400302
+COc1ccc(-c2ccccc2)c(c1)C(=O)N1CCC[C@H]1c1nc(no1)-c1cccc(Cl)c1C,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,8.045757490560675
+COC(=O)[C@@H]1CCCC[C@@H]1c1ccccc1,METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAVPSPGAGDDTRHSIPATTTTLVAELHQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETPTEIPCGDIRLNAV,2.8210230527068303
+O=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1,MGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI,9.800000874803203
+OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4ccc(C[C@@H](NC(=O)CCc5ccccc5)C(=O)N2)cc4)cc3)cc1,FPTDDDDKIVGGYTCAANSIPYQVSLNSGSHFCGGSLINSQWVVSAAHCYKSRIQVRLGEHNIDVLEGNEQFINAAKIITHPNFNGNTLDNDIMLIKLSSPATLNSRVATVSLPRSCAAAGTECLISGWGNTKSSGSSYPSLLQCLKAPVLSDSSCKSSYPGQITGNMICVGFLEGGKDSCQGDSGGPVVCNGQLQGIVSWGYGCAQKNKPGVYTKVCNYVNWIQQTIAAN,5.8449677712090296
+CCC(CC)n1cc(cn1)-c1nc(cn2nccc12)-c1cnn(c1)C1CN(C1)C(=O)CN,MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKASGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGLRKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQRPGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIMDLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVDISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFCKEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNPLGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPKEKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCRHEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQEFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGADGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFSGVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSLISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS,5.259637310505756
+C[C@H]1Cc2cc(ccc2C(=O)O1)[C@]1(C)CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(nc1)-n1cnnn1,MNASSRNVFDTLIRVLTESMFKHLRKWVVTRFFGHSRQRARLVSKDGRCNIEFGNVEAQSRFIFFVDIWTTVLDLKWRYKMTIFITAFLGSWFFFGLLWYAVAYIHKDLPEFHPSANHTPCVENINGLTSAFLFSLETQVTIGYGFRCVTEQCATAIFLLIFQSILGVIINSFMCGAILAKISRPKKRAKTITFSKNAVISKRGGKLCLLIRVANLRKSLLIGSHIYGKLLKTTVTPEGETIILDQININFVVDAGNENLFFISPLTIYHVIDHNSPFFHMAAETLLQQDFELVVFLDGTVESTSATCQVRTSYVPEEVLWGYRFAPIVSKTKEGKYRVDFHNFSKTVEVETPHCAMCLYNEKDVRARMKRGYDNPNFILSEVNETDDTKM,6.376750709602099
+CC1(C)Cc2nc(sc2C(=O)N1)N1CCOc2ccc(cc12)C1CC1,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,6.809668301829708
+Nc1scc2c(nn(-c3ccccc3)c(=O)c12)C(=O)N\N=C\c1ccc(Cl)cc1,MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH,5.349692476868063
+COc1ccccc1C(O)CNCCOc1ccc(cc1)-n1ccnc1,MAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS,5.431798275933005
+Clc1cccc(c1)N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1,MTFRDILSVTFEGPRSSSSTGGSGAGGGAGTVGPEGGAVGGVPGATGGGAVVGTGSGEDNQSSTGEPGAAASGEVNGSAAVGGLVVSAQGVGVGVFLAAFILTAVAGNLLVILSVACNRHLQTVTNYFIVNLAVADLLLSAAVLPFSATMEVLGFWAFGRTFCDVWAAVDVLCCTASILSLCTISVDRYVGVRHSLKYPAIMTERKAAAILALLWAVALVVSVGPLLGWKEPVPPDERFCGITEEVGYAIFSSVCSFYLPMAVIVVMYCRVYVVARSTTRSLEAGIKREPGKASEVVLRIHCRGAATSAKGYPGTQSSKGHTLRSSLSVRLLKFSREKKAAKTLAIVVGVFVLCWFPFFFVLPLGSLFPQLKPSEGVFKVIFWLGYFNSCVNPLIYPCSSREFKRAFLRLLRCQCRRRRRRLWAVYGHHWRASTGDARSDCAPSPRIAPPGAPLALTAHPGAGSADTPETQDSVSSSRKPASALREWRLLGPLQRPTTQLRAKVSSLSHKIRSGARRAETACALRSEVEAVSLNVPQDGAEAVICQAYEPGDYSNLRETDI,8.694648630553376
+C(N=Nc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12,MALKLLSEKANSQALKVLLCSYYVKRPVEVSLSGAYATPILHHPAFKQPIIAPNEMARVILFYSVEPTSNNGGAADSSNGDGTASPVAGLTNLTLEHETWLEWEATTFTRAVHPLYTQRRQTAESLAVFSYLDKKISENDDRCVYSPAVEGKGAADPTDAVSTFFIDCIVWCAVLPALCESGVLRDSEKQQLPHLVKWFNTFQKEQKTLIDNAFENLSVQEAADFLRCPRVYKVSAKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTAAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRKKETLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLADDFSELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRSTENTKST,4.492778499484339
+Cc1c(NC(=O)c2ccc(cc2)-c2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12,QATCTGCMDLQTSLLSTGPNASNISDGQDNLTLPGSPPRTGSVSYINIIMPSVFGTICLLGIVGNSTVIFAVVKKSKLHWCSNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMTIDRYLATVHPISSTKFRKPSMATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVKILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRTVSNAQTADEERTESKGT,9.0
+Clc1cccc(CN([C@H]2CCNC2)C2CCOCC2)c1Cl,MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR,5.318758762624412
+COc1ccccc1-c1cccc(c1)-c1csc(n1)-c1ccccc1,MESLLGFLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEECGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHSDAPTAVTGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAATQRLNASFTWVASDGWGALESVVAGSERAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEERFHCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHRALCPNTTHLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTDDEVRFDRFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSFIPWASPSAGPLPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNATPVVKASGRELCYILLGGVFLCYCMTFVFIAKPSTAVCTLRRLGLGTAFSVCYSALLTKTNRIARIFGGAREGAQRPRFISPASQVAICLALISGQLLIVAAWLVVEAPGTGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSVVLGCLFAPKLHIILFQPQKNVVSHRAPTSRFGSAAPRASANLGQGSGSQFVPTVCNGREVVDSTTSSL,5.7423214251308154
+Fc1cccc(Oc2c(Cl)cccc2Cl)c1OC1CNC1,MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRDGDAQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI,6.785156151952302
+COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN(C)C,MSVGAMKKGVGRAVGLGGGSGCQATEEDPLPNCGACAPGQGGRRWRLPQPAWVEGSSARLWEQATGTGWMDLEASLLPTGPNASNTSDGPDNLTSAGSPPRTGSISYINIIMPSVFGTICLLGIIGNSTVIFAVVKKSKLHWCNNVPDIFIINLSVVDLLFLLGMPFMIHQLMGNGVWHFGETMCTLITAMDANSQFTSTYILTAMAIDRYLATVHPISSTKFRKPSVATLVICLLWALSFISITPVWLYARLIPFPGGAVGCGIRLPNPDTDLYWFTLYQFFLAFALPFVVITAAYVRILQRMTSSVAPASQRSIRLRTKRVTRTAIAICLVFFVCWAPYYVLQLTQLSISRPTLTFVYLYNAAISLGYANSCLNPFVYIVLCETFRKRLVLSVKPAAQGQLRAVSNAQTADEERTESKGT,5.71669877129645
+C[C@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)c1ccccc1,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,7.327902142064282
+CCc1c(C#N)c(c(C(O)=O)n1C)-c1ccc(cc1)-c1ccccc1SC,MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTPHIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDGTHPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALTYDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNIKFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLDPLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWFSLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSRAEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI,7.494850021680094
+Cc1cc(COc2ccc(cc2)S(=O)(=O)CC(C=C2CCSCC2)N(O)C=O)c2ccccc2n1,MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENAASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGETMIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGYDILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLIEEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC,4.6020599913279625
+C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)CC(=O)O[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@H]4C=CC(=O)[C@@]24C)OC(=O)C3=C)[C@@]2(C)[C@H]1C=CC2=O,MGFCRSALHPLSLLVQAIMLAMTLALGTLPAFLPCELQPHGLVNCNWLFLKSVPHFSMAAPRGNVTSLSLSSNRIHHLHDSDFAHLPSLRHLNLKWNCPPVGLSPMHFPCHMTIEPSTFLAVPTLEELNLSYNNIMTVPALPKSLISLSLSHTNILMLDSASLAGLHALRFLFMDGNCYYKNPCRQALEVAPGALLGLGNLTHLSLKYNNLTVVPRNLPSSLEYLLLSYNRIVKLAPEDLANLTALRVLDVGGNCRRCDHAPNPCMECPRHFPQLHPDTFSHLSRLEGLVLKDSSLSWLNASWFRGLGNLRVLDLSENFLYKCITKTKAFQGLTQLRKLNLSFNYQKRVSFAHLSLAPSFGSLVALKELDMHGIFFRSLDETTLRPLARLPMLQTLRLQMNFINQAQLGIFRAFPGLRYVDLSDNRISGASELTATMGEADGGEKVWLQPGDLAPAPVDTPSSEDFRPNCSTLNFTLDLSRNNLVTVQPEMFAQLSHLQCLRLSHNCISQAVNGSQFLPLTGLQVLDLSHNKLDLYHEHSFTELPRLEALDLSYNSQPFGMQGVGHNFSFVAHLRTLRHLSLAHNNIHSQVSQQLCSTSLRALDFSGNALGHMWAEGDLYLHFFQGLSGLIWLDLSQNRLHTLLPQTLRNLPKSLQVLRLRDNYLAFFKWWSLHFLPKLEVLDLAGNQLKALTNGSLPAGTRLRRLDVSCNSISFVAPGFFSKAKELRELNLSANALKTVDHSWFGPLASALQILDVSANPLHCACGAAFMDFLLEVQAAVPGLPSRVKCGSPGQLQGLSIFAQDLRLCLDEALSWDCFALSLLAVALGLGVPMLHHLCGWDLWYCFHLCLAWLPWRGRQSGRDEDALPYDAFVVFDKTQSAVADWVYNELRGQLEECRGRWALRLCLEERDWLPGKTLFENLWASVYGSRKTLFVLAHTDRVSGLLRASFLLAQQRLLEDRKDVVVLVILSPDGRRSRYVRLRQRLCRQSVLLWPHQPSGQRSFWAQLGMALTRDNHHFYNRNFCQGPTAE,5.136617651559212
+NCCCOc1cc2ncccc2cc1NC(=O)c1csc2cncnc12,MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGGFALSVAHGRKAHHYTIERELNGTYAIAGGRTHASPADLCHYHSQESDGLVCLLKKPFNRPQGVQPKTGPFEDLKENLIREYVKQTWNLQGQALEQAIISQKPQLEKLIATTAHEKMPWFHGKISREESEQIVLIGSKTNGKFLIRARDNNGSYALCLLHEGKVLHYRIDKDKTGKLSIPEGKKFDTLWQLVEHYSYKADGLLRVLTVPCQKIGTQGNVNFGGRPQLPGSHPATWSAGGIISRIKSYSFPKPGHRKSSPAQGNRQESTVSFNPYEPELAPWAADKGPQREALPMDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN,6.424812155072339
+CN(C1CCOCC1)C(=O)c1ccc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)cc1C,MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIREEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAHHYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVTCFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFMLKRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSGTLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRDVENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNLLLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFGTTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK,6.1938200260161125
+CCOc1c(cc(Cl)c(C#N)c1C1CN(CC2CCOC2)C1)C(C)n1nc(C)c2c(N)ncnc12,MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVNWLAHNVSKDNRQ,8.0
+O=C(N[C@H]1[C@@H]([C@@H]1c1ccccc1)c1ccccc1)N1CCCCC1,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,8.744727494896694
+CC(C)[N+]1([O-])C(=O)[C@]2(C)O[C@@](C)(c3c(O)n(c(O)c23)-c2ccc(C#N)c(c2)C(F)(F)F)C1=O,MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ,5.443697499232712
+C[C@H](NC(C)=O)c1ccc(cc1)C#Cc1ccc(OC2CCC2)cc1,MVLLLCLSCLIFSCLTFSWLKIWGKMTDSKPITKSKSEANLIPSQEPFPASDNSGETPQRNGEGHTLPKTPSQAEPASHKGPKDAGRRRNSLPPSHQKPPRNPLSSSDAAPSPELQANGTGTQGLEATDTNGLSSSARPQGQQAGSPSKEDKKQANIKRQLMTNFILGSFDDYSSDEDSVAGSSRESTRKGSRASLGALSLEAYLTTGEAETRVPTMRPSMSGLHLVKRGREHKKLDLHRDFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNERAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIVDIAKRIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKIASTVVAQTLQVPTLPWSGSGLTVEWTEDDLQQGKRISVPEDVYDKGCVKDVDEGLEAAERIGFPLMIKASEGGGGKGIRKAESAEDFPILFRQVQSEIPGSPIFLMKLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAPLAIFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNLPAAQLQIAMGVPLHRLKDIRLLYGESPWGVTPISFETPSNPPLARGHVIAARITSENPDEGFKPSSGTVQELNFRSSKNVWGYFSVAATGGLHEFADSQFGHCFSWGENREEAISNMVVALKELSIRGDFRTTVEYLINLLETESFQNNDIDTGWLDYLIAEKVQAEKPDIMLGVVCGALNVADAMFRTCMTDFLHSLERGQVLPADSLLNLVDVELIYGGVKYILKVARQSLTMFVLIMNGCHIEIDAHRLNDGGLLLSYNGNSYTTYMKEEVDSYRITIGNKTCVFEKENDPTVLRSPSAGKLTQYTVEDGGHVEAGSSYAEMEVMKMIMTLNVQERGRVKYIKRPGAVLEAGCVVARLELDDPSKVHPAEPFTGELPAQQTLPILGEKLHQVFHSVLENLTNVMSGFCLPEPVFSIKLKEWVQKLMMTLRHPSLPLLELQEIMTSVAGRIPAPVEKSVRRVMAQYASNITSVLCQFPSQQIATILDCHAATLQRKADREVFFINTQSIVQLVQRYRSGIRGYMKTVVLDLLRRYLRVEHHFQQAHYDKCVINLREQFKPDMSQVLDCIFSHAQVAKKNQLVIMLIDELCGPDPSLSDELISILNELTQLSKSEHCKVALRARQILIASHLPSYELRHNQVESIFLSAIDMYGHQFCPENLKKLILSETTIFDVLPTFFYHANKVVCMASLEVYVRRGYIAYELNSLQHRQLPDGTCVVEFQFMLPSSHPNRMTVPISITNPDLLRHSTELFMDSGFSPLCQRMGAMVAFRRFEDFTRNFDEVISCFANVPKDTPLFSEARTSLYSEDDCKSLREEPIHILNVSIQCADHLEDEALVPILRTFVQSKKNILVDYGLRRITFLIAQEKEFPKFFTFRARDEFAEDRIYRHLEPALAFQLELNRMRNFDLTAVPCANHKMHLYLGAAKVKEGVEVTDHRFFIRAIIRHSDLITKEASFEYLQNEGERLLLEAMDELEVAFNNTSVRTDCNHIFLNFVPTVIMDPFKIEESVRYMVMRYGSRLWKLRVLQAEVKINIRQTTTGSAVPIRLFITNESGYYLDISLYKEVTDSRSGNIMFHSFGNKQGPQHGMLINTPYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILTYTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAVKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQAGDGPRSTIRENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQVVHLLSTMDSPAST,7.154901959985743
+CN(C)c1nc2CCCn3cc(C4=C(C(=O)NC4=O)c4cn(CCCc1cc2)c1ccccc41)c1ccccc31,MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST,7.431798275933005
+CC1CCCCN1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1,MVALPMVLVLLLVLSRGESELDAKIPSTGDATEWRNPHLSMLGSCQPAPSCQKCILSHPSCAWCKQLNFTASGEAEARRCARREELLARGCPLEELEEPRGQQEVLQDQPLSQGARGEGATQLAPQRVRVTLRPGEPQQLQVRFLRAEGYPVDLYYLMDLSYSMKDDLERVRQLGHALLVRLQEVTHSVRIGFGSFVDKTVLPFVSTVPSKLRHPCPTRLERCQSPFSFHHVLSLTGDAQAFEREVGRQSVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGKLGGIFMPSDGHCHLDSNGLYSRSTEFDYPSVGQVAQALSAANIQPIFAVTSAALPVYQELSKLIPKSAVGELSEDSSNVVQLIMDAYNSLSSTVTLEHSSLPPGVHISYESQCEGPEKREGKAEDRGQCNHVRINQTVTFWVSLQATHCLPEPHLLRLRALGFSEELIVELHTLCDCNCSDTQPQAPHCSDGQGHLQCGVCSCAPGRLGRLCECSVAELSSPDLESGCRAPNGTGPLCSGKGHCQCGRCSCSGQSSGHLCECDDASCERHEGILCGGFGRCQCGVCHCHANRTGRACECSGDMDSCISPEGGLCSGHGRCKCNRCQCLDGYYGALCDQCPGCKTPCERHRDCAECGAFRTGPLATNCSTACAHTNVTLALAPILDDGWCKERTLDNQLFFFLVEDDARGTVVLRVRPQEKGADHTQAIVLGCVGGIVAVGLGLVLAYRLSVEIYDRREYSRFEKEQQQLNWKQDSNPLYKSAITTTINPRFQEADSPTL,8.8153085691824
+Fc1ccc(F)c(c1)[C@@H]1CCCN1c1ccc2ncc(NC(=O)C(F)(F)F)n2n1,MLRGGRRGQLGWHSWAAGPGSLLAWLILASAGAAPCPDACCPHGSSGLRCTRDGALDSLHHLPGAENLTELYIENQQHLQHLELRDLRGLGELRNLTIVKSGLRFVAPDAFHFTPRLSRLNLSFNALESLSWKTVQGLSLQELVLSGNPLHCSCALRWLQRWEEEGLGGVPEQKLQCHGQGPLAHMPNASCGVPTLKVQVPNASVDVGDDVLLRCQVEGRGLEQAGWILTELEQSATVMKSGGLPSLGLTLANVTSDLNRKNVTCWAENDVGRAEVSVQVNVSFPASVQLHTAVEMHHWCIPFSVDGQPAPSLRWLFNGSVLNETSFIFTEFLEPAANETVRHGCLRLNQPTHVNNGNYTLLAANPFGQASASIMAAFMDNPFEFNPEDPIPVSFSPVDTNSTSGDPVEKKDETPFGVSVAVGLAVFACLFLSTLLLVLNKCGRRNKFGINRPAVLAPEDGLAMSLHFMTLGGSSLSPTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG,7.657577319177793
+CC(=O)Nc1cccc(c1)C(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,7.863279432843593
+CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1,MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN,5.0
+CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3F)C(=O)NCCCCN=C=S)nc2n1C1CCCC1,MEGERKNNNKRWYFTREQLENSPSRRFGVDPDKELSYRQQAANLLQDMGQRLNVSQLTINTAIVYMHRFYMIQSFTQFPGNSVAPAALFLAAKVEEQPKKLEHVIKVAHTCLHPQESLPDTRSEAYLQQVQDLVILESIILQTLGFELTIDHPHTHVVKCTQLVRASKDLAQTSYFMATNSLHLTTFSLQYTPPVVACVCIHLACKWSNWEIPVSTDGKHWWEYVDATVTLELLDELTHEFLQILEKTPNRLKRIWNWRACEAAKKTKADDRGTDEKTSEQTILNMISQSSSDTTIAGLMSMSTSTTSAVPSLPVSEESSSNLTSVEMLPGKRWLSSQPSFKLEPTQGHRTSENLALTGVDHSLPQDGSNAFISQKQNSKSVPSAKVSLKEYRAKHAEELAAQKRQLENMEANVKSQYAYAAQNLLSHHDSHSSVILKMPIEGSENPERPFLEKADKTALKMRIPVAGGDKAASSKPEEIKMRIKVHAAADKHNSVEDSVTKSREHKEKHKTHPSNHHHHHNHHSHKHSHSQLPVGTGNKRPGDPKHSSQTSNLAHKTYSLSSSFSSSSSTRKRGPSEETGGAVFDHPAKIAKSTKSSSLNFSFPSLPTMGQMPGHSSDTSGLSFSQPSCKTRVPHSKLDKGPTGANGHNTTQTIDYQDTVNMLHSLLSAQGVQPTQPTAFEFVRPYSDYLNPRSGGISSRSGNTDKPRPPPLPSEPPPPLPPLPK,8.221848749616356
+CN1C2CCC1CC(C2)OC(=O)c1cccc2nc[nH]c12,MPLCIPQVLLALFLSVLIAQGEGSRRRATQAHSTTQPALLRLSDHLLANYKKGVRPVRDWRKPTLVSIDVIMYAILNVDEKNQVLTTYIWYRQFWTDEFLQWTPEDFDNVTKLSIPTDSIWVPDILINEFVDVGKSPSIPYVYVHHQGEVQNYKPLQLVTACSLDIYNFPFDVQNCSLTFTSWLHTIQDINISLWRTPEEVRSDKSIFINQGEWELLGVFTKFQEFSIETSNSYAEMKFYVVIRRRPLFYAVSLLLPSIFLMVVDIVGFCLPPDSGERVSFKITLLLGYSVFLIIVSDTLPATAIGTPLIGVYFVVCMALLVISLAETIFIVQLVHKQDLQRPVPDWLRHLVLDRIAWLLCLGEQPMAHRPPATFQANKTDDCSAMGNHCSHVGSPQDLEKTSRSRDSPLPPPREASLAVRGLLQELSSIRHSLEKRDEMREVARDWLRVGYVLDRLLFRIYLLAVLAYSITLVTLWSIWHYS,6.0
+CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C,MSKIFDLVVIGAGSGGLEAGWNAATLYKKRVAVIDVQTHHGPPHYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGVEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYLKGEKMETLPESSL,6.638272163982407
+C1C[C@@H](CN1)Oc1ccc(nc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12,MPQLYIYIRLLGAYLFIISRVQGQNLDSMLHGTGMKSDSDQKKSENGVTLAPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGSIRWLVLLISMAVCIIAMIIFSSCFCYKHYCKSISSRRRYNRDLEQDEAFIPVGESLKDLIDQSQSSGSGSGLPLLVQRTIAKQIQMVRQVGKGRYGEVWMGKWRGEKVAVKVFFTTEEASWFRETEIYQTVLMRHENILGFIAADIKGTGSWTQLYLITDYHENGSLYDFLKCATLDTRALLKLAYSAACGLCHLHTEIYGTQGKPAIAHRDLKSKNILIKKNGSCCIADLGLAVKFNSDTNEVDVPLNTRVGTKRYMAPEVLDESLNKNHFQPYIMADIYSFGLIIWEMARRCITGGIVEEYQLPYYNMVPSDPSYEDMREVVCVKRLRPIVSNRWNSDECLRAVLKLMSECWAHNPASRLTALRIKKTLAKMVESQDVKI,5.493765640387874
+NC(N)=NN=Cc1ccc(Cl)c(c1)C(F)(F)F,MNSFFGTPAASWCLLESDVSSAPDKEAGRERRALSVQQRGGPAWSGSLEWSRQSAGDRRRLGLSRQTAKSSWSRSRDRTCCCRRAWWILVPAADRARRERFIMNEKWDTNSSENWHPIWNVNDTKHHLYSDINITYVNYYLHQPQVAAIFIISYFLIFFLCMMGNTVVCFIVMRNKHMHTVTNLFILNLAISDLLVGIFCMPITLLDNIIAGWPFGNTMCKISGLVQGISVAASVFTLVAIAVDRFQCVVYPFKPKLTIKTAFVIIMIIWVLAITIMSPSAVMLHVQEEKYYRVRLNSQNKTSPVYWCREDWPNQEMRKIYTTVLFANIYLAPLSLIVIMYGRIGISLFRAAVPHTGRKNQEQWHVVSRKKQKIIKMLLIVALLFILSWLPLWTLMMLSDYADLSPNELQIINIYIYPFAHWLAFGNSSVNPIIYGFFNENFRRGFQEAFQLQLCQKRAKPMEAYALKAKSHVLINTSNQLVQESTFQNPHGETLLYRKSAEKPQQELVMEELKETTNSSEI,5.924818145381308
+CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,MSDSVILRSIKKFGEENDGFESDKSYNNDKKSRLQDEKKGDGVRVGFFQLFRFSSSTDIWLMFVGSLCAFLHGIAQPGVLLIFGTMTDVFIDYDVELQELQIPGKACVNNTIVWTNSSLNQNMTNGTRCGLLNIESEMIKFASYYAGIAVAVLITGYIQICFWVIAAARQIQKMRKFYFRRIMRMEIGWFDCNSVGELNTRFSDDINKINDAIADQMALFIQRMTSTICGFLLGFFRGWKLTLVIISVSPLIGIGAATIGLSVSKFTDYELKAYAKAGVVADEVISSMRTVAAFGGEKREVERYEKNLVFAQRWGIRKGIVMGFFTGFVWCLIFLCYALAFWYGSTLVLDEGEYTPGTLVQIFLSVIVGALNLGNASPCLEAFATGRAAATSIFETIDRKPIIDCMSEDGYKLDRIKGEIEFHNVTFHYPSRPEVKILNDLNMVIKPGEMTALVGPSGAGKSTALQLIQRFYDPCEGMVTVDGHDIRSLNIQWLRDQIGIVEQEPVLFSTTIAENIRYGREDATMEDIVQAAKEANAYNFIMDLPQQFDTLVGEGGGQMSGGQKQRVAIARALIRNPKILLLDMATSALDNESEAMVQEVLSKIQHGHTIISVAHRLSTVRAADTIIGFEHGTAVERGTHEELLERKGVYFTLVTLQSQGNQALNEEDIKDATEDDMLARTFSRGSYQDSLRASIRQRSKSQLSYLVHEPPLAVVDHKSTYEEDRKDKDIPVQEEVEPAPVRRILKFSAPEWPYMLVGSVGAAVNGTVTPLYAFLFSQILGTFSIPDKEEQRSQINGVCLLFVAMGCVSLFTQFLQGYAFAKSGELLTKRLRKFGFRAMLGQDIAWFDDLRNSPGALTTRLATDASQVQGAAGSQIGMIVNSFTNVTVAMIIAFSFSWKLSLVILCFFPFLALSGATQTRMLTGFASRDKQALEMVGQITNEALSNIRTVAGIGKERRFIEALETELEKPFKTAIQKANIYGFCFAFAQCIMFIANSASYRYGGYLISNEGLHFSYVFRVISAVVLSATALGRAFSYTPSYAKAKISAARFFQLLDRQPPISVYNTAGEKWDNFQGKIDFVDCKFTYPSRPDSQVLNGLSVSISPGQTLAFVGSSGCGKSTSIQLLERFYDPDQGKVMIDGHDSKKVNVQFLRSNIGIVSQEPVLFACSIMDNIKYGDNTKEIPMERVIAAAKQAQLHDFVMSLPEKYETNVGSQGSQLSRGEKQRIAIARAIVRDPKILLLDEATSALDTESEKTVQVALDKAREGRTCIVIAHRLSTIQNADIIAVMAQGVVIEKGTHEELMAQKGAYYKLVTTGSPIS,5.200659450546418
+CNC[C@@H]1CN(CCO1)c1cc(ccn1)-c1cc(NC(=O)c2ccnc(c2)C(C)(C)C#N)ccc1C,MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTVTSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPIPQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATEKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH,8.53313237964589
+OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1,MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA,6.425968732272281
+NC[C@H]1CC[C@H](CNC(=O)N2CCN(CC2)C(=O)O[C@H]2CCC[C@H](CCC2)OC(=O)N2CCN(CC2)C(=O)NC[C@H]2CC[C@H](CN)CC2)CC1,MLLLAPQMLSLLLLALPVLASPAYVAPAPGQALQQTGIVGGQEAPRSKWPWQVSLRVRGPYWMHFCGGSLIHPQWVLTAAHCVEPDIKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYIIQTGADIALLELEEPVNISSHIHTVTLPPASETFPPGMPCWVTGWGDVDNNVHLPPPYPLKEVEVPVVENHLCNAEYHTGLHTGHSFQIVRDDMLCAGSENHDSCQGDSGGPLVCKVNGT,7.795880017344075
+CCC1(O)CCN(CC1)c1ncnc(C)c1C#Cc1ccc(N)nc1,MLGTGPAAATTAATTSSNVSVLQQFASGLKSRNEETRAKAAKELQHYVTMELREMSQEESTRFYDQLNHHIFELVSSSDANERKGGILAIASLIGVEGGNATRIGRFANYLRNLLPSNDPVVMEMASKAIGRLAMAGDTFTAEYVEFEVKRALEWLGADRNEGRRHAAVLVLRELAISVPTFFFQQVQPFFDNIFVAVWDPKQAIREGAVAALRACLILTTQREPKEMQKPQWYRHTFEEAEKGFDETLAKEKGMNRDDRIHGALLILNELVRISSMEGERLREEMEEITQQQLVHDKYCKDLMGFGTKPRHITPFTSFQAVQPQQSNALVGLLGYSSHQGLMGFGTSPSPAKSTLVESRCCRDLMEEKFDQVCQWVLKCRNSKNSLIQMTILNLLPRLAAFRPSAFTDTQYLQDTMNHVLSCVKKEKERTAAFQALGLLSVAVRSEFKVYLPRVLDIIRAALPPKDFAHKRQKAMQVDATVFTCISMLARAMGPGIQQDIKELLEPMLAVGLSPALTAVLYDLSRQIPQLKKDIQDGLLKMLSLVLMHKPLRHPGMPKGLAHQLASPGLTTLPEASDVGSITLALRTLGSFEFEGHSLTQFVRHCADHFLNSEHKEIRMEAARTCSRLLTPSIHLISGHAHVVSQTAVQVVADVLSKLLVVGITDPDPDIRYCVLASLDERFDAHLAQAENLQALFVALNDQVFEIRELAICTVGRLSSMNPAFVMPFLRKMLIQILTELEHSGIGRIKEQSARMLGHLVSNAPRLIRPYMEPILKALILKLKDPDPDPNPGVINNVLATIGELAQVSGLEMRKWVDELFIIIMDMLQDSSLLAKRQVALWTLGQLVASTGYVVEPYRKYPTLLEVLLNFLKTEQNQGTRREAIRVLGLLGALDPYKHKVNIGMIDQSRDASAVSLSESKSSQDSSDYSTSEMLVNMGNLPLDEFYPAVSMVALMRIFRDQSLSHHHTMVVQAITFIFKSLGLKCVQFLPQVMPTFLNVIRVCDGAIREFLFQQLGMLVSFVKSHIRPYMDEIVTLMREFWVMNTSIQSTIILLIEQIVVALGGEFKLYLPQLIPHMLRVFMHDNSPGRIVSIKLLAAIQLFGANLDDYLHLLLPPIVKLFDAPEAPLPSRKAALETVDRLTESLDFTDYASRIIHPIVRTLDQSPELRSTAMDTLSSLVFQLGKKYQIFIPMVNKVLVRHRINHQRYDVLICRIVKGYTLADEEEDPLIYQHRMLRSGQGDALASGPVETGPMKKLHVSTINLQKAWGAARRVSKDDWLEWLRRLSLELLKDSSSPSLRSCWALAQAYNPMARDLFNAAFVSCWSELNEDQQDELIRSIELALTSQDIAEVTQTLLNLAEFMEHSDKGPLPLRDDNGIVLLGERAAKCRAYAKALHYKELEFQKGPTPAILESLISINNKLQQPEAAAGVLEYAMKHFGELEIQATWYEKLHEWEDALVAYDKKMDTNKDDPELMLGRMRCLEALGEWGQLHQQCCEKWTLVNDETQAKMARMAAAAAWGLGQWDSMEEYTCMIPRDTHDGAFYRAVLALHQDLFSLAQQCIDKARDLLDAELTAMAGESYSRAYGAMVSCHMLSELEEVIQYKLVPERREIIRQIWWERLQGCQRIVEDWQKILMVRSLVVSPHEDMRTWLKYASLCGKSGRLALAHKTLVLLLGVDPSRQLDHPLPTVHPQVTYAYMKNMWKSARKIDAFQHMQHFVQTMQQQAQHAIATEDQQHKQELHKLMARCFLKLGEWQLNLQGINESTIPKVLQYYSAATEHDRSWYKAWHAWAVMNFEAVLHYKHQNQARDEKKKLRHASGANITNATTAATTAATATTTASTEGSNSESEAESTENSPTPSPLQKKVTEDLSKTLLMYTVPAVQGFFRSISLSRGNNLQDTLRVLTLWFDYGHWPDVNEALVEGVKAIQIDTWLQVIPQLIARIDTPRPLVGRLIHQLLTDIGRYHPQALIYPLTVASKSTTTARHNAANKILKNMCEHSNTLVQQAMMVSEELIRVAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRISKQLPQLTSLELQYVSPKLLMCRDLELAVPGTYDPNQPIIRIQSIAPSLQVITSKQRPRKLTLMGSNGHEFVFLLKGHEDLRQDERVMQLFGLVNTLLANDPTSLRKNLSIQRYAVIPLSTNSGLIGWVPHCDTLHALIRDYREKKKILLNIEHRIMLRMAPDYDHLTLMQKVEVFEHAVNNTAGDDLAKLLWLKSPSSEVWFDRRTNYTRSLAVMSMVGYILGLGDRHPSNLMLDRLSGKILHIDFGDCFEVAMTREKFPEKIPFRLTRMLTNAMEVTGLDGNYRITCHTVMEVLREHKDSVMAVLEAFVYDPLLNWRLMDTNTKGNKRSRTRTDSYSAGQSVEILDGVELGEPAHKKTGTTVPESIHSFIGDGLVKPEALNKKAIQIINRVRDKLTGRDFSHDDTLDVPTQVELLIKQATSHENLCQCYIGWCPFW,8.301029995663981
+CC(C)(C)c1ccc(Nc2ccc(cc2)C(O)=O)cc1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,6.031517051446065
+C[C@@H]1C[C@H](N)CN(C1)c1ccncc1NC(=O)c1ccc2oc(cc2n1)-c1ccc(nc1)N1CCOCC1,MLTKPLQGPPAPPGTPTPPPGGKDREAFEAEYRLGPLLGKGGFGTVFAGHRLTDRLQVAIKVIPRNRVLGWSPLSDSVTCPLEVALLWKVGAGGGHPGVIRLLDWFETQEGFMLVLERPLPAQDLFDYITEKGPLGEGPSRCFFGQVVAAIQHCHSRGVVHRDIKDENILIDLRRGCAKLIDFGSGALLHDEPYTDFDGTRVYSPPEWISRHQYHALPATVWSLGILLYDMVCGDIPFERDQEILEAELHFPAHVSPDCCALIRRCLAPKPSSRPSLEEILLDPWMQTPAEDVPLNPSKGGPAPLAWSLLP,5.259637310505756
+CC(C)(C)Nc1nc(N2CCC(F)(F)C2)c2nnn(Cc3ccccc3Cl)c2n1,MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL,6.437707135543525
+C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(n1)-n1c(C)nc2ccccc12,MGEHGLELASMIPALRELGSATPEEYNTVVQKPRQILCQFIDRILTDVNVVAVELVKKTDSQPTSVMLLDFIQHIMKSSPLMFVNVSGSHEAKGSCIEFSNWIITRLLRIAATPSCHLLHKKICEVICSLLFLFKSKSPAIFGVLTKELLQLFEDLVYLHRRNVMGHAVEWPVVMSRFLSQLDEHMGYLQSAPLQLMSMQNLEFIEVTLLMVLTRIIAIVFFRRQELLLWQIGCVLLEYGSPKIKSLAISFLTELFQLGGLPAQPASTFFSSFLELLKHLVEMDTDQLKLYEEPLSKLIKTLFPFEAEAYRNIEPVYLNMLLEKLCVMFEDGVLMRLKSDLLKAALCHLLQYFLKFVPAGYESALQVRKVYVRNICKALLDVLGIEVDAEYLLGPLYAALKMESMEIIEEIQCQTQQENLSSNSDGISPKRRRLSSSLNPSKRAPKQTEEIKHVDMNQKSILWSALKQKAESLQISLEYSGLKNPVIEMLEGIAVVLQLTALCTVHCSHQNMNCRTFKDCQHKSKKKPSVVITWMSLDFYTKVLKSCRSLLESVQKLDLEATIDKVVKIYDALIYMQVNSSFEDHILEDLCGMLSLPWIYSHSDDGCLKLTTFAANLLTLSCRISDSYSPQAQSRCVFLLTLFPRRIFLEWRTAVYNWALQSSHEVIRASCVSGFFILLQQQNSCNRVPKILIDKVKDDSDIVKKEFASILGQLVCTLHGMFYLTSSLTEPFSEHGHVDLFCRNLKATSQHECSSSQLKASVCKPFLFLLKKKIPSPVKLAFIDNLHHLCKHLDFREDETDVKAVLGTLLNLMEDPDKDVRVAFSGNIKHILESLDSEDGFIKELFVLRMKEAYTHAQISRNNELKDTLILTTGDIGRAAKGDLVPFALLHLLHCLLSKSASVSGAAYTEIRALVAAKSVKLQSFFSQYKKPICQFLVESLHSSQMTALPNTPCQNADVRKQDVAHQREMALNTLSEIANVFDFPDLNRFLTRTLQVLLPDLAAKASPAASALIRTLGKQLNVNRREILINNFKYIFSHLVCSCSKDELERALHYLKNETEIELGSLLRQDFQGLHNELLLRIGEHYQQVFNGLSILASFASSDDPYQGPRDIISPELMADYLQPKLLGILAFFNMQLLSSSVGIEDKKMALNSLMSLMKLMGPKHVSSVRVKMMTTLRTGLRFKDDFPELCCRAWDCFVRCLDHACLGSLLSHVIVALLPLIHIQPKETAAIFHYLIIENRDAVQDFLHEIYFLPDHPELKKIKAVLQEYRKETSESTDLQTTLQLSMKAIQHENVDVRIHALTSLKETLYKNQEKLIKYATDSETVEPIISQLVTVLLKGCQDANSQARLLCGECLGELGAIDPGRLDFSTTETQGKDFTFVTGVEDSSFAYGLLMELTRAYLAYADNSRAQDSAAYAIQELLSIYDCREMETNGPGHQLWRRFPEHVREILEPHLNTRYKSSQKSTDWSGVKKPIYLSKLGSNFAEWSASWAGYLITKVRHDLASKIFTCCSIMMKHDFKVTIYLLPHILVYVLLGCNQEDQQEVYAEIMAVLKHDDQHTINTQDIASDLCQLSTQTVFSMLDHLTQWARHKFQALKAEKCPHSKSNRNKVDSMVSTVDYEDYQSVTRFLDLIPQDTLAVASFRSKAYTRAVMHFESFITEKKQNIQEHLGFLQKLYAAMHEPDGVAGVSAIRKAEPSLKEQILEHESLGLLRDATACYDRAIQLEPDQIIHYHGVVKSMLGLGQLSTVITQVNGVHANRSEWTDELNTYRVEAAWKLSQWDLVENYLAADGKSTTWSVRLGQLLLSAKKRDITAFYDSLKLVRAEQIVPLSAASFERGSYQRGYEYIVRLHMLCELEHSIKPLFQHSPGDSSQEDSLNWVARLEMTQNSYRAKEPILALRRALLSLNKRPDYNEMVGECWLQSARVARKAGHHQTAYNALLNAGESRLAELYVERAKWLWSKGDVHQALIVLQKGVELCFPENETPPEGKNMLIHGRAMLLVGRFMEETANFESNAIMKKYKDVTACLPEWEDGHFYLAKYYDKLMPMVTDNKMEKQGDLIRYIVLHFGRSLQYGNQFIYQSMPRMLTLWLDYGTKAYEWEKAGRSDRVQMRNDLGKINKVITEHTNYLAPYQFLTAFSQLISRICHSHDEVFVVLMEIIAKVFLAYPQQAMWMMTAVSKSSYPMRVNRCKEILNKAIHMKKSLEKFVGDATRLTDKLLELCNKPVDGSSSTLSMSTHFKMLKKLVEEATFSEILIPLQSVMIPTLPSILGTHANHASHEPFPGHWAYIAGFDDMVEILASLQKPKKISLKGSDGKFYIMMCKPKDDLRKDCRLMEFNSLINKCLRKDAESRRRELHIRTYAVIPLNDECGIIEWVNNTAGLRPILTKLYKEKGVYMTGKELRQCMLPKSAALSEKLKVFREFLLPRHPPIFHEWFLRTFPDPTSWYSSRSAYCRSTAVMSMVGYILGLGDRHGENILFDSLTGECVHVDFNCLFNKGETFEVPEIVPFRLTHNMVNGMGPMGTEGLFRRACEVTMRLMRDQREPLMSVLKTFLHDPLVEWSKPVKGHSKAPLNETGEVVNEKAKTHVLDIEQRLQGVIKTRNRVTGLPLSIEGHVHYLIQEATDENLLCQMYLGWTPYM,8.522878745280337
+FC(F)(F)c1ccc2oc(cc2c1)C(=O)NC[C@]1(NC(=O)NC1=O)C1CC1,MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRSYSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTQDGNADGKPCQFPFIFQGQSYSACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYSTCTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSERPTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYWRFSEGRGSRPQGPFLIADKWPALPRKLDSVFEERLSKKLFFFSGRQVWVYTGASVLGPRRLDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLDTHDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED,4.721246399047171
+COc1cc2nc(nc(Nc3c(C)cc(\C=C\C#N)cc3C)c2cc1OC)[S+]([O-])CC(=O)Nc1ccc(cc1)[N+]([O-])=O,PISPITVPVKLKPGMDGPKVKQWPLTEEKIKALTEICTEMEKEGKIEKIGPENPYNTPVFAIKKKDSTKWRKVVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIEQHRAKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN,7.958607314841775
+COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(nn4-c4ccc(C)cc4)C(C)C)c4ccccc34)n2)cc(c1)C#C,MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS,5.0
+Clc1cccc(c1)-c1cccc(n1)C(=O)NC1CCCCC1,MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC,7.013228265733755
+COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2)C(O)C1,MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV,6.950781977329818
+CCCNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C,MVLLLCLSCLIFSCLTFSWLKIWGKMTDSKPITKSKSEANLIPSQEPFPASDNSGETPQRNGEGHTLPKTPSQAEPASHKGPKDAGRRRNSLPPSHQKPPRNPLSSSDAAPSPELQANGTGTQGLEATDTNGLSSSARPQGQQAGSPSKEDKKQANIKRQLMTNFILGSFDDYSSDEDSVAGSSRESTRKGSRASLGALSLEAYLTTGEAETRVPTMRPSMSGLHLVKRGREHKKLDLHRDFTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNERAIRFVVMVTPEDLKANAEYIKMADHYVPVPGGPNNNNYANVELIVDIAKRIPVQAVWAGWGHASENPKLPELLCKNGVAFLGPPSEAMWALGDKIASTVVAQTLQVPTLPWSGSGLTVEWTEDDLQQGKRISVPEDVYDKGCVKDVDEGLEAAERIGFPLMIKASEGGGGKGIRKAESAEDFPILFRQVQSEIPGSPIFLMKLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAPLAIFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNLPAAQLQIAMGVPLHRLKDIRLLYGESPWGVTPISFETPSNPPLARGHVIAARITSENPDEGFKPSSGTVQELNFRSSKNVWGYFSVAATGGLHEFADSQFGHCFSWGENREEAISNMVVALKELSIRGDFRTTVEYLINLLETESFQNNDIDTGWLDYLIAEKVQAEKPDIMLGVVCGALNVADAMFRTCMTDFLHSLERGQVLPADSLLNLVDVELIYGGVKYILKVARQSLTMFVLIMNGCHIEIDAHRLNDGGLLLSYNGNSYTTYMKEEVDSYRITIGNKTCVFEKENDPTVLRSPSAGKLTQYTVEDGGHVEAGSSYAEMEVMKMIMTLNVQERGRVKYIKRPGAVLEAGCVVARLELDDPSKVHPAEPFTGELPAQQTLPILGEKLHQVFHSVLENLTNVMSGFCLPEPVFSIKLKEWVQKLMMTLRHPSLPLLELQEIMTSVAGRIPAPVEKSVRRVMAQYASNITSVLCQFPSQQIATILDCHAATLQRKADREVFFINTQSIVQLVQRYRSGIRGYMKTVVLDLLRRYLRVEHHFQQAHYDKCVINLREQFKPDMSQVLDCIFSHAQVAKKNQLVIMLIDELCGPDPSLSDELISILNELTQLSKSEHCKVALRARQILIASHLPSYELRHNQVESIFLSAIDMYGHQFCPENLKKLILSETTIFDVLPTFFYHANKVVCMASLEVYVRRGYIAYELNSLQHRQLPDGTCVVEFQFMLPSSHPNRMTVPISITNPDLLRHSTELFMDSGFSPLCQRMGAMVAFRRFEDFTRNFDEVISCFANVPKDTPLFSEARTSLYSEDDCKSLREEPIHILNVSIQCADHLEDEALVPILRTFVQSKKNILVDYGLRRITFLIAQEKEFPKFFTFRARDEFAEDRIYRHLEPALAFQLELNRMRNFDLTAVPCANHKMHLYLGAAKVKEGVEVTDHRFFIRAIIRHSDLITKEASFEYLQNEGERLLLEAMDELEVAFNNTSVRTDCNHIFLNFVPTVIMDPFKIEESVRYMVMRYGSRLWKLRVLQAEVKINIRQTTTGSAVPIRLFITNESGYYLDISLYKEVTDSRSGNIMFHSFGNKQGPQHGMLINTPYVTKDLLQAKRFQAQTLGTTYIYDFPEMFRQALFKLWGSPDKYPKDILTYTELVLDSQGQLVEMNRLPGGNEVGMVAFKMRFKTQEYPEGRDVIVIGNDITFRIGSFGPGEDLLYLRASEMARAEGIPKIYVAANSGARIGMAEEIKHMFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITDIIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQRVIQVENSHIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVPDDFEGVYTILEWLSYMPKDNHSPVPIITPTDPIDREIEFLPSRAPYDPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIMAPWAQTVVTGRARLGGIPVGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAVKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIPPYAELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKKDLIKSMRRIDPAYKKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQFADFHDTPGRMLEKGVISDILEWKTARTFLYWRLRRLLLEDQVKQEILQASGELSHVHIQSMLRRWFVETEGAVKAYLWDNNQVVVQWLEQHWQAGDGPRSTIRENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQHISPAERAQVVHLLSTMDSPAST,8.769551078621726
+CCCCNNC(=O)c1ccc(OC(F)(F)F)cc1,IPPMLYDADQQRIKFINMNGLMADPMKVYKDRQVMNMWSEQEKETFREKFMQHPKNFGLIASFLERKTVAECVLYYYLTKKNENYKSLVRRSYRRRGKSQQQQQ,5.041436116778033
+CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4cccnc4)c3n2)cc1,mehqllccevetirraypdanllndrvlramlkaeetcapsvsyfkcvqkevlpsmrkivatwmlevceeqkceeevfplamnyldrflslepvkksrlqllgatcmfvaskmketipltaeklciytdgsirpeellqmelllvnklkwnlaamtphdfiehflskmpeaeenkqiirkhaqtfvascatdvkfisnppsmvaagsvvaavqglnlrspnnflsyyrltrflsrvikcdpdclracqeqieallesslrqaqqnmdpkaaeeeeeeeeevdlactptdvrdvdi,5.853871964321762
+CC(C)(CO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O,MEDFNMESDSFEDFWKGEDLSNYSYSSTLPPFLLDAAPCEPESLEINKYFVVIIYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALADLLFALTLPIWAASKVNGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATRTLTQKRYLVKFICLSIWGLSLLLALPVLLFRRTVYSSNVSPACYEDMGNNTANWRMLLRILPQSFGFIVPLLIMLFCYGFTLRTLFKAHMGQKHRAMRVIFAVVLIFLLCWLPYNLVLLADTLMRTQVIQETCERRNHIDRALDATEILGILHSCLNPLIYAFIGQKFRHGLLKILAIHGLISKDSLPKDSRPSFVGSSSGHTSTTL,8.397940008672037
+CN1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cn1,MVSFKQVRVPLFTAIALVIVLLLAYFLPPRVRGGGRVSAAAITWVPKPNVEVWPVDPPPPVNFNKTAEQEYGDKEIKLPHWTPTLHTFQVPKNYTKANCTYCNTREYTFSYKERCFYFTKKKHTWNGCFQACAELYPCTYFYGPTPDILPVVTRNLNAIESLWVGVYRVGEGNWTSLDGGTFKVYQIFGSHCTYVSKFSTVPVSHHECSFLKPCLCVSQRSNS,5.55129368009492
+Cn1c2ccccc2nc(\C=C\c2ccccc2)c1=O,MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDWVIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE,4.1702589359191675
+Clc1cccc-2c1C(=O)c1nc3ccccc3c(=O)n-21,MLHFHYYDTSNKIMEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,4.362510270487489
+CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCOC(=O)N4CCC(Cc5ccccc5)CC4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12,MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ,7.259637310505756
+CC(N1CCN(CC1)C(=O)OC(C)(C)C)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3C)c2)c1,MQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDGQSVYKLTDFGAARELEDDEQFVSLYGTEEYLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLVLEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTLLLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVYEKLMKINLEAAELGEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQEYTNELQETLPQKMFTASSGIKHTMTPIYPSSNTLVEMTLGMKKLKEEMEGVVKELAENNHILERFGSLTMDGGLRNVDCL,7.782516055786093
+COc1nc(N)ncc1-c1nc2C(=O)N([C@H](c2n1C(C)C)c1ccc(Cl)cc1)c1cccc(Cl)c1F,MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCNRCWALRENWLPEDKGKDKGEISEKAKLENSTQAEEGFDVPDCKKTIVNDSRESCVEENDDKITQASQSQESEDYSQPSTSSSIIYSSQEDVKEFEREETQDKEESVESSLPLNAIEPCVICQGRPKNGCIVHGKTGHLMACFTCAKKLKKRNKPCPVCRQPIQMIVLTYFP,9.744727494896694
+COc1ncccc1NC(=O)N1CCC(CC1)N1CC(CC#N)(C1)n1ccc(c1)-c1ncnc2[nH]ccc12,FFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSF,8.0
+Cc1ccc(cc1)C1C2CSCCC2=C(C#N)C(=N)C1(C#N)C#N,MADAKVETHEFTAEISQLMSLIINTVYSNKEIFLRELISNASDALDKIRYQALSDPSQLESEPELFIRIIPQKDQKVLEIRDSGIGMTKADLVNNLGTIAKSGTKSFMEALSAGADVSMIGQFGVGFYSLFLVADHVQVISKHNDDEQYVWESNAGGKFTVTLDETNERLGRGTMLRLFLKEDQLEYLEEKRIKEVVKKHSEFVAYPIQLVVTKEVEKEVPETEEEDKAAEEDDKKPKLEEVKDEEDEKKEKKTKTVKEEVTETEELNKTKPLWTRNPSDITQDEYNAFYKSISNDWEDPLAVKHFSVEGQLEFRAILFVPKRAPFDAFESKKKKNNIKLYVRRVFITDDAEELIPEWLSFIKGVVDSEDLPLNLSREMLQQNKILKVIRKNIVKKMIETFNEISEDQEQFNQFYTAFSKNIKLGIHEDAQNRQSLAKLLRFYSTKSSEEMTSLSDYVTRMPEHQKNIYYITGESIKAVEKSPFLDALKAKNFEVLFMVDPIDEYAMTQLKEFEDKKLVDITKDFELEESDEEKAAREKEIKEYEPLTKALKDILGDQVEKVVVSYKLVDAPAAIRTGQFGWSANMERIMKAQALRDTTMSSYMSSKKTFEISPSSPIIKELKKKVETDGAEDKTVKDLTTLLFDTALLTSGFTLDEPSNFAHRINRLIALGLNIDDDSEETAVEPEATTTASTDEPAGESAMEEVD,4.7891199096931345
+COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccc(Cl)c(Cl)c2)cc1OC1CCCC1,MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSDSAERAERERQPHRPIERADAMDTSDRPGLRTTRMSWPSSFHGTGTGSGGAGGGSSRRFEAENGPTPSPGRSPLDSQASPGLVLHAGAATSQRRESFLYRSDSDYDMSPKTMSRNSSVTSEAHAEDLIVTPFAQVLASLRSVRSNFSLLTNVPVPSNKRSPLGGPTPVCKATLSEETCQQLARETLEELDWCLEQLETMQTYRSVSEMASHKFKRMLNRELTHLSEMSRSGNQVSEYISTTFLDKQNEVEIPSPTMKEREKQQAPRPRPSQPPPPPVPHLQPMSQITGLKKLMHSNSLNNSNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAIRQSPSPPPEEESRGPGHPPLPDKFQFELTLEEEEEEEISMAQIPCTAQEALTAQGLSGVEEALDATIAWEASPAQESLEVMAQEASLEAELEAVYLTQQAQSTGSAPVAPDEFSSREEFVVAVSHSSPSALALQSPLLPAWRTLSVSEHAPGLPGLPSTAAEVEAQREHQAAKRACSACAGTFGEDTSALPAPGGGGSGGDPT,6.779891911959945
+Cc1csc2nc([nH]c(=O)c12)C(=O)NCc1cccc(OCCOc2nc[nH]n2)c1,MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQSTRKNGTNVIVEKLKEMQRFFGLNVTGKPNEETLDMMKKPRCGVPDSGGFMLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYGLSSNPIQPTGPSTPKPCDPSLTFDAITTLRGEILFFKDRYFWRRHPQLQRVEMNFISLFWPSLPTGIQAAYEDFDRDLIFLFKGNQYWALSGYDILQGYPKDISNYGFPSSVQAIDAAVFYRSKTYFFVNDQFWRYDNQRQFMEPGYPKSISGAFPGIESKVDAVFQQEHFFHVFSGPRYYAFDLIAQRVTRVARGNKWLNCRYG,7.958607314841775
+CC(C)(C)CC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)c1cncc(Cl)c1)c1ccc(cc1)C(=O)NCc1nn[nH]n1,MPLTQLHCPHLLLLLLVLSCLPEAPSAQVMDFLFEKWKLYSDQCHHNLSLLPPPTELVCNRTFDKYSCWPDTPPNTTANISCPWYLPWYHKVQHRLVFKRCGPDGQWVRGPRGQPWRNASQCQLDDEEIEVQKGVAKMYSSQQVMYTVGYSLSLGALLLALVILLGLRKLHCTRNYIHGNLFASFVLKAGSVLVIDWLLKTRYSQKIGDDLSVSVWLSDGAMAGCRVATVIMQYGIIANYCWLLVEGVYLYSLLSLATFSERSFFSLYLGIGWGAPLLFVIPWVVVKCLFENVQCWTSNDNMGFWWILRIPVFLALLINFFIFVHIIHLLVAKLRAHQMHYADYKFRLARSTLTLIPLLGVHEVVFAFVTDEHAQGTLRSTKLFFDLFLSSFQGLLVAVLYCFLNKEVQAELMRRWRQWQEGKALQEERLASSHGSHMAPAGPCHGDPCEKLQLMSAGSSSGTGCVPSMETSLASSLPRLADSPT,7.075720713938118
+C[C@@H]1CCCN1CCc1ccc2nc(ccc2c1)-c1csc(n1)-c1ccc(OCC(F)(F)F)nc1,MERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGRCIPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHGSLEQCWK,7.236572006437062
+O=c1ccc(cn1-c1ccccc1)C1CCCC1,MDYLLMIFSLLFVACQGAPETAVLGAELSAVGENGGEKPTPSPPWRLRRSKRCSCSSLMDKECVYFCHLDIIWVNTPEHVVPYGLGSPRSKRALENLLPTKATDRENRCQCASQKDKKCWNFCQAGKELRAEDIMEKDWNNHKKGKDCSKLGKKCIYQQLVRGRKIRRSSEEHLRQTRSETMRNSVKSSFHDPKLKGKPSRERYVTHNRAHW,3.9030899869919433
+COc1ccc(CN2C[C@]3(CC[C@@](CC3)(N(C)C)c3ccccc3)N(CC3CCOC3)C2=O)cc1,MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSNIEQQNSTRIRQNTRDHPSTANTVDRTNHQLENLEAETAPLP,7.721246399047171
+CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS,7.669586226650809
+COc1cc2OC[C@H]3[C@H](CN4CCN(C\C=C\c5ccc(Cl)cc5)CC4)ON=C3c2cc1OC,METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAVPSPGAGDDTRHSIPATTTTLVAELHQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIILSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFFLMLITLGLDSTFAGLEGVITAVLDEFPHVWAKRRERFVLAVVITCFFGSLVTLTFGGAYVVKLLEEYATGPAVLTVALIEAVAVSWFYGITQFCRDVKEMLGFSPGWFWRICWVAISPLFLLFIICSFLMSPPQLRLFQYNYPYWSIILGYCIGTSSFICIPTYIAYRLIITPGTFKERIIKSITPETPTEIPCGDIRLNAV,8.886056647693163
+NC(N)=Nc1ccc(cc1)C(=O)NCCC(=O)N1CCC(CC(O)=O)CC1,MARALCPLQALWLLEWVLLLLGPCAAPPAWALNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVVKASVQLLVQDSLNPAVKSCVLPQTKTPVSCFNIQMCVGATGHNIPQKLSLNAELQLDRQKPRQGRRVLLLGSQQAGTTLNLDLGGKHSPICHTTMAFLRDEADFRDKLSPIVLSLNVSLPPTEAGMAPAVVLHGDTHVQEQTRIVLDCGEDDVCVPQLQLTASVTGSPLLVGADNVLELQMDAANEGEGAYEAELAVHLPQGAHYMRALSNVEGFERLICNQKKENETRVVLCELGNPMKKNAQIGIAMLVSVGNLEEAGESVSFQLQIRSKNSQNPNSKIVLLDVPVRAEAQVELRGNSFPASLVVAAEEGEREQNSLDSWGPKVEHTYELHNNGPGTVNGLHLSIHLPGQSQPSDLLYILDIQPQGGLQCFPQPPVNPLKVDWGLPIPSPSPIHPAHHKRDRRQIFLPEPEQPSRLQDPVLVSCDSAPCTVVQCDLQEMARGQRAMVTVLAFLWLPSLYQRPLDQFVLQSHAWFNVSSLPYAVPPLSLPRGEAQVWTQLLRALEERAIPIWWVLVGVLGGLLLLTILVLAMWKVGFFKRNRPPLEEDDEEGE,3.7000005038830164
+CN1CCCC1CCOC(=O)Nc1ccc(F)cc1-c1cccc(N)c1,MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFSSPDGTTDDPLGGHTVWQVVFIAFLTGILALVTIIGNILVIVSFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLAIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAETENFVHPTGSSRSCSSYELQQQSMKRSNRRKYGRCHFWFTTKSWKPSSEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSTILNSTKLPSSDNLQVPEEELGMVDLERKADKLQAQKSVDDGGSFPKSFSKLPIQLESAVDTAKTSDVNSSVGKSTATLPLSFKEATLAKRFALKTRSQITKRKRMSLVKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTFWNLGYWLCYINSTVNPVCYALCNKTFRTTFKMLLLCQCDKKKRRKQQYQQRQSVIFHKRAPEQAL,7.425968732272281
+C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(cc(Cl)c12)N=S1(=O)CCCC1)c1cc(C)no1,MVQKKPAELQGFHRSFKGQNPFELAFSLDQPDHGDSDFGLQCSARPDMPASQPIDIPDAKKRGKKKKRGRATDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPGHIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSHIHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVSPVKICDFDLGSGIKLNGDCSPISTPELLTPCGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGYPPFVGRCGSDCGWDRGEACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLVRDAKQRLSAAQVLQHPWVQGCAPENTLPTPMVLQRNSCAKDLTSFAAEAIAMNRQLAQHDEDLAEEEAAGQGQPVLVRATSRCLQLSPPSQSKLAQRRQRASLSSAPVVLVGDHA,8.698970004336019
+COc1ccc2[nH]cc(CCN)c2c1,MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNENVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENRKPLQLILVNTIPALAYKSSQLQVGQKKNSQEDAEQTVDDCSMVTLGKQQSEENCTDNIETVNEKVSCV,6.161150909262744
+Fc1cc(ccc1C[C@H](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C#N)C1CCN(CC1)C1CCOC1,MGAGPSLLLAALLLLLSGDGAVRCDTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKVGTASENVYVNIAHLKNSQEKYSNRLYKYDHNFVKAINAIQKSWTATTYMEYETLTLGDMIRRSGGHSRKIPRPKPAPLTAEIQQKILHLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQTPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDSPCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDDFLHYKKGIYHHTGLRDPFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGTDECAIESIAVAATPIPKL,7.549750891680639
+CC(C)=CCC\C(C)=C\CCC(=C)C(O)Cc1c(O)cc(C)c(C=O)c1O,MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSTENDSPTNVQQ,4.0
+CCn1c(I)nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1I,MENDTVSEMNQTELQPQAAVALEYQVVTILLVVIICGLGIVGNIMVVLVVMRTKHMRTPTNCYLVSLAVADLMVLVAAGLPNITDSIYGSWVYGYVGCLCITYLQYLGINASSCSITAFTIERYIAICHPIKAQFLCTFSRAKKIIIFVWAFTSIYCMLWFFLLDLNISTYKNAVVVSCGYKISRNYYSPIYLMDFGVFYVVPMILATVLYGFIARILFLNPIPSDPKENSKMWKNDSIHQNKNLNLNATNRCFNSTVSSRKQVTKMLAVVVILFALLWMPYRTLVVVNSFLSSPFQENWFLLFCRICIYLNSAINPVIYNLMSQKFRAAFRKLCNCKQKPTEKAANYSVALNYSVIKESDRFSTELEDITVTDTYVSTTKVSFDDTCLASEN,4.301029995663981
+COc1cc(C[C@H]2NCCc3cc(O)c(O)cc23)cc(OC)c1OC,MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL,5.0
+OC(=O)[C@H](CCN(CCCCc1ccc2CCCNc2n1)CCC(F)F)Nc1ccnc(n1)C(F)(F)F,MGIELLCLFFLFLGRNDHVQGGCALGGAETCEDCLLIGPQCAWCAQENFTHPSGVGERCDTPANLLAKGCQLNFIENPVSQVEILKNKPLSVGRQKNSSDIVQIAPQSLILKLRPGGAQTLQVHVRQTEDYPVDLYYLMDLSASMDDDLNTIKELGSRLSKEMSKLTSNFRLGFGSFVEKPVSPFVKTTPEEIANPCSSIPYFCLPTFGFKHILPLTNDAERFNEIVKNQKISANIDTPEGGFDAIMQAAVCKEKIGWRNDSLHLLVFVSDADSHFGMDSKLAGIVIPNDGLCHLDSKNEYSMSTVLEYPTIGQLIDKLVQNNVLLIFAVTQEQVHLYENYAKLIPGATVGLLQKDSGNILQLIISAYEELRSEVELEVLGDTEGLNLSFTAICNNGTLFQHQKKCSHMKVGDTASFSVTVNIPHCERRSRHIIIKPVGLGDALELLVSPECNCDCQKEVEVNSSKCHHGNGSFQCGVCACHPGHMGPRCECGEDMLSTDSCKEAPDHPSCSGRGDCYCGQCICHLSPYGNIYGPYCQCDNFSCVRHKGLLCGGNGDCDCGECVCRSGWTGEYCNCTTSTDSCVSEDGVLCSGRGDCVCGKCVCTNPGASGPTCERCPTCGDPCNSKRSCIECHLSAAGQAREECVDKCKLAGATISEEEDFSKDGSVSCSLQGENECLITFLITTDNEGKTIIHSINEKDCPKPPNIPMIMLGVSLAILLIGVVLLCIWKLLVSFHDRKEVAKFEAERSKAKWQTGTNPLYRGSTSTFKNVTYKHREKQKVDLSTDC,6.823908740944319
+Cn1nc2CCc3cnc(Nc4ccn(CCN5CCCC5)n4)nc3-c2c1-c1ccccc1,MKSGSGGGSPTSLWGLLFLSAALSLWPTSGEICGPGIDIRNDYQQLKRLENCTVIEGYLHILLISKAEDYRSYRFPKLTVITEYLLLFRVAGLESLGDLFPNLTVIRGWKLFYNYALVIFEMTNLKDIGLYNLRNITRGAIRIEKNADLCYLSTVDWSLILDAVSNNYIVGNKPPKECGDLCPGTMEEKPMCEKTTINNEYNYRCWTTNRCQKMCPSTCGKRACTENNECCHPECLGSCSAPDNDTACVACRHYYYAGVCVPACPPNTYRFEGWRCVDRDFCANILSAESSDSEGFVIHDGECMQECPSGFIRNGSQSMYCIPCEGPCPKVCEEEKKTKTIDSVTSAQMLQGCTIFKGNLLINIRRGNNIASELENFMGLIEVVTGYVKIRHSHALVSLSFLKNLRLILGEEQLEGNYSFYVLDNQNLQQLWDWDHRNLTIKAGKMYFAFNPKLCVSEIYRMEEVTGTKGRQSKGDINTRNNGERASCESDVLHFTSTTTSKNRIIITWHRYRPPDYRDLISFTVYYKEAPFKNVTEYDGQDACGSNSWNMVDVDLPPNKDVEPGILLHGLKPWTQYAVYVKAVTLTMVENDHIRGAKSEILYIRTNASVPSIPLDVLSASNSSSQLIVKWNPPSLPNGNLSYYIVRWQRQPQDGYLYRHNYCSKDKIPIRKYADGTIDIEEVTENPKTEVCGGEKGPCCACPKTEAEKQAEKEEAEYRKVFENFLHNSIFVPRPERKRRDVMQVANTTMSSRSRNTTAADTYNITDPEELETEYPFFESRVDNKERTVISNLRPFTLYRIDIHSCNHEAEKLGCSASNFVFARTMPAEGADDIPGPVTWEPRPENSIFLKWPEPENPNGLILMYEIKYGSQVEDQRECVSRQEYRKYGGAKLNRLNPGNYTARIQATSLSGNGSWTDPVFFYVQAKTGYENFIHLIIALPVAVLLIVGGLVIMLYVFHRKRNNSRLGNGVLYASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENKLPEPEELDLEPENMESVPLDPSASSSSLPLPDRHSGHKAENGPGPGVLVLRASFDERQPYAHMNGGRKNERALPLPQSSTC,8.522878745280337
+O=C(Nc1cc(ccn1)-c1[nH]c2CCCC(=O)c2c1Nc1ccccc1)c1ccccc1,MDTPENVLQMLEAHMQSYKGNDPLGEWERYIQWVEENFPENKEYLITLLEHLMKEFLDKKKYHNDPRFISYCLKFAEYNSDLHQFFEFLYNHGIGTLSSPLYIAWAGHLEAQGELQHASAVLQRGIQNQAEPREFLQQQYRLFQTRLTETHLPAQARTSEPLHNVQVLNQMITSKSNPGNNMACISKNQGSELSGVISSACDKESNMERRVITISKSEYSVHSSLASKVDVEQVVMYCKEKLIRGESEFSFEELRAQKYNQRRKHEQWVNEDRHYMKRKEANAFEEQLLKQKMDELHKKLHQVVETSHEDLPASQERSEVNPARMGPSVGSQQELRAPCLPVTYQQTPVNMEKNPREAPPVVPPLANAISAALVSPATSQSIAPPVPLKAQTVTDSMFAVASKDAGCVNKSTHEFKPQSGAEIKEGCETHKVANTSSFHTTPNTSLGMVQATPSKVQPSPTVHTKEALGFIMNMFQAPTLPDISDDKDEWQSLDQNEDAFEAQFQKNVRSSGAWGVNKIISSLSSAFHVFEDGNKENYGLPQPKNKPTGARTFGERSVSRLPSKPKEEVPHAEEFLDDSTVWGIRCNKTLAPSPKSPGDFTSAAQLASTPFHKLPVESVHILEDKENVVAKQCTQATLDSCEENMVVPSRDGKFSPIQEKSPKQALSSHMYSASLLRLSQPAAGGVLTCEAELGVEACRLTDTDAAIAEDPPDAIAGLQAEWMQMSSLGTVDAPNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQLGSKLVYVHHLLGEGAFAQVYEATQGDLNDAKNKQKFVLKVQKPANPWEFYIGTQLMERLKPSMQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKVMPQGLVISFAMRMLYMIEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDLSAGLALIDLGQSIDMKLFPKGTIFTAKCETSGFQCVEMLSNKPWNYQIDYFGVAATVYCMLFGTYMKVKNEGGECKPEGLFRRLPHLDMWNEFFHVMLNIPDCHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRSRK,7.752026733638194
+Cn1c2ncc(cc2n(Cc2cccnc2)c1=O)-c1cccc(c1F)C(F)(F)F,MKPRAECCSPKFWLVLAVLAVSGSRARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIVTENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSASSIDGLYDCDNPPFTTQSRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHIKHGTGDKHGVVSGVPAPWEKNLTNVEWEDRSGGNFCRSCPSKLHNYSTTVTGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASTTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMSAGESTFANNKSSVPTAGHHHHNNPGGGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKARPDFRALVTNKPVVSALHGAVPARFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,7.309803919971486
+Fc1cc(CN2CCO[C@H](Cc3cc(Cl)cc(Cl)c3)C2)c(cc1C(=O)NS(=O)(=O)C1CC1)C1CC1,MAMLPPPGPQSFVHFTKQSLALIEQRIAERKSKEPKEEKKDDDEEAPKPSSDLEAGKQLPFIYGDIPPGMVSEPLEDLDPYYADKKTFIVLNKGKTIFRFNATPALYMLSPFSPLRRISIKILVHSLFSMLIMCTILTNCIFMTMNNPPDWTKNVEYTFTGIYTFESLVKILARGFCVGEFTFLRDPWNWLDFVVIVFAYLTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLKHKCFRNSLENNETLESIMNTLESEEDFRKYFYYLEGSKDALLCGFSTDSGQCPEGYTCVKIGRNPDYGYTSFDTFSWAFLALFRLMTQDYWENLYQQTLRAAGKTYMIFFVVVIFLGSFYLINLILAVVAMAYEEQNQANIEEAKQKELEFQQMLDRLKKEQEEAEAIAAAAAEYTSIRRSRIMGLSESSSETSKLSSKSAKERRNRRKKKNQKKLSSGEEKGDAEKLSKSESEDSIRRKSFHLGVEGHRRAHEKRLSTPNQSPLSIRGSLFSARRSSRTSLFSFKGRGRDIGSETEFADDEHSIFGDNESRRGSLFVPHRPQERRSSNISQASRSPPMLPVNGKMHSAVDCNGVVSLVDGRSALMLPNGQLLPEVIIDKATSDDSGTTNQIHKKRRCSSYLLSEDMLNDPNLRQRAMSRASILTNTVEELEESRQKCPPWWYRFAHKFLIWNCSPYWIKFKKCIYFIVMDPFVDLAITICIVLNTLFMAMEHHPMTEEFKNVLAIGNLVFTGIFAAEMVLKLIAMDPYEYFQVGWNIFDSLIVTLSLVELFLADVEGLSVLRSFRLLRVFKLAKSWPTLNMLIKIIGNSVGALGNLTLVLAIIVFIFAVVGMQLFGKSYKECVCKINDDCTLPRWHMNDFFHSFLIVFRVLCGEWIETMWDCMEVAGQAMCLIVYMMVMVIGNLVVLNLFLALLLSSFSSDNLTAIEEDPDANNLQIAVTRIKKGINYVKQTLREFILKAFSKKPKISREIRQAEDLNTKKENYISNHTLAEMSKGHNFLKEKDKISGFGSSVDKHLMEDSDGQSFIHNPSLTVTVPIAPGESDLENMNAEELSSDSDSEYSKVRLNRSSSSECSTVDNPLPGEGEEAEAEPMNSDEPEACFTDGCVWRFSCCQVNIESGKGKIWWNIRKTCYKIVEHSWFESFIVLMILLSSGALAFEDIYIERKKTIKIILEYADKIFTYIFILEMLLKWIAYGYKTYFTNAWCWLDFLIVDVSLVTLVANTLGYSDLGPIKSLRTLRALRPLRALSRFEGMRVVVNALIGAIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFYECINTTDGSRFPASQVPNRSECFALMNVSQNVRWKNLKVNFDNVGLGYLSLLQVATFKGWTIIMYAAVDSVNVDKQPKYEYSLYMYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQKKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPGNKIQGCIFDLVTNQAFDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKLISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLARIGRILRLVKGAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYAIFGMSNFAYVKKEDGINDMFNFETFGNSMICLFQITTSAGWDGLLAPILNSKPPDCDPKKVHPGSSVEGDCGNPSVGIFYFVSYIIISFLVVVNMYIAVILENFSVATEESTEPLSEDDFEMFYEVWEKFDPDATQFIEFSKLSDFAAALDPPLLIAKPNKVQLIAMDLPMVSGDRIHCLDILFAFTKRVLGESGEMDSLRSQMEERFMSANPSKVSYEPITTTLKRKQEDVSATVIQRAYRRYRLRQNVKNISSIYIKDGDRDDDLLNKKDMAFDNVNENSSPEKTDATSSTTSPPSYDSVTKPDKEKYEQDRTEKEDKGKDSKESKK,8.568636235841012
+N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,MANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPASRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR,5.508638306165727
+CN1C(=O)C[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1,MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFVRILGCQCRGRGRRRRRRRRRLGGCAYTYRPWTRGGSLERSQSRKDSLDDSGSCLSGSQRTLPSASPSPGYLGRGAPPPVELCAFPEWKAPGALLSLPAPEPPGRRGRHDSGPLFTFKLLTEPESPGTDGGASNGGCEAAADVANGQPGFKSNMPLAPGQF,5.698970004336019
+COc1ccc(cc1)[C@@H](N(C)C(=O)c1cc(O)no1)C(=O)Nc1cc(F)c(c(F)c1)[Si](C)(C)C,MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK,8.366531544420413
+CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(O)=O,MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP,5.08196966321512
+Oc1ccccc1CNCCCNCc1ccccc1O,MPRRSLHAAAVLLLVILKEQPSSPAPVNGSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQVQVCTAAGLSLGIILSLALAGILGICIVVVVSIWLFRRKSIKKGDNKGVIYKPATKMETEAHA,7.3979400086720375
+COc1cccc2C(CCCc12)NC(=O)c1cccc(O)c1O,MGPRAKTISSLFFLLWVLAEPAENSDFYLPGDYLLGGLFSLHANMKGIVHLNFLQVPMCKEYEVKVIGYNLMQAMRFAVEEINNDSSLLPGVLLGYEIVDVCYISNNVQPVLYFLAHEDNLLPIQEDYSNYISRVVAVIGPDNSESVMTVANFLSLFLLPQITYSAISDELRDKVRFPALLRTTPSADHHIEAMVQLMLHFRWNWIIVLVSSDTYGRDNGQLLGERVARRDICIAFQETLPTLQPNQNMTSEERQRLVTIVDKLQQSTARVVVVFSPDLTLYHFFNEVLRQNFTGAVWIASESWAIDPVLHNLTELRHLGTFLGITIQSVPIPGFSEFREWGPQAGPPPLSRTSQSYTCNQECDNCLNATLSFNTILRLSGERVVYSVYSAVYAVAHALHSLLGCDKSTCTKRVVYPWQLLEEIWKVNFTLLDHQIFFDPQGDVALHLEIVQWQWDRSQNPFQSVASYYPLQRQLKNIQDISWHTINNTIPMSMCSKRCQSGQKKKPVGIHVCCFECIDCLPGTFLNHTEDEYECQACPNNEWSYQSETSCFKRQLVFLEWHEAPTIAVALLAALGFLSTLAILVIFWRHFQTPIVRSAGGPMCFLMLTLLLVAYMVVPVYVGPPKVSTCLCRQALFPLCFTICISCIAVRSFQIVCAFKMASRFPRAYSYWVRYQGPYVSMAFITVLKMVIVVIGMLATGLSPTTRTDPDDPKITIVSCNPNYRNSLLFNTSLDLLLSVVGFSFAYMGKELPTNYNEAKFITLSMTFYFTSSVSLCTFMSAYSGVLVTIVDLLVTVLNLLAISLGYFGPKCYMILFYPERNTPAYFNSMIQGYTMRRD,5.61261017366127
+Nc1nc2n(CCN(CCOCc3ccccc3)CCP(O)(O)=O)cnc2c(=O)[nH]1,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,5.721246399047171
+Cl.OC(=O)C(Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccccc1,MRARPRPRPLWATVLALGALAGVGVGGPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCAPESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNFSIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLRIGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQVTRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTTDAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLSQKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGKIRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIEAKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNNGNGTFECGVCRCGPGWLGSQCECSEEDYRPSQQDECSPREGQPVCSQRGECLCGQCVCHSSDFGKITGKYCECDDFSCVRYKGEMCSGHGQCSCGDCLCDSDWTGYYCNCTTRTDTCMSSNGLLCSGRGKCECGSCVCIQPGSYGDTCEKCPTCPDACTFKKECVECKKFDRGALHDENTCNRYCRDEIESVKELKDTGKDAVNCTYKNEDDCVVRFQYYEDSSGKSILYVVEEPECPKGPDILVVLLSVMGAILLIGLAALLIWKLLITIHDRKEFAKFEEERARAKWDTANNPLYKEATSTFTNITYRGT,6.7447274948966935
+Cc1cn(cn1)-c1ccc(cc1OC(F)(F)F)-c1nc(Nc2cc(ccc2F)C(F)(F)F)n(C)n1,MGAAVFFGCTFVAFGPAFALFLITVAGDPLRVIILVAGAFFWLVSLLLASVVWFILVHVTDRSDARLQYGLLIFGAAVSVLLQEVFRFAYYKLLKKADEGLASLSEDGRSPISIRQMAYVSGLSFGIISGVFSVINILADALGPGVVGIHGDSPYYFLTSAFLTAAIILLHTFWGVVFFDACERRRYWALGLVVGSHLLTSGLTFLNPWYEASLLPIYAVTVSMGLWAFITAGGSLRSIQRSLLCRRQEDSRVMVYSALRIPPED,6.102372908709558
+Cn1c(SCCCN2CC3CCN(C3C2)c2c(F)cccc2F)nnc1-c1cc[nH]c(=O)c1,MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC,7.6595558851598815
+NCCc1ccc(cc1)S(N)(=O)=O,MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK,6.0
+Fc1cc(CN2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c(cc1C(=O)NS(=O)(=O)C1CC1)C1CC1,MDDRCYPVIFPDERNFRPFTSDSLAAIEKRIAIQKEKKKSKDQTGEVPQPRPQLDLKASRKLPKLYGDIPRELIGKPLEDLDPFYRNHKTFMVLNRKRTIYRFSAKHALFIFGPFNSIRSLAIRVSVHSLFSMFIIGTVIINCVFMATGPAKNSNSNNTDIAECVFTGIYIFEALIKILARGFILDEFSFLRDPWNWLDSIVIGIAIVSYIPGITIKLLPLRTFRVFRALKAISVVSRLKVIVGALLRSVKKLVNVIILTFFCLSIFALVGQQLFMGSLNLKCISRDCKNISNPEAYDHCFEKKENSPEFKMCGIWMGNSACSIQYECKHTKINPDYNYTNFDNFGWSFLAMFRLMTQDSWEKLYQQTLRTTGLYSVFFFIVVIFLGSFYLINLTLAVVTMAYEEQNKNVAAEIEAKEKMFQEAQQLLKEEKEALVAMGIDRSSLTSLETSYFTPKKRKLFGNKKRKSFFLRESGKDQPPGSDSDEDCQKKPQLLEQTKRLSQNLSLDHFDEHGDPLQRQRALSAVSILTITMKEQEKSQEPCLPCGENLASKYLVWNCCPQWLCVKKVLRTVMTDPFTELAITICIIINTVFLAMEHHKMEASFEKMLNIGNLVFTSIFIAEMCLKIIALDPYHYFRRGWNIFDSIVALLSFADVMNCVLQKRSWPFLRSFRVLRVFKLAKSWPTLNTLIKIIGNSVGALGSLTVVLVIVIFIFSVVGMQLFGRSFNSQKSPKLCNPTGPTVSCLRHWHMGDFWHSFLVVFRILCGEWIENMWECMQEANASSSLCVIVFILITVIGKLVVLNLFIALLLNSFSNEERNGNLEGEARKTKVQLALDRFRRAFCFVRHTLEHFCHKWCRKQNLPQQKEVAGGCAAQSKDIIPLVMEMKRGSETQEELGILTSVPKTLGVRHDWTWLAPLAEEEDDVEFSGEDNAQRITQPEPEQQAYELHQENKKPTSQRVQSVEIDMFSEDEPHLTIQDPRKKSDVTSILSECSTIDLQDGFGWLPEMVPKKQPERCLPKGFGCCFPCCSVDKRKPPWVIWWNLRKTCYQIVKHSWFESFIIFVILLSSGALIFEDVHLENQPKIQELLNCTDIIFTHIFILEMVLKWVAFGFGKYFTSAWCCLDFIIVIVSVTTLINLMELKSFRTLRALRPLRALSQFEGMKVVVNALIGAIPAILNVLLVCLIFWLVFCILGVYFFSGKFGKCINGTDSVINYTIITNKSQCESGNFSWINQKVNFDNVGNAYLALLQVATFKGWMDIIYAAVDSTEKEQQPEFESNSLGYIYFVVFIIFGSFFTLNLFIGVIIDNFNQQQKKLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPLNKCQGLVFDIVTSQIFDIIIISLIILNMISMMAESYNQPKAMKSILDHLNWVFVVIFTLECLIKIFALRQYYFTNGWNLFDCVVVLLSIVSTMISTLENQEHIPFPPTLFRIVRLARIGRILRLVRAARGIRTLLFALMMSLPSLFNIGLLLFLIMFIYAILGMNWFSKVNPESGIDDIFNFKTFASSMLCLFQISTSAGWDSLLSPMLRSKESCNSSSENCHLPGIATSYFVSYIIISFLIVVNMYIAVILENFNTATEESEDPLGEDDFDIFYEVWEKFDPEATQFIKYSALSDFADALPEPLRVAKPNKYQFLVMDLPMVSEDRLHCMDILFAFTARVLGGSDGLDSMKAMMEEKFMEANPLKKLYEPIVTTTKRKEEERGAAIIQKAFRKYMMKVTKGDQGDQNDLENGPHSPLQTLCNGDLSSFGVAKGKVHCD,8.086186147616283
+CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](Cc1ccc(CN)cc1)\C=C\S(C)(=O)=O,MALASVLERPLPVNQRGFFGLGGRADLLDLGPGSLSDGLSLAAPGWGVPEEPGIEMLHGTTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQAYDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVADLHEKYSGSTP,4.301029995663981
+C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1,MPGVARLPLLLGLLLLPRPGRPLDLADYTYDLAEEDDSEPLNYKDPCKAAAFLGDIALDEEDLRAFQVQQAVDLRRHTARKSSIKAAVPGNTSTPSCQSTNGQPQRGACGRWRGRSRSRRAATSRPERVWPDGVIPFVIGGNFTGSQRAVFRQAMRHWEKHTCVTFLERTDEDSYIVFTYRPCGCCSYVGRRGGGPQAISIGKNCDKFGIVVHELGHVVGFWHEHTRPDRDRHVSIVRENIQPGQEYNFLKMEPQEVESLGETYDFDSIMHYARNTFSRGIFLDTIVPKYEVNGVKPPIGQRTRLSKGDIAQARKLYKCPACGETLQDSTGNFSSPEYPNGYSAHMHCVWRISVTPGEKIILNFTSLDLYRSRLCWYDYVEVRDGFWRKAPLRGRFCGSKLPEPIVSTDSRLWVEFRSSSNWVGKGFFAVYEAICGGDVKKDYGHIQSPNYPDDYRPSKVCIWRIQVSEGFHVGLTFQSFEIERHDSCAYDYLEVRDGHSESSTLIGRYCGYEKPDDIKSTSSRLWLKFVSDGSINKAGFAVNFFKEVDECSRPNRGGCEQRCLNTLGSYKCSCDPGYELAPDKRRCEAACGGFLTKLNGSITSPGWPKEYPPNKNCIWQLVAPTQYRISLQFDFFETEGNDVCKYDFVEVRSGLTADSKLHGKFCGSEKPEVITSQYNNMRVEFKSDNTVSKKGFKAHFFSDKDECSKDNGGCQQDCVNTFGSYECQCRSGFVLHDNKHDCKEAGCDHKVTSTSGTITSPNWPDKYPSKKECTWAISSTPGHRVKLTFMEMDIESQPECAYDHLEVFDGRDAKAPVLGRFCGSKKPEPVLATGSRMFLRFYSDNSVQRKGFQASHATECGGQVRADVKTKDLYSHAQFGDNNYPGGVDCEWVIVAEEGYGVELVFQTFEVEEETDCGYDYMELFDGYDSTAPRLGRYCGSGPPEEVYSAGDSVLVKFHSDDTITKKGFHLRYTSTKFQDTLHSRK,5.057248079570186
+NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,MADEAALALQPGGSPSAAGADREAASSPAGEPLRKRPRRDGPGLERSPGEPGGAAPEREVPAAARGCPGAAAAALWREAEAEAAAAGGEQEAQATAAAGEGDNGPGLQGPSREPPLADNLYDEDDDDEGEEEEEAAAAAIGYRDNLLFGDEIITNGFHSCESDEEDRASHASSSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLCCNPVKLSEITEKPPRTQKELAYLSELPPTPLHVSEDSSSPERTSPPDSSVIVTLLDQAAKSNDDLDVSESKGCMEEKPQEVQTSRNVESIAEQMENPDLKNVGSSTGEKNERTSVAGTVRKCWPNRVAKEQISRRLDGNQYLFLPPNRYIFHGAEVYSDSEDDVLSSSSCGSNSDSGTCQSPSLEEPMEDESEIEEFYNGLEDEPDVPERAGGAGFGTDGDDQEAINEAISVKQEVTDMNYPSNKS,7.42021640338319
+N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALITIPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDENFKRCFREFCIPTSSTIEQQNSTRVRQNTREHPSTANTVDRTNHQLENLEAETAPLP,6.244887733604929
+CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1,MELAALCRWGLLLALLPPGAASTQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLNNTTPVTGASPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTAEDGTQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDGDPASNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSGVKPDLSYMPIWKFPDEEGACQPCPINCTHSCVDLDDKGCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRKYTMRRLLQETELVEPLTPSGAMPNQAQMRILKETELRKVKVLGSGAFGTVYKGIWIPDGENVKIPVAIKVLRENTSPKANKEILDEAYVMAGVGSPYVSRLLGICLTSTVQLVTQLMPYGCLLDHVRENRGRLGSQDLLNWCMQIAKGMSYLEDVRLVHRDLAARNVLVKSPNHVKITDFGLARLLDIDETEYHADGGKVPIKWMALESILRRRFTHQSDVWSYGVTVWELMTFGAKPYDGIPAREIPDLLEKGERLPQPPICTIDVYMIMVKCWMIDSECRPRFRELVSEFSRMARDPQRFVVIQNEDLGPASPLDSTFYRSLLEDDDMGDLVDAEEYLVPQQGFFCPDPAPGAGGMVHHRHRSSSTRSGGGDLTLGLEPSEEEAPRSPLAPSEGAGSDVFDGDLGMGAAKGLQSLPTHDPSPLQRYSEDPTVPLPSETDGYVAPLTCSPQPEYVNQPDVRPQPPSPREGPLPAARPAGATLERPKTLSPGKNGVVKDVFAFGGAVENPEYLTPQGGAAPQPHPPPAFSPAFDNLYYWDQDPPERGAPPSTFKGTPTAENPEYLGLDVPV,9.148741651280925
+ONC(=O)c1ccc(\C=C\C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2cccc3ccccc23)cc1,MGTALVYHEDMTATRLLWDDPECEIERPERLTAALDRLRQRGLEQRCLRLSAREASEEELGLVHSPEYVSLVRETQVLGKEELQALSGQFDAIYFHPSTFHCARLAAGAGLQLVDAVLTGAVQNGLALVRPPGHHGQRAAANGFCVFNNVAIAAAHAKQKHGLHRILVVDWDVHHGQGIQYLFEDDPSVLYFSWHRYEHGRFWPFLRESDADAVGRGQGLGFTVNLPWNQVGMGNADYVAAFLHLLLPLAFEFDPELVLVSAGFDSAIGDPEGQMQATPECFAHLTQLLQVLAGGRVCAVLEGGYHLESLAESVCMTVQTLLGDPAPPLSGPMAPCQSALESIQSARAAQAPHWKSLQQQDVTAVPMSPSSHSPEGRPPPLLPGGPVCKAAASAPSSLLDQPCLCPAPSVRTAVALTTPDITLVLPPDVIQQEASALREETEAWARPHESLAREEALTALGKLLYLLDGMLDGQVNSGIAATPASAAAATLDVAVRRGLSHGAQRLLCVALGQLDRPPDLAHDGRSLWLNIRGKEAAALSMFHVSTPLPVMTGGFLSCILGLVLPLAYGFQPDLVLVALGPGHGLQGPHAALLAAMLRGLAGGRVLALLEENSTPQLAGILARVLNGEAPPSLGPSSVASPEDVQALMYLRGQLEPQWKMLQCHPHLVA,7.221848749616356
+Oc1c(F)c(F)cc(C(=O)c2ccc(s2)-c2cc(NS(=O)(=O)c3ccc(cc3)C#N)c(F)cc2F)c1F,MSPFASESAWLCLAAAAVLGGTLLCGCRSGRQLRSQAVCLAGLWGGACLLSLSLLCTLFLLSVACFLLLYMSSSDQDLLPVDQKAVLVTGADSGFGHGLAKHLDKLGFTVFAGVLDKEGPGAEELRKHCSERLSVLQMDVTKPEQIKDAHSKVTEKIQDKGLWAVVNNAGVFHLPIDGELIPMSIYRKCMAVNFFGTVEVTKAFLPLLRKSKGRLVNVSSMGGTVPLQMTSAYAATKAALTMFSTIIRQELDKWGVKVVTIKPGGFKTNITGSQDIWDKMEKEILDHFSKDIQENYGQDYVHTQKLIIPTLKERSNPDITPVLRDIQHAISARNPSSFYYPGRMAYLWVCLAAYCPTSLLDYVIKKGFYPQPTPRALRTVH,7.301029995663981
+CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)Nc1cnc2ccc(nn12)N1CCC[C@@H]1c1cc(F)ccc1F,MLRGGRRGQLGWHSWAAGPGSLLAWLILASAGAAPCPDACCPHGSSGLRCTRDGALDSLHHLPGAENLTELYIENQQHLQHLELRDLRGLGELRNLTIVKSGLRFVAPDAFHFTPRLSRLNLSFNALESLSWKTVQGLSLQELVLSGNPLHCSCALRWLQRWEEEGLGGVPEQKLQCHGQGPLAHMPNASCGVPTLKVQVPNASVDVGDDVLLRCQVEGRGLEQAGWILTELEQSATVMKSGGLPSLGLTLANVTSDLNRKNVTCWAENDVGRAEVSVQVNVSFPASVQLHTAVEMHHWCIPFSVDGQPAPSLRWLFNGSVLNETSFIFTEFLEPAANETVRHGCLRLNQPTHVNNGNYTLLAANPFGQASASIMAAFMDNPFEFNPEDPIPVSFSPVDTNSTSGDPVEKKDETPFGVSVAVGLAVFACLFLSTLLLVLNKCGRRNKFGINRPAVLAPEDGLAMSLHFMTLGGSSLSPTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG,7.764471553092451
+N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12,MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAAVNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR,8.721246399047171
+COc1ccccc1CNC(=O)NC[C@H](NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(O)=O,MGPERTGAAPLPLLLVLALSQGILNCCLAYNVGLPEAKIFSGPSSEQFGYAVQQFINPKGNWLLVGSPWSGFPENRMGDVYKCPVDLSTATCEKLNLQTSTSIPNVTEMKTNMSLGLILTRNMGTGGFLTCGPLWAQQCGNQYYTTGVCSDISPDFQLSASFSPATQPCPSLIDVVVVCDESNSIYPWDAVKNFLEKFVQGLDIGPTKTQVGLIQYANNPRVVFNLNTYKTKEEMIVATSQTSQYGGDLTNTFGAIQYARKYAYSAASGGRRSATKVMVVVTDGESHDGSMLKAVIDQCNHDNILRFGIAVLGYLNRNALDTKNLIKEIKAIASIPTERYFFNVSDEAALLEKAGTLGEQIFSIEGTVQGGDNFQMEMSQVGFSADYSSQNDILMLGAVGAFGWSGTIVQKTSHGHLIFPKQAFDQILQDRNHSSYLGYSVAAISTGESTHFVAGAPRANYTGQIVLYSVNENGNITVIQAHRGDQIGSYFGSVLCSVDVDKDTITDVLLVGAPMYMSDLKKEEGRVYLFTIKKGILGQHQFLEGPEGIENTRFGSAIAALSDINMDGFNDVIVGSPLENQNSGAVYIYNGHQGTIRTKYSQKILGSDGAFRSHLQYFGRSLDGYGDLNGDSITDVSIGAFGQVVQLWSQSIADVAIEASFTPEKITLVNKNAQIILKLCFSAKFRPTKQNNQVAIVYNITLDADGFSSRVTSRGLFKENNERCLQKNMVVNQAQSCPEHIIYIQEPSDVVNSLDLRVDISLENPGTSPALEAYSETAKVFSIPFHKDCGEDGLCISDLVLDVRQIPAAQEQPFIVSNQNKRLTFSVTLKNKRESAYNTGIVVDFSENLFFASFSLPVDGTEVTCQVAASQKSVACDVGYPALKREQQVTFTINFDFNLQNLQNQASLSFQALSESQEENKADNLVNLKIPLLYDAEIHLTRSTNINFYEISSDGNVPSIVHSFEDVGPKFIFSLKVTTGSVPVSMATVIIHIPQYTKEKNPLMYLTGVQTDKAGDISCNADINPLKIGQTSSSVSFKSENFRHTKELNCRTASCSNVTCWLKDVHMKGEYFVNVTTRIWNGTFASSTFQTVQLTAAAEINTYNPEIYVIEDNTVTIPLMIMKPDEKAEVPTGVIIGSIIAGILLLLALVAILWKLGFFKRKYEKMTKNPDEIDETTELSS,6.330683119433888
+Cc1cccc(c1)C(CC(O)=O)NC(=O)CCCCc1ccc2CCCNc2n1,MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSASSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKSHQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDADGQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLATRTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGEQMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTKLNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQILEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVYPSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRRALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAADTTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVKAQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAGTQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSPDHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLYILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIHTLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIEFPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGFFKRVRPPQEEQEREQLQPHENGEGNSET,6.801342913045577
+CC(C)CNC1CCN(CC1)c1ncc(C)cc1-c1cc(C)no1,MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV,6.0655015487564325
+CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1,MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG,5.455931955649724
+CCCCc1nc2cc(N)ccc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O,MALNSSAEDGIKRIQDDCPKAGRHSYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNHLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLMAGLASLPAVIHRNVYFIENTNITVCAFHYESRNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFRIIMAIVLFFFFSWVPHQIFTFLDVLIQLGVIHDCKISDIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPKAKSHSSLSTKMSTLSYRPSDNMSSSAKKPASCFEVE,7.79997073344623
+FC(F)(C(=O)NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,9.221848749616356
+CCO[C@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(O)=O,MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSFDIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKTQLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNCRIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY,6.455931955649724
+CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCC[C@@H](C3)NC)c(cc2c1=O)C(F)(F)F,MGPEALSSLLLLLLVASGDADMKGHFDPAKCRYALGMQDRTIPDSDISASSSWSDSTAARHSRLESSDGDGAWCPAGSVFPKEEEYLQVDLQRLHLVALVGTQGRHAGGLGKEFSRSYRLRYSRDGRRWMGWKDRWGQEVISGNEDPEGVVLKDLGPPMVARLVRFYPRADRVMSVCLRVELYGCLWRDGLLSYTAPVGQTMYLSEAVYLNDSTYDGHTVGGLQYGGLGQLADGVVGLDDFRKSQELRVWPGYDYVGWSNHSFSSGYVEMEFEFDRLRAFQAMQVHCNNMHTLGARLPGGVECRFRRGPAMAWEGEPMRHNLGGNLGDPRARAVSVPLGGRVARFLQCRFLFAGPWLLFSEISFISDVVNNSSPALGGTFPPAPWWPPGPPPTNFSSLELEPRGQQPVAKAEGSPTAILIGCLVAIILLLLLIIALMLWRLHWRRLLSKAERRVLEEELTVHLSVPGDTILINNRPGPREPPPYQEPRPRGNPPHSAPCVPNGSALLLSNPAYRLLLATYARPPRGPGPPTPAWAKPTNTQAYSGDYMEPEKPGAPLLPPPPQNSVPHYAEADIVTLQGVTGGNTYAVPALPPGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDGQAAQGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV,7.102372908709558
+Cc1nnc(s1)-n1cc(Cc2ccc(F)cc2)c2ccc(cc12)S(=O)(=O)NC1(C)CC1,MNAGPGCEPCTKRPRWGAATTSPAASDARSFPSRQRRVLDPKDAHVQFRVPPSSPACVPGRAGQHRGSATSLVFKQKTITSWMDTKGIKTAESESLDSKENNNTRIESMMSSVQKDNFYQHNVEKLENVSQLSLDKSPTEKSTQYLNQHQTAAMCKWQNEGKHTEQLLESEPQTVTLVPEQFSNANIDRSPQNDDHSDTDSEENRDNQQFLTTVKLANAKQTTEDEQAREAKSHQKCSKSCDPGEDCASCQQDEIDVVPESPLSDVGSEDVGTGPKNDNKLTRQESCLGNSPPFEKESEPESPMDVDNSKNSCQDSEADEETSPGFDEQEDGSSSQTANKPSRFQARDADIEFRKRYSTKGGEVRLHFQFEGGESRTGMNDLNAKLPGNISSLNVECRNSKQHGKKDSKITDHFMRLPKAEDRRKEQWETKHQRTERKIPKYVPPHLSPDKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVEDENGERTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLKQKMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTEKKPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVESCAETADHSGQRTGT,5.218531857158202
+CCCOc1cccnc1-c1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)(C)C,MKKWSSTDLGAAADPLQKDTCPDPLDGDPNSRPPPAKPQLSTAKSRTRLFGKGDSEEAFPVDCPHEEGELDSCPTITVSPVITIQRPGDGPTGARLLSQDSVAASTEKTLRLYDRRSIFEAVAQNNCQDLESLLLFLQKSKKHLTDNEFKDPETGKTCLLKAMLNLHDGQNTTIPLLLEIARQTDSLKELVNASYTDSYYKGQTALHIAIERRNMALVTLLVENGADVQAAAHGDFFKKTKGRPGFYFGELPLSLAACTNQLGIVKFLLQNSWQTADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILMLGAKLHPTLKLEELTNKKGMTPLALAAGTGKIGVLAYILQREIQEPECRHLSRKFTEWAYGPVHSSLYDLSCIDTCEKNSVLEVIAYSSSETPNRHDMLLVEPLNRLLQDKWDRFVKRIFYFNFLVYCLYMIIFTMAAYYRPVDGLPPFKMEKTGDYFRVTGEILSVLGGVYFFFRGIQYFLQRRPSMKTLFVDSYSEMLFFLQSLFMLATVVLYFSHLKEYVASMVFSLALGWTNMLYYTRGFQQMGIYAVMIEKMILRDLCRFMFVYIVFLFGFSTAVVTLIEDGKNDSLPSESTSHRWRGPACRPPDSSYNSLYSTCLELFKFTIGMGDLEFTENYDFKAVFIILLLAYVILTYILLLNMLIALMGETVNKIAQESKNIWKLQRAITILDTEKSFLKCMRKAFRSGKLLQVGYTPDGKDDYRWCFRVDEVNWTTWNTNVGIINEDPGNCEGVKRTLSFSLRSSRVSGRHWKNFALVPLLREASARDRQSAQPEEVYLRQFSGSLKPEDAEVFKSPAASGEK,7.207608310501746
+Cn1cnc(c1)S(=O)(=O)N1C[C@H](NCc2cnc(Br)s2)[C@H](C1)c1ccccc1,MLKKQSAGLVLWGAILFVAWNALLLLFFWTRPAPGRPPSVSALDGDPASLTREVIRLAQDAEVELERQRGLLQQIGDALSSQRGRVPTAAPPAQPRVPVTPAPAVIPILVIACDRSTVRRCLDKLLHYRPSAELFPIIVSQDCGHEETAQAIASYGSAVTHIRQPDLSSIAVPPDHRKFQGYYKIARHYRWALGQVFRQFRFPAAVVVEDDLEVAPDFFEYFRATYPLLKADPSLWCVSAWNDNGKEQMVDASRPELLYRTDFFPGLGWLLLAELWAELEPKWPKAFWDDWMRRPEQRQGRACIRPEISRTMTFGRKGVSHGQFFDQHLKFIKLNQQFVHFTQLDLSYLQREAYDRDFLARVYGAPQLQVEKVRTNDRKELGEVRVQYTGRDSFKAFAKALGVMDDLKSGVPRAGYRGIVTFQFRGRRVHLAPPLTWEGYDPSWN,6.0
+O=C(Oc1ccccc1)C1(CCC2(C1)CCNCC2)S(=O)(=O)c1ccc(NC2CCCCC2)cc1,MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPVVKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVSTLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQFWAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEPGFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC,5.0
+CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(cnc4Cl)-c4c(C)ncn(C)c4=O)c3c2)n1,MGEKLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNPKLREEQEAARRRQQRESKSNAATPTKGPEGKVAGPADAPMDSGAEEEKAGAATVKKPSPSKARKKKLNKKGRKMAGRKRGRPKKMNTANPERKPKKNQTALDALHAQTVSQTAASSPQDAYRSPHSPFYQLPPSVQRHSPNPLLVAPTPPALQKLLESFKIQYLQFLAYTKTPQYKASLQELLGQEKEKNAQLLGAAQQLLSHCQAQKEEIRRLFQQKLDELGVKALTYNDLIQAQKEISAHNQQLREQSEQLEQDNRALRGQSLQLLKARCEELQLDWATLSLEKLLKEKQALKSQISEKQRHCLELQISIVELEKSQRQQELLQLKSCVPPDDALSLHLRGKGALGRELEPDASRLHLELDCTKFSLPHLSSMSPELSMNGQAAGYELCGVLSRPSSKQNTPQYLASPLDQEVVPCTPSHVGRPRLEKLSGLAAPDYTRLSPAKIVLRRHLSQDHTVPGRPAASELHSRAEHTKENGLPYQSPSVPGSMKLSPQDPRPLSPGALQLAGEKSSEKGLRERAYGSSGELITSLPISIPLSTVQPNKLPVSIPLASVVLPSRAERARSTPSPVLQPRDPSSTLEKQIGANAHGAGSRSLALAPAGFSYAGSVAISGALAGSPASLTPGAEPATLDESSSSGSLFATVGSRSSTPQHPLLLAQPRNSLPASPAHQLSSSPRLGGAAQGPLPEASKGDLPSDSGFSDPESEAKRRIVFTITTGAGSAKQSPSSKHSPLTASARGDCVPSHGQDSRRRGRRKRASAGTPSLSAGVSPKRRALPSVAGLFTQPSGSPLNLNSMVSNINQPLEITAISSPETSLKSSPVPYQDHDQPPVLKKERPLSQTNGAHYSPLTSDEEPGSEDEPSSARIERKIATISLESKSPPKTLENGGGLAGRKPAPAGEPVNSSKWKSTFSPISDIGLAKSADSPLQASSALSQNSLFTFRPALEEPSADAKLAAHPRKGFPGSLSGADGLSPGTNPANGCTFGGGLAADLSLHSFSDGASLPHKGPEAAGLSSPLSFPSQRGKEGSDANPFLSKRQLDGLAGLKGEGSRGKEAGEGGLPLCGPTDKTPLLSGKAAKARDREVDLKNGHNLFISAAAVPPGSLLSGPGLAPAASSAGGAASSAQTHRSFLGPFPPGPQFALGPMSLQANLGSVAGSSVLQSLFSSVPAAAGLVHVSSAATRLTNSHAMGSFSGVAGGTVGGN,9.443697499232712
+CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2cc(ccc12)C(O)=O,PQITLWQRPFVTIKIEGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIVIEICGKKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF,3.6989700043360187
+OC(=O)CCCC(=O)N1N=C(CC1c1ccc(cc1)[N+]([O-])=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,MKPSAECCSPKFWLVLAVLAVSGSKARSQKSPPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSIITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVSYDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLINVTFEGRNLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYVWPRMCPETEEQEDDHLSIVTLEEAPFVIVESVDPLSGTCMRNTVPCQKRIISENKTDEEPGYIKKCCKGFCIDILKKISKSVKFTYDLYLVTNGKHGKKINGTWNGMIGEVVMKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVSPSAFLEPFSADVWVMMFVMLLIVSAVAVFVFEYFSPVGYNRCLADGREPGGPSFTIGKAIWLLWGLVFNNSVPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQEEYVDQVSGLSDKKFQRPNDFSPPFRFGTVPNGSTERNIRNNYAEMHAYMGKFNQRGVDDALLSLKTGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFASTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNEVMSSQLDIDNMAGVFYMLGAAMALSLITFICEHLFYWQFRHCFMGVCSGKPGMVFSISRGIYSCIHGVAIEERQSVMNSPTATMNNTHSNILRLLRTAKNMANLSGVNGSPQSALDFIRRESSVYDISEHRRSFTHSDCKSYNNPPCEENLFSDYISEVERTFGNLQLKDSNVYQDHYHHHHRPHSIGSTSSIDGLYDCDNPPFTTQPRSISKKPLDIGLPSSKHSQLSDLYGKFSFKSDRYSGHDDLIRSDVSDISTHTVTYGNIEGNAAKRRKQQYKDSLKKRPASAKSRREFDEIELAYRRRPPRSPDHKRYFRDKEGLRDFYLDQFRTKENSPHWEHVDLTDIYKERSDDFKRDSVSGGGPCTNRSHLKHGTGEKHGVVGGVPAPWEKNLTNVDWEDRSGGNFCRSCPSKLHNYSSTVAGQNSGRQACIRCEACKKAGNLYDISEDNSLQELDQPAAPVAVTSNASSTKYPQSPTNSKAQKKNRNKLRRQHSYDTFVDLQKEEAALAPRSVSLKDKGRFMDGSPYAHMFEMPAGESSFANKSSVPTAGHHHNNPGSGYMLSKSLYPDRVTQNPFIPTFGDDQCLLHGSKSYFFRQPTVAGASKTRPDFRALVTNKPVVVTLHGAVPGRFQKDICIGNQSNPCVPNNKNPRAFNGSSNGHVYEKLSSIESDV,4.036212172654444
+CN1CCN(CCOc2c(C)cc3c(oc(cc3=O)N3CCOCC3)c2C)CC1,MQAVDNLTSAPGNTSLCTRDYKITQVLFPLLYTVLFFVGLITNGLAMRIFFQIRSKSNFIIFLKNTVISDLLMILTFPFKILSDAKLGTGPLRTFVCQVTSVIFYFTMYISISFLGLITIDRYQKTTRPFKTSNPKNLLGAKILSVVIWAFMFLLSLPNMILTNRQPRDKNVKKCSFLKSEFGLVWHEIVNYICQVIFWINFLIVIVCYTLITKELYRSYVRTRGVGKVPRKKVNVKVFIIIAVFFICFVPFHFARIPYTLSQTRDVFDCTAENTLFYVKESTLWLTSLNACLDPFIYFFLCKSFRNSLISMLKCPNSATSLSQDNRKKEQDGGDPNEETPM,5.853871964321762
+OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1,MTMYLWLKLLAFGFAFLDTEVFVTGQSPTPSPTGLTTAKMPSVPLSSDPLPTHTTAFSPASTFERENDFSETTTSLSPDNTSTQVSPDSLDNASAFNTTGVSSVQTPHLPTHADSQTPSAGTDTQTFSGSAANAKLNPTPGSNAISDVPGERSTASTFPTDPVSPLTTTLSLAHHSSAALPARTSNTTITANTSDAYLNASETTTLSPSGSAVISTTTIATTPSKPTCDEKYANITVDYLYNKETKLFTAKLNVNENVECGNNTCTNNEVHNLTECKNASVSISHNSCTAPDKTLILDVPPGVEKFQLHDCTQVEKADTTICLKWKNIETFTCDTQNITYRFQCGNMIFDNKEIKLENLEPEHEYKCDSEILYNNHKFTNASKIIKTDFGSPGEPQIIFCRSEAAHQGVITWNPPQRSFHNFTLCYIKETEKDCLNLDKNLIKYDLQNLKPYTKYVLSLHAYIIAKVQRNGSAAMCHFTTKSAPPSQVWNMTVSMTSDNSMHVKCRPPRDRNGPHERYHLEVEAGNTLVRNESHKNCDFRVKDLQYSTDYTFKAYFHNGDYPGEPFILHHSTSYNSKALIAFLAFLIIVTSIALLVVLYKIYDLHKKRSCNLDEQQELVERDDEKQLMNVEPIHADILLETYKRKIADEGRLFLAEFQSIPRVFSKFPIKEARKPFNQNKNRYVDILPYDYNRVELSEINGDAGSNYINASYIDGFKEPRKYIAAQGPRDETVDDFWRMIWEQKATVIVMVTRCEEGNRNKCAEYWPSMEEGTRAFGDVVVKINQHKRCPDYIIQKLNIVNKKEKATGREVTHIQFTSWPDHGVPEDPHLLLKLRRRVNAFSNFFSGPIVVHCSAGVGRTGTYIGIDAMLEGLEAENKVDVYGYVVKLRRQRCLMVQVEAQYILIHQALVEYNQFGETEVNLSELHPYLHNMKKRDPPSEPSPLEAEFQRLPSYRSWRTQHIGNQEENKSKNRNSNVIPYDYNRVPLKHELEMSKESEHDSDESSDDDSDSEEPSKYINASFIMSYWKPEVMIAAQGPLKETIGDFWQMIFQRKVKVIVMLTELKHGDQEICAQYWGEGKQTYGDIEVDLKDTDKSSTYTLRVFELRHSKRKDSRTVYQYQYTNWSVEQLPAEPKELISMIQVVKQKLPQKNSSEGNKHHKSTPLLIHCRDGSQQTGIFCALLNLLESAETEEVVDIFQVVKALRKARPGMVSTFEQYQFLYDVIASTYPAQNGQVKKNNHQEDKIEFDNEVDKVKQDANCVNPLGAPEKLPEAKEQAEGSEPTSGTEGPEHSVNGPASPALNQGS,4.301029995663981
+Cc1oc2n(C)c(=O)n(C)c(=O)c2c1CC(=O)Nc1nc(cs1)-c1ccc(OC(F)(F)F)c(Cl)c1,MSFRAARLSMRNRRNDTLDSTRTLYSSASRSTDLSYSESDLVNFIQANFKKRECVFFTKDSKATENVCKCGYAQSQHMEGTQINQSEKWNYKKHTKEFPTDAFGDIQFETLGKKGKYIRLSCDTDAEILYELLTQHWHLKTPNLVISVTGGAKNFALKPRMRKIFSRLIYIAQSKGAWILTGGTHYGLMKYIGEVVRDNTISRSSEENIVAIGIAAWGMVSNRDTLIRNCDAEGYFLAQYLMDDFTRDPLYILDNNHTHLLLVDNGCHGHPTVEAKLRNQLEKYISERTIQDSNYGGKIPIVCFAQGGGKETLKAINTSIKNKIPCVVVEGSGQIADVIASLVEVEDALTSSAVKEKLVRFLPRTVSRLPEEETESWIKWLKEILECSHLLTVIKMEEAGDEIVSNAISYALYKAFSTSEQDKDNWNGQLKLLLEWNQLDLANDEIFTNDRRWESADLQEVMFTALIKDRPKFVRLFLENGLNLRKFLTHDVLTELFSNHFSTLVYRNLQIAKNSYNDALLTFVWKLVANFRRGFRKEDRNGRDEMDIELHDVSPITRHPLQALFIWAILQNKKELSKVIWEQTRGCTLAALGASKLLKTLAKVKNDINAAGESEELANEYETRAVELFTECYSSDEDLAEQLLVYSCEAWGGSNCLELAVEATDQHFIAQPGVQNFLSKQWYGEISRDTKNWKIILCLFIIPLVGCGFVSFRKKPVDKHKKLLWYYVAFFTSPFVVFSWNVVFYIAFLLLFAYVLLMDFHSVPHPPELVLYSLVFVLFCDEVRQWYVNGVNYFTDLWNVMDTLGLFYFIAGIVFRLHSSNKSSLYSGRVIFCLDYIIFTLRLIHIFTVSRNLGPKIIMLQRMLIDVFFFLFLFAVWMVAFGVARQGILRQNEQRWRWIFRSVIYEPYLAMFGQVPSDVDGTTYDFAHCTFTGNESKPLCVELDEHNLPRFPEWITIPLVCIYMLSTNILLVNLLVAMFGYTVGTVQENNDQVWKFQRYFLVQEYCSRLNIPFPFIVFAYFYMVVKKCFKCCCKEKNMESSVCCFKNEDNETLAWEGVMKENYLVKINTKANDTSEEMRHRFRQLDTKLNDLKGLLKEIANKIK,5.0
+COc1cc2CCCOC(CCCCCC(=O)NO)C(=O)Nc3ccccc3OCc(c2)c1,MNSPNESDGMSGREPSLEILPRTSLHSIPVTVEVKPVLPRAMPSSMGGGGGGSPSPVELRGALVGSVDPTLREQQLQQELLALKQQQQLQKQLLFAEFQKQHDHLTRQHEVQLQKHLKQQQEMLAAKQQQEMLAAKRQQELEQQRQREQQRQEELEKQRLEQQLLILRNKEKSKESAIASTEVKLRLQEFLLSKSKEPTPGGLNHSLPQHPKCWGAHHASLDQSSPPQSGPPGTPPSYKLPLPGPYDSRDDFPLRKTASEPNLKVRSRLKQKVAERRSSPLLRRKDGTVISTFKKRAVEITGAGPGASSVCNSAPGSGPSSPNSSHSTIAENGFTGSVPNIPTEMLPQHRALPLDSSPNQFSLYTSPSLPNISLGLQATVTVTNSHLTASPKLSTQQEAERQALQSLRQGGTLTGKFMSTSSIPGCLLGVALEGDGSPHGHASLLQHVLLLEQARQQSTLIAVPLHGQSPLVTGERVATSMRTVGKLPRHRPLSRTQSSPLPQSPQALQQLVMQQQHQQFLEKQKQQQLQLGKILTKTGELPRQPTTHPEETEEELTEQQEVLLGEGALTMPREGSTESESTQEDLEEEDEEDDGEEEEDCIQVKDEEGESGAEEGPDLEEPGAGYKKLFSDAQPLQPLQVYQAPLSLATVPHQALGRTQSSPAAPGGMKSPPDQPVKHLFTTGVVYDTFMLKHQCMCGNTHVHPEHAGRIQSIWSRLQETGLLSKCERIRGRKATLDEIQTVHSEYHTLLYGTSPLNRQKLDSKKLLGPISQKMYAVLPCGGIGVDSDTVWNEMHSSSAVRMAVGCLLELAFKVAAGELKNGFAIIRPPGHHAEESTAMGFCFFNSVAITAKLLQQKLNVGKVLIVDWDIHHGNGTQQAFYNDPSVLYISLHRYDNGNFFPGSGAPEEVGGGPGVGYNVNVAWTGGVDPPIGDVEYLTAFRTVVMPIAHEFSPDVVLVSAGFDAVEGHLSPLGGYSVTARCFGHLTRQLMTLAGGRVVLALEGGHDLTAICDASEACVSALLSVELQPLDEAVLQQKPNINAVATLEKVIEIQSKHWSCVQKFAAGLGRSLREAQAGETEEAETVSAMALLSVGAEQAQAAAAREHSPRPAEEPMEQEPAL,6.467245621007502
+CCCCc1nn(-c2cc(NC(=O)CC(C)(C)C)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl,MMLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLAVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWVPHQIFTFLDVLIQLGVIHDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSSKKPVPCFEVE,9.67778070526608
+Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NNC(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1,MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE,5.958607314841775
diff --git a/benchmark_csv/boiling_point.csv b/benchmark_csv/boiling_point.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2b098ac217a692024e64e59e7bb6fea9bea87dae
--- /dev/null
+++ b/benchmark_csv/boiling_point.csv
@@ -0,0 +1,2001 @@
+smiles,boiling_point_K
+Cc1ccc(CCO)cc1,517.5
+c1ccc2nc3ccccc3cc2c1,619.0
+COC(=O)C=C(C)C,409.5
+O=C1CCC(=O)N1,560.5
+C=C(C)[C@H](C)CCC,383.5
+CCCCCC(C)(C)C,405.7
+C=CCCCCCCCCCO,519.5
+CC(C)CC[N+](=O)[O-],436.5
+CCCCCCCC(=O)CC,476.0
+C=C(C)C(CC)CC,382.5
+C1=CCC2CC2C1,398.0
+O=C(Cl)/C=C/C(=O)Cl,432.0
+O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=O,418.0
+Cc1cc2ccccc2o1,470.5
+Brc1sc(Br)c(Br)c1Br,599.0
+CCC(C)CBr,394.6
+C=CBr,288.8
+CCCCCCCCCCS,513.6
+CCC(C)(C)CC(C)(C)C,426.8
+CC(C)C(C)(C)C(C)(C)C,439.1
+Cc1coc(C)n1,381.0
+Cc1ccccc1C(=O)O,531.5
+CCOC(=O)C(C(C)=O)C(=O)c1cccs1,398.0
+CSCC(C)C,385.5
+CC(=O)C(C(C)=O)=C(C)O,476.4
+Cc1cc(O)c(C)c(O)c1,551.5
+CCCSc1ccccc1,493.0
+NC(=O)NC(N)=O,373.0
+CCCC(C)C(C)(C)O,433.0
+Cc1ccc(C=O)cc1C,499.0
+C=C(C)C(C)(C)CCCC,427.6
+CC(=O)CCCC(=O)O,547.5
+C=CC[C@@H](C)C(C)C,382.0
+Cc1cc(C)c(C)c(C)c1,471.0
+C/C=C/C=C(C)C,384.5
+CN(C)CCN(C)C,394.0
+Cc1nccnc1C,429.0
+CN1[C@H]2C[C@H]3C[C@@H]1[C@@H](O)[C@@H]2O3,521.0
+C=C(CC)C(C)CC,385.5
+CCCNCC,354.0
+C=CC(C)C(C)O,398.5
+CCCCCC1=CCCC1,452.0
+CCCCC1CO1,392.0
+CCC(C)C(C)CC,390.7
+Cc1ccc(N)cc1C,499.0
+FC(F)(F)C(F)(F)C(Cl)(Cl)Cl,347.0
+CCOCC1CO1,401.0
+CC(O)(CC(=O)O)C(F)(F)F,361.5
+C#CCN(C)C,353.5
+CC/C=C(\C)C(=O)O,487.0
+CCOC(=O)C(C(=O)OCC)C(=O)OCC,526.0
+CC(C)COC(C)OCC(C)C,444.3
+CCCCCNCCCCC,475.5
+Nc1ccc(-c2ccc(N)cc2)cc1,674.0
+C=C(C)CC(C)C,354.6
+FC(F)OC(F)C(F)(F)F,296.5
+ClCc1nc(-c2ccccc2)no1,416.0
+CSCCO,443.0
+CCc1cccc(C(C)C)c1,465.0
+O=[N+]([O-])c1cccc(Br)c1,529.0
+CCO[PH](=O)CSCC,502.4
+Nc1ccc(C(=O)O)cc1,580.7
+N#CCc1ccsc1,514.0
+Clc1ccc(C(Cl)(Cl)Cl)cc1,518.0
+Cc1cc([N+](=O)[O-])ccc1Cl,522.0
+O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,409.5
+Clc1ccc(Cl)s1,435.0
+C=CCCCCC(C)C,412.04
+CC(C)c1cccc2ccccc12,541.0
+CCC(C)C(=O)O,449.5
+CC(C)(C)CBr,379.0
+O=[N+]([O-])c1ccccc1CO,543.0
+CC(C)=CCC/C(C)=C\C(=O)O,523.0
+N#Cc1ccc(Cl)cc1,496.0
+CC(C)[C@H](O)c1ccccc1,496.0
+CC(=O)CCc1ccccc1,509.0
+Cc1cccc(O)c1O,514.0
+CNCc1ccnc(N2CCSCC2)c1,418.0
+FC(Cl)Br,309.0
+CC(C)CC(=O)OCc1ccccc1,518.0
+CC([N+](=O)[O-])[N+](=O)[O-],458.5
+C1=CCCCCCCCCCC1,511.5
+CNc1cccc2ccccc12,567.5
+C=C(C)C=C(C)C,367.0
+CCCCCOC=O,403.4
+CC(C)(Cl)CCCl,419.7
+CCCCCCCC(C)O,466.5
+CCCOC(=O)c1ccccc1C(=O)OCCC,590.5
+FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F,404.0
+CC(C)(C)OOC(=O)c1ccccc1,348.5
+CCN(CC)P(Cl)N(CC)CC,329.0
+Cn1c(=S)sc2ccccc21,608.0
+BrCC(Br)Br,461.9
+CCn1cccc1,402.5
+OCc1ccccc1F,473.0
+C[C@H](N)[C@H](O)c1cccc(O)c1,491.0
+FC(F)C(F)(F)OCC(F)(F)C(F)(F)F,341.0
+O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F,491.0
+COC=CC(=O)OC,442.0
+COc1ccc(CCCl)cc1,399.5
+COP(Cl)Cl,366.0
+O=C1C2CC3C(C2)C13,458.0
+ClC(Cl)=C(Cl)C(Cl)(Cl)Cl,482.5
+COc1ccc(CN2CCNCC2)cc1,418.0
+CC(C)(C)N=C=S,416.0
+CCc1ccc([N+](=O)[O-])cc1,518.5
+CCC(=O)c1ccc2ccccc2c1,586.0
+OC(CBr)C(F)(F)F,398.0
+CC(=O)OC1CCCC1,501.0
+CCN(CC)C(=O)N(CC)CC,482.0
+C=CCCC(C)(C)C,377.0
+OCCCC(Cl)(Cl)CO,392.0
+CCBr,311.5
+CC1(N)CCCC1,394.0
+C/C(CCC(C)C)=N/O,468.5
+C=C(C)C(=O)CC,391.5
+COC(C)(C)CC(C)=O,433.0
+NCCc1ccccc1,467.5
+Brc1ccc2ncccc2c1,554.0
+Cc1cc(C)ncn1,427.0
+CCOP(=O)(Cc1ccc([N+](=O)[O-])cc1)OCC,424.0
+CC(C)OC(=O)C(=O)OC(C)C,464.0
+CCCCOC(C)C,382.0
+CC(=O)CO,418.5
+CC1CCCC(C)(C)C1,409.6
+CC(O)C(F)(F)F,348.5
+Cc1ccc(N=C=S)c(Cl)c1,358.0
+Cc1ccc(OC(=O)c2ccccc2)cc1,589.0
+CCc1cccc(O)c1,487.0
+CCc1ccsc1,413.0
+CCCC=CC(=O)O,490.0
+CC(=O)N1CCC(C#N)CC1,413.0
+O=[N+]([O-])c1ccccc1OCCCBr,404.5
+CCN(CC)[N+](=O)[O-],479.5
+CCOC(=O)C1(C(=O)OCC)CCC1,497.0
+CCCCCC(O)CCC,465.65
+C1=COCCO1,367.1
+CC1=C(C)CCC1,378.8
+CCCSCC,391.6
+COC(=O)CP(=O)(OC)OC,391.0
+Clc1cccc2ccccc12,532.0
+CCC(CC)c1ccccc1,460.5
+c1ccc(-c2cccnc2)cc1,545.0
+CCC(O)COS(=O)(=O)c1ccc(C)cc1,523.0
+CCOC(OCC)(OCC)c1ccccc1,513.0
+COc1cc(Cl)c(Cl)cc1Cl,527.0
+CC1(c2ccccc2)CCOCO1,529.0
+N#Cc1ccc2ccccc2c1,579.5
+Cc1ccccc1CCO,516.5
+OCCCl,402.0
+Nc1ccccc1-c1ccccc1,572.0
+O=C(O)C(F)(F)C(F)F,407.0
+COc1ccccc1N(C)C,483.0
+NCC(F)(F)C(F)(F)F,322.0
+c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,773.0
+C#CC(C)(C)N,352.5
+CN1CCN(c2ccc(N=C=O)cc2)CC1,418.0
+CC1CCCS1,407.0
+N#CC(F)(Cl)Cl,306.0
+Cc1cccc(C)c1N=C=S,520.0
+C/C=C(/C)c1ccccc1,467.7
+O=C(O)C1=CCCc2ccccc21,579.0
+OCC(O)CCl,486.0
+CC(N)C(C)(C)C,375.5
+COC(=O)C(OC)OC,434.5
+C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)F,372.0
+CC[C@H](O)[C@H](C)O,460.5
+CC=CCCC,341.5
+CCOC(=O)C(C)[N+](=O)[O-],463.5
+CN(C)c1cccc([N+](=O)[O-])c1,555.5
+C#CC(OCC)OCC,411.0
+O=C1C=CC=CC1=C1Nc2ccccc2O1,611.0
+CCCCCC[N+](=O)[O-],466.0
+C1CCOCC1,361.0
+O=C1OCCC1C(F)(F)F,323.0
+CCOC(=O)CC(C(=O)OCC)C(=O)OCC,372.0
+CCC/C=C\CCCCC,443.83
+CCCCCCOCC,416.0
+C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12,548.0
+Cc1ccc(C)c(CO)c1,506.0
+F/C(=C(\F)C(F)(F)F)C(F)(F)F,274.5
+CCOC(=O)C1CCN(Cc2cccnc2)CC1,440.0
+OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,403.0
+C[C@H]1CCC[C@@H](O)C1,441.0
+FC(F)(Cl)C(F)(F)Cl,276.8
+COc1c(Cl)cc(Cl)cc1Cl,514.0
+FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,314.0
+Fc1ccc(F)c(Cl)c1,402.5
+CCCCCCCC(=O)c1ccccc1,560.5
+CCOP(=O)(OCC)C(F)(F)Br,355.0
+CC/C=C/CC(C)C,387.13
+FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F,343.3
+CN=C=O,311.3
+Cc1cccc(C)n1,417.0
+Fc1cccc2[nH]ccc12,363.0
+O=C(CCl)c1ccccc1,517.5
+Cc1ccc(C)c(C)n1,444.6
+CCOCCOCC,394.0
+CC(C)CCC(CO)C(C)C,484.0
+N#[N+]N=P([O-])(Oc1ccccc1)Oc1ccccc1,430.0
+OCc1cccc2c1OCO2,397.5
+CCC(C)COC,363.0
+CC(C)=C(C)Cl,369.0
+N#Cc1cccc(C=O)c1,482.5
+CCCCCCC(O)CC,468.15
+CN(C)C(=O)C(F)(F)F,406.0
+CC/C(C)=C(\C)CC,395.15
+C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,419.5
+ClCCSCCCl,489.0
+C=CC(F)(F)Br,315.0
+CNC(=O)Oc1cccc2ccccc12,588.0
+C/C=C/C(CC)CC,386.15
+Oc1ccc(O)cc1,559.0
+CCCCCCCOC(=O)CCCC,518.2
+Cc1ccc2ncccc2c1,532.0
+O=C(O)CS,493.0
+C=C1CC=C(C(C)C)CC1,446.5
+C=C(C)CC(C)(C)CC(C)(C)C,464.05
+Cc1nc2ccc(-c3ccccc3)cc2s1,467.7
+FCC(F)(F)F,247.0
+CCOP(=O)(SC(C)CC)N1CCSC1=O,471.0
+C=C(C)C1CC=C(C)C(=O)C1,504.0
+CC(=O)C(C)(C)C,379.0
+FCCBr,344.5
+NC(=O)CCl,497.5
+CCCCC=CCCCCC,465.17
+Fc1ccc(F)c(F)c1F,368.0
+FC(Cl)Cl,281.9
+O=C=Nc1ccc(F)cc1C(F)(F)F,325.0
+Nc1cc(Cl)ccc1Cl,524.0
+CCOc1cccc(N)c1,521.0
+CCCCCC[C@H](O)CCCC,502.0
+CCOC(=O)c1ccc(OC)c(OC)c1,568.5
+O=C(O)C(F)(F)C(F)(F)F,369.5
+CC(=O)C(C)(C)C(C)=O,446.0
+O=C(Cl)c1ccc(F)cc1C(F)(F)F,430.0
+COc1ccc(CN=C=O)cc1,363.0
+CCC(O)CC(C)C,421.15
+C=C(C)[C@@H]1CC=C(C)CC1,449.0
+O=C1CCC(=O)O1,534.0
+CCC(CC)C(C)C(C)C,435.0
+C#CCCC(C)=O,422.0
+CCOC(CCCN)OCC,469.0
+CC1=CCC2CC1OC2(C)C,456.5
+CCOC(=O)OC(C)Cl,419.0
+Cc1cccnc1Cl,465.5
+CCCc1ccccc1O,498.0
+O=C(C=Cc1ccccc1)OCc1ccccc1,623.0
+CCN1CCN(CC)CC1,430.0
+Cc1ccc[nH]c1=O,562.0
+C[C@@H]1C[C@H](O)CC(C)(C)C1,475.0
+CC(CO)N(C)C,423.3
+CC(C)N(C)C,339.0
+C#CC(C)O,382.5
+O=C(Oc1ccccc1)c1ccccc1,571.5
+FC(F)=C(C(F)(F)F)C(F)(F)F,273.5
+CCCCC(CC)C(C)C,436.0
+C=CC(C)CCCC(C)C,427.0
+ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,596.4
+CCC[C@@H]1CCCCC1=O,470.0
+CCOC(=O)/C(=C/c1ccccc1)C(C)=O,569.0
+CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],603.0
+O=C(O)C/C=C/c1ccccc1,575.0
+CCCCC1CCCCC1,454.0
+CCC[C@H]1CCC[C@H](C)C1,437.5
+Cc1ccccc1CCl,471.0
+Cc1cc(C)c2ncccc2c1,541.5
+N#CC=Cc1ccccc1,527.5
+N#CCc1ccc(Cl)cc1,539.0
+CCCCCCC(=O)O,496.2
+CCOCCl,356.0
+CCCc1ccccc1N=C=O,323.0
+CCOC(=O)C1OC1C,446.0
+c1ccc(-c2cccc(-c3ccccc3)n2)cc1,670.0
+Cc1cc(=O)cc(C)o1,522.0
+CCC(=O)Cl,351.0
+C/C=C/C(O)CCCC,448.0
+Cc1ccnc(C)c1,432.0
+C=C(C)C1CCC(C)CC1OC(C)=O,505.0
+COc1ccc(N)cc1,514.5
+C/C=C/OCC,344.5
+c1ccc(OCCN2CCNCC2)cc1,393.0
+O=C(/C=C/c1ccccc1)c1ccccc1,619.5
+c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,798.0
+CCCC(C)O[N+](=O)[O-],417.0
+CC1CCOC1,359.5
+C=CC(C)(CC)CC,383.7
+Brc1cc(Br)cc(Br)c1,544.0
+Clc1cccnc1,421.5
+Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,555.0
+CC(=O)Oc1cc(C(C)C)ccc1C,519.5
+CN(C(=O)N(C)c1ccccc1)c1ccccc1,623.0
+C=CCOC(=O)CCC,415.0
+CCc1sccc1C,434.0
+CCC(Br)CC,391.6
+CCCCP(CCCC)CCCC,514.0
+CCOC(=O)CNc1ccccc1,546.5
+CCCN1CCCCC1,424.5
+CC(=O)OC1C=COC(C)C1OC(C)=O,341.5
+COCC(C)O,391.5
+CCC(C(C)O)[N+](=O)[O-],333.0
+O=COCC=Cc1ccccc1,525.0
+C=CCc1cc(C)ccc1O,510.0
+O=C(O)[C@H](F)Cl,435.0
+CCN(CC)CCC[C@H](C)N,474.0
+O=C(C(F)(F)F)C(Cl)(Cl)Cl,360.5
+FC(F)(F)Oc1ccc(Cl)cc1,416.5
+CCC(=O)c1ccc(C(F)(F)F)cc1,489.0
+COc1c(C)cccc1C,455.0
+CCOP(=O)(CSc1ccccc1)OCC,420.0
+CNCc1ccccc1OCCCN(C)C,367.0
+CCCCC[C@@H](C)CCC,438.7
+CCC(C)(O)CCCC(C)C,466.0
+N#Cc1ccccc1CCl,525.0
+CC(C(=O)O)(c1ccccc1)c1ccccc1,573.0
+CP(C)(=O)Cl,477.0
+C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,373.6
+NC1CCC(N)CC1,470.0
+O=NN1CCOCC1,498.0
+ClC1=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl,556.0
+Cc1n[nH]c(C)c1Cl,494.0
+CCC(C)(CC(=O)O)CC(=O)O,534.0
+C1CC[C@@H]2C[C@@H]2C1,389.5
+CC(=O)OC(C)(C)C,371.0
+CC(=O)OCCCCl,437.0
+NCC1CCC(CN)CC1,515.5
+FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F,331.4
+Oc1cccc(Nc2ccccc2)c1,613.0
+COc1ccccc1Br,489.0
+C=CCCC1CO1,392.5
+CCOC(=O)C(C)(C)C(=O)OCC,465.0
+Cc1cc(Br)ccc1Br,509.0
+CCOc1cc(C=O)ccc1O,567.0
+CCNC(=O)NCC,536.0
+CCOP(=S)(OCC)Oc1cnccn1,353.0
+c1ccc2c(c1)Cc1ccccc1-2,571.0
+CC12CCC(CC1)C(C)(C)O2,449.5
+C#CCCl,331.0
+COC1CCCCCCCCCCC1,543.7
+CC(C)C(=O)Cl,365.0
+COC(OC)C(=O)C=CN(C)C,383.0
+CCCCCCC(O)CCO,396.0
+O=C(c1ccccc1)N1CCNCC1,418.0
+CCOc1cc(COC)ccc1O,555.4
+CC(=O)c1ccccc1C,487.0
+CCCCOCCOCCO,504.0
+BrCC(Br)CBr,495.1
+CCOC(CNc1ccc(F)cc1)OCC,377.0
+Cc1cc(O)c(Cl)cc1Cl,507.0
+CCC(C)CCCC(C)C,433.4
+OCCNc1ccccc1,557.5
+CC(=O)CC(=O)C(F)F,405.5
+CC/C=C\CCCCC,421.09
+c1ccc2c(c1)CCC2,449.0
+O=C(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F,403.5
+C=C(c1ccccc1)c1ccccc1,543.5
+CCCCCC(=O)OCC,441.0
+CC(Br)(Br)CBr,463.5
+OCC(Cl)CCl,455.0
+CC(=O)OCC(C)OC(C)=O,463.5
+C=CCF,270.0
+C/C=C(\C)Cl,337.5
+C#CC(=O)OC,372.5
+CC[C@@H]1CCC[C@H]1C,394.2
+Cc1cc[nH]c1,416.0
+ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,603.0
+CCS(=O)(=O)Cl,450.0
+O=C(OOC(=O)c1ccccc1)c1ccccc1,601.6
+c1ccc(Sc2ccccc2)cc1,569.0
+Cc1c[nH]c(C)c1,439.0
+OCC(F)(F)C(F)(F)C(F)(F)C(F)F,413.5
+Nc1ccccc1S,507.0
+CCC(=O)c1ccc(C)cc1,511.5
+C#CC(C)(O)CC(C)C,423.5
+Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],573.0
+C/C=C(\C)C(C)(C)C,385.0
+FC(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F,322.0
+CC(Br)CCl,391.0
+CC1CC(=O)OC1=O,512.0
+COC(=O)CCCl,429.0
+O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,465.0
+Cc1c(Cl)cccc1[N+](=O)[O-],511.0
+NCCCCCN,452.0
+Cc1cc(O)ccc1O,545.0
+CCC(=O)C(C)=O,384.0
+CC(C)C(O)C(C)(C)C,423.5
+CCCCCc1ccc(O)cc1,615.0
+c1ccc(Cc2ccc3ccccc3c2)cc1,623.0
+CCCCCC(=O)CCCCC,501.0
+CCCC(C)CCC,390.7
+O=C(O)C(F)(F)Br,407.0
+C=CC(=O)OCCO,485.5
+CCCC[C@H](O)C(=O)O,578.0
+FC(F)(F)S(F)(F)(F)(F)F,252.0
+Fc1ccc(OCC2CO2)cc1,352.0
+Clc1cc(Cl)c2ccccc2c1,564.0
+CCC(=O)CC(C)C,408.0
+Cc1ccccc1Br,454.7
+CC(O)C(=O)c1ccccc1,524.0
+COc1ccc(C)cc1N=C=S,403.0
+C1CN(CCN2CCOCC2)CCO1,558.0
+CC/C=C/CCCCCC,444.55
+Fc1nc(F)nc(F)n1,345.4
+ClCC(Cl)(CCl)CCl,484.0
+CC1OC1C,333.5
+O=C(Cl)c1ccccc1Cl,511.0
+O=C(O)c1ccccc1,522.0
+CCC(Cc1ccccc1)c1ccccc1,563.0
+CCCCCCCCCC=O,481.0
+COC1C=CC(OC)O1,434.0
+CCCCC(=O)c1ccc(C)cc1,528.5
+ClCc1ccccc1,452.0
+CCC(=O)c1cccc(C)c1,508.0
+CC(C)C1COC2(C)CCC(=O)N12,355.0
+CCNc1ccc(C)cc1,490.0
+c1ccc(-c2noc(-c3ccccc3)n2)cc1,563.0
+c1ccc(N(c2ccccc2)c2ccccc2)cc1,620.5
+Cc1ccccc1N=C=O,458.0
+FC(F)(F)CBr,299.0
+CC(F)F,248.1
+CC/C=C(/C)CCC,395.15
+O=C(Cc1ccccc1)c1ccccc1,593.0
+ClC1=CCCCC1,415.5
+Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1,408.0
+OCC1CCCN2CCCCC12,543.0
+CC1=CC(=O)CCC1,472.5
+C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,483.0
+CCOC(=O)CCCCCCC(=O)OCC,555.0
+[C-]#[N+]C,332.6
+O=C(OCc1ccccc1)c1ccccc1,596.5
+C=CCCCCC(=O)O,499.0
+CC1CCCC2(C)CCCCC12O,543.0
+Cc1ccc(O)c(C)c1C,509.0
+CCc1ccccc1Br,472.3
+CCOCC,307.6
+CCCCOC(=O)NC,493.0
+OC(c1ccccc1)c1ccccc1,570.5
+CNCc1cccc(Oc2ccccn2)c1,443.0
+CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,653.0
+Cc1ccc([N+](=O)[O-])cc1C,529.0
+O=C(Oc1ccccc1)Oc1ccccc1,574.5
+C=C(C)c1cccc(C(C)(C)N=C=O)c1,542.5
+COc1cc(Cl)ccc1N,533.0
+C1CCC(C2CCCCC2)CC1,500.0
+Oc1ccc(F)cc1Cl,444.5
+Cc1ccc(C)c(CN)c1,498.5
+CNC=O,473.0
+CCCCOC,343.1
+CC1CCC(C)(C)C1,377.9
+CCNCCC#N,426.0
+CCCCC(=O)OC,399.0
+OC1CCCCCCCCCCC1,545.7
+FC1=C(F)C(F)(F)C1(F)F,278.5
+CCNc1ccc(OC(F)(F)F)cc1,316.0
+C=CCCCCl,378.0
+COc1ccc(/N=N/c2ccccc2)cc1,613.0
+CC(Br)C(=O)C(F)(F)F,365.0
+O=[N+]([O-])c1cccs1,497.5
+CCCc1ccc(OC)cc1,484.5
+O=C=Nc1ccccc1N1CCCCC1,393.0
+Cc1cccnc1C,434.0
+CNCc1ccc(OCCN2CCOCC2)cc1,415.0
+c1ccc2c(c1)c1ccccc1c1ccccc21,711.0
+Cc1cccc2ccc(Cl)nc12,560.0
+FC(CC(F)(F)F)C(F)(F)F,301.2
+CCO[PH](=O)OCC,333.0
+COc1cccc(C)c1C,468.0
+CCOCCO,408.0
+C/C=C(\C)C(C)CC,389.15
+COC(CC#N)OC,468.0
+CC(C)O[P@@](C)(=O)F,420.0
+CCOC(=O)CSCSCC(=O)OCC,431.0
+COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,633.0
+CCC[C@H](CC)c1ccccc1,482.0
+O=CC(Cl)(Cl)Cl,370.8
+Fc1c(F)c(F)c(Cl)c(F)c1F,390.9
+C#CCCCC,344.5
+COC(=O)CC12CC3CC(CC(C3)C1)C2,359.0
+Cc1ccsc1C1=NOC(C)(COCc2c(F)cccc2F)C1,675.7
+FC(F)OCC(F)(F)C(F)C(F)(F)F,345.5
+COc1ccc(CO)cc1,532.0
+O=Cc1ccc(Cl)c(Cl)c1,520.5
+OC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F,389.0
+C1CCC2NCCC2C1,458.5
+Clc1ccc(-c2cc[nH]n2)cc1,427.0
+Oc1cc(Br)cc(Br)c1,547.0
+CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,394.0
+CCC(C)[N+](=O)[O-],412.5
+CC/C=C(\C)CCC,394.0
+Nc1cccc(C(F)(F)F)c1,460.0
+CC[C@H](C)CC(C)C,382.5
+C=Cc1ccccc1CC,460.3
+CCOc1cc(Cl)c(N)c(Cl)c1,548.0
+COc1ccccn1,415.0
+Cc1cccc(CN)c1,476.5
+C=CCOC(=O)C(F)(F)F,339.5
+CC(Cl)(Cl)C(=O)Cl,391.0
+COCC(=O)Cl,385.5
+Cc1ccccc1-c1ccccc1,528.3
+FCC(F)(F)C(F)F,299.0
+O=[N+]([O-])c1cc(F)cc(F)c1,449.5
+CSC(=O)c1cccc2nnsc12,540.0
+CC1CCCN1,372.0
+N#CC(O)c1ccccc1,443.0
+CCc1cccc(C)c1C,467.0
+C[C@@H]1C=C2[C@@H](CC1)C2(C)C,441.0
+Fc1cccc(Cl)c1CN1CCCNCC1,376.0
+CCCC(CC)(CC)CO,465.15
+CCCc1nccnc1C,463.0
+CC(=O)N1CCCCC1,499.5
+CCN(C#N)CC,460.0
+ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,583.0
+CCCCCCCCS(=O)(=O)Cl,348.0
+Cc1ccc(N)cc1Cl,510.5
+CCC(C)(CC)C(C)(C)C,442.5
+OCCF,376.5
+C=CCCCC(C)C,386.2
+CC[C@@H]1CCC[C@@H]1C,401.0
+CCOC(C)C(=O)C(O)O,418.0
+Cc1ccc(Cl)cc1Cl,473.0
+CC1(C)C(=O)Nc2ccccc21,573.0
+C=CCOCCO,431.5
+COC(CC(C)=O)OC,451.0
+COCC(=O)c1ccccc1,518.0
+CCC(Br)C(C)Br,451.0
+O=C(C(Cl)Cl)C(Cl)Cl,456.0
+CC1=CC(=O)C(C(C)C)=CC1=O,504.0
+Brc1ccc2cccnc2c1,563.0
+CCCCC1CCC(=O)O1,507.0
+C=C(C)C(C)(C)C(C)(C)C,431.9
+Cc1cccc(N)n1,481.5
+O=C=Nc1ccc(Br)cc1,499.0
+c1csc(-c2ccc(-c3cccs3)s2)c1,433.0
+CCOC(=O)Cc1ccccc1,499.0
+N#CCCc1ccc(Cl)cc1,393.0
+CCOC(=O)C1CCCCC1,469.0
+CC(N)CCCC(C)(C)O,388.0
+O=C=Nc1cc(C(F)(F)F)ccc1F,326.0
+C1CCC2NC2C1,423.0
+CCCCCCCCCCCC,489.0
+c1ccc2c(c1)-c1cccc3cccc-2c13,657.0
+COc1cccc(OC)c1C#N,583.0
+C1C2C3C2C2C1C32,385.0
+O=S(=O)(Cl)c1cc(F)c(F)c(F)c1,349.5
+CCCCC#Cc1ccc(C=O)cc1,379.0
+O=C(Cl)c1ccco1,446.5
+OC(CCl)CCl,447.0
+c1ccc2cc(Nc3ccc4ccccc4c3)ccc2c1,744.0
+CCNC=O,471.0
+CC/C=C/C(C)C,358.9
+C=C(C)C(C)Cl,367.0
+Clc1ccc(Oc2ccc(Cl)cc2)cc1,585.0
+CC(F)(F)C(F)(F)F,255.6
+O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,641.0
+C=C(Cl)C#N,361.5
+CC(Cl)C[N+](=O)[O-],445.0
+NCc1c(Cl)cccc1Oc1ccccc1,398.0
+O=C(O)c1ccc(O)cc1,571.0
+COC1CC2CC1C1CC(C=O)CC21,550.5
+CCCCCCC(C)N,438.0
+C=CCC(C)C,326.9
+CC(C)OC(=O)/C=C/C(=O)OC(C)C,553.0
+CCCC(OC)(OC)OC,415.0
+CCCCCCCCCCC(C)=O,520.0
+CCCc1ccccc1C,458.0
+C[C@@H]1CCCC1=O,412.5
+CCOC(=O)C(C)N=C=S,317.0
+COc1ccc(Cl)cc1N,408.0
+CC(C)OP(C)(=O)OC(C)(C)C#N,382.0
+CCCC1CC1,342.1
+C=Cc1ccc(C)nc1,454.0
+C=C1C2CCC(C2)C1(C)C,433.0
+C#CCCCC#N,389.0
+c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,768.0
+COC(=O)c1ccccc1C(=O)OC,555.0
+CCCCCCC(Cl)(Cl)C(=O)O,367.5
+CC(C)(C)c1ccc(N)c(Cl)c1,357.5
+FC(F)(F)C(F)(Cl)C(Cl)(Cl)C(F)(F)F,371.0
+CCCCCCCCC(C)=O,484.0
+CC(C)CC(O)CC(C)C,451.6
+C=C(C)C(C)CCC,383.5
+C=C(C)CCCCCC,417.8
+Cc1cc(Cl)cc(Cl)c1Cl,503.0
+CCC1COC(C)=N1,385.5
+CCOC(=O)C(C#N)c1ccccc1,548.0
+CC(C)[C@H]1CC[C@@H](C)CC1=O,477.0
+CC(O)C#N,456.0
+CCN(N)c1ccccc1,510.0
+Nc1ccc(O)cc1,557.0
+CSc1ccc(N)cc1,545.5
+c1ccc2sccc2c1,494.5
+COc1ccc(OC)c(Cl)c1,520.0
+CC(F)(F)C(=O)O,415.0
+CCOc1ccc(Cl)cc1Cl,510.0
+c1cc(N2CCCC2)ccn1,445.0
+Cc1cc(C)c(Cl)c(C)c1Cl,516.0
+Brc1ccc(-c2ccc(Br)cc2)cc1,630.5
+CCCCCCCCCC(C)C=O,444.0
+CCC1CCNCC1,427.0
+FC(F)(F)C=C(Br)C(F)(F)F,328.0
+CCOC(=O)CCC(C)C,436.0
+C[C@@H](N)CCN,412.5
+O=C(Cl)c1cccc(Cl)c1,497.0
+CNC(=O)Oc1cccc(C)c1,515.0
+CCN(CC)C(=O)c1cccnc1,571.0
+C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,620.0
+CCCCCCC(C)(C)O,451.0
+CCOC(=O)c1cc2ccccc2o1,549.0
+CC(Br)C(C)(Br)Br,479.0
+CC(C)(F)F,272.6
+CC(C)(C)CN,355.0
+CN1CCC(O)CC1,473.0
+FC(F)=C(Cl)C(F)(F)F,279.8
+C=CCC(O)c1ccccc1,507.0
+C=C(CCC)CCC,390.7
+CCCC[C@@H]1CCC(=O)O1,507.0
+CC1CC(O)CC(C)(C)C1,469.5
+C=COC(C)=O,345.5
+CCCCc1cccc(CCCC)c1O,526.15
+C[C@H](CO)N(C)C,423.3
+C/C=C(\C)CCl,383.0
+C=CCCO,386.0
+ClC1CCCCC1,415.0
+CCCc1ccccc1,431.0
+C=CC(CC)C(C)C,380.65
+C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C,518.0
+c1ccc2c(c1)Sc1ccccc1S2,638.0
+CCCC(C)c1ccccc1,472.0
+C=C1C=CC(C(C)C)CC1,444.5
+C=C=O,223.2
+S=C=Nc1ccccc1Cl,404.0
+O=[N+]([O-])OCC(CCl)O[N+](=O)[O-],465.5
+OCc1csc2ccccc12,346.0
+O=C(Cl)CCl,378.0
+COC(=O)C[N+](=O)[O-],469.5
+CCCCC(C)C(C)CC,436.4
+Nc1ccccn1,480.0
+O=C(F)C(F)(F)C(F)(F)C(=O)F,305.5
+C[N+](=O)[O-],374.0
+C=Cc1cccnc1,435.0
+CC(C)(O)Cc1ccccc1,377.0
+CC=CC(=O)OCC,415.5
+O=Cc1cc(C(F)(F)F)ccc1F,449.0
+OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,434.0
+C=CC(=O)OCC(F)(F)F,365.0
+c1ccc(CC2CCNCC2)cc1,552.0
+COCC(C)OCC(C)OC(C)CO,515.4
+CCOC(=O)CC#N,482.0
+Oc1cccc(Cl)c1Cl,487.0
+CCCCCCC(=O)CCC,479.5
+CC(CO)CO,468.0
+CC[C@H](C)OC(C)=O,385.0
+CCOC(C)OCC,376.0
+CP(O)O,435.6
+Cl/C=C/Br,357.6
+COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,619.0
+CCCCCC/C=N/O,468.0
+FC(F)(F)c1cccc(N=C=S)c1,480.0
+CC(C)CN(C)C,353.5
+CC=Cc1ccc(O)c(OC)c1,539.0
+NC(=O)c1ccccc1N,573.0
+Cl/C=C\Cl,333.1
+C=CCCCc1ccccc1,474.0
+CCCC(O)C(CC)CO,516.0
+CC(=O)C1(O)CCCCC1,398.5
+CCC/C=C/C=O,419.5
+CCCCOc1ccccc1,483.2
+OCc1cccc(N2CCCCC2)n1,392.0
+O=S(=O)(O)C(F)(F)C(F)(F)F,451.0
+COc1cc(C)cc(C)c1C,487.5
+CCC(=O)CCC(C)C,437.0
+CCCCCCBr,429.0
+c1cncc([C@@H]2CCCN2)c1,543.0
+c1c[nH]nn1,477.0
+CC(C)C[C@H](O)C(C)C,430.5
+CC=C(C)C(=O)O,471.4
+COc1ccc(Cl)cc1N=C=S,437.5
+CCCC(CC)(CC)CC,439.3
+CC(C)C(C)C(C)C(C)C,429.2
+Nc1c(F)c(F)c(F)c(F)c1F,426.0
+Clc1ccc2ncccc2c1,536.0
+FC(F)(F)c1ccc(Cl)cc1,411.5
+FC(F)CBr,330.3
+COc1ccc(C(=O)O)cc1,548.0
+O=C(O)C1CC=CCC1,507.5
+CCCCC/C(C=O)=C/c1ccccc1,577.8
+OC/C=C/c1ccccc1,523.0
+O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl,588.0
+CCc1ccc(Cl)cc1,457.4
+Brc1cccnc1,446.0
+O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,476.4
+c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45,809.0
+O=C1CCC(=O)N1c1ccccc1,673.0
+CCCCCCCC(C)=O,462.0
+CC(=O)CBr,411.0
+O=C(OC(=O)C(F)(F)F)C(F)(F)F,312.5
+Cc1ccc(O)c(C(C)(C)C)c1,510.0
+O=C(O)C1CCCCCC1,532.0
+CCC(C)c1ccc(N)cc1,511.0
+Oc1ccc(Cl)cc1,493.0
+C/C=C\CCCCCC,423.91
+Fc1cccc(CCl)c1,344.0
+CCOC(=O)C(Cl)C(=O)OCC,495.0
+Cc1ccoc1,338.5
+OCc1ccsc1,360.0
+O=[N+]([O-])c1ccc(CBr)cc1,554.7
+CC(C)C(=O)OC(=O)C(C)C,455.0
+O=C=Nc1ccccc1F,330.0
+CN(C)c1ccc(N)cc1,536.0
+CCC(=O)Cc1ccccc1,503.0
+C/C=C/CCC,341.0
+CCOC(=O)c1ccc(CCl)o1,388.0
+CCOC(=O)c1cnc(C(F)(F)F)nc1Cl,368.0
+CC(=O)c1cccc2ccccc12,575.0
+CC(C)=CCC/C(C)=C/C(=O)O,523.0
+FC(Cl)=C(Cl)Cl,344.0
+N#CCCl,398.0
+CCCC(O)CC,407.9
+CCOC(=O)C(Br)Br,467.0
+c1ccc(CCN2CCNCC2)cc1,368.0
+c1ccc2c(c1)Cc1ccccc1S2,614.0
+CC/C=C\Br,372.0
+ClCc1cc(Cl)c(Cl)cc1Cl,546.0
+Nc1c(Br)cc(Br)cc1C(F)(F)F,331.0
+C/C=C\C(CC)CC,386.15
+OCC1CCCCO1,460.0
+FC(F)(F)/C(Cl)=C\Cl,326.7
+Brc1ccc2c3c(cccc13)CC2,608.0
+Cn1cc(Br)c(C(F)(F)F)n1,327.0
+c1cc2c(c3c1CCCC3)CCCC2,568.0
+CCC[C@H](CC)C(C)(C)C,429.1
+c1ccc2c(c1)oc1ccccc12,558.0
+O=C(O)CBr,481.0
+CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2,508.0
+CCOC(CCN)OCC,345.0
+CCCCCC(CO)CCC,490.5
+O=C(Cl)C(Cl)Cl,380.5
+CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,573.0
+CC1CC1CO,406.0
+C=C[N+](=O)[O-],371.5
+O=C(O)C(F)(F)Cl,395.0
+CCOC(CNCc1cccs1)OCC,380.0
+Br/C=C\Br,385.5
+CCOC(=O)C(C)OS(C)(=O)=O,377.0
+CC(C)CN=C=O,379.0
+C=CCC(C(=O)OCC)C(=O)OCC,495.5
+CC(C)([N+](=O)[O-])[N+](=O)[O-],458.0
+FC(F)(F)/C(Cl)=C(\Cl)C(F)(F)F,341.5
+CCOC(=O)c1ccc(Cl)cc1,510.5
+CC(C)c1ccc(CO)cc1,521.0
+CC1C=CC2C(C1)C2(C)C,442.0
+CCCc1nnc(CCC)n1N,453.0
+Cc1ccc(N)c(C)c1,491.0
+Cl/C=C(\Cl)CCl,415.0
+N#CCC#N,493.0
+CCCCCC(C)=C(C)C,442.3
+CC(=O)CC(C)(C)O,439.0
+C[C@@H]1CS1,345.5
+Fc1cc(F)c(F)c(Br)c1F,416.0
+CC(C)CCCC(C)CCO,485.5
+CC(C#N)CCC#N,536.0
+O=C(CC(=O)C(F)(F)F)c1ccccc1,497.0
+Fc1cc(F)c(F)cc1F,363.0
+CCOC(=O)C(F)(F)F,334.0
+O=C(Br)CBr,421.5
+CC(C)C(N)=O,491.0
+C[C@@H]1CCCC[C@H]1O,440.4
+FC(F)(F)c1ccc(Cl)cc1Cl,390.5
+CCn1ccnc1,481.0
+CCCCOc1c(OCCCC)c(=O)c1=O,394.5
+OCCCc1cccnc1,557.0
+COc1ccc2c(c1)CC(=O)CC2,398.0
+C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F,357.5
+CC[C@H](CC(C)C)C(C)C,427.1
+Cc1cc(CBr)no1,317.0
+CN(C)C(C)(C)CO,433.0
+CC(CCO)C(F)(F)F,412.5
+NN1CCOCC1,441.0
+CC(C)C(=O)O,426.5
+CCCCCS,396.5
+c1ccc(CN2CCOCC2)cc1,533.5
+CCCCC(C)S,415.0
+COCc1ccco1,405.0
+CC(C)(C)c1ccccc1N=C=O,498.0
+CCSSCC,426.0
+Cc1ccsc1C(=O)Cl,491.0
+OCCc1ccc(Cl)cc1Cl,392.0
+O=C(O)C(Cl)Br,488.0
+CC[C@H]1C=CCC1,370.8
+Nc1ccc(/N=N/c2ccccc2)cc1,639.0
+CC#CCCCCCCCC,477.2
+Clc1cccc(OCCBr)c1,417.5
+CC1C=CCC1,337.9
+CCOC(=O)Cc1cccc(C)c1,510.5
+CCCC(C)(O)CC(C)C,444.0
+C=CCOCCC,364.0
+C1CN(CC2OCCO2)CCN1,354.0
+NCCN,390.5
+OCc1ccccc1Cl,500.0
+CCC(CC)[C@H](C)C(C)C,435.0
+CCOC(=O)C(F)(Br)C(F)(F)F,396.0
+c1ccc(-c2ccncc2)nc1,554.0
+FC(F)(F)C1(F)OC1(F)F,245.6
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,471.0
+Cc1cc(C)c(N=C=O)c(C)c1N=C=O,375.0
+CCCc1c(C(=O)Cl)cnn1-c1cc(Cl)cc(Cl)c1,464.0
+O=C1OC(=O)C(F)(F)C(F)(F)C1(F)F,345.0
+FC1=C(F)C(F)(F)C(F)(F)C1(F)F,300.0
+Cc1ccc(N=C=O)cc1Cl,498.0
+CC(C)(Cl)C=O,363.0
+CC/C=C/CCCCCCC,466.46
+C(CCC1CO1)CC1CO1,513.0
+OCCOCCOCCO,558.0
+CCC1CCCCC1C,429.0
+NCCNCCO,513.0
+BrC[C@H]1CCCO1,443.0
+CC(=O)c1cc(C)c(C)cc1C,519.5
+CCCCCCC(=O)OCC(C)C,481.0
+CCCC(C)(O)C(C)(C)C,443.0
+CCCO[N+](=O)[O-],383.0
+CCCCC=O,376.0
+C=CCO,370.0
+COCC1CO1,383.5
+CCCC[C@H](C)C(C)C,413.5
+CCc1ccncc1,440.0
+O=CC(Cl)Cl,362.2
+Cc1cc(C)c(C)c(O)c1,503.5
+Oc1cc(Cl)cc(Cl)c1Cl,521.5
+CC(C)CCCCCCC=O,470.0
+C=CC(=O)OC(C(F)(F)F)C(F)(F)F,357.0
+c1ccc(C2CCCC2)cc1,492.0
+Cc1nc2ccccc2o1,473.5
+BrC=C(Br)Br,437.0
+CC(C)OC(=O)Cl,378.0
+CC1=CCC(C(C)C)CC1,446.0
+C=CS(=O)(=O)C=C,506.5
+C1=CCCCC1,356.0
+CCOC(=O)Cc1csc(C)n1,387.0
+ClCCCCCBr,484.0
+CCOC(=O)C(=O)c1cccs1,379.0
+CCC(Cl)(Cl)Cl,381.0
+C=CCOC(F)(F)C(F)(F)S(=O)(=O)F,386.0
+FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,321.0
+CCCCCCC(Cl)Cl,464.0
+CCCC(C)CC(C)C,405.9
+CCCC(C)(CO)CO,503.0
+CCCCCCOc1ccc(Br)cc1,383.0
+CSCc1ccccc1,469.5
+CCCCOC(=O)c1ccco1,506.0
+CCCCOC(=O)C(Cl)(Cl)Cl,477.0
+Cc1ccc(C)c2ccccc12,541.0
+Cc1ccc(Cl)c(N)c1,502.0
+O=C(c1ccccc1)c1cc(F)ccc1F,394.5
+Nc1ccccc1Cl,482.0
+O=[N+]([O-])c1ccccc1OCCBr,401.5
+Cc1cnccc1Cl,349.0
+Cc1cc(C(=O)Cl)c(-c2ccccc2)o1,395.5
+C[C@H]1CN[C@@H](C)CN1,435.0
+N#CN1CCOCC1,345.0
+Cc1csc(C(C)C)n1,448.0
+NCC1CCCC(CN)C1,493.0
+CC(C)=CC=O,405.5
+Oc1ccc(Cl)cc1Cl,482.5
+CCOC=O,327.0
+C=C(C)C(=O)OCCO,479.5
+CC/C=C/C(C)(C)C,378.5
+CCCC(Cl)Cl,386.8
+CCNC(C)C,345.0
+FC(F)(F)c1cc(N=C=S)cc(C(F)(F)F)c1,336.0
+Oc1cc(F)ccc1Cl,457.0
+C=C(C)C(C)C,329.0
+N#Cc1cc(F)cc(F)c1,433.0
+Fc1ccccc1C(Cl)Cl,501.0
+Cc1cccc(C)c1S,349.0
+CCCCOC(=O)OCCCC,443.0
+O=Cc1cc(C(F)(F)F)ccc1Cl,316.0
+FC(F)(F)/C(Cl)=C(/Cl)C(F)(F)F,341.5
+COC(=O)C(Cl)(Cl)Cl,426.8
+CN1C(=O)c2ccccc2C1=O,559.0
+C[C@@H]1CCC[C@@H](C)C1,397.5
+COc1ccc(C(=O)C2CC2)cc1,368.5
+C/C=C(\C)CC(C)C,385.15
+CC(C)CCCC(=O)O,489.0
+O=C(O)CCC(F)(F)F,439.5
+C=C/C(C)=C\C,350.0
+CCCOc1ccccc1O,500.0
+C#CCNC,356.0
+CN1CCN(c2cccc(C#N)c2)CC1,409.0
+CCOCCBr,399.0
+C=CCc1ccc(OC=O)c(OC)c1,543.0
+c1ccc(-c2cccc(-c3ccccc3)c2)cc1,636.0
+O=COCCOC=O,447.0
+CCCCCCCCCC[C@H](C)O,525.0
+CC1CC=C(C(C)C)CC1,440.5
+CCCCCCCCF,416.0
+Cc1cccc2c1C=CC2,482.0
+CC(O)C(F)(F)C(F)(F)F,357.0
+C=C(C)F,249.0
+CC(C)(C)C(=O)NN,368.0
+CCCCCCC(=O)Cl,446.0
+Cc1cc(Br)ccc1N,513.0
+Cc1cccc2[nH]ccc12,540.0
+CCOC(=O)CP(=O)(OCC)OCC,534.0
+FC1=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,325.0
+CCC(C)CCC(C)CC,433.8
+CCCCCC(C)Br,439.0
+CCCN=C=O,356.5
+COc1ccc(CCO)cc1,608.0
+COCC(COC)OC,421.0
+CC[C@H](C)CC[C@@](C)(O)CC,475.2
+FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F,391.0
+CCOC(=O)C(C)(C)C,391.0
+CC=C(C)C(=O)OCC,429.0
+CNc1nc(NC(C)C)nc(SC)n1,618.0
+C/C=C\CC(C)CC,391.15
+CCCC(C)CC(C)(C)C,421.3
+S=C=NCc1ccccc1,516.0
+CN(C)C(F)(F)C(F)F,350.0
+CCCCc1ccc2ccccc2c1,565.0
+O=Cc1cc(Cl)cc(Cl)c1,513.0
+CCOC(=O)CCC(F)(F)F,400.0
+CCc1cccc(CC)c1,454.1
+CCN(CC)CCOCCO,494.5
+O=C(F)c1ccccc1,433.0
+CCCCC#N,413.0
+O=COCCCc1ccccc1,523.0
+FC(F)OC(F)(F)C(F)C(F)(F)F,320.0
+N#C/C=C(/Cl)C#N,445.0
+O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1Cl,348.0
+CC(C)CCCC(C)(C)C,421.9
+CC(C)COC(=O)CC(C)C,441.5
+COc1ccc(Br)c(C(=O)Cl)c1,383.0
+COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,643.0
+CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,769.0
+C1COCCO1,374.0
+C=CC1CCC2OC2C1,442.0
+CCCCCCCl,408.0
+CC/C=C(/C)C=O,409.5
+Oc1c(F)c(F)c(F)c(F)c1F,416.0
+CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,589.0
+O=C(O)C(F)C(F)(F)F,393.5
+FC(F)(F)C(F)(Cl)C(F)(F)Cl,307.1
+CCOC(=O)C(=O)C(=O)OCC,482.0
+CC(C)CC(C)CC(C)C,420.6
+C=C1CCOC(c2ccc(O)c(OC)c2)C1,539.0
+CCCCOC(=O)[C@H](C)O,459.0
+Cc1ccc(C(F)(F)F)cc1,402.0
+Cc1cccc(Br)c1C,487.0
+OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,523.0
+C=C(Cl)Cl,304.4
+CC(=O)c1ccncc1,485.0
+Cc1cc(C=O)ccc1F,481.0
+C#CC(C)C,299.3
+CCCCCCC1CCC(=O)O1,554.0
+O=C1CCCCC1C1CCCCC1,537.0
+CCC(O)C(C)CO,493.45
+C1=CCCCCCC1,418.5
+CCC(c1ccccc1)c1ccccc1,554.6
+CC(C)(C)S,336.5
+C1CCC2=NCCCN2CC1,534.0
+Cc1ccc(C(C)C)c(C)c1,470.0
+CCCCCCC=O,423.0
+C=CCCC(C)CC,386.3
+CCOC(=O)C(=O)NC(=O)OC(C)(C)C,407.0
+Oc1ccc(Br)cc1,511.0
+O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,321.0
+CC(C)(C)CC(C)(C)C,395.2
+Cc1ccc(CO)cc1C,492.5
+O=C1CC=CCC1,443.0
+Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,583.0
+Cc1ccc2c(C)ccc(C(C)C)c2c1,567.0
+CC(=O)OC(OC(C)=O)c1ccccc1,493.0
+CC(=O)c1ccccc1C(C)=O,383.0
+C=CC(C)CCCC,384.0
+Cc1ccccc1CC=O,494.0
+ClC(Cl)C(Cl)(Cl)Cl,435.0
+Cc1ccccc1CC(C)C,469.0
+CC(Cl)CCCCl,435.0
+CC(Cl)=CCCl,400.0
+c1ccc(C2CCOCO2)cc1,523.5
+c1ccc(N(C[C@H]2CO2)C[C@@H]2CO2)cc1,477.0
+O=[N+]([O-])c1ccc(O)cc1,552.0
+c1ccc(Sc2cccs2)cc1,384.0
+CCC1(O)CCCCC1,439.0
+COC(=O)/C=C(\Cl)C(=O)OC,497.0
+CC/C=C\O,396.0
+COC(=O)C=CC(=O)OC,477.5
+CCOC(=O)CC(C)C,405.0
+OCc1c(F)c(F)cc(F)c1F,495.5
+O=[N+]([O-])OCC(O)CO,430.5
+O=COC1CCCCC1,436.0
+CC1(C)CO1,324.5
+CCOC(=O)c1ccc(O)cc1,570.5
+CC(=O)c1sc(C)cc1C,334.0
+COC(=O)c1cccc(C(=O)OC)c1,397.0
+CNC(=O)Oc1cc(C)cc(C)c1,512.7
+C=COCC(C)C,357.0
+COC(C)CCO,434.0
+COCCC(=O)OC,415.5
+Cc1c(N=C=O)cccc1N=C=O,519.5
+O=S(=O)(O)Cl,424.5
+CC(=O)c1ccc(Cl)cc1,505.0
+CCOC(=O)c1ccc2c(c1)OCO2,558.5
+CCC=CCO,411.0
+CC(=O)OC(C)CCCC(C)C,460.0
+CC(=O)c1ccccc1,475.0
+O=C=NC1CCCCC1,442.0
+CC(=O)c1ccc(Cl)s1,390.5
+c1ccc(N(CC2CO2)CC2CO2)cc1,477.0
+N#CC1(C(=O)O)CC1,416.0
+CCCCCCCCCCBr,511.0
+Cc1cc(CO)no1,337.0
+CCC1CCC(C)(C)c2ccc(N=C=O)cc21,362.0
+O=Cc1c(F)c(F)c(F)c(F)c1F,438.0
+CC1CCSC1,412.0
+O=C1c2ccccc2C(=O)c2ccccc21,653.0
+Cc1cccc2ccoc12,463.5
+C=C(Br)Br,365.0
+CCCCCCCCC(O)CO,528.0
+CCC(C)(C)C(=O)Cl,405.0
+O=C(Cl)C(F)(F)C(F)(F)C(=O)Cl,359.2
+C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,548.0
+Oc1cccc(F)c1,451.0
+CC(C)=CCCl,382.0
+COc1ccccc1N1CCNCC1,404.5
+CCC[C@H](C)CCC(C)C,431.5
+CCCC(=O)CCC(C)C,451.0
+N#Cc1nc(C#N)nc(C#N)n1,535.0
+[C-]#[N+]C(C)c1ccccc1,371.0
+ClCC1CCCO1,423.5
+C=C(C)CC(C)(C)C,374.5
+Cc1cccc([N+](=O)[O-])c1C,518.0
+COC(=O)C(Cl)C(=O)C(C)(C)C,329.0
+CCCC(C)O,391.5
+CNCC(O)CO,520.0
+COc1ccc2c(c1)CCCN2,557.0
+CC1(C)CCCC(O)C1,458.0
+CCc1cc(C)nc(C)c1,460.5
+O=C(Cl)C1CCCCO1,328.0
+C=C(C)CCC,335.0
+O=C(c1ccccc1)n1ccnc1,393.5
+CC1(C)OCC(CO)O1,461.5
+CC/C(Br)=C/Br,423.0
+Cc1cnc[nH]1,536.0
+CN(C=O)c1ccccc1,516.5
+Cc1ccc(C(C)C)cc1O,511.0
+CN(C)N=O,427.0
+O=[N+]([O-])c1ccc(Cl)c(Cl)c1,528.5
+O=[N+]([O-])c1cc(F)ccc1F,479.5
+CC1(C)OC(CO)C(CO)O1,365.0
+C=C(C)C(=O)OCCN(C)C,460.0
+CCC/C=C\C(C)C,385.15
+c1cc(-c2ccncc2)ccn1,578.0
+CC(C)N(C=O)C(C)C,469.0
+CCCCC(C)(C)CCC,430.5
+O=C(Cl)OCCl,380.0
+CC(=O)CC(=O)OC(C)C,459.0
+CC(C)c1cccc(C(C)C)c1N,530.0
+CCCCOC(=O)CC(=O)OCCCC,524.5
+c1ccc(-c2ncc[nH]2)cc1,613.0
+CCC[C@H](C)[C@H](C)CC,413.6
+COCCOC,358.0
+Cc1ccc(CO)cc1,490.0
+CC1(C)CC(N)CC(C)(C)N1,461.5
+CC=CBr,333.5
+COC(=O)CCC(C)=O,469.0
+CCCC[C@@H](C(C)=O)C(=O)OCC,494.5
+C=CC=C(C)C,349.5
+CCOC(OCC)OCC,419.0
+C=C1CCCCC1,375.5
+CC(=O)c1cccc(Cl)c1,501.0
+FC(C(F)(F)F)C(F)(F)OC(Cl)Cl,371.0
+O=C(Cl)/C=C/c1ccccc1,530.0
+CCC=CCCO,429.5
+CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,310.0
+CCCCCCCCC[C@@H](C)C=O,444.0
+C=COC(=O)C=C,364.0
+CCC(C)CC(CC)CC,431.2
+Clc1ccc(Br)c(Cl)c1,508.0
+CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,625.5
+CC1CCC2C(C1)C2(C)C,442.0
+C=C(Cl)C(=C)Cl,371.0
+CC(C)(C)c1ccc(C(C)(C)C)cc1,509.0
+COc1c(F)c(F)c(F)c(F)c1F,411.5
+C[C@@H]1CCC[C@H](Br)C1,454.0
+CC(C)N(N=O)C(C)C,467.5
+Cc1ccsc1Br,447.5
+C1=CCC=C1,314.0
+C1CCNC1,360.0
+CC(=O)c1cc(C)ccc1O,483.0
+CC(C)CCCC(C)(C)O,453.0
+COC(=O)c1cc(C)cs1,338.0
+O=CC1CC=CCC1,378.0
+CCCCCCCCCOC(C)=O,483.0
+CCC(Br)Br,406.5
+CNC1CCCCC1,422.0
+CC1CC(C)CC(C)(C)C1,425.5
+CC(O)C1CC1,394.0
+c1ccc(P(c2ccccc2)c2ccccc2)cc1,650.0
+CC1CCC(O)CC1C,462.0
+CCCCCCCCCc1ccccc1,555.0
+O=C1C(=O)c2ccccc2-c2ccccc21,633.0
+CNc1ccc(Cl)cc1Cl,342.0
+CC(C)OCCCN,423.0
+CCCC(=O)C(C)C,408.0
+CC(C)(CO)CO,481.0
+CC(C)(C)c1ccccc1O,497.0
+CCCc1ccccc1N,499.0
+CC[C@H](C)N[C@H](C)CC,408.0
+CCC(=O)C(F)(F)F,317.5
+N#CC(C#N)=Cc1ccccc1Cl,585.5
+CCCCSC#N,459.0
+COc1cccc(OC)c1C=O,558.0
+CCCCCCCCCO,487.0
+CC1CCCC(C)C1O,447.4
+CCCCC[N+](=O)[O-],445.5
+CCCCCC(=O)CCC,460.5
+Cc1ccco1,337.5
+Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-],573.0
+N#CC1(c2ccc(Cl)cc2)CCC1,568.0
+O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F,518.0
+C=C(C)C(=O)OCCOC(=O)CC(C)=O,373.0
+OCC(F)(F)C(F)(F)C(F)(F)F,368.0
+COc1ccc(C=O)cc1OC,554.0
+CCOP(=O)(OCC)SCCN(CC)CC,588.0
+C/C(=C/CCC1(C)C2CC3C(C2)C31C)CO,574.5
+Brc1cc(Br)c(Br)c(Br)c1,602.0
+Cc1ccc(C)c(N=C=O)c1,483.0
+O=Cc1ccc(F)cc1C(F)(F)F,387.0
+CC(C)=CC=C(C)C,406.0
+C/C=C/[C@@H](C)CC,360.6
+CCc1ccccn1,422.0
+CCOCCC#N,444.0
+CSCCSC,456.0
+CCCCC(C)=O,400.0
+CCCCC(C)(C)CO,445.5
+CC(CCN(C)C)N(C)C,438.0
+CC1CCCCCC1=O,458.0
+CN(C(=O)OC(C)(C)C)C1CCNC1,369.0
+CCCCC(C)CO,437.15
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,381.0
+C=COC(C)(C)C,351.0
+CCC(C)(Cl)Cl,377.0
+Nc1ccc(-c2ccccc2N)cc1,636.0
+CCc1ccc(CC)cc1,457.0
+Fc1cc(F)c(Br)cc1F,416.5
+Cc1ccc(OC(=S)Cl)cc1,518.0
+COCC1CCCO1,413.0
+CCC1C2C=C(C)CCC21,440.5
+Cc1c(F)cccc1Cl,428.0
+FC(F)C(F)C(F)(F)F,279.5
+[C-]#[N+]C(C)(C)C,364.0
+COCCl,332.5
+CCCCCCCCCC(=O)OC,497.0
+Cc1ccccc1C,415.0
+CC(C)C(=O)OC1CCCCC1,477.0
+CCCCCCc1ccc2ccccc2c1,597.0
+CCN(CC)CCCN,442.5
+O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,441.0
+CCCC(=O)OC1CCCCC1,486.0
+CC(C)(C)P(Cl)Cl,419.0
+O=[N+]([O-])c1cccc(C(F)(F)F)c1,475.8
+Cc1ccccc1C=O,472.5
+CCOC(=S)C(=S)OCC,508.0
+CCCCC(C)CCC,415.4
+COS(=O)(=O)F,366.0
+O=C(O)C1CCCCO1,364.5
+CC(=O)Oc1cccc(O)c1,556.0
+CNCCc1ccccc1,476.0
+O=C1CC(C(=O)O)CC(=O)C1=C(O)C1CC1,493.0
+COc1ccc(C)cc1N,508.0
+O=C1c2ccccc2-c2ccccc21,615.0
+CCCCCCc1ccc(N)cc1,555.0
+CCCN(C(C)=O)c1ccccc1,541.0
+COc1cccc(C(F)(F)F)c1,433.0
+CCCCCCCCCCCC(C)=O,536.0
+CCCCC(C)C,363.0
+CCCCOC(=O)CCCC,458.8
+FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,432.0
+CC(=O)OCCOCCOCCOC(C)=O,559.0
+NC(CO)CO,388.5
+CCCCCCC(C)Cl,445.0
+O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,398.8
+ClP(Cl)c1ccccc1,498.0
+COC(=O)SCl,406.5
+CCOC(=O)c1ccccn1,513.5
+FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F,330.6
+CCOCCOC(C)(C)C,421.0
+CC(=O)OC1CCCCC1,446.5
+CCC(=O)C(=O)CC,403.0
+FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F,375.0
+CC1=C(O)C(=O)OC1C,457.0
+CCCC(=O)C(=O)O,452.0
+Cc1ccc(O)cc1,475.0
+CCCCCCC(C)O,448.0
+CCCCSCCCC,461.5
+O=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-],578.0
+CC/C=C/CO,411.0
+CCCCCCCCC#N,497.0
+COc1ccccc1NC(C)=O,577.0
+O=C(Cl)c1cccc([N+](=O)[O-])c1,549.5
+FC(F)(F)c1ccc(-n2ccnc2)cc1,363.0
+CCC(C(C)C)C(C)C,409.7
+Cn1ccc2ccccc21,510.5
+CCC[C@@H](C)CC,364.0
+N#CCBr,379.0
+Cc1cccc(C(C)C)c1O,498.5
+CC(C)(c1ccccc1)c1ccc(O)cc1,608.0
+C=CC(C)(C)C,314.0
+NC(=O)c1ccccc1[N+](=O)[O-],590.0
+CC1CCCC1=O,412.5
+Cc1cc(Cl)c(O)c(Cl)c1,504.0
+O=C=NS(=O)(=O)Cl,379.0
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,391.0
+CCCC[C@H](C)[C@H](C)O,439.1
+CC1(C)C2CC=C(C=O)C1C2,493.5
+c1ccc(-c2ccccn2)nc1,545.5
+CCC(=O)OCCOC(=O)CC,484.0
+O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],523.0
+CC(C)CN1CCOCC1,454.0
+O=S(=O)(O)O,563.0
+CCCCCCC1CCCC1,476.0
+C=CCCCCCCCCC,465.7
+O=C(Cl)OCCCCl,450.0
+COc1ccc(COC(C)=O)cc1,508.0
+CCCC(C)Br,389.5
+COC(=O)C(Br)Cc1ccc(OC(F)(F)F)cc1,375.0
+c1ccc2nc3ccccc3nc2c1,633.0
+CC(C)(C)NCc1ccccc1,492.0
+CCCCC(=O)OCc1ccco1,501.0
+CCOC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1,382.0
+O=c1ccocc1,485.5
+CC(=O)Nc1ccccc1,577.0
+CCOC(=O)NC,443.0
+CCC/C(C)=C(\CC)C(C)=O,463.0
+c1ccc2nocc2c1,488.0
+CCc1ncc(C)cc1C,471.0
+CNCCN(C)C,390.0
+O=C(OCCCl)OCCCl,514.0
+C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C,396.0
+COC(=O)c1cc(F)c(Cl)nc1Cl,358.0
+CCN(CC)CCNC,431.5
+S=C=Nc1cccc(Cl)c1,522.5
+COP(C)(=O)OC,454.0
+CC(C)/C=C\C(C)C,375.15
+O=CC(Br)(Br)Br,446.5
+CSSC,382.0
+CC[C@H](C)[C@H](C)[C@H](C)O,438.5
+O=C(Cl)Cc1cccc2ccccc12,409.0
+CCCNC,335.0
+CCC(C)CN,368.5
+CC(C)[N+](=O)[O-],393.5
+CCOC(C)(C)C,344.0
+CN(C(=O)Cl)c1ccccc1,553.0
+Cc1cc(C(C)(C)C)cc(C)c1O,521.0
+CC(=O)OC/C=C(/C)CCC=C(C)C,513.0
+C=C(C)C(=O)O,436.0
+CCOC(=O)C(Cl)C(C)=O,473.0
+CC(C)(C)OC=O,355.5
+O=P(Cl)(Cl)Oc1ccccc1,515.0
+c1ccc(C2CO2)cc1,467.0
+CCC=O,321.0
+CCOC[C@H](O)CO,495.0
+CC(Cc1ccccc1)c1ccccc1,553.5
+CC(C)c1cc(C(C)C)cc(C(C)C)c1,507.0
+C#CCO,387.5
+Cc1ccc2ccc(C)cc2c1,536.0
+C1CSCCS1,472.5
+C=CC(=O)OCCOCC,447.0
+FC(F)C(F)(F)[C@@H](F)Cl,301.1
+CCCCCC(=O)CC,440.5
+CCC(C)OC(=O)CCC(=O)OC(C)CC,529.0
+CCC(C)CC,337.0
+CC(C)CCOC(=O)c1ccccc1,534.0
+COCC(C)C,331.6
+CC(C)OC(=O)C(C)Cl,424.5
+CC[C@H]1CC[C@H](C)C1,394.0
+Cc1ccccc1-c1ccccc1C,529.0
+CNCCCN,413.0
+O=COC/C=C/c1ccccc1,525.0
+c1cncc(C2CCCCN2)c1,543.0
+CC1=CC2CC1C1C(C)=CCC21,473.0
+O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,723.0
+COC(=O)c1ccccc1OC,520.0
+O=[N+]([O-])c1cc(Cl)ccc1Cl,540.0
+CCCC#CCCCCCC,471.5
+CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,483.0
+CCCCOC(=O)CCC(C)=O,380.0
+O=C1C=CCCC1,441.0
+C=CCCCCCCCCC(=O)O,548.0
+CCOP(=O)(Sc1ccccc1)Sc1ccccc1,427.0
+CCC(C)O[N+](=O)[O-],397.0
+O=C(O)CCCCCCCC(=O)O,510.0
+C=COCCCl,382.0
+CCCCCC(=O)OCCC(C)C,498.5
+Nc1ncccn1,431.0
+CCC/C=C/c1ccccc1,490.0
+CCCc1ccncc1,458.0
+O=S(=O)(Cl)c1c(F)cccc1F,369.0
+C1=CC=CCC=C1,390.0
+CCCCOC(=O)CCC(=O)OCCCC,547.5
+CCOC(=O)C=CCP(=O)(OCC)OCC,407.0
+Clc1ccc(Br)cc1Cl,510.0
+CC(C)(C)C(=O)Cl,378.0
+CCOP(=O)(SC(C)CC)SC(C)CC,388.0
+CCCC,284.9
+CCCC(C)C(C)(C)C,406.6
+CC(=O)CC(C)C(C)=O,469.0
+C=CCN,326.0
+CC(C)CCCCCCO,479.0
+CCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F,411.0
+Nc1ccccc1N,530.0
+O=C(C=Cc1ccccc1)c1ccccc1,619.5
+CCCCCCCC=C(C)C,465.2
+O=C(O)[C@H]1CC=CCC1,507.5
+O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,670.0
+OC1C=CC=C(F)C1O,350.0
+C=Cc1ccc(N)cc1,522.0
+Cc1csc(CC#N)n1,355.5
+N#Cc1cc(C(F)(F)F)ccc1Cl,484.0
+OCCSc1ccccn1,380.5
+O=Cc1ccc(Cl)cc1,487.0
+CCCCC(C)CC,391.0
+CN(C)C=S,498.0
+CC(C)C(C)N,358.5
+Nc1ccccc1F,455.5
+CC(C)CC1CCCC1,421.0
+CC1=CC(=O)CCC1(C)C,490.0
+c1ccc(CN2CCCNCC2)cc1,367.5
+C=C/C=C\Cl,341.0
+OC1CCCC1,412.5
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,432.0
+CCCCC(C)(CC)CC,436.8
+O=C(c1ccc(Br)cc1)c1ccc(Br)cc1,668.0
+C/C=C(/C)C(=O)OC,412.0
+CC(C)Sc1ccccc1,481.0
+ClCCCl,356.0
+Cc1ccc(Cl)cc1,435.0
+C#CC(C)=O,358.0
+FC(F)Oc1ccccc1,372.0
+C=C(C)CCC(C)=O,423.0
+CC1=CC[C@@H](C(C)(C)O)CC1,490.5
+COc1c(Br)cc(Br)cc1Br,571.0
+O=C=NCc1ccccc1Cl,511.0
+CCOC(=O)c1ccccc1,485.0
+CC(C)CCCCCO,461.0
+C1CCC2CC2C1,389.5
+CC(C)CC(=O)OC(=O)CC(C)C,488.0
+C=Cc1ccc(F)cc1,419.5
+Cc1ccc2cccc(C)c2n1,528.3
+c1ccc2nccnc2c1,494.5
+C#CCCC#C,359.0
+CCOP(=O)(Cc1cccc2ccccc12)OCC,476.5
+Cc1cccc(N)c1C,494.5
+C/C=C/CC(C)C,361.1
+OC1C=CCCC1,437.0
+COc1cc(C(C)=O)ccc1O,570.5
+COC(=O)CC(C)C(=O)OC,469.0
+FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F,373.5
+CCC[N+](=O)[O-],405.0
+N#CCc1coc2ccccc12,393.0
+C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,375.0
+O=C(CBr)c1ccc(Br)cc1,414.5
+OCc1cccc(CN2CCOCC2)c1,438.0
+C1=NN(c2ccccc2)CC1,546.0
+CC(C)C/C=N/O,434.3
+C=CCC,266.8
+OC(c1ccccc1)(c1ccccc1)c1ccccc1,633.0
+C=CCCCC#N,435.5
+CCCC(CCC)C(C)C,431.9
+CC(C)C(O)c1ccccc1,496.0
+CCC(C)COC(C)=O,413.0
+C[C@@H]1CC1(C)C,327.0
+O=[N+]([O-])c1ccccc1Br,531.0
+Fc1c(F)c(F)c(CBr)c(F)c1F,447.5
+COC(=O)C(C)=O,408.5
+CC12CCC(CC1)C2(C)C,434.0
+CC(=O)Oc1ccccc1,469.0
+NCCCO,460.5
+O=C=NCc1ccc(F)cc1,320.0
+CC(=O)CC(=O)c1ccccc1,534.5
+C/C=C/c1ccccc1O,493.0
+CC(C)CC(C)(C)O,406.1
+CCCC(C)S,385.9
+c1ccc2c(c1)OCCO2,521.0
+CC1CCCNC1=O,522.5
+CCCCCCCC(C)C,440.1
+COC(C)CC(OC)OC,430.0
+COc1cccc(CC(=O)c2cccc(F)c2)c1,401.0
+C1=CCCCC=C1,393.5
+NC(=O)C(F)(F)F,435.5
+CC(C)(C)c1cccc(C(C)(C)C)c1O,526.0
+CC(C)C(C)(O)C(C)C,429.5
+Cc1cccc(F)n1,413.5
+CCCc1cccs1,432.5
+C1CCC(OC2CCCCC2)CC1,515.5
+CCc1cccc(N)c1,485.0
+CCC(C)ON=O,341.5
+BrCOCBr,427.5
+Cc1csc(N)n1,504.5
+CC(C)CC(C)(C)C,371.5
+Cc1ccc2ccc(C)nc2c1,537.5
+N#CCc1ccc(N)cc1,585.0
+CC(=O)OCC(F)(F)F,351.0
+CCCOC(=O)Cl,388.2
+NCc1cccc(N2CCCCC2)n1,365.0
+CC1=CC(=O)CC(C)C1,484.5
+CCCCOC1CCCO1,395.5
+C[C@@H]1C=CC(=O)O1,482.0
+CCC(CC)[C@@H](C)CC,413.0
+C=CCC=CC,338.0
+CC(C)C(Cl)Cl,379.5
+CCCC(=O)C(C)=O,401.0
+Cc1cccc(C)c1Br,476.5
+CC(CO)OCC(C)OC(C)CO,544.0
+N#Cc1ccccc1Br,525.0
+FC(F)(F)C(F)(F)C(F)(F)CC1CO1,384.5
+ClP(N1CCOCC1)N1CCOCC1,363.0
+Brc1ccccc1-c1ccccc1,570.5
+c1ccc2c(c1)ccc1[nH]c3ccccc3c12,721.0
+Cc1cccc(C)c1Cl,455.5
+O=Cc1cccc([N+](=O)[O-])c1,560.5
+CC(C)CC=O,363.0
+OCCCC(F)(F)F,398.0
+F[C@@H](OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,314.0
+CC(=O)Cc1ccccc1,489.0
+CCCC/C=C/C(=O)O,499.5
+CC(C)(C)C1CCCCC1O,482.0
+Cc1cccc(C(C)(C)C)c1O,503.0
+c1c2c(cc3c1CCCC3)CCCC2,567.0
+C#CCC(C)C,334.5
+CSCCN,421.0
+C=C(C)Br,321.0
+c1cc2c3c(c1)CC[C@@H]3CCC2,522.0
+CC(C)CCN,369.0
+ClC(Br)Br,390.5
+CCc1cccc(C)c1N,504.0
+CCCCOS(=O)OCCCC,503.0
+CCC(C)N=O,425.5
+C/C=C(\C)C(C)C,362.0
+N#CCCC#N,539.0
+Brc1cccc(C2OCCO2)c1,405.5
+CC[C@H]1CCc2ccccc21,485.0
+ClCCCCCCCl,481.0
+CC1SC(C)SC(C)S1,519.5
+C(=C/c1ccccc1)\c1ccccc1,580.0
+COC(=O)c1cccnc1,482.0
+COCC(C)OCC(C)OC(C)=O,473.0
+Fc1cccc(-n2ccnc2)c1,353.0
+COC(C(F)(F)F)C(F)(F)F,323.0
+N#CC#CC#N,349.5
+C=CC(C)CCCCC,411.39
+ClCC(Br)CBr,469.0
+CCC(CC)C(C)(C)O,429.15
+BrCc1ccc(CBr)cc1,518.0
+CCOC(=O)C(F)Cl,402.0
+CC/C=C(\C)C=C(C)C,411.0
+CCC/C=C/C(=O)O,489.5
+CCSc1ccc(C)cc1,493.0
+Cc1cccc2c1CCC2,478.3
+CCC1CCC(C)(C)c2ccc(C(=O)Cl)cc21,380.5
+C=CCCCCCCCCO,509.0
+OCc1ccc(Cl)c(Cl)c1,422.5
+O=[N+]([O-])c1ccc(CCl)cc1,385.0
+CCCl,285.3
+CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F,382.0
+Nc1cccnc1Cl,405.0
+Cc1ccc2cccc(C)c2c1,536.0
+C=CC=C,268.6
+FC(Cl)C(F)(Cl)Cl,345.5
+Cc1ccccc1CC#N,520.0
+COc1cccc(C(C)=O)c1,513.0
+ClCC(Cl)=C(Cl)Cl,440.0
+O=C(O)C(F)(F)C(F)(F)C(F)(F)F,394.4
+CCCCCC(=O)OCCC,460.0
+CC(=O)C1CCCCC1=O,498.0
+C=CCP(=O)(OCC)OCC,370.0
+CCCCCC(=O)OC(=O)CCCCC,520.0
+CC(C)c1ccccc1Cl,464.1
+O=Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1,403.0
+c1cncc([C@@H]2CCCCN2)c1,549.0
+C/C(=C\C(=O)c1ccccc1)c1ccccc1,615.5
+CC(C)CC(=O)CC(C)C,442.4
+CCCOC(=O)[C@H](C)O,443.0
+CCOC(=O)Cc1ccc(O)cc1,414.5
+CC(=O)CCC(=O)OCC(C)C,501.0
+CC(Cl)CBr,391.0
+CC(C)(C)C=O,348.0
+c1ccccc1,352.1
+CN1C2CC3CC1C(O3)C2O,521.0
+COc1ccccc1CN,505.0
+CC(C)C(c1ccccc1)C(C)C,493.7
+O=C=C=C=O,279.8
+CCCC(C)(O)CCC,434.0
+CCOC(=O)[C@@H]1CC=CCC1,467.5
+C/C=C/CCl,346.0
+CCCc1ccccn1,440.0
+CCOC(=O)CC(=O)C(F)F,435.0
+CC/C=C(/C)CC,368.55
+OCCOCCOCCOCc1ccccc1,405.5
+NNCCO,492.0
+CC12CCC(C1)C(C)(C)C2=O,466.0
+C1CC2CC12,318.5
+CCOC(=O)C1CCN(Cc2ccccc2)CC1,395.0
+Cn1c(=O)n(C)c(=O)n(C)c1=O,547.0
+O=C(O)C(Br)(Br)Br,518.0
+CC1CCC(C)CC1,399.0
+C1CCN(CCN2CCCCC2)CC1,538.0
+O=C(O)/C(F)=C/c1ccccc1,563.0
+CC=CC(C)O,433.5
+COC(=O)c1ccc(C)cc1O,516.0
+COc1ccc(F)c(C)c1,447.5
+OCc1ccco1,443.0
+O=CC=O,323.4
+CCOc1ccc(C=O)cc1OCC,552.0
+Oc1cccc2ccccc12,552.0
+O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,364.0
+CC(C)C(=O)C(=O)O,443.5
+FC(F)C(F)(F)Cl,263.0
+Cc1ccc(N)cc1N,557.0
+BrCCCCCBr,497.0
+CCC(=O)c1ccc(F)cc1F,324.5
+CC=COCC,344.5
+CCCCCCCCOC(C)=O,484.0
+COc1ccc(C(OC)OC)cc1,508.0
+CCC[C@H](CC)C(C)C,411.0
+COC(=O)c1cnc(Cl)nc1C(F)(F)F,350.0
+Cc1ccc(C=O)c(O)c1,496.0
+c1ccc2c(c1)Cc1ccccc1C2,578.0
+OCCCCCCCO,532.0
+CNc1cccc(Cl)c1,340.0
+O=[N+]([O-])c1ccc(Cl)cc1Cl,531.0
+CC(CCl)CCl,409.4
+CCc1ccccc1CC,457.0
+NCCCCCCN,477.5
+Cc1ccc(F)nc1,427.0
+FC(Cl)C(F)(F)Cl,302.5
+O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,328.0
+CC(Cl)=C(Cl)Cl,391.0
+CCS(=O)(=O)CC,521.0
+FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F,308.5
+CCOC(=O)C(C)(C)CCl,312.0
+S=C=NC(c1ccccc1)c1ccccc1,409.0
+Nc1cccc(Br)c1,524.0
+CC1OC(C)OC(C)OC(C)O1,464.0
+Cc1cccc2[nH]nnc12,433.0
+ClC[C@H]1CO1,389.0
+N#Cc1ccncc1,469.0
+Nc1ccccc1OC(F)F,478.0
+C=C(C)C(=O)OCC(F)(F)C(F)F,397.0
+Cc1cccc(CC#N)c1,513.5
+NCCN1CCCCC1,459.0
+O=C(O)CCC(=O)O,508.0
+CC(=O)c1ccc(-c2ccccc2)cc1,599.0
+C=C(Cl)c1ccccc1,472.0
+CCCCNc1ccccc1,514.0
+CC(C)(C)C(=O)c1ccccc1,493.0
+CCOCCOC(C)=O,429.0
+[C-]#[N+]CC(=O)OCC,468.0
+C[C@H]1OCC[C@@H](C)O1,389.5
+CCCCC(C)(O)CC,436.0
+FCCCCl,353.0
+Fc1c(F)c(F)c(Br)c(Br)c1F,471.0
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F,375.6
+COC1CC1,317.7
+CCC(=O)OCCc1ccccc1,511.0
+CC(=O)OC/C=C(\C)CCC=C(C)C,508.0
+COc1ccccc1N,498.0
+CC(C)NNC(C)C,398.0
+C#CC(C)(C)O,377.0
+CC1(C)CCC(C)(C)C1,391.0
+FC(F)(F)c1cccc(-n2ccnc2)c1,343.0
+CC1CCOS(=O)O1,458.0
+CN1CCCC1=O,475.0
+CCC/C=C(/C=O)CC,468.0
+c1ccc2nsnc2c1,479.0
+CN(C)C(=N)N(C)C,434.0
+O=C1CCCC1C1CCCC1,505.5
+OC/C=C\CO,508.0
+Cc1c(Cl)cccc1Cl,472.5
+O=Cc1ccc([N+](=O)[O-])o1,501.0
+CCC1SC(C)(C)SC(C)(C)S1,325.0
+C#CCCCCCl,404.0
+C=CCC(C(C)=O)C(C)=O,472.0
+CCC(O)CCC(F)(F)F,413.6
+C=C(C)CC(C)CC,385.25
+CCN(CC)C(=O)CC(C)C,484.0
+CCOC(=O)C(C)C(C)=O,460.0
+C1CCC2OC2C1,402.5
+Cc1cc(C)c(N(C)C)c(C)c1,487.0
+NCc1cccc(-n2cncn2)c1,414.0
+C=CC(OCC)OCC,395.5
+F/C(Cl)=C(/F)Cl,294.1
+CCN(N)CC,372.0
+Brc1ccccc1-n1cccc1,383.0
+CN1CN(C)CN(C)C1,435.8
+CCCCCC[C@H](O)CCCCC,498.0
+O=C(Cl)c1cccs1,479.5
+O=C(c1ccccc1)C(F)(F)F,436.0
+CCCCC(CC)COC(=O)Cl,480.0
+OCc1cc2ccccc2o1,367.0
+COC(=O)CC(=O)CCl,485.5
+CC/C(C)=C\C(C)C,382.15
+Oc1cc(Cl)cc(Br)c1,529.0
+Brc1ccc(Sc2ccc(Br)cc2)cc1,541.0
+CCC(CC(C)C)C(C)C,427.1
+O=[N+]([O-])c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1,370.0
+Clc1ccc2cc(Cl)ccc2c1,558.0
+O=C(O)c1cc(F)c(F)cc1Cl,531.0
+CCOC(F)(F)C(F)C(F)(F)F,344.0
+Cc1ccc(CN)cc1,468.0
+O=C(Cl)C1CCCCC1,457.0
+CCC(C)OC(=O)Cl,399.0
+O=C(c1ccc(Cl)cc1)C(F)(F)C(F)(F)F,459.0
+COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C,553.0
+FC(F)=C(F)Cl,245.2
+CC(C)(C)O,356.0
+c1cncc(C2CCCN2)c1,543.0
+CCCCCCCN,427.5
+CCCCS(=O)(=O)CCCC,564.0
+ClC(Cl)C(Cl)(Cl)C(Cl)Cl,491.5
+Cc1nc(C)c(C)nc1C,463.0
+Oc1ccc2c(c1)CCCC2,548.5
+C1CC2OC2C1OC1CCC2OC12,476.0
+c1ccc2c(c1)Cc1c-2ccc2ccccc12,678.0
+CC1(C)[C@H]2CC[C@]1(C)C(=O)OC2=O,543.0
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,271.1
+CCCC(C=O)CCC,433.0
+CCC(=O)N(CC)CC,464.0
+OCCCCC(O)CO,451.0
+N#CC(C#N)=C(C#N)C#N,496.0
+ClCC(Cl)Cl,385.5
+O=C(Nc1ccccc1)Nc1ccccc1,535.0
+CCCCCCCCOC(=O)CC,501.0
+CCOC(C)(C)OCC,387.0
+O=C1CCCCCC1,452.0
+COC(N)=O,449.5
+CC(C)Cc1nccs1,453.0
+ClC(c1ccccc1)c1ccccc1,543.0
+CCCCC/C=C\CCCCCC,505.45
+CC(C)OCCO,416.0
+O=C(O)c1cc2ccccc2o1,585.5
+O=C(Cl)c1cnc(Cl)nc1C(F)(F)F,327.0
+FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,357.5
+CC(C)(C)C1=NCCC1,383.0
+CC1CCC(=O)O1,480.5
+CCOP(Cl)N1CCOCC1,325.5
+CO[C@@H]1C=C[C@H](OC)O1,434.0
+CC(O)c1ccccc1,477.0
+C=CC(=O)O,414.0
+CC1(C)CC(C)(c2ccccc2)c2ccccc21,581.5
+O=CNc1ccccc1,544.0
+CSC(SC)SC,499.0
+Nc1nccs1,390.0
+CC(C)CCCC(C)O,447.0
+Cc1cccc(Cl)c1C=O,347.0
+N#Cc1cc(Cl)ccc1N,406.5
+Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1,679.0
+Clc1cc2c(Cl)c(Cl)c(Cl)cc2c(Cl)c1Cl,643.0
+CCCCCCC(=O)CCCCCC,534.0
+C=C(CC(=O)OCC)C(=O)OCC,501.0
+O=C=Nc1cccc(Br)c1,493.0
+CCOc1ccc(OCC)cc1,519.0
+O=[N+]([O-])c1ccccc1O,488.0
+O=C1CCC1,372.0
+N#CCCCl,448.5
+CC(=O)c1ccc(C#N)s1,369.0
+CCC(=O)c1ccc(OC)cc1,547.0
+Oc1ccc(O)c(Cl)c1,536.0
+CCCCOC(=O)C(O)C(O)C(=O)OCCCC,433.0
+Cc1cccc2nccnc12,518.0
+CCCCCCCCCCOC(C)=O,517.0
+CC(C)CC(N)CO,482.0
+C[C@H](N)Cc1ccccc1,476.0
+CC1C[C@@H](C)N[C@H](C)C1,418.0
+COc1ccco1,383.5
+ClCc1ccccc1CCl,513.0
+COc1ccc([N+](=O)[O-])cc1,533.0
+Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F,479.0
+Cl/C=C(Cl)\C(Cl)=C/Cl,461.0
+C=CC(C)(O)CCC=C(C)C,470.0
+CC/C=C/CC,340.0
+Cc1ccc(C)c(Br)c1,472.0
+Fc1ccncc1,382.0
+CCN(CC)c1ccc(N)cc1,541.0
+C1=CCCCCC1,387.6
+CC(=O)C1CCN(C(C)=O)CC1,405.0
+CCCCN(CCO)CCCC,502.0
+CCOC(=O)C(=O)Nc1ccccc1,553.0
+CCCCCCOC(=O)c1ccccc1,545.0
+CCOC(CCl)OCC,430.0
+C=C(C)C1CCC(C)C(OC(C)=O)C1,506.0
+C=C1CCCC1,348.5
+CC(C)CC(N)=O,499.0
+C1CO1,283.6
+CCCC=CCOC(C)=O,438.5
+CCc1cccc2ccccc12,531.6
+CC(C)=C1OC(=O)C1(C)C,443.0
+COC(=O)C(F)(F)F,316.2
+O=C(O)c1ccc2c(c1)C(=O)OC2=O,663.0
+c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,797.0
+CC(N)c1ccco1,421.5
+CCCCc1ccccn1,465.0
+C=C/C=C\C#N,409.5
+CCCCOC(=O)c1ccccc1,523.0
+OCC(F)(F)C(F)F,382.5
+c1ccc(Cc2cccc3ccccc23)cc1,623.0
+C#C/C(C)=C\C,339.5
+CC1(C)OC2OC(CO)C3OC(C)(C)OC3C2O1,390.0
+C#C[C@@H](C)O,379.5
+CC(Cl)CO,403.0
+Fc1ccccc1-c1ccccc1,521.0
+CC(N)CN,392.5
+C=C[C@@H]1CC[C@H]1C=C,385.5
+Clc1ccc(Oc2ccccc2)cc1,557.0
+CC(C)(C)OOC(C)(C)C,382.5
+CC1=CCCCC1,383.5
+Cc1cn(C)c2ccccc12,531.5
+CC(c1ccccc1)N1CCNCC1,365.5
+N#CCCCCC#N,568.0
+O=C(OC(=O)C(Cl)Cl)C(Cl)Cl,488.0
+O=Cc1ccccc1O,470.0
+O[C@@H]1CCc2ccccc21,493.0
+O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,665.0
+CC1C(=O)CCc2ccccc21,534.0
+CCC(C)C(C)C(C)C,412.1
+FC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,412.0
+COc1cccc(O)c1,517.0
+O=C(O)/C=C/c1ccccc1,573.0
+CC(=O)CCC(=O)O,518.5
+CCCCCC(C)(C)O,429.0
+CC1(C)OCCO1,365.5
+Fc1nc(F)c(Cl)c(F)n1,388.0
+C=CC(C)(CCC=C(C)C)OC(C)=O,493.0
+C/C=C/C=C/C(=O)OCC,468.5
+CN(N)c1ncc(C(F)(F)F)cc1Cl,345.0
+C[C@@H](O)C1CCCCC1,462.0
+CC(=O)c1c(Cl)ccc(F)c1Cl,525.5
+C/C=C\Cl,305.8
+CC(=O)C1CCC1,407.5
+CC1CCC(C(C)C)CC1,443.7
+CC[C@H](C)C(C)(C)C,383.0
+Cc1c(N)cccc1[N+](=O)[O-],578.0
+CC(C)C(O)C(C)C,412.5
+CCCCCBr,403.0
+CC(Cl)(Cl)C(Cl)Cl,426.0
+ClC[C@H](Cl)c1ccccc1,506.5
+O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,671.5
+CCCSSCCC,468.5
+CC(=CCO)CCC1OC(C)(C)OC1(C)C,388.0
+CCc1ccc(C)cc1C,461.4
+C#COCC,323.0
+O=C1OC(=O)c2cc(Cl)c(Cl)cc21,586.0
+C#C/C=C/C,317.6
+CC(C)=CCC[C@@H](C)CC=O,480.0
+C[C@H]1C=CCC1,337.9
+CC(CC=O)CCCC(C)(C)O,514.0
+CC(O)C(C)C(C)O,484.5
+CCOc1ccc2ccccc2c1,555.0
+C[C@@H]1CCO1,332.0
+FCCCCCCl,416.2
+COc1cc(OC)c(N)c(OC)c1,399.0
+C=C(CCl)CCl,412.0
+CCCc1c(C(=O)OCC)cnn1-c1ccccc1,410.0
+Cc1ccc(Nc2ccc(C)cc2)cc1,603.5
+c1ccc2c(c1)ccc1c3ccccc3ccc21,721.0
+Cc1ccccc1S,467.0
+Cc1cc(C)n(C)n1,442.0
+Brc1cccc(OCCN2CCOCC2)c1,415.0
+CC(O)(C(F)(F)F)C(F)(F)F,334.0
+Oc1c(Cl)cccc1Cl,492.0
+C(OCC1CO1)C1CO1,533.0
+O=Cc1cccs1,471.0
+CC(C)C[N+](=O)[O-],413.5
+O=C(O)c1cccc(Br)c1,553.0
+CCC(CO)(CO)CO,433.0
+O=C(Cl)C(=O)Cl,336.5
+CC(C)N(CCO)C(C)C,463.0
+CCOC(=O)C(C)C(=O)OCC,471.5
+COCCOCCOC,435.0
+CC(C)CCOC(=O)C(=O)OCCC(C)C,540.5
+c1ccc2ocnc2c1,455.0
+CCOc1nc(C(Cl)(Cl)Cl)ns1,461.0
+Nc1c(Cl)cc(Cl)cc1Br,546.0
+CC1=CC(=O)C2(C(C)C)CC12,493.0
+C=C(C=O)CC,365.5
+c1ccc(CNc2ccccn2)cc1,396.5
+C=Cc1ccccc1Br,482.2
+CC(C)(N)CN1CCCCC1,341.5
+CC=CC(=O)OC,392.0
+Sc1ccccc1,441.0
+CC=Cc1ccc2c(c1)OCO2,526.0
+CCN1C(=O)CCC1=O,509.0
+C=COC(=O)CC,364.2
+C1CSCS1,448.0
+C=C(C)CCC=C(C)C,416.0
+CCCCCCCCCCC#N,526.0
+C/C=C/C(=O)OC,394.0
+O=C(CC(=O)C(F)(F)F)c1ccco1,476.0
+COCC#N,392.0
+CC(C)c1ccc(O)c(O)c1,544.0
+CC(=O)OC(C)C#N,445.5
+CCC(O)c1ccccc1,492.0
+CCCCCCC(C)CCC,460.0
+Cc1cncnc1,426.0
+Clc1ccsc1Cl,442.5
+CC(C)(O)CCCC1=CCC(C=O)CC1,580.1
+CSC#N,404.0
+COC(=O)CC(C)=O,442.5
+FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,330.0
+COc1ccc(N)c(C)c1,521.5
+O=C(Cl)CCCCl,446.5
+O=C1NC2C=CC1C2,377.0
+CC(C)CN(CCO)CC(C)C,487.0
+O=C(O)Cc1cccc(F)c1,424.0
+C=CCCCCC=C,390.5
+C/C=C/CCCCC,397.0
+O=C(O)C1CCCCC1,505.5
+CCC(C)=O,353.0
+O=[N+]([O-])CCl,395.5
+CC(=O)c1cccc([N+](=O)[O-])c1,475.0
+CCCOC(=O)C(=O)OCCC,484.0
+C[C@@H]1CCOC1,359.5
+C/C=C/C(C)C(=O)O,472.0
+FC1(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C3(F)C(F)(F)C(F)(F)C(F)(C1(F)F)C23F,445.0
+CC(O)C(C)(C)C,393.0
+CCCCCN1CCCCC1,471.2
+C/C=C\CO,396.0
+FC(F)(Cl)C(F)(Cl)C(F)(F)Cl,346.7
+O=C=NCCCl,408.0
+O=C(C(Br)Br)C(F)(F)F,385.0
+O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,368.5
+C1CCCCCCCCC1,475.0
+COC(F)=C(C(F)(F)F)C(F)(F)F,374.0
+CCCCOC(=O)CC#N,503.9
+C1=Cc2ccccc2C1,454.0
+CCCCCCOC(C)=O,442.0
+FC(F)(F)SSC(F)(F)F,307.6
+CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,537.0
+O=C(c1ccccc1)c1ccc(Br)cc1,623.0
+N#CC(F)C(F)(F)F,314.0
+CC(C)C1CCC(C)C(O)C1,490.5
+Brc1ccsc1Br,403.0
+C=C(C)CCC(C)C,384.6
+c1ccc2c(c1)NCCN2,562.0
+CCCCCCCCON=O,447.5
+ClC=CCl,333.0
+CC/C=C/C(C)CC,385.15
+CC[C@H]1CCCC[C@@H]1C,424.7
+O=[N+]([O-])c1cccc(Cl)c1,509.0
+C=CC(=C)F,285.0
+CSC,311.0
+CC#CCCCCC,410.6
+Oc1cc(Cl)cc(Cl)c1,506.0
+ClC(Cl)Br,360.0
+C=CCC=C,299.0
+C#CC(O)CC,397.0
+CCCCSCC,417.3
+CC1=CCC2C(C1)C2(C)C,441.0
+CCCCCN=C=O,409.5
+C=CCc1c(F)c(F)c(F)c(F)c1F,421.5
+CC(C)CO,381.0
+N#CCc1c[nH]c2ccccc12,431.0
+C/C=C(/C)C(C)C,362.3
+Sc1ccc(Br)cc1,503.5
+Cc1cc(O)c(C(C)(C)C)cc1C,531.5
+CCC1OC(=O)C(O)=C1C,376.0
+c1ccc2ccccc2c1,491.0
+c1ccc2[nH]cnc2c1,633.0
+C=CCNC(=O)CCl,345.5
+N#CC=CC(F)(F)F,357.5
+Cc1cc(C)c(C)c(O)c1C,520.0
+ClSC(Cl)(Cl)Cl,420.0
+OCC#CCO,511.0
+CC(C)COC(=O)c1ccccc1,514.0
+N#Cc1cc(Br)c(O)c(Br)c1,591.7
+CC(=O)C(c1ccccc1)c1ccccc1,580.0
+OC(O)C(Cl)(Cl)Cl,370.5
+CC1CCCC(C)C1C,417.0
+CC(CC=O)CC(C)(C)C,446.0
+C[C@@H]1C[C@H]1C,301.2
+CC(Cl)C(C)(C)Cl,402.0
+FC1CCCCC1,377.0
+O=C(CCl)C(Cl)(Cl)Cl,456.0
+C=CC(Cl)CCl,396.0
+Cc1cc(S)c(C)o1,449.0
+O=C1C=C(c2ccccc2)CC1,507.2
+O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,626.0
+C#CC(O)CCCCC,455.0
+COc1ccc(C)cc1C,464.0
+NC(c1ccccc1)c1ccccc1,568.0
+CCCCCCNCCCCCC,509.0
+CCOc1ccccc1N1CCNCC1,392.0
+CCC(C)(O)CCC(C)C,446.0
+c1ccc(-c2coc(-c3ccccc3)n2)cc1,612.0
+C=CC(C)(C)O,371.5
+FC(F)(F)c1ccccc1Cl,425.0
+CCOC(=O)C1(C(=O)OCC)CCCC1,483.0
+CC(=O)OC/C=C/c1ccccc1,538.0
+C=C/C=C/C#N,409.5
+O=C(O)c1ccc2ccccc2c1,573.0
+OCCSSCCO,433.5
+CCc1cc(C)ccc1C,459.9
+C#CCOC,336.0
+CC(C)CCCCCCCO,493.0
+Oc1c(Br)cc(Br)cc1Br,559.0
+NCCOCCO,494.0
+C/C=C(\CC)CCC,394.15
+CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,593.0
+CC(C)CCl,341.5
+CCCc1cccc(O)c1,501.0
+BrCC=CCBr,478.0
+CCCCOCCOCC(C)O,503.0
+CC1CCCCC1C,399.0
+CN(C)CCN,379.2
+CNc1ccc(Cl)c(Cl)c1,350.0
+CCC(C)CC(C)(C)CC,428.7
+O=[N+]([O-])c1cc(Br)ccc1F,513.5
+CCC1CCC(=O)CC1,466.0
+FC(F)(F)C(F)(Br)C(F)(F)Br,346.0
+CCc1ccc2ccccc2n1,518.5
+C=CCc1c(O)cccc1OC,523.5
+C=CCCCCCCCCCC,486.0
+CCN=C=S,404.0
+OCC=Cc1ccccc1,531.0
+NC(=O)c1cccc([N+](=O)[O-])c1,585.5
+C[C@H]1CC[C@@H](C)C1,363.8
+ClC1CCCCC1Cl,466.5
+CC(=O)Oc1ccc(C)cc1,485.5
+CCCCCCCCCCCCCl,533.0
+O=C(OC(Cl)(Cl)Cl)C(Cl)(Cl)Cl,464.5
+CC(=O)c1ccc(C)c(C)c1,516.0
+CCCC(=O)OC[C@H](O)CO,553.0
+CC12CCC(C(=O)OC1=O)C2(C)C,543.0
+ClCBr,341.0
+CCC(C)OC,338.0
+CC1CC1(C)C,327.0
+CCCCCCCCCC(=O)O,542.0
+FC(F)OC(F)F,279.4
+CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC,553.0
+CN(C)CCOc1ccc(C#N)cc1,389.0
+CCCCCCCCCCC(C)O,522.5
+Pc1ccccc1,433.5
+C1CSC1,368.0
+Cc1ccnc(C)c1C,465.5
+BrCC1CC1,377.5
+CCC[C@H](C)c1ccccc1,472.0
+c1csc(N2CCNCC2)n1,369.0
+C[C@@H]1CC[C@@H](C)C1,364.7
+COCC(=O)O,476.0
+C=CCC#N,392.0
+FC(F)(F)Oc1ccccc1N=C=S,488.0
+O=C(O)c1ccccc1CCc1ccccc1,532.0
+Cc1cc(Cl)nc(Cl)n1,492.0
+O=C=NS(=O)(=O)c1ccc(F)cc1,336.0
+CCOC(C)CO,413.5
+c1ccc(N=Nc2ccccc2)cc1,566.0
+c1ccc(-c2cccnc2-c2ccccc2)cc1,670.0
+O=S1(=O)CCCCO1,426.0
+CC(C)(C)C(N)=O,485.0
+FC(F)(F)C(F)(F)C(Cl)Cl,324.1
+C=CC#N,350.3
+CCN(CCO)c1ccccc1,549.0
+ClC(Br)C(Cl)Br,468.0
+O=C(Cl)Cc1ccc2c(c1)OCO2,384.0
+Cc1cc(Cl)nn1C,484.0
+CC(=O)CSc1ccc(C)cc1,370.0
+CCOCCN,381.0
+Cn1cc[nH]c1=S,553.0
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,329.6
+C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F,374.5
+COCCN1CCNCC1,466.5
+O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,569.0
+CCN(CC)CCN1CCNCC1,358.0
+CNCc1cccc(COc2ccccc2)c1,499.0
+OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,643.5
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,371.0
+Oc1nc2ccccc2s1,633.0
+CNCc1cccnc1,341.0
+COC(=O)/C=C(\C)C(=O)OC,476.5
+CCOc1ccccc1N,504.5
+C=Cc1ccc(OC)cc1,477.5
+CCOc1ccccc1CO,538.0
+Cc1cccc(F)c1,388.0
+CC(C)CC[C@H](CO)C(C)C,484.0
+CCNc1cccc(C)c1,494.0
+c1ccc(Nc2ccccn2)nc1,580.5
+NCCCCCO,494.5
+CC(C)CCOCc1ccccc1,510.0
+CCc1ccccc1C,437.5
+Cc1ccc(F)cc1Cl,428.0
+CCCC1CCCCC1=O,470.0
+FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,355.5
+C=CCC(C)C(C)C,382.0
+CC(C)COc1ccccc1,470.5
+O=Cc1ccc(Cl)cc1Cl,506.0
+CC(O)CC#N,487.0
+C=Cc1ccc(CC)cc1,465.3
+C=C[C@H](O)CCl,418.5
+Cc1cc(Cl)nc2ccccc12,569.0
diff --git a/benchmark_csv/ic_50_subset.csv b/benchmark_csv/ic_50_subset.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4da2da5032f3b3c94867003414c8ad0db3951f78
--- /dev/null
+++ b/benchmark_csv/ic_50_subset.csv
@@ -0,0 +1,2001 @@
+,smiles,pIC50
+0,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1,8.669586226650809
+1,[N-]=[N+]=NCc1cc(=O)n(-c2ccccc2)s1,7.236572006437063
+2,CN(C)C1CCC(Nc2ncnc3cc[nH]c23)CC1,8.751012112334932
+3,Cc1[nH]ncc1-c1cc2nc(C3CCCCC3)[nH]c(=O)c2s1,8.657577319177793
+4,CCc1c(OC)nc2nc(-c3noc(C)n3)c(Br)n2c1C,8.0
+5,Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=N)N,7.638272163982407
+6,O=C(N=Nc1c(O)[nH]c2cc(Br)ccc12)c1ccccc1O,8.657577319177793
+7,CCSCc1cc(=O)c(O)co1,8.585026652029182
+8,Nc1ccc2nc(SCc3ccccn3)[nH]c2c1,7.301029995663981
+9,O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1,8.522878745280337
+10,O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1,8.570000775141681
+11,N[C@@H](Cn1ccc(=O)n(CCc2nn[nH]n2)c1=O)C(=O)O,8.16304326294045
+12,COc1cc(F)cc2c1nnc1c2c(-c2cccnc2C)nn1C,6.95116991347165
+13,N#Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N,7.389659288547843
+14,C=CC(=O)/C=C/c1ccccc1Cl,8.301029995663981
+15,Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl,7.651695136951839
+16,CC(C(C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,7.856985199745905
+17,O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1O,7.939302159646388
+18,CC(/C=C/c1ccoc1)N(O)C(N)=O,8.920818753952375
+19,CC1(C)CC12CCOC2=O,8.943095148663527
+20,CCN1Cc2ccc(Br)cc2CCc2ccccc21,8.657577319177793
+21,CCCCCC(=O)Nc1nc[nH]c1C(N)=O,7.8996294548824375
+22,Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccnc(Cl)c2)o1,8.657577319177793
+23,Cc1ccc(CSc2nc3nc(C)cc(NN)n3n2)cc1,8.210419287835574
+24,c1ccc(Oc2ncnc3[nH]ccc23)cc1,8.494850021680094
+25,Cc1ccc(C)c(C(=O)/C=C/c2ccccc2)c1,7.795880017344075
+26,O=c1cc(N2CCOCC2)oc2c(-c3ccc(C(F)(F)F)cc3)csc12,8.3767507096021
+27,Oc1cccc(-c2nnc(-c3cccc(O)c3)nn2)c1,8.292259545726228
+28,O=C(O)c1ccc(Cl)cc1,6.7299993321845495
+29,CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1,8.585026652029182
+30,CC1(C)COC(O)(C(F)(F)F)CC1=O,6.735182176990463
+31,O=c1[nH]cc(Cc2cc(F)cc(F)c2)c(=O)[nH]1,8.119186407719209
+32,COc1ccc2nc(S(=O)Cc3ccccc3N)[nH]c2c1,7.958607314841775
+33,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,6.713768145971447
+34,Cc1cc2[nH]c(=O)sc(=NCc3ccccc3)n2n1,7.7450002209360775
+35,N#C/C(=C\c1ccc(O)c(O)c1)C(=S)NCc1ccccc1,7.7447274948966935
+36,Cn1c(C(=O)Nc2cccnc2)cc2sccc21,7.211124884224583
+37,Cc1cccc2c(N)c3c(nc12)N(C)CC3,8.939302159646388
+38,CC(C)NC(=O)P(=O)(O)O,8.698970004336019
+39,O=S1(=O)C=C(Sc2nnc(C3CCCCC3)o2)c2ccccc21,8.119186407719209
+40,O=C1c2cc(Cl)ccc2SC2c3[nH]c4ccc(O)cc4c3CCN12,8.346787486224656
+41,CC(C)c1[nH]nc2c(NCc3ccco3)ncnc12,8.602059991327963
+42,CN1C(=O)[C@@H](N)N=C(c2ccccc2)c2ccccc21,7.0
+43,COC(=O)c1ccc(-c2ccccc2Cl)o1,6.779891911959945
+44,CC(C)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21,8.8153085691824
+45,O=C1C2=C(NC(=S)NC2c2cccc(F)c2)c2ccccc21,8.958607314841775
+46,Nc1ncnc2c1c(Br)nn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O,8.0
+47,O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1,8.981341102414483
+48,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1,7.749336080536756
+49,Clc1ccccc1COc1cccc2onc(Nc3cccnc3)c12,7.102372908709558
+50,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1,7.702677285794698
+51,N[C@@H](CS)CNc1ccc(Oc2ccccc2)cc1,8.301029995663981
+52,O=C(O)[C@@H]1CCNC[C@@H]1O,7.920818753952375
+53,NC1=NCC2c3ccccc3Cc3ccccc3N12,7.012928243546288
+54,COc1cc(F)cc2c1nnc1c(C)nc(-c3cccnc3C)n12,8.54821356447571
+55,O=C1C=CC(=O)N1c1ccccc1,7.798602875679548
+56,O=c1[nH]nc(-c2ccccc2)o1,8.173925197299173
+57,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1,7.146910470148135
+58,CN(C)C(=O)C1CCCNN1,8.0
+59,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,7.607303046740334
+60,O=C1NC(=S)N/C1=C/c1csc2ccc(-c3ccc4c(c3)COC4=O)cc12,8.643974142806877
+61,O=C(O)CSC(=O)Cc1ccccc1,7.346787486224656
+62,N#CC1=C(N)SC(N)=C(C#N)C1c1c(F)cccc1F,7.81559251458768
+63,O=C(O)c1ccnc(C(=O)O)c1,8.157368505447419
+64,COc1ccc(-c2cccc(C(=O)CC(=O)C(=O)O)c2)cc1,8.866461091629782
+65,O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(O)c1,7.795880017344075
+66,CN1CCC(N2CCCC2=O)C1,7.107905397309519
+67,Oc1ccc(Br)c2nc3ccccc3nc12,7.570247719997592
+68,Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1,8.602059991327963
+69,Cc1cc(/C=C/c2cc(C)c(O)c(C)c2)on1,8.920818753952375
+70,O=C(O)[C@@H]1C[C@H]2C[C@@H](Cn3[nH]nnc3=S)CC[C@H]2CN1,7.777283528852417
+71,COc1ccc2nc(SCC3CC3)[nH]c2c1,7.301029995663981
+72,Cc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12,7.3663295939485565
+73,Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O,7.0
+74,O=C(Nc1cccc(-c2cnc3cc(Cl)ccn23)c1)NC1CC1,8.293282217663242
+75,COc1ccc(-c2n[nH]c3c2C(=O)c2ccncc2-3)cc1,7.462180904926726
+76,O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O,8.148741651280925
+77,O=S(=O)(c1cccc2cnccc12)N1CCNCC1,7.920818753952375
+78,O=C(NCCc1ccc(O)c(O)c1)n1nnc2ccccc21,7.980011840408714
+79,Nc1ncc2ccc3ccncc3c2n1,8.661543506395395
+80,COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21,9.0
+81,Clc1ccc(Nc2nnc(Cc3cccnc3)c3ccccc23)cc1,8.008773924307505
+82,O=c1[nH]c2ccc3c(c2[nH]c1=O)NCCC3,7.958607314841775
+83,c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1,8.158015195409886
+84,O=C(NO)C1=CCCC1,7.737074530668169
+85,O=P(O)(O)C(O)c1ccc2ccccc2c1,6.647817481888637
+86,CC1CCC(N)CC1,8.853871964321762
+87,CN(C)C(=O)Cn1c(-c2ccccn2)nc2cccnc21,8.585026652029182
+88,CN(C)C(=O)CCn1c(-c2ccc(Cl)cc2)nc2cccnc21,8.031517051446064
+89,N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1,8.522878745280337
+90,Nc1nc2ccc(F)cc2n2cnnc12,9.0
+91,O=C(NCCc1cnc[nH]1)c1ccnc2nc(-c3cccs3)[nH]c12,8.920818753952375
+92,Cc1ccc2c([nH]c(=O)n2O)c1C,7.698970004336019
+93,CCNCc1cccc2[nH]c3cc(Cl)ccc3c12,8.67778070526608
+94,NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1,8.522878745280337
+95,COc1cc(C(=O)c2ccc3[nH]ccc3c2)cc(OC)c1OC,8.657577319177793
+96,NC(N)=N/N=C/C1=C(C(F)(F)F)c2ccccc2CC1,7.920818753952375
+97,O=c1c2cn[nH]c2c2ncc(-c3cccnc3Cl)cc2n1CC(F)(F)F,7.958607314841775
+98,O=C(O)c1cc(-c2ccco2)[nH]n1,5.075720713938118
+99,CN(c1ccccc1)c1ncnc2nc[nH]c12,8.397940008672037
+100,COc1ccc(NC(C)=O)cc1NC(=O)c1cnn2cccnc12,8.11367851344052
+101,O=C(O)Cc1csc(=NC(=O)COc2ccccc2)n1O,8.356547323513812
+102,COc1cccc2c1C(O)CCC2O,6.774690718274137
+103,COc1ccc(S(=O)(=O)CC(NC(C)=O)C(=O)NO)cc1,6.522878745280337
+104,Cc1oc2c(c1C(=O)OCC(F)(F)F)C(=O)c1ncccc1C2=O,7.585026652029182
+105,CN(CCC(=O)c1ccco1)Cc1ccccc1,8.744727494896694
+106,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,4.892790030352131
+107,CN1CCCCC1/C=C1\CCCC1=O,7.94692155651658
+108,Cc1ccccc1-c1ccc2nc(N)ncc2c1,8.007932739972333
+109,COC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O,6.511288567880362
+110,Cc1ccc(C2=C/C(=C\C#N)N3C(=N2)Sc2ccccc23)cc1,7.692503962086787
+111,N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)n2)cc1,8.244125144327509
+112,Cc1[nH]nc2[nH]c(=O)c(C#N)c(C3CCCCC3)c12,8.267606240177031
+113,Cc1cc(C2CC=CCN(C)C2)ccc1Cl,7.585026652029182
+114,CN(C)c1nc(N(C)C)nc(N(C)C)n1,8.397940008672037
+115,CN(C)c1ncnc2c1[nH]c(=O)n2Cc1cccc(N)c1,8.742357417877654
+116,C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1,7.801342913045577
+117,O=C(CNC(=O)c1cc2c(cn1)[nH]c1ccccc12)NO,8.209714835966759
+118,N=C(N=C(N)N)SC/C=C/c1ccccc1,7.703334809738469
+119,Cc1ccc(OC(=O)c2coc3ccccc3c2=O)cc1,7.099878768008721
+120,CN(C)c1ccc(-n2sc3ccccc3c2=O)cc1,7.958607314841775
+121,Fc1cccc2c1C1=NCCN1C(=S)S2,7.886056647693163
+122,NCCCC(=O)O,8.632023214705406
+123,CCCC[C@H](N)C(=O)N1CCCC1,7.221848749616356
+124,Cc1cc(Nc2cccc(F)c2)nc(NCc2ccccc2)n1,8.171018045992078
+125,Cc1cccc2[nH]c(-c3ccc(O)cc3)nc12,8.275724130399212
+126,CN1CCC[C@H]1/C=C1\CCc2ccccc2C1=O,7.903089986991944
+127,Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCBr,7.6020599913279625
+128,Clc1cc(Cl)c(N/N=C/c2ccncc2)c(Cl)c1,8.602059991327963
+129,Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccco1,8.356547323513812
+130,CC(C)=CCNc1nc(N)nc2c1ncn2C(C)C,7.301029995663981
+131,O=C(Nc1ccccc1F)c1cnn2ccccc12,7.698970004336019
+132,COc1cc(OC)c(-c2oc3ccccc3c(=O)c2O)c(OC)c1,7.508638306165727
+133,O=C(/C=C/c1cnn(Cc2ccccc2)c(=O)c1)c1ccccc1,8.3767507096021
+134,N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12,8.721246399047171
+135,CC(=O)N1N=C(c2ccccc2)OC1c1ccc(C)cc1,7.713094647027625
+136,COCC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1,8.366531544420413
+137,CC(=NC1CC2CCC1C2)Nc1ccccc1C,7.096910013008056
+138,O=c1[nH]c2cc(Cl)ccc2c2oc3ccccc3c12,8.078833949362261
+139,CS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1,8.59999938302362
+140,COc1ccc(C(=O)Nc2nccs2)cc1OC1CCCC1,8.187086643357144
+141,COc1cc(Sc2c[nH]c3ccc(F)cc23)cc(OC)c1OC,8.481486060122112
+142,Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1,7.698970004336019
+143,CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1,7.853871964321762
+144,C=C1C[C@H](C(=O)O)[C@H]([C@H](N)C(=O)O)C1,8.1249387366083
+145,CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21,8.276544327964814
+146,O=C1c2ccccc2C(=O)N1c1nc(-c2ccccc2)cs1,7.433680378475189
+147,N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Br)cc3)c2c1,7.90274269030658
+148,CC(S)C(=O)N(C1CCCC1)C(C)C(=O)O,8.167491087293763
+149,COc1c2ccoc2cc2oc(=O)ccc12,7.815308569182402
+150,Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1,8.036212172654444
+151,CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F,8.958607314841775
+152,Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(N)(=O)=O)cc2)o1,8.744727494896694
+153,COc1cc(F)cc2c1nnc1c(C)nc(-c3sc(C)nc3C)n12,8.411168274405792
+154,CC1(C)CCNC1=O,4.489454989793388
+155,O=c1[nH]c2ccccc2nc1/C=C(\O)c1ccccc1,8.625251653989896
+156,CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,6.6777807052660805
+157,COc1ccc2c(c1)CCC(Cc1ccncc1)C2=O,8.481486060122112
+158,Cn1cc(-c2c(N)nc(N)nc2C2CC2)c2ccccc21,8.55284196865778
+159,OC1(c2cn(-c3ccncc3)nn2)CCCCC1,6.4149907200975385
+160,O=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O,8.913640169325252
+161,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,8.623423042943488
+162,CCCn1nnc(O)c1CC(N)C(=O)O,8.291924718188447
+163,CS(=O)(=O)NCCCCCC(=O)Nc1ccccc1,5.1249387366083
+164,O=S(=O)(NCCCn1ccnc1)c1ccc(Cl)c2ccccc12,7.191789027075778
+165,C=CCc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12,8.0
+166,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,7.4800408192479315
+167,Cc1cccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c1,8.853999169190228
+168,CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,8.622511616623868
+169,Nc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,7.853871964321762
+170,CCCCNc1nc2ccccc2n2cnnc12,8.712198270069774
+171,c1ccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1,8.628932137728263
+172,CC(C)NC[C@H](O)COc1cccc2ccccc12,6.243363891754152
+173,CC1=NN2C(=O)COc3cc(C)ccc3C2C1,7.6595558851598815
+174,CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C#N)C1=O,8.301029995663981
+175,Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1,7.1487416512809245
+176,CSc1ncnc2c1ncn2C(C)c1cccc(OC(C)=O)c1,8.769551078621726
+177,Cc1nc2ncnc(N)c2[nH]1,6.709075440617246
+178,Cc1cc(C(=O)n2nnc3ccccc32)ccc1[N+](=O)[O-],8.387216143280265
+179,CC(O)(c1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1,8.698970004336019
+180,O=C(N/N=C/c1ccc(O)cc1O)c1cc2cc(Cl)ccc2[nH]1,7.382999658879101
+181,COc1cc(CN2C(=O)CCC2=O)cc(OC)c1OC,7.124360062995832
+182,N#Cc1cc2cc(Cl)ccc2oc1=O,7.668977828958171
+183,N#Cc1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12,8.259637310505756
+184,NC(=O)CCNCc1ccc(Cl)c(Cl)c1,5.301029995663981
+185,O=C(CCCCCONC(=O)c1cc(Br)cc(Br)c1)NO,8.763210900590707
+186,CC(C)c1[nH]c2ccccc2c1Cn1ccnc1,8.698970004336019
+187,Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2,4.875000466419922
+188,CC[C@@H]1C(=O)N(C)C[C@@H]1Cc1cncn1C,8.337242168318426
+189,Cc1ccc(/C(O)=C/C(=O)C(=O)O)c(C)c1,8.698970004336019
+190,Cn1nc(-c2ccc(Cl)cc2)sc1=Nc1cccc(-c2nn[nH]n2)c1,8.476253533188435
+191,O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)cc(Cl)cc21,7.886056647693163
+192,COC(=O)Nc1ccc2occ(CCNC(=O)C3CC3)c2c1,8.229147988357855
+193,N[C@@H](C[C@@H]1CCCC[C@@H]1CCP(=O)(O)O)C(=O)O,8.619788758288394
+194,Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O,4.8947283168932065
+195,Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,7.455931955649724
+196,Cc1cnc(-n2[nH]cc(-n3ccnc3)c2=O)cc1C,8.55284196865778
+197,O=C(Nc1cccc(-c2ccc(F)cc2)c1)OCc1ccccc1,8.102372908709558
+198,NS(=O)(=O)c1ccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1,7.705533773838407
+199,Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,7.0
+200,CC(=O)c1c2c(c(C)[nH]c1=O)CC(c1ccncc1)CC2,6.388276691992658
+201,CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(=N)NC1=O,8.585026652029182
+202,CCCCN1/C(=C/C(=O)NO)Sc2ccccc21,8.98296666070122
+203,C[C@@](O)(C(=O)NC1CCCCC1)C(F)(F)F,8.207608310501746
+204,CC[C@H]1NC[C@H](O)[C@@H]1O,7.698970004336019
+205,O=C(O)CC[N+](=O)[O-],7.8326826652518236
+206,O=C(O)c1cc2cc(Br)cc(OCCc3ccncc3)c2o1,8.346787486224656
+207,Cc1cc(/C=C/c2cc3ccc(O)cc3nc2Cl)cc(C)c1O,8.806875401645538
+208,CCOc1cc(-c2c(C)noc2C)cc(C(C)O)c1,7.55129368009492
+209,NCCCP(=O)(O)c1ccccc1,6.899629454882437
+210,Cc1ccsc1C(=O)n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N,8.619788758288394
+211,N#C[C@@H]1CCCN1C(=O)CNC(=O)C1=CC=NC2=NC=CC12,8.568636235841012
+212,NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc21,8.684729565221408
+213,CCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O,7.903089986991944
+214,CCOC(=O)CCc1c(-c2ccccc2)nc2ccc(Cl)cn12,8.954677021213342
+215,Cc1c2c(=O)oc3ccccc3c2nn1-c1cccc(Br)c1,7.6020599913279625
+216,N#CN1CCCC1,8.643398653612792
+217,Cn1cc[nH]c1=S,8.075720713938118
+218,CC(C(=O)CP(=O)(O)O)C(N)C(=O)O,8.154901959985743
+219,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,8.154901959985743
+220,CC1=C(c2ccccc2)C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O,7.481486060122112
+221,O=c1c2ccccc2sn1CCc1ccccc1,8.446116973356126
+222,Nc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccc(Cl)cc1,8.596879478824182
+223,CNCc1ccc(-c2ncnc3nc[nH]c23)cc1,8.161150909262744
+224,CCSC(=S)SCC(=O)c1ccc(Cl)cc1,9.0
+225,COc1ccc(N(C)c2ncnc3ccccc23)cc1,9.0
+226,N=C1C(c2ccccc2)=Nc2ccccc21,7.647817481888637
+227,COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,7.030584087646019
+228,Cc1nn(C(=O)c2ccc3ccccc3c2)c(C)c1Cl,8.645891560852599
+229,O=C(O)CN(C(=O)c1ccc2ccccc2c1)c1ccccc1,7.721246399047171
+230,CCNC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl,8.599462010608054
+231,O=C(NO)c1ccc(OCc2ccc(F)cc2)cc1O,7.0
+232,COc1cc2c(cc1OC)C1=NNC(=O)C1=NC(C)(C)C2,8.089322245257295
+233,CN(C)C(=O)c1sc(-c2ccncc2)nc1O,7.61261017366127
+234,O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,8.275724130399212
+235,O=C(NCCNc1ccc(C(F)(F)F)cn1)c1cncc(Br)c1,7.3854381212744835
+236,O=c1c(C=Nc2ccc(Cl)cc2O)coc2ccccc12,8.749579997691106
+237,O=C(Cc1csc(NC(=O)CCC(=O)c2ccccc2)n1)NO,8.344861565188618
+238,COc1cc2cc(CO)c(CO)cc2cc1OC,7.698970004336019
+239,COc1ccccc1-c1nc(C(N)=O)c(N)o1,7.441291429466834
+240,Cc1ccc2c(=O)cc(-c3ccc4ccccc4c3)[nH]c2n1,8.292429823902063
+241,CC(=O)NCCc1coc2ccc(C(N)=O)cc12,9.0
+242,O=C(OCc1ccc(Oc2ccccc2)cc1)c1cccc(=S)[nH]1,6.958607314841775
+243,C[C@H](CO)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1,8.113509274827518
+244,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1,8.087246696328677
+245,Cn1c(=O)c(-c2ccsc2)cc2cnc(Nc3ccccc3)nc21,8.09151498112135
+246,Fc1ccc(-c2nnc(/C=C/c3ccc4c(c3)OCO4)o2)cc1Cl,7.3041682271733075
+247,Cc1nc2ccccc2c(=O)n1NS(=O)(=O)c1ccccc1,8.066512712151294
+248,NC(=O)Nc1cccc2c1C(=O)c1c-2n[nH]c1C1CC1,8.853871964321762
+249,CC1c2cn[nH]c2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1,8.259637310505756
+250,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,7.3872161432802645
+251,O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1Cc1ccncc1,8.086186147616283
+252,COCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1C#N,7.619788758288394
+253,O=C1NC(=O)/C(=C/c2ccc(F)cc2)S1,8.638272163982407
+254,O=C(NCc1ccncc1)c1ccc(Oc2ccc(F)cc2)cc1,9.0
+255,COc1cccc(NCc2ccc3nc(N)nc(N)c3n2)c1,8.769551078621726
+256,O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc2cccnc12,8.431798275933005
+257,Cn1nnnc1-c1o[nH]c(=O)c1CC(N)C(=O)O,7.267606240177032
+258,CC(=O)N1CCC(Oc2cc3cnccc3cc2Br)CC1,7.900001866923468
+259,Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)nc1,8.59567953277827
+260,COc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1,8.978810700930062
+261,COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1,7.308653235865179
+262,COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1,6.669586226650809
+263,CC(=O)N1Cc2[nH]nc(NC(=O)c3ccc4c(c3)OCO4)c2C1,8.559090917934782
+264,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)NO)cc2)cc1,8.943476275920899
+265,CCN1C(=O)c2[nH]c(C)nc2N2C1=N[C@@H]1CCC[C@@H]12,8.161150909262744
+266,COc1nc2ccccc2nc1CCC(=O)O,7.346787486224656
+267,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,7.3979400086720375
+268,COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1,8.958607314841775
+269,C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12,7.756961951313706
+270,Cc1c(-c2nc3ncccc3o/c2=N\O)cnn1-c1ccccc1,8.913640169325252
+271,CC1CCc2c(sc3ncnc(SCC(=O)O)c23)C1,8.749579997691106
+272,O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)=N1,8.197226274708024
+273,Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)COC2,7.494850021680094
+274,NCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(C(N)=O)ccc21,8.494850021680094
+275,O=C(Nc1ccccc1Cl)c1cnn2ccccc12,8.823908740944319
+276,O=Cc1csc(-c2cccs2)c1,6.301029995663981
+277,CC(=O)C(=O)[C@H](O)[C@@H](C)O,6.796695083861517
+278,CN(C)C(=O)c1cccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)c1,8.905878404159438
+279,COc1nncc(-c2cnnc(SC)n2)n1,7.568636235841013
+280,O=C(O)c1nc2cc(Cl)c(Cl)cc2[nH]c1=O,8.173925197299173
+281,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,8.358525889495901
+282,COC(=O)c1c(C)nc2c(c1N)c1ccccc1n2C(=O)OC,8.022276394711152
+283,Nc1ccccn1,8.045757490560675
+284,CC1CC(=O)C2OC1OC2(C)C,5.519993057042849
+285,Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=N)N,7.638272163982407
+286,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,8.336638352465993
+287,Cc1ccc(Cl)c(Nc2ccccc2-c2n[nH]c(=S)s2)c1Cl,8.763210900590707
+288,COc1ccccc1Nc1ccc(C(C)=O)cc1C(=O)O,8.047207556955907
+289,COc1cccc(C(=O)Nc2ccc(CN)cc2)c1O,8.065501548756432
+290,CN(C)CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc21,8.148741651280925
+291,COc1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1OC,7.073143291050307
+292,CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1,7.619788758288394
+293,COC(=O)c1sccc1NC(=O)Cc1ccc(OC)cc1,9.0
+294,C#Cc1cncc([C@H]2CCCN2C)c1,8.346787486224656
+295,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,7.655843606368793
+296,CCc1nccc2c1[nH]c1ccccc12,6.59999938302362
+297,CCc1c(Cc2ccccc2)nc(SCSC)[nH]c1=O,8.013228265733755
+298,O=C(O)CN(C(=O)c1ccccc1)c1ccc2ccccc2c1,6.657577319177793
+299,CCC1CCCCNC1=O,5.494850021680094
+300,CCOc1ccc(Nc2nc(-c3cccc(OC)c3)no2)cc1,8.795880017344075
+301,c1coc(-c2nnc(-c3ccc4ccccc4c3)c3nocc23)c1,7.877456475931246
+302,O=[N+]([O-])/C=C/c1cccc(OCc2ccc(Cl)cc2)c1,8.119758224104519
+303,O=P(O)(O)C(Nc1ccc2c(c1)CCC2)P(=O)(O)O,8.013228265733755
+304,O=[S@](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1,7.403402904373539
+305,CCn1nc(-c2cccnc2)c2ccccc2c1=O,8.823908740944319
+306,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)c(F)cc3[nH]2)c1C,7.700000503883016
+307,Cc1cn(C2CN3CCC2CC3)nn1,7.903089986991944
+308,Cc1ccc(Nc2nc(-c3ccccc3F)no2)cc1,8.795880017344075
+309,O=C(NO)c1cc(O)c(O)c(O)c1,8.795880017344075
+310,Fc1ccc(Cn2cc[nH]c2=S)cc1,7.330000131185909
+311,CC(=O)SCC(=O)Cc1c[nH]c2ccc(Br)cc12,6.769551078621726
+312,COc1cc2cccc(OC)c(=O)c2c(O)c1OC,7.930701987884471
+313,NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO,9.0
+314,Cc1nc2c([nH]1)C(=O)C(Cl)=C(Nc1cc(F)cc(F)c1)C2=O,8.075720713938118
+315,Brc1cccc(-c2cc(NCc3ccncc3)n3ncnc3n2)c1,7.585026652029182
+316,Nc1nc(NCc2cccc(C(F)(F)F)c2)nc2ccccc12,7.881074247174223
+317,N#Cc1nnn(C2CN3CCC2CC3)n1,8.481486060122112
+318,Cn1sc(=O)n(Cc2ccccc2)c1=O,8.0
+319,COC12CC3CC(N)(CC(C1)c1ccccc13)C2,7.614393726401688
+320,NS(=O)(=O)c1cc(-c2nc3cccc(-c4ccc(F)cc4)c3s2)cs1,8.168770306132936
+321,N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,7.529999886197673
+322,NC1=NCCCc2ccccc21,8.698970004336019
+323,O=C(O)c1c[nH]c2cc(OCc3ccc(Br)cc3)ccc2c1=O,8.169999984192582
+324,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccnc1Cl,8.920818753952375
+325,O=C(/C=C/c1cccc(C(=O)NO)c1)Nc1ccccc1,8.214670164989233
+326,Fc1cc(Cl)ccc1N=c1sc(=S)n2n1CCCC2,8.959999285526681
+327,COc1cc(Sc2c[nH]c3ccc(F)cc23)cc(OC)c1OC,8.481486060122112
+328,COc1ccc(CCc2ccc(O)c(O)c2)cc1OC,7.6439741428068775
+329,CN1CCCCC1/C=C1\C(=O)CCc2ccccc21,7.0915149811213505
+330,CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CF)[nH]c(=O)c12,7.356547323513812
+331,N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1,9.0
+332,Cc1cccc2c(/C=N/NC(=O)c3ccccc3O)c[nH]c12,7.991825815993574
+333,O=c1[nH]c2cc(Cl)cc(Cl)c2c(Cl)c1O,8.346787486224656
+334,CC1CN(c2ccccc2)NC(=O)N1,7.958607314841775
+335,Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)c(Cl)c1)CC3,7.651695136951839
+336,COc1ccc(Nc2nc(-c3ccccc3F)no2)cc1,8.958607314841775
+337,COc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(OC)c1,8.0
+338,CC1CCCc2c(-c3ccc([N+](=O)[O-])cc3)nc(N)nc21,7.910047224708728
+339,OC(CC1c2ccccc2-c2cncn21)c1ccccn1,8.05551732784983
+340,N#C/C(=N\Nc1cc(F)cc(Cl)c1)C(=O)c1noc2ccccc12,7.723538195826756
+341,COc1ccc(-c2ccc(-c3ccccc3)o2)cc1,8.130768280269024
+342,COC(=O)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O,8.639999555020353
+343,O=c1[nH]c(=O)c2ncc(-c3ccc(O)cc3)nc2[nH]1,7.840132152907433
+344,Nc1nc(N)c2[nH]c(C3c4ccccc4-c4ccccc43)nc2n1,7.515700160653214
+345,O=C(NC1CCCCC1)Oc1ccccc1,8.421481698860628
+346,O=c1[nH]oc(C2CCNCC2)c1Cc1ccccc1,8.397940008672037
+347,CC(=O)c1ccc(Nc2cccc(Cl)c2)c(C(=O)O)c1,8.935542010773082
+348,NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NCCO)cc12,7.624519285381427
+349,Nc1c2c(nc3ccccc13)CCCCCC2,8.958607314841775
+350,Cc1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2,7.898940645091884
+351,CC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1,8.809668301829708
+352,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,8.795880017344075
+353,O=C1c2ccccc2-c2nnc3c(c21)CCCC3,7.0
+354,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(Br)cc1,8.35359627377693
+355,O=C(O)CC(Cc1cccc(C(=O)O)c1)C(=O)O,7.823908740944319
+356,CCC(C)C(N)C(=O)N1Cc2ccccc2C1,8.0
+357,CCn1c(=O)ccc2cnc(NC3CCCCC3)nc21,8.481486060122112
+358,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,7.161150909262744
+359,CCN(CC)c1nc2ccc(Cl)cc2n2c(C)nnc12,7.769551078621726
+360,COc1cc(C(=O)N/N=C/c2ccc(OC(F)(F)F)cc2)ccc1O,7.366531544420414
+361,O=C(/C=C/c1ccccc1)c1ccccc1,7.366531544420414
+362,CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1,8.148741651280925
+363,CC(F)(F)c1cccc(-c2ncn[nH]2)n1,7.6777807052660805
+364,C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1,8.568636235841012
+365,CCCCN(C)C(=O)c1cc2c(C)[nH]nc2s1,7.619788758288394
+366,NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccc(OC(F)F)cc1,8.958607314841775
+367,O=C(Nc1ccccn1)NC1CC1,6.0
+368,COc1ccc2cc(C(N)=O)cnc2c1,8.050609993355087
+369,CCCCCC(=O)O[C@H]1C(=O)OCC1(C)C,7.632085261206248
+370,N#CCc1nnc(Cc2nc3ccccc3[nH]2)o1,7.0
+371,COc1cc(/C=C/c2nnc(-c3ccco3)o2)cc(OC)c1OC,7.862645888629267
+372,O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccccc1,8.0762380391713
+373,Cc1cnc(NC(=O)c2cc(Oc3cccnc3)ccn2)s1,8.446116973356126
+374,Oc1ccc2[nH]c3c(c2c1)CSc1ccccc1-3,8.346787486224656
+375,O=C(O)CCCc1nc2cccc(F)c2c(=O)[nH]1,7.753058671977573
+376,COS(=O)(=O)c1cc(C(C)C)c(O)c(C(C)C)c1,8.0268721464003
+377,O=C1N/C(=N\c2nccs2)S/C1=C/c1cccc(Cl)c1,6.899974269892137
+378,O=C(NC1CCCCCCC1)P(=O)(O)O,8.03905380426617
+379,Cn1c2ccccc2c2c1cnc1c3ccccc3n(C)c12,8.710001024518515
+380,CSc1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1,7.677573947594047
+381,Cc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1O,7.749999855918706
+382,N[C@H]1C[C@]1(F)c1ccccc1,7.920818753952375
+383,O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC(=S)Nc1ccccc1-3,8.88599985905086
+384,COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1,8.300162274132754
+385,O=C(Nc1cc(Cl)cc(Cl)c1)C1=C(O)C(c2ccccc2)OC1=O,8.698970004336019
+386,O=P(O)(O)C(CS)CCCCc1ccccc1,7.795880017344075
+387,O=C(NCCCO)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1,6.107905397309519
+388,O=C(/C=C/c1ccccc1Cl)c1ccccc1,7.036212172654444
+389,Nc1ncnc2c1ncn2CCNCCCCCO,8.0
+390,Cc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O,7.900001866923468
+391,O=C(/C=C/c1cccn1Cc1cc(F)ccc1F)CC(=O)C(=O)O,8.301029995663981
+392,COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1,8.732828271596986
+393,Oc1c(-c2ccccc2)cccc1C(O)(C(F)(F)F)C(F)(F)F,6.803547458296611
+394,Oc1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1,6.97061622231479
+395,CO[C@H]1CC=C2CCN[C@H]2C1,7.0
+396,COc1cc(O)c2c(C)c(-c3ccccc3)c(=O)[nH]c2c1,7.7447274948966935
+397,O=C(/C=C/c1cccc(Br)c1)c1cc(O)c(O)c([N+](=O)[O-])c1,7.856985199745905
+398,O=C1c2ccccc2C(Cc2ccc(C(F)(F)F)cc2)C(=O)N1O,7.369572124974976
+399,O=C1C=CC(=O)N1CCCCCc1ccccc1,8.522878745280337
+400,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,7.587640267631869
+401,CCNC(=O)Nc1cc2c(-c3cccnc3)cccc2cn1,8.096910013008056
+402,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Br)cc1,8.0268721464003
+403,c1nc(N2CCC3(CCCCN3)CC2)c2[nH]cnc2n1,7.3872161432802645
+404,COc1cc2ncnc(Nc3ccc(Br)c(Br)c3)c2cc1OC,8.142667503568731
+405,CCN(CC)[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,6.443697499232712
+406,CCCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C,8.795880017344075
+407,CO/N=C(\C1=CCCN(C)C1)C(F)(F)F,7.958607314841775
+408,O=C(Nc1nccs1)C1C(=O)N2CCCc3cc(F)cc1c32,7.838631997765025
+409,O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2cnccc2N1,8.698970004336019
+410,COCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,8.699000406013823
+411,O=C1C=CC(=O)C1,7.920818753952375
+412,O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O,5.443697499232712
+413,Cc1cccc(C(=O)O)c1,6.760000207113128
+414,Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12,8.244125144327509
+415,Brc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1,7.962573502059376
+416,Cc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1,7.443697499232712
+417,O=c1[nH]c(=S)nc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]n12,7.436993812938206
+418,O=c1c(O)c(O)c2c(O)oc3c(=O)c(O)c(O)c4c(O)oc1c2c43,7.454692883534176
+419,COc1ccccc1NC(=O)C(C)(O)C(F)(F)F,7.211124884224583
+420,CNC(=O)c1ccc(SC)cc1,7.732828271596986
+421,Cc1cccc(C(=O)O)c1N=c1sc(-c2ccc(Cl)cc2)nn1C,7.852014679316195
+422,C(=N/Nc1nc2ccccc2[nH]1)\c1c[nH]c2ccccc12,7.920818753952375
+423,COc1ccc(CCCn2cc[nH]c2=S)cc1,6.7447274948966935
+424,Cc1cccc2[nH]c(-c3cccs3)nc12,8.275724130399212
+425,O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(F)c2O)cc1,7.721246399047171
+426,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,8.823908740944319
+427,N=C(N)N,5.657577319177793
+428,CC(=O)/C=C/c1c(Oc2ccc(NC(C)=O)cc2)nc[nH]c1=O,8.177831920631982
+429,CCOC(=O)CNC(=O)C(=O)c1c[nH]c2ccc(Br)cc12,8.698970004336019
+430,COc1ccc2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3,7.656591406196142
+431,O=Nc1c(O)c2c(F)c(F)c(F)c(F)c2[nH]c1=O,8.481486060122112
+432,C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1,7.508638306165727
+433,O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO,8.756961951313706
+434,CC(c1cccc2ccccc12)n1cc(O)c(=O)c(C(=O)O)c1,8.645891560852599
+435,CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(O)c2)cc1)C(F)(F)F,7.7447274948966935
+436,COc1cc2ncnc(Nc3cccc(O)c3Cl)c2cc1OC,8.721246399047171
+437,O=C(c1ccncc1)c1ccc(F)cc1,5.319936572518051
+438,CC(=O)c1cccc(OCc2cccc(Cl)c2)c1,7.329754146925876
+439,CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1,8.300000202445418
+440,O=C(Cc1ccccc1)N(O)CCCP(=O)(O)O,7.169411331314856
+441,O=C1CCC[C@@H]2OC[C@H](Cc3c[nH]c4ccccc34)N12,6.515557792357593
+442,O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12,6.853871964321762
+443,O=S(=O)(Nc1cccc2cccnc12)Oc1ccccc1,8.488116639021126
+444,CC12CCC(CC1)C(C)(C)O2,6.589999287456538
+445,Clc1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1,8.22767829327708
+446,COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1OC,7.858550226599533
+447,Oc1cccc(-c2ccc(-c3ccc(F)cc3)s2)c1,8.43711261870612
+448,CCOC(=O)c1[nH]c(C=O)cc1C,8.036212172654444
+449,O=C(O)CN1C(C(=O)O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O,8.022276394711152
+450,O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c2ncccc12,8.135488918941608
+451,Nc1ncnc2n[nH]c(-c3cccc(Oc4ccccc4)c3)c12,7.0
+452,CC(C)n1cnc2c(Nc3ccnnc3)nc(Cl)nc21,8.795880017344075
+453,N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccc1,8.499999678657066
+454,COc1cc(=O)cc2cc(O)c3c(O)cc(C)oc3c12,7.892790030352131
+455,O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4ccnc4)cc3n2n1,7.774690718274137
+456,CCSC(=S)SCC(=O)c1ccc(CNC(C)=O)cc1,8.855581481397932
+457,CNc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O,8.839231438138873
+458,CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(O)c2)cc1)C(F)(F)F,7.7447274948966935
+459,O=c1nc(SCc2cccc(O)c2)nc(SCc2ccccc2F)[nH]1,6.891434976267165
+460,NCC=C=Cc1ccccc1,8.939302159646388
+461,Nc1nccc2ccccc12,8.337242168318426
+462,Oc1cc(O)cc(-c2ccc3cc(O)ccc3c2)c1,7.275724130399211
+463,Cc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1,7.481486060122112
+464,O=C(O)Cn1nc2c(cc1=O)CCc1ccccc1-2,6.806875401645538
+465,COc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1,8.522878745280337
+466,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1,8.075720713938118
+467,CNC(=O)Nc1ccc2c(c1)/c(=C/C(=O)O)c1c2[nH]c(=O)c2nccn21,7.0
+468,COc1c(F)cc(O)cc1-c1csc(N2CCOCC2)n1,8.51999305704285
+469,C[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,8.703334809738468
+470,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,8.744727494896694
+471,c1ccc(CCCSc2nc3ccccc3[nH]2)cc1,7.920818753952375
+472,Nc1ncnc2n[nH]c(-c3cccc(Oc4ccccc4)c3)c12,7.0
+473,CC(Nc1ncc(-c2ccccc2)n1C)c1ccc(Cl)cc1,8.886056647693163
+474,O=C(/C=C/c1cccc(O)c1)c1cc(O)c(O)c([N+](=O)[O-])c1,7.357535479757878
+475,O=C1CCc2cc(OCCCc3ccccc3)ccc2N1,7.705533773838407
+476,C=CCNc1nc(N)c(C(=O)c2ccccn2)s1,7.481486060122112
+477,CCOc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1,8.209714835966759
+478,CCc1cccc(C23SCCN2C(=O)c2ccccc23)c1,8.958607314841775
+479,O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)=N1,8.231361898752386
+480,COc1ccc2c(c1)CCc1cc(OC)ccc1[N+]([O-])=[N+]2[O-],8.142667503568731
+481,COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N,8.031517051446064
+482,O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1sccc1Cl,8.769551078621726
+483,CCCCCc1c(CC(N)C(=O)O)o[nH]c1=O,7.958607314841775
+484,CC[C@H](C)[C@H](N)C(=O)N1CCC(F)C1,8.42021640338319
+485,O=C1C=CC(=O)N1c1ccccc1,6.640164517660112
+486,O=C(NCC1CCCCC1)P(=O)(O)O,9.0
+487,O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)NCCO3,8.823908740944319
+488,COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O,7.200659450546418
+489,CC(C)c1cc(Br)cc(C(C)C)c1O,8.97061622231479
+490,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,7.58225159797441
+491,Cc1cccc(C#Cc2cccc(OC(=O)CCCBr)c2)n1,8.474955192963154
+492,COc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1,8.280012794025568
+493,NCCc1ccc(Cl)c(Cl)c1,7.698970004336019
+494,C[C@H](NCc1ccc(OCc2ccccc2)cc1)C(=O)O,6.821598658466245
+495,CCc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,4.556000510545702
+496,O=C(O)Cc1cccc2ccccc12,7.494850021680094
+497,O=C1Nc2ccc(Cl)cc2C1=NN1CCOCC1,8.876148359032914
+498,CCCn1c(=O)nc2oc3ccccc3cc-2c1=O,7.52432881167557
+499,CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2c(F)cccc2O1,8.045757490560675
+500,CC(C)CC(=O)OC(C(=O)O)C(C)C,7.4185054577091005
+501,CC(=O)n1nc(N)c(Br)c1C,7.903089986991944
+502,O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1,8.119186407719209
+503,OCC1NC(CO)[C@@H](O)C(O)C1O,8.769551078621726
+504,CC1(C)C(=O)Nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc21,6.878112014896319
+505,O=C(Cn1ccnc1)c1ccc(-c2ccc(Br)cc2)cc1,8.823908740944319
+506,CNC(=S)N1CC=C(C(C)(C)C)CC1,6.7447274948966935
+507,O=C(NO)c1ccc(/C=C/c2cccc(Cl)c2Cl)o1,7.307329300843631
+508,Cc1ccccc1-c1ccc2nc(N)ncc2c1,8.408601448718752
+509,COc1cc2nc(=O)[nH]c(Cc3ccccc3)c2cc1OC,7.886056647693163
+510,CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1,8.795880017344075
+511,CN(C)CCc1coc2ccc(C(N)=O)cc12,8.38000039949954
+512,CN(C)c1ncnc2c1[nH]c(=O)n2Cc1ccccc1,7.366531544420414
+513,CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1,8.161150909262744
+514,N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,6.468521082957745
+515,Cc1cccc2[nH]c(-c3ccccc3O)nc12,8.275724130399212
+516,O=C(O)CC1CN=CN1,8.518394004304326
+517,O=C(O)c1cc(O)ccc1O,7.1249387366083
+518,O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1,7.533132379645891
+519,O=c1c2ccc(Br)cc2sn1-c1ccc(Cl)cc1,7.958607314841775
+520,CC(C)c1cc(C=O)cc(C(C)C)c1O,8.236572006437063
+521,Cc1cc(C#N)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1,8.782516055786093
+522,N#CC1=C(SCc2ccccc2)SC(c2ccc(O)c(O)c2)NC1=O,8.853871964321762
+523,COc1ccccc1-c1cnccc1NS(C)(=O)=O,7.679853713888946
+524,C(=NC1CCCCC1)c1ccc2c(c1)OCCCO2,8.795880017344075
+525,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1,8.638272163982407
+526,O=P(O)(O)Cc1cccc(C(Cl)P(=O)(O)O)c1,8.096910013008056
+527,Cc1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O,7.920818753952375
+528,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,8.370998380713008
+529,COc1cc(OC)cc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)c1,8.939302159646388
+530,O=C(c1ccccc1)c1oc2cc(O)ccc2c1-c1ccccc1,8.67778070526608
+531,O=C(O)[C@@H]1C[C@H]2C[C@@H](OCc3nn[nH]n3)CC[C@H]2CN1,7.767003889607846
+532,Cc1ccccc1CN1C(=O)NC(=O)C1=O,6.892790030352131
+533,CC(C)n1nc(-c2cc(C=O)co2)c2c(N)ncnc21,8.224753740259764
+534,O=P(O)(O)C(Nc1ccc(Oc2ccc(Br)cc2)cc1)P(=O)(O)O,7.305394801066432
+535,CCCCCC1(CCO)N=N1,7.481486060122112
+536,O=c1[nH]ccc2cc(OC[C@@H]3CCCNC3)ccc12,6.308918507877031
+537,O=c1cc(-c2cccc(Cl)c2)[nH]c2ncccc12,8.823908740944319
+538,O=C(O)[C@H]1C[C@@H](CCc2nn[nH]n2)CCN1,8.2839966563652
+539,Cc1cc(NC(=O)c2ccccc2)n[nH]1,8.823908740944319
+540,O=C(c1ccccc1)c1nc(NCc2cccnc2)nc2ccsc12,8.790753151246626
+541,c1ccc(COc2ccccc2-c2nc3ncccc3[nH]2)cc1,8.096910013008056
+542,N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1,7.863279432843593
+543,CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccncc2)c(O)c1)C(F)(F)F,8.886056647693163
+544,C[C@@H](N)c1cccc(N2CCOCC2)c1,8.31887956757741
+545,NC(=S)Nc1ccccc1,8.814363423038088
+546,Cc1ncc([N+](=O)[O-])n1CC(C)O,7.54515513999149
+547,N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@H](O)C(F)(F)S3(=O)=O)c1,8.769551078621726
+548,O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1,7.941953769604718
+549,Oc1ccc2[nH]ccc2c1,7.167491087293763
+550,Clc1ccc(-c2nnc(NCc3ccncc3)o2)cc1,8.259637310505756
+551,O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1,8.721246399047171
+552,Cc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)cc1,7.3851027839668655
+553,CC(C)(C)C1(C)CCNC1=O,5.486782399932061
+554,CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1,8.795880017344075
+555,O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12,8.013228265733755
+556,COc1ccc(N)cc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl,8.526424720204755
+557,O=P(O)(O)C(c1ccccc1)c1ccc(-c2ccccc2)cc1,7.173925197299173
+558,O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21,7.5718652059712115
+559,C[C@H](O)c1cccc2ccccc12,6.669586226650809
+560,COC(=O)C1=C(c2ccccc2)c2c(OC)cccc2C1=O,7.823908740944319
+561,O=C(CCCCCONC(=O)c1ccccc1)NO,8.847711655616944
+562,CC1CCCC/C1=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1,7.349692476868063
+563,CCNc1ccc(-c2ccc3nc(N)sc3c2)cn1,7.900001866923468
+564,O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S,8.903089986991944
+565,Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(Cl)c1Cl,8.494850021680094
+566,CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1,8.744727494896694
+567,CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2,8.454692883534175
+568,O=C(O)Cc1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1,7.698970004336019
+569,CCOc1nc(NC(C)=O)cc(N)c1C#N,8.958607314841775
+570,O=C1C=CC(=O)c2c(O)ccc(O)c21,7.698970004336019
+571,O=c1[nH]c2cc(Cl)ccc2c(=O)n1O,6.853871964321762
+572,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,7.82102305270683
+573,O=P(O)(O)C(F)c1ccc2ccc(C(F)P(=O)(O)O)cc2c1,6.886056647693163
+574,NNC(=O)NCCCCCC(=O)Nc1ccccc1,6.823908740944319
+575,O=C(O)c1c[nH]c2cc(OCCc3ccc(Br)cc3)ccc2c1=O,7.039999923502186
+576,Cc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1,6.886056647693163
+577,COc1ccc2c(-c3ccccc3)coc2c1,8.65169513695184
+578,CCC1CCCCC1=O,5.920818753952375
+579,CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C,8.920818753952375
+580,O=C(O)C1CN(CCCP(=O)(O)O)C(=O)CN1,7.494850021680094
+581,CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1,8.083546051450075
+582,CC(C)NC(=O)C1C(=O)N(O)C(=O)c2ccccc21,8.324221658325914
+583,CCCCCC1(c2ccccc2)NC(=O)NC1=O,7.4089353929735005
+584,O=C(O)COc1cc(C(=O)O)nc2ccccc12,7.6020599913279625
+585,O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1,7.0
+586,Cn1c(Br)c(Br)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1,7.254378778693061
+587,CCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,8.522878745280337
+588,COc1ccc2nc(-c3ccc(NC(=O)CC(=O)O)cc3)[nH]c2c1,7.83238732727247
+589,Cc1ccc(-c2cc(CC(=O)c3c(O)cc(O)cc3O)[nH]n2)cc1,7.309803919971486
+590,CC(C)n1nc(-c2cc(-c3cccnc3)on2)c(C(N)=O)c1N,8.46916022138348
+591,O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1,7.522878745280337
+592,COc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1,8.798622906494941
+593,COc1nn(-c2cncc(C(C)(C)O)c2)c2ccccc12,8.853871964321762
+594,CN1CCC2(c3ccc(O)cc3)CCC1C2,8.137272471682026
+595,COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1,7.663540266151471
+596,Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1,8.886056647693163
+597,CC[C@H](C)[C@H](N)C(=O)N1CCC1,6.896196279044043
+598,Nc1ncnc2n[nH]c(-c3ccccc3)c12,8.065501548756432
+599,Nc1c(C(=O)c2ccccc2)cnn1-c1cccc(F)c1,8.382475465113707
+600,C[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12,8.821023052706831
+601,OC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccccn3)cc21,8.910094888560602
+602,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,7.5718652059712115
+603,O=C1/C(=C/c2ccccc2)SC(=S)N1NS(=O)(=O)c1ccccc1,7.522878745280337
+604,O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12,8.400116927926312
+605,CC(O)(C(=O)Nc1ccc(Cl)cc1Cl)C(F)(F)F,8.698970004336019
+606,O=C(O)CCCCCC(CS)CCCC(=O)O,8.2839966563652
+607,CCCC(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1,7.99978290702777
+608,NC(=O)c1cc(-c2cccc(CO)c2)cc2cc[nH]c12,8.59999938302362
+609,COc1ccc(Cn2cc[nH]c2=S)cc1Br,7.079999880484295
+610,CC1=CC(=NC(C)C)c2ccccc2C1=O,8.397940008672037
+611,O=C(O)CC1CCCC2(CCNC(C(=O)O)C2)C1,8.366733588844575
+612,CC1Sc2nnc(-c3n[nH]c4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1,8.086186147616283
+613,Clc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1,8.823908740944319
+614,C[C@@H]1CSC(=O)[C@H]2Cc3ccccc3N2C1=O,7.698970004336019
+615,NC(CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O,8.698970004336019
+616,CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21,8.119186407719209
+617,C[C@@H]1CC(=O)Nc2ccccc2N1,7.853871964321762
+618,O=C1NO[C@H]2[C@@H]1CN[C@@H]2C(=O)O,7.343901797987168
+619,CCCCCCCc1cccc2cncn12,8.481486060122112
+620,Cc1cc(=O)n(C)c2ccccc12,7.739928612014925
+621,COc1ccc(CC(=O)Nc2ccsc2-c2nc(N)n[nH]2)cc1,8.060480747381382
+622,Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1,8.24033215531037
+623,CC(c1ccco1)N(O)C(N)=O,7.619788758288394
+624,O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O,7.8789563072752244
+625,O=c1cc(-c2ccccc2)oc2cc(F)ccc12,7.888065723667318
+626,CCC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1,8.457797217565972
+627,O=C1C=CC(NC(=O)Oc2ccccc2)C1,8.045757490560675
+628,C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21,8.55284196865778
+629,Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1,8.823908740944319
+630,CS(=O)(=O)c1ccc(/C(=C\c2ccc(O)c(O)c2)C(=O)O)cc1,7.480172006224281
+631,CC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1,8.585026652029182
+632,O=C(O)C(=O)CC(=O)c1ccc(N2CCOCC2)cc1,7.638272163982407
+633,O=C(Cc1csc(NC(=O)COc2ccc(Cl)cc2)n1)NO,8.742321425130816
+634,O=C(c1ccccc1C(F)(F)F)N1CCN(c2nccs2)CC1,8.522878745280337
+635,O=C(Nc1ncccn1)NC12CC3CC(CC(C3)C1)C2,7.619607839942972
+636,C=CCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21,8.920818753952375
+637,COc1ccc(-c2nccc(NCc3ccccc3)n2)cc1,7.534617148551582
+638,N#Cc1ccccc1Oc1nc(Cl)ncc1NC(=O)C(=O)O,7.573976984310124
+639,COc1cccc(NC(=S)Nc2cccc(Cl)c2)c1,7.611543547299734
+640,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,8.67778070526608
+641,O=C(CCCNC(=O)c1cc2c(cn1)[nH]c1ccccc12)NO,8.806875401645538
+642,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,8.227165072760982
+643,CCNC(=O)c1cccnc1N1CCN(C)CC1,7.657577319177793
+644,Nc1ccc2oc(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1,8.707965564005264
+645,CC(=O)Nc1ccc(-c2c[nH]c(=O)c(O)c2)cc1,7.8696662315049934
+646,N#Cc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1,8.619788758288394
+647,C#CCOc1cc(-n2nnc3nn(CC=C)cc3c2=O)c(F)cc1Cl,7.509999358109048
+648,Cn1ncc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21,8.774949303861952
+649,C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1,8.853871964321762
+650,CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21,8.045757490560675
+651,CCCNC(=O)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12,5.818156412055227
+652,Cc1c(C(=O)O)cc(C(F)(F)F)n1-c1ccccc1,7.657577319177793
+653,C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,9.0
+654,COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)cc2)n1,8.40000018605658
+655,O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1cccc(Cl)c1,8.012333735073724
+656,COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1,7.886056647693163
+657,N[C@H](Cc1cc(F)ccc1F)c1ccc(-c2ccncc2)cc1,7.1938200260161125
+658,CN1CCCCC1CC(=O)c1cccs1,7.982966660701219
+659,COc1ccc(Nc2nc(-c3ccccc3F)no2)cc1,8.958607314841775
+660,C#CCN(C)Cc1ccc(Cl)cc1Cl,8.036212172654444
+661,Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,8.661543506395395
+662,CN1CCC/C1=N\C(=O)Nc1cccc(Cl)c1,8.698970004336019
+663,O=C(O)CC[C@@H](O)C(=O)O,7.619788758288394
+664,CCC(=O)c1c(C)nc2c(c1N)c1ccccc1n2C,8.795880017344075
+665,O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cccc21,8.2839966563652
+666,O=C(O)C1=C(c2ccccc2)c2ccccc2C1=O,7.6020599913279625
+667,O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)ccc1O,7.619788758288394
+668,N#Cc1cccc2[nH]nc(N)c12,6.522878745280337
+669,CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O,8.995678626217357
+670,O=S(=O)(NCc1cccc(C(F)(F)F)c1)c1ccc2sc(CO)nc2c1,8.541966807503494
+671,O=C(O)/C=C\C(=O)N[C@@H](CCC(=O)O)C(=O)O,7.080921907623926
+672,CNc1nc(/C=C2\C=Nc3c(Br)cccc32)c(O)n1C,8.96657624451305
+673,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,5.949999401714238
+674,COc1cccc(C(=O)c2cnc(Nc3ccccc3)s2)c1,8.910094888560602
+675,COc1cc(Sc2c[nH]c3ccccc23)cc(OC)c1OC,8.585026652029182
+676,CN(C)CCc1c[nH]c2cc3c(cc12)OCO3,7.39040559077478
+677,CN1CCC[C@H]1COC(=O)c1cccc(N)c1,6.318758762624412
+678,Cc1ccc([N+](=O)[O-])c(NCCCCN)c1,7.698970004336019
+679,Cc1nn(CCCC(=O)O)c(=O)c2noc(C)c12,7.186752699102395
+680,CNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1,8.108629825303852
+681,O=c1cc(-c2ccc(Cl)cc2)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)[nH]n12,8.853871964321762
+682,Nc1nc(NCCCOc2ccc([N+](=O)[O-])cc2)c(N=O)c(=O)[nH]1,9.0
+683,C#Cc1[nH]nc2c1Cc1cc(OC)c(OC)cc1-2,8.289036881004725
+684,COc1ccc(Nc2c(-c3ccc(Cl)cc3)nc3cnccn23)cc1,7.337242168318426
+685,CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,6.301029995663981
+686,FC(CNCc1ccc2c(c1)OCO2)=C1CCCCC1,7.889410289700751
+687,c1ccc(-c2cnc[nH]2)c(OCCC2CCCC2)c1,8.142667503568731
+688,COc1cc(/C=C2\S/C(=N\c3nccs3)NC2=O)cc(OC)c1O,6.912928794093465
+689,CCc1cc2c(Nc3nnc(C)s3)ncnc2s1,7.036212172654444
+690,O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12,7.221848749616356
+691,N#C/C(=C\c1ccc(C(=O)O)cc1)C(N)=S,7.920818753952375
+692,CN(Cc1ccccc1)Cc1ccc(C(=O)C(F)(F)F)s1,8.985059650207063
+693,Cc1noc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)n1,8.920818753952375
+694,Nc1nc2ccccc2[nH]1,6.698970004336019
+695,Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)[C@@H]3C)n1,7.00436480540245
+696,CN1c2ccccc2C(n2cnc([N+](=O)[O-])n2)c2ccccc21,8.931814138253838
+697,CC(N)=NCc1cccc(CN)c1,8.10790539730952
+698,Nc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cn1,8.67778070526608
+699,Brc1ccc(-c2noc(Cc3c[nH]c4ccccc34)n2)s1,7.852014679316195
+700,c1cncc(-c2n[nH]c3ccccc23)c1,8.909741947068683
+701,Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21,8.602059991327963
+702,CNC(Cc1ccccc1N)c1ccc(C)s1,8.2839966563652
+703,Cc1cc2c(cc1Cl)NC(=O)CN=C2c1ccccc1F,4.146000198199519
+704,CCC(C)N1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1,7.6777807052660805
+705,CCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O,6.638272163982407
+706,O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2ccc(O)cc2)cc1,7.345999715369971
+707,O=C(Nc1cc(C2CCCCC2)[nH]n1)c1ccc(Br)cc1,9.0
+708,Cc1ccc2c(c1)C1=NN(CC(=O)O)C(=O)CC1CC2,7.197226274708024
+709,Oc1ccc(/C=C/c2ccc(O)cc2)cc1,7.598599459218456
+710,C#CCN(N)c1ccccc1,7.94692155651658
+711,O=C(/C=C1/SC(=O)NC1=O)Nc1cccc(O)c1,7.864867348623225
+712,COCc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2,8.168578182934978
+713,CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21,8.337242168318426
+714,CCOc1ccccc1-c1nc2ccncc2s1,8.040958607678906
+715,O=P(O)(O)C(F)(F)c1cccc(C#Cc2ccccc2)c1,6.866780543267506
+716,Cc1ccc(-n2sc(=O)n(Cc3cccc(C)c3)c2=O)cc1,8.00436480540245
+717,Cc1ccc(Nc2nc(-n3cc(C)nc3C)cs2)cc1,8.204119982655925
+718,O=S(c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1,8.720105019988361
+719,CCOC(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1,6.647817481888637
+720,Cc1ccc(/C=N/NC(=O)c2cc3ccccc3oc2=O)cc1,8.958607314841775
+721,CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Cl)cn3)cccc12,8.800000874803203
+722,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,7.841637507904751
+723,O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccn1,7.6020599913279625
+724,COc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc4c(c3)OCO4)cc2c1,7.031517051446065
+725,CC(C)C(=O)NCc1ccc(O)c(O)c1,7.619788758288394
+726,CN(CC#Cc1ccccc1)Cc1ccc(Br)cc1,7.1487416512809245
+727,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)c(Cl)cc21,4.601999194356185
+728,O=C1NCCCC1Cc1ccccc1,5.841637507904751
+729,N=c1ccc(-c2ccccc2)nn1CCCC(=O)O,8.920818753952375
+730,COc1cc2c(cc1Cl)C(c1ccccc1)=NCC2,8.200000237109354
+731,O=C1c2ccccc2Cc2c1ccc(O)c2O,8.397940008672037
+732,CCCCCSc1ccccc1OC(C)=O,8.301029995663981
+733,Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O,8.853871964321762
+734,NC(=S)N/N=C/c1cc(CN2CCOCC2)c(N)cn1,7.958607314841775
+735,N#Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2,7.494850021680094
+736,Nc1ccc2oc(=O)c(CN3CCCC3)cc2c1,8.423658649794207
+737,N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O,8.351639989019068
+738,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,8.187086643357144
+739,NCCNC(=O)c1ccc(Cl)cc1,5.854959059962976
+740,O=c1oc2ccccc2cc1-c1ccsc1,7.876148359032914
+741,Nc1nc2c(-c3cccnc3)nccc2[nH]1,7.221848749616356
+742,[N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,7.576754126063192
+743,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,8.18045606445813
+744,CC(C)Oc1cncc(-c2ccc3nc(N)sc3c2)c1,8.899998417198647
+745,COc1ccc2c(c1)-c1ccccc1C2(O)C(F)(F)F,8.30900696790013
+746,c1ccc(-c2cc3nccnc3[nH]2)nc1,7.275724130399211
+747,COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1,8.863279432843592
+748,COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1,7.97469413473523
+749,Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1,8.87942606879415
+750,O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(OC(F)(F)F)cc1,8.431798275933005
+751,O=C1NS(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])c2c1sc1ccccc21,7.920818753952375
+752,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,8.484788695672199
+753,c1cc(-c2nc(N3CCOCC3)c3cccn3n2)c2cn[nH]c2c1,8.958607314841775
+754,O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(Cl)c1,9.0
+755,COc1nc2c(N(C)C)ncnc2n1Cc1ccccc1,8.268801388729079
+756,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,6.847711655616943
+757,CCNC(=O)Nc1ccc(C(=O)Nc2ccncc2)cn1,8.455931955649724
+758,OC[C@@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O,8.3767507096021
+759,CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C\c1cccc(O)c1,8.130768280269024
+760,O=NCc1ccccc1-c1ccc2c(c1CN=O)OCO2,6.7447274948966935
+761,C=CCOC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O,8.192464971931146
+762,N#Cc1ccc(Cn2ccnc2)cc1OCCc1ccccc1,8.154901959985743
+763,CCN(C)CCCCC(=O)N(O)CCC(=O)O,7.2076083105017466
+764,CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cnnc4)cc3n2n1,7.036212172654444
+765,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,8.281913705216908
+766,CC(C(=O)O)c1nn(C)c2nc(N)[nH]c(=O)c2c1=O,7.703334809738469
+767,O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,8.882728704344236
+768,Cc1nn(C)c2c(=O)[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc12,8.638272163982407
+769,COc1cccc(-c2nc3ccc(N(C)C)cc3c(=O)[nH]2)c1,8.455931955649724
+770,COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1,7.97469413473523
+771,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,6.9299621333922445
+772,CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1,7.804100347590766
+773,N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN,8.795880017344075
+774,NC(N)=Nc1cc(Cl)nc(-c2ccccc2)n1,8.221848749616356
+775,CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1,7.6777807052660805
+776,O=C(Nc1nnc(C(F)(F)F)s1)C1C(=O)N2c3ccccc3Sc3cccc1c32,8.920818753952375
+777,COc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1,8.7281583934635
+778,C[C@H]1c2[nH]c3cccc(Cl)c3c2C[C@@H]2C(=O)N(C)C(=S)N12,7.333482019445119
+779,COc1cc2c3c(n1)C(c1ccccc1)=NCC(=O)N3CC2,7.638272163982407
+780,CCSc1ccc(CC(C)N(C)O)cc1,8.80271944187438
+781,COc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1,8.899998417198647
+782,CNC(C(=O)O)c1c(C)o[nH]c1=O,7.73754891026957
+783,O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O,7.906578314837765
+784,O=C(Nc1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,7.698970004336019
+785,COc1ccc(/C=C/C(=O)c2ccncc2)cc1,7.920909241395541
+786,O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1,7.797935558433109
+787,Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1O,7.0
+788,C[C@]12N[C@H](Cc3c1ccc1ccccc31)c1ccccc12,8.236572006437063
+789,NC1=NN(c2cccc(C(F)(F)F)c2)CC1,8.886056647693163
+790,CC(C)(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O,8.190000154058474
+791,Cc1ccc2oc(=O)c(-c3cccc(OCCBr)c3)cc2c1,8.610833915635467
+792,Oc1ccc2c(c1)oc1ccccc12,6.045757490560675
+793,CC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21,8.853871964321762
+794,Cc1ccc(Nc2c(C)cc(C)cc2C)c(C)c1,8.657577319177793
+795,O=C(Nc1ccc(Cl)cc1)c1ccc2ccccc2c1O,7.431798275933005
+796,O=c1[nH]c2cc(Cl)ccc2c2oc3ccccc3c12,8.078833949362261
+797,Cc1nn(-c2ccccc2)nc1C(N)=O,6.42021640338319
+798,NC(=O)N(O)Cc1ccc(Sc2ccccc2)s1,8.301029995663981
+799,CNC(=S)N1CCC(Cc2ccccc2)CC1,6.251811972993799
+800,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,7.920818753952375
+801,COc1nc2nc(C(=O)c3ccccc3)cn2c(C)c1OC,9.0
+802,CNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1,8.431798275933005
+803,O=C1NCCN(c2cccc(Br)c2)N1,8.309803919971486
+804,COc1cc(-c2[nH]cnc2-c2cccc(C)c2)ccc1O,8.42021640338319
+805,C=Cc1ccc(C(=O)OCC)c(NS(=O)(=O)c2ccccc2)c1,8.468521082957745
+806,Cc1csc(Cl)c1NC1=NCCN1,8.314258261397736
+807,N=C(N)SCCC(=O)O,7.5376020021010435
+808,Cc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1,8.070581074285707
+809,CCOc1nc2nc3c(c(N)c2cc1C#N)CCCC3,9.0
+810,Cn1nc(N)c2cc(-c3ccccc3)cnc21,7.638272163982407
+811,CCCOc1nc(N)nc2nc[nH]c12,7.173925197299173
+812,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,8.854492828590338
+813,O=Cc1cc(O)c2c(c1O)C(=O)C=CC2=O,7.552841968657781
+814,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1CCC2,8.065501548756432
+815,NC(=O)N(O)CC1CCCC1,8.259637310505756
+816,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,8.373659632624957
+817,CC(C)c1ccc2cc(-c3nn[nH]n3)[nH]c2c1,7.522878745280337
+818,CC1(C)C=C2C(=NN(c3cccc(C(F)(F)F)c3)C(N)=C2C#N)CO1,8.552921079500512
+819,O=C(CCc1ccc(Cl)cc1)N[C@H]1CCOC1=O,8.481486060122112
+820,c1nc(N2CCC3(CCCCN3)CC2)c2[nH]cnc2n1,7.327902142064283
+821,O=c1cc(-c2ccccc2Cl)oc2c(-c3cncnc3)c(O)cc(O)c12,7.070581074285707
+822,COc1c(O)ccc2c(=O)c3ccccc3oc12,7.187086643357144
+823,O=C(CC1C(=S)Nc2ccccc21)NCc1ccccc1,7.0
+824,Cc1ccc(COc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1,8.756961951313706
+825,O=C1Sc2ccc(Cl)cc2C(=O)N2CCSC12,6.868060704789575
+826,O=c1c(O)cccn1Cc1cccc(Cl)c1,8.301029995663981
+827,CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2,8.94692155651658
+828,CC12CC3CC1(C)CC3(CN)C2,6.892790030352131
+829,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,7.920818753952375
+830,O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cccn4)cc3n2n1,7.698970004336019
+831,Fc1cc(F)cc(Cn2[nH]nnc2=S)c1,8.812479279163536
+832,Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2,7.585026652029182
+833,C/C(=C\c1ccc(O)cc1)c1cc(O)cc(O)c1,8.749579997691106
+834,CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1,7.692503962086787
+835,C[C@H](N)C(=O)Nc1cccc(N)n1,7.568636235841013
+836,NCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O,7.045757490560675
+837,N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1,7.804100347590766
+838,COC(=O)CNC(=O)c1sc(-c2ccc(Cl)s2)nc1C,7.651440088193675
+839,CN1CCC=C(c2cnc(F)c(-c3ccccc3)c2)C1,7.698970004336019
+840,C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1,7.6595558851598815
+841,O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12,7.61261017366127
+842,C[C@H](c1cccc2ccccc12)n1[nH]c2ccccc2c1=O,8.853871964321762
+843,CC1(C)C=CC2=C(O1)C(=O)c1ccc(O)cc1C2=O,8.2580609222708
+844,O/C(=C/c1ccccn1)c1ccccc1,5.6020599913279625
+845,C#CCN(C)CCc1cn(CCc2ccccc2)nn1,7.251037138743839
+846,CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC=O,8.653647025549361
+847,CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N,6.709965388637482
+848,CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)NO,7.657577319177793
+849,C[C@@H]1C(=O)NN=C(c2ccc(N)cc2)c2cc3c(cc21)OCO3,8.333950261519485
+850,CN(C(N)=Nc1cccc2ccccc12)c1cccc(N=[N+]=[N-])c1,8.51999305704285
+851,O=C(O)C(Cn1cnc2ccccc21)P(=O)(O)O,6.903089986991944
+852,CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1c1nc(C)no1,7.638272163982407
+853,O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1,8.03526907894637
+854,COC(=O)c1ccc(CS(=O)(=O)c2ccc3nc(N)sc3c2)cc1,8.0
+855,O=C1/C(=C\c2cnc[nH]2)CCc2ccccc21,7.130768280269024
+856,CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1,8.229147988357855
+857,CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1,7.3979400086720375
+858,CCCNC(C)C(=O)Nc1ccccc1C,7.267606240177032
+859,O=C1CSC(N2N=C(c3ccccc3)CC2c2ccccc2)=N1,8.290730039024169
+860,CCOP(=O)(O)c1cc2cc(Cl)c(Cl)cc2[nH]c1=O,7.823908740944319
+861,O=C1O/C(=C\c2ccc(O)cc2)C(O)=C1c1ccc(O)cc1,6.698970004336019
+862,S=C(Nc1ccccc1)Nc1cccnc1,8.074172425375258
+863,CN(C)C/C=C(\c1cccnc1)c1ccccc1Br,8.657577319177793
+864,N#CC1=C(N)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,8.555330769061475
+865,O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1,7.649751981665837
+866,COc1ccc(CNC(=O)c2c(C)occ(O)c2=O)cc1,7.478712816679262
+867,CS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2cccs2)cc1,8.844663962534938
+868,O=S(=O)(c1cc(F)c(O)c2ncccc12)C1CCCC1,8.100000128334196
+869,COc1ccc(C(=O)O)c(Nc2ccccc2)c1,8.779891911959945
+870,O=C(Cl)N1c2ccccc2Oc2ccccc21,7.634512015109101
+871,O=c1c(-c2cccc(Cl)c2)c[nH]c2cc(O)cc(O)c12,7.991399828238082
+872,Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1,7.013228265733755
+873,CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1,7.0
+874,Cc1cccc2c(=O)cc(N3CCOCC3)oc12,8.782516055786093
+875,Nc1nc(N)c2nc(CSc3ccc(Cl)cc3)cnc2n1,7.375717904164332
+876,Nc1cccnc1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1,7.795880017344075
+877,O=C(OCc1ccc(Cl)cc1)c1cccc(=S)[nH]1,6.899629454882437
+878,CCCC(=O)/C=C/C=C/C=C/C#CC#CCCCO,8.515700160653214
+879,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O,7.42021640338319
+880,CN(O)C(=O)CS(=O)(=O)C(c1ccccc1)P(=O)(O)O,6.939302159646388
+881,COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,8.66394072213365
+882,Nc1nc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2c(=O)[nH]1,7.318758762624412
+883,CNc1nc2ccccc2n2cnnc12,7.0
+884,Oc1ccc2ccc3[nH]c4cc(-c5ccccc5)ccc4c3c2c1,7.657577319177793
+885,CCNC(=O)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12,8.4089353929735
+886,C[C@@H]1Cc2cccc(O)c2C(=O)O1,7.301029995663981
+887,O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n[nH]1,8.48412615628832
+888,CS(=O)(=O)Nc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1,7.468521082957745
+889,NC1CC1c1c(F)c(F)c(F)c(F)c1F,8.045757490560675
+890,Nc1nc2ccc(OC(F)(F)F)cc2s1,8.761201437286083
+891,COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O,8.221848749616356
+892,O=C1C=C(O)C(Cc2ccc3cc(C(=O)O)ccc3c2)=CC1=O,8.045757490560675
+893,O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3[nH]2)[nH]1,8.542118103266008
+894,Cn1c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(=O)n(O)c1=O,8.207608310501746
+895,O=C(O)c1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1,7.86899118720936
+896,COc1ccc(-c2sc3cc(OC)ccc3c2C=O)cc1,8.744727494896694
+897,Cc1nc2c(NCc3c(Cl)cccc3Cl)cccn2c1Cl,8.920818753952375
+898,O=c1nc(SCc2cccc(O)c2)nc(SCc2ccc(Cl)cc2)[nH]1,6.88907375773358
+899,c1csc([C@@]23CNC[C@@H]2C3)c1,8.207608310501746
+900,O=C(Nc1nccs1)c1ccccn1,7.58838029403677
+901,NC(=O)N1c2ccccc2C=Cc2ccccc21,6.979999397807417
+902,O=S1(=O)Nc2c(ccc3c(Cl)ccnc23)-c2ccccc21,7.903089986991944
+903,N#Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1,8.698970004336019
+904,CS(=O)(=O)c1ccc(-c2[nH]c(Cl)c(Cl)c2-c2ccc(F)cc2)cc1,7.698970004336019
+905,CCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O,8.602059991327963
+906,Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,8.870000928042574
+907,COc1cccc(OC(=O)COC(=O)/C=C/c2ccccc2)c1,7.404503778174426
+908,CCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1,8.67778070526608
+909,O=C(Nc1ccc(Cl)cn1)c1cc(F)cc(Oc2cncnc2)c1,8.968284608132105
+910,O=C1C(c2c(O)[nH]c3cc(Cl)c(Cl)cc23)=Nc2ccccc21,7.346787486224656
+911,O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2c(c1)OCO2,6.93218548883816
+912,C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,8.309803919971486
+913,O=C(/C=C/c1cc(Br)c(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1,7.161150909262744
+914,O=C(CCl)Nc1ccc(Cl)cc1NS(=O)(=O)c1c(Cl)cccc1Cl,7.485452247339714
+915,CC1=C(CCCCC(=O)O)C(=O)c2c(O)cccc2C1=O,8.602059991327963
+916,Fc1ccc2nc(-c3ccccn3)[nH]c2c1,7.826813731587726
+917,O=c1[nH]c2ccccc2c(=O)n1O,7.7423214251308154
+918,C=CCO/N=C1\CN2CCC1C2,8.39254497678533
+919,Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1,8.801342913045577
+920,O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1,7.665546248849069
+921,Cc1ccc(C(=O)CCN(CCO)CCO)o1,8.187086643357144
+922,O=[N+]([O-])c1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1,7.874518734299406
+923,CCN1CCOC2c3ccc(OC)cc3CC[C@H]21,8.325138859262188
+924,O=C/C=C/c1cccc(OCc2ccccc2)c1,7.301029995663981
+925,C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1,7.924453038607469
+926,CC(=O)c1ccc(O)cc1,6.72584215073632
+927,CCCCCC/C=C/C(=O)C(F)(F)F,7.100000128334196
+928,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,4.0
+929,COc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1,8.619788758288394
+930,O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)NO,8.05749589383192
+931,Nc1nc2ccc3c(N)c(F)ccc3c2c(=O)[nH]1,6.924453038607469
+932,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,6.91721462968355
+933,CS(=O)(=O)c1ccc(/C(=C\c2cccc(F)c2)C(=O)O)cc1,7.410050398674292
+934,COc1ccc2c(c1)ncn2-c1ccsc1,8.187086643357144
+935,c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1,8.886056647693163
+936,O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,8.285938613185849
+937,CCc1c(OC)nc2nc(-c3noc(C(F)(F)F)n3)cn2c1C,8.494850021680094
+938,CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1,7.5718652059712115
+939,COc1ccccc1-c1cc2nccnc2[nH]1,7.698970004336019
+940,Cc1cc2nc3c4ccccc4c(N=O)c-3[nH]c2cc1C,8.756961951313706
+941,CN(C)Cc1cccnc1,5.292429823902063
+942,COc1cc2ccccc2cc1C(=O)NCc1ccc(Cl)cc1,8.096910013008056
+943,Cc1ccc2oc(=O)c(-c3cccc4ccccc34)cc2c1,7.255941834121164
+944,Cc1ccc(Cn2sc(=O)n(Cc3ccccc3)c2=O)cc1,7.690369832574101
+945,Nc1nc2ccc(-c3ccc(C(F)(F)F)nc3)cc2s1,9.0
+946,CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1,8.397940008672037
+947,Nc1ccc(-c2cc(=O)c3c(O)c(N)ccc3o2)cc1,6.651695136951839
+948,O=C(O)C(=O)CC(=O)c1ccc(Cl)cc1Cl,8.006563769502389
+949,c1nc2nc(-c3ccsc3)nc(N3CCOCC3)c2[nH]1,8.62324060459512
+950,c1ccc2cc(-c3cnnn3-c3ccncc3)ccc2c1,7.730487055782084
+951,O=c1sc(Nc2cccc(C(F)(F)F)c2)nc2[nH]ncc12,7.47893125197363
+952,O=C(NCc1ccccc1)c1sc(-c2ccncc2)nc1O,7.283162276700476
+953,C#CCNC1CCc2c(OCc3cccc(F)c3)cccc21,8.2839966563652
+954,O=C(CCc1ccc(F)cc1)c1c(O)cc(O)cc1O,8.017728766960431
+955,CC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12,8.0
+956,O=C1CS/C(=N/N=C/c2cc(Cl)ccc2O)N1,8.749579997691106
+957,O=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21,7.721246399047171
+958,Cc1ncccc1-c1nc(C)c2c(C)nc3scnc3n12,8.730487055782083
+959,COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2)c1O,8.601028465049222
+960,C=CCN,6.301029995663981
+961,O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,6.301725423325633
+962,CCn1c(NC2CCCC2)nc2cc(C)sc2c1=O,7.958607314841775
+963,CCn1ccc2c3c(=O)cc(-c4ccc(F)cc4)[nH]c3ccc21,8.431798275933005
+964,COc1ccc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,7.447331783887806
+965,COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(OC(F)(F)F)cc2)C[C@H]1C,6.769551078621726
+966,Oc1ccc(O)c(-c2cn3ccsc3n2)c1,8.193820026016112
+967,O=C(NCCC1CCOCC1)Nc1ccc2nnsc2c1,8.443697499232712
+968,O=C(OCc1cc(F)cc(F)c1)c1cccc(=O)[nH]1,7.1487416512809245
+969,O=C(O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc21,7.958607314841775
+970,O=c1[nH]c2c(n3ccnc13)Cc1ccccc1-2,8.744727494896694
+971,CC1=CC(=O)C=CC1=O,7.2441251443275085
+972,Cc1ccccc1-c1ccc2nc(N)ncc2c1,8.303993284781454
+973,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccsc1,8.986236145266068
+974,COc1ccc(C=O)cc1,8.281498311132726
+975,O=C(CC12CC3CC(CC(O)(C3)C1)C2)NO,7.638272163982407
+976,CCc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12,8.795880017344075
+977,O=C(O)CN1C(C(=O)O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O,8.022276394711152
+978,Cc1ccc(C(=O)n2nnc3cc(Cl)c(Cl)cc32)cc1C,8.41793663708829
+979,Nc1n[nH]c(N)c1N=Nc1ccccc1,7.214670164989233
+980,CCCC(CCS)S(=O)(=O)c1ccc(OC)cc1,8.823908740944319
+981,O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1,8.718966632752272
+982,O=c1cc(CNS(=O)(=O)c2ccccc2)occ1O,8.784509164597061
+983,c1ccc(CNc2ncnc3nc[nH]c23)cc1,6.619065536669298
+984,O=C(CCCCS)Nc1ccccc1,8.207608310501746
+985,CCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1,8.244125144327509
+986,O=C(O)CN1CCC(CS)C1=O,8.431798275933005
+987,C[C@H](N)C(=O)N1CCCC1,7.3872161432802645
+988,OCc1ccc(-c2cccnc2)cc1,7.920818753952375
+989,Cc1ccc2nc3c4ccccc4c(=O)[nH]c3n2c1,8.369572124974976
+990,Cc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1,8.721246399047171
+991,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,7.275724130399211
+992,CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2ccc(O)cc12,8.39254497678533
+993,CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,6.455931955649724
+994,COc1ccc(CCc2nc(C(F)(F)F)cc(=O)[nH]2)cc1,7.6020599913279625
+995,CN1Cc2c(S(=O)(=O)N(C)C)cc3c(N=O)c(O)[nH]c3c2C1,7.886056647693163
+996,C[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12,8.022276394711152
+997,Cc1ccc(N=C(N)N)cc1,8.031517051446064
+998,O=C(O)Cc1cn(C(=O)OCc2ccccc2)c2ccccc12,6.522878745280337
+999,Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,8.37571790416433
+1000,N/N=C/c1ccc(Cl)cc1,5.130768280269024
+1001,CN1CCN2c3ncccc3Cc3ccccc3C2C1,8.499999678657066
+1002,O=c1[nH]c(Nc2ccc(Br)cc2)nc2nc[nH]c12,9.0
+1003,C#CCOC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O,8.045757490560675
+1004,CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccccc2)cc1,6.856360764725457
+1005,COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1,7.0655015487564325
+1006,COc1cnc(/C=C\c2cc(OC)c(OC)c(OC)c2)cn1,8.049999969853415
+1007,O=C1C(=O)c2c(oc3cc(O)c(O)cc23)-c2oc3cc(O)c(O)cc3c21,7.494850021680094
+1008,CN1C(=O)CN=C(c2ccccc2)c2cc(F)ccc21,4.229999745811777
+1009,O=c1cc(O)c2ccc(OCc3cccc(F)c3)cc2o1,8.679999195735272
+1010,O=C1C(Br)=CC2(C=C1Br)CCNc1c(O)c3c4c(c12)=NCCC=4C=N3,6.783042792638903
+1011,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br,7.468521082957745
+1012,Cc1nc2ccccn2c1C(=O)Nc1cccc(C(F)(F)F)c1,8.154281982033341
+1013,O=C(NNC(=O)c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12,7.795880017344075
+1014,Oc1ccc(Nc2nnnc3sc4c(c23)CCC4)cc1,7.411952503013917
+1015,Brc1cccc(/C=C/CSSC/C=C/c2cccc(Br)c2)c1,7.12257105921178
+1016,O=C(O)Cc1ccccc1Nc1cccc(Cl)c1Cl,4.0
+1017,NCCc1c[nH]c2ccc(Cc3nc(N)no3)cc12,8.499999678657066
+1018,O=c1[nH]oc(C2CCNCC2)c1Cc1ccccc1,8.397940008672037
+1019,Nc1nc2ccccc2c2cc3cnccc3cc12,8.67778070526608
+1020,COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12,8.218963061378869
+1021,CCN(Cc1ccccc1)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],8.280000380871156
+1022,Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2,7.795880017344075
+1023,N#Cc1cccc2ccccc2c1=O,8.438898616350944
+1024,Clc1ccc(-c2cc(-c3nnc4n3N=C(c3ccc(Cl)c(Cl)c3)CS4)[nH]n2)cc1,7.838631997765025
+1025,O=C(O)Cc1ccccc1Nc1cccc(Cl)c1Cl,4.0
+1026,O=C(O)C(=O)CC(=O)c1cccc(-c2ccccc2)c1,8.489454989793387
+1027,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,7.515700160653214
+1028,O=C(CCCCCOc1cccc(O)c1)C(F)(F)F,8.29929628285498
+1029,C[C@H](N)CC(=O)NCC(=O)O,7.552841968657781
+1030,COC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1CN(C)CC2,7.657577319177793
+1031,CN1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1,8.684029654543082
+1032,Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12,8.102372908709558
+1033,O=C(NO)c1sc2ccccc2c1Cl,7.42712839779952
+1034,Cc1nn(-c2cccc(Cl)c2)c2c1c(=O)n(C)c1ccccc21,9.0
+1035,Cc1nc(Nc2cnc3ccccc3c2)c2[nH]cnc2n1,7.568636235841013
+1036,Cc1cc(/C=C2\CCN(C)C2)on1,7.804100347590766
+1037,CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(=O)[nH]c1c2C,8.475474063373625
+1038,Oc1c(Br)c(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br,8.903089986991944
+1039,Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2[nH]1,8.886056647693163
+1040,COc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cc1,7.490797477668897
+1041,O=C1Nc2c(Cl)ccc(OCCO)c2C2(CCCCC2)N1,7.913640169325252
+1042,CCCCCC1C(=O)N(O)C(=O)c2ccccc21,8.869666231504993
+1043,Cc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,8.747146969020108
+1044,CC(C)C1c2sccc2CCN1C,8.10790539730952
+1045,O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(Cl)c(Cl)c2)C1,7.920818753952375
+1046,Oc1ccc(-c2ccc(C(O)c3ccncc3)cc2)cc1,8.493494967595128
+1047,C=CCNc1nc(N)c(C(=O)c2ccncc2)s1,7.309803919971486
+1048,c1nc(N2CCC3(CCCCN3)CC2)c2[nH]cnc2n1,6.94692155651658
+1049,CCNC(=S)Nc1cc(-n2ccnc2)nc(C)n1,8.059483515067432
+1050,COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,5.6330002346115595
+1051,O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O,8.119186407719209
+1052,Oc1ccccc1-c1nc2ncccc2[nH]1,7.431798275933005
+1053,CC(C)(C)C1COC(=O)C1,4.886056647693163
+1054,CCn1c(=O)n(CC)c2cc(C=O)ccc21,6.853871964321762
+1055,COc1ccc(Cn2cc[nH]c2=S)cc1F,7.130000141365475
+1056,Nc1nc(N)c([N+](=O)[O-])c(OCc2cccc(F)c2)n1,8.602059991327963
+1057,FC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F,9.0
+1058,O=C1CC(CS)C(=O)N1c1ccc(F)c(F)c1,7.995678626217358
+1059,O=C(O)COc1cccc(-c2cc3ccccc3[nH]c2=O)c1,6.991399828238082
+1060,O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccnc1Cl,7.542723813938674
+1061,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,6.803547458296611
+1062,NCCc1coc2ccc(C(N)=O)cc12,8.130000141365475
+1063,Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl,8.2839966563652
+1064,NC(N)=NCCC[C@H](N)C(=O)N1CCCC1,8.721246399047171
+1065,COc1ccc2c(=O)[nH]c(/C=C/c3ccccc3)nc2c1,8.244125144327509
+1066,CC1CCc2c(sc3ncn(N)c(=N)c23)C1,5.900146780115619
+1067,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,8.040958607678906
+1068,O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O,7.187086643357144
+1069,CC(=O)c1sc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1C,8.715343717211484
+1070,O=C(O)C1=Cc2ccccc2CC1=O,7.820000358220839
+1071,O=C(O)Cc1ccccc1Nc1ccc(Cl)c(Cl)c1,5.149999867728904
+1072,Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1,7.221848749616356
+1073,O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc[nH]1,6.573488738635425
+1074,C=CCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O,7.698970004336019
+1075,NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12,8.1249387366083
+1076,CCN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S,6.721246399047171
+1077,Nc1n[nH]c(N)c1N=Nc1ccncc1,8.876148359032914
+1078,O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc(-n2ccnc2)cc1,8.767003889607846
+1079,O=C(NCCS)C(=O)Nc1ccccc1,8.55284196865778
+1080,Cc1cc(-c2n[nH]c(CNc3ccc(Cl)cc3)n2)ccn1,8.148741651280925
+1081,COC(=O)c1ccc(Cl)nc1N(C)c1ccc(OC)cc1,8.853871964321762
+1082,O=C1NC(=O)C2C3c4ccccc4C(c4cccc(Cl)c43)C12,7.958607314841775
+1083,O=C1C=C(c2ccc3[nH]ccc3c2)CCC1,7.251811972993799
+1084,Clc1ccc2sc(SCc3cn(Cc4ccccc4Cl)nn3)nc2c1,7.698970004336019
+1085,CC1=CC(=NC(C)C)c2ccccc2C1=O,8.200659450546418
+1086,CSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1,7.522878745280337
+1087,COc1cc(/C=N/Nc2ccc(F)cc2)ccc1O,8.920818753952375
+1088,CC1=NC(SCc2ccc(Cl)cc2Cl)=NC(=O)C1,6.66354026615147
+1089,C[C@H]1C[C@H]2CSC(N)=NC2(c2cc(C#N)ccc2Cl)CO1,8.63264407897398
+1090,CCc1[nH]c(=O)nc2ccc(OC)c(OC)c12,7.7447274948966935
+1091,NC(=S)NCC(=O)O,7.7447274948966935
+1092,COc1cc(-c2cc3c(nn2)-c2ccccc2C3=O)ccc1O,8.0
+1093,CC(=O)c1cccs1,6.823908740944319
+1094,CCC1CCCCNC1=O,5.494850021680094
+1095,COc1ccc2c(c1)[nH]c1c(C)nccc12,7.7447274948966935
+1096,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,7.175874166083451
+1097,CC(C)CSc1cccc(OS(C)(=O)=O)n1,5.698970004336019
+1098,COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12,9.0
+1099,Nc1ccc(-n2cnc3ccccc32)cc1,8.698970004336019
+1100,O=C(O)CNC(=O)c1cc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1,8.2839966563652
+1101,O=C(Nc1ccccc1)c1nc(-c2cccs2)[nH]c(=O)c1O,9.0
+1102,N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O,8.910461368774685
+1103,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,7.809999051930338
+1104,N=C(N)c1ccc2nc(-c3ncnc(-c4ccccc4)c3O)[nH]c2c1,8.958607314841775
+1105,CC(=O)N(CC(=O)O)c1ccc(C)cc1,7.823908740944319
+1106,CCOC(=O)c1c(-c2ccc(C)cc2)nc2ccc(C)cn12,8.939302159646388
+1107,O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1,7.920818753952375
+1108,O=C(/C=C/c1ccc(CONC(=O)c2ccccc2)cc1)NO,8.978810700930062
+1109,O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(F)cc1,6.333669255698031
+1110,COc1ccc(N=Cc2ccc(S(N)(=O)=O)cc2)cc1OC,7.504872118757067
+1111,O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br,8.154901959985743
+1112,O=c1cc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(F)cc2)cc[nH]1,7.841637507904751
+1113,O=[N+]([O-])c1c(O)c(F)c(OCc2ccc(-c3ccccc3)cc2)c(F)c1F,6.698970004336019
+1114,COC(=O)Nc1nc2ccc(C(=O)c3cc(CN)cs3)cc2[nH]1,6.920818753952375
+1115,CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)n[nH]1,4.638272163982407
+1116,CC(C)CC(N)P(=O)(O)Oc1ccccc1,8.031517051446064
+1117,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1,7.045757490560675
+1118,COc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1,8.431798275933005
+1119,COc1ccc2c(c1)OCC(C(=O)c1cc(O)ccc1O)=C2,8.400116927926312
+1120,COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C,7.313363730737707
+1121,O=C(/C=C(\O)c1cc(O)ccc1O)/C=C/c1cc(O)ccc1O,7.707743928643524
+1122,O=C(Cc1ccccc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,8.0
+1123,NNC(N)=O,8.173925197299173
+1124,NC1=NC(c2ccccc2)Cc2cccc(Cl)c21,8.221848749616356
+1125,COc1ccc(CNC(=S)SC[C@H](NC(C)=O)C(=O)O)cc1,5.531652669587842
+1126,COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1,8.317854923626168
+1127,CCOC(=O)[C@@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12,7.2839966563652006
+1128,C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccncc2)cc1)C(F)(F)F,8.795880017344075
+1129,O=Cc1cccc(C(=O)Sc2cccc(Cl)c2)n1,7.102372908709558
+1130,O=c1[nH]c2cc(Br)c3c(c2[nH]c1=O)CCCN3,8.045757490560675
+1131,COc1cc2nc(C)nc(-c3cc(O)cc(O)c3)c2cc1OC,7.628932137728263
+1132,CC1(C)CC12CCOC2=O,8.943095148663527
+1133,O=C1Nc2ccc(NCC(O)CCl)c3cccc1c23,6.552841968657781
+1134,O=C(Nc1ccc(Oc2cc(Br)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl,8.6345120151091
+1135,CN(C)c1cccc(C(=O)NO)c1,8.802443786846464
+1136,Cc1sc2nc(-c3ccc(C(=O)O)cc3)[nH]c(=O)c2c1C,8.795880017344075
+1137,Nc1n[nH]c(N)c1N=Nc1cccc(O)c1,7.251811972993799
+1138,CNc1c(C(=O)OC)c(C)nc2c1c1ccccc1n2C,7.767003889607846
+1139,CCn1cnc2ccc3nc(C(=N)OC(C)C)sc3c2c1=O,8.366531544420413
+1140,CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12,7.860120913598763
+1141,Cc1cccc(C23SCCN2C(=O)c2ccccc23)n1,8.387216143280265
+1142,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-],8.065501548756432
+1143,O=C(O)c1cc2cccc(O)c2oc1=O,7.224680878170522
+1144,NC(CCCC(=O)O)C(=O)O,7.886056647693163
+1145,NC(=S)Nc1ccccc1,8.744727494896694
+1146,CCc1ccc(Br)c(S(=O)(=O)Nc2onc(C)c2C)c1,7.568636235841013
+1147,Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1,8.698970004336019
+1148,Cc1cc(=O)c(O)cn1-c1ccc(-n2cncn2)cc1,8.61871430487212
+1149,Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1,7.769551078621726
+1150,Cn1ccc2cc[nH]c2c1=O,7.368556230986828
+1151,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,8.387216143280265
+1152,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnc(Cl)cc1C(F)(F)F,8.0
+1153,Cc1o[nH]c(=O)c1[C@@H](N)C(=O)O,8.431798275933005
+1154,NCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O,7.045757490560675
+1155,O=C(NO)c1cc2cccc(Cl)c2s1,8.536107011014092
+1156,CCOC(=O)N/N=C/c1ccc(O)cc1,7.366531544420414
+1157,Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1,8.221848749616356
+1158,O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl,5.149999867728904
+1159,N[C@@H](Cc1o[nH]c(=O)c1-c1cccc(O)c1)C(=O)O,7.2076083105017466
+1160,CCOP(=S)(OCC)SCc1ccncc1,7.620694482249418
+1161,O=C1N=c2ccccc2=C1c1sc(Nc2ccc(O)cc2)nc1O,7.853871964321762
+1162,CC(=O)OCc1cccc(-n2sc3cc(F)ccc3c2=O)c1,8.638272163982407
+1163,COc1cc(-c2cc(=O)c3cc(O)ccc3o2)cc(OC)c1OC,7.585026652029182
+1164,CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1,8.138943755423126
+1165,O=C(O)C1CCCNC1,8.221848749616356
+1166,CS(=O)(=O)c1ccc(S(=O)(=O)n2cc(CC(=O)O)c3ccsc32)cc1,8.397940008672037
+1167,Cc1[nH]nc2c1N=C(c1ccc([N+](=O)[O-])cc1)CNC2=O,7.515700160653214
+1168,CCc1nccc2c1[nH]c1ccccc12,6.602019459067794
+1169,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,8.149999867728903
+1170,NC(=O)c1cccc2c(NCc3cc(F)c(F)c(F)c3)ncnc12,8.795880017344075
+1171,c1ccc(-c2cnc(NCc3ccco3)c3cncn23)cc1,8.661543506395395
+1172,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,7.221848749616356
+1173,CC(=O)OCC(=O)O,5.958607314841775
+1174,O=c1cc(N2CCOCC2)oc2c(-c3cccs3)csc12,8.2839966563652
+1175,O=C(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccon3)s2)c1,8.199970640755867
+1176,COc1cccc(N2C(=O)C=CC2=O)c1,8.18045606445813
+1177,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,8.10790539730952
+1178,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1-c1nn[nH]n1,7.698970004336019
+1179,CN(CCC[C@H](N)C(=O)O)/C(=N/O)NO,6.910094888560602
+1180,O=C(NCc1ccncc1)Nc1nc(-c2ccncc2)cs1,8.684029654543082
+1181,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,7.865504144165326
+1182,O=C(O)CNC(=O)C(=O)O,7.322764089573579
+1183,Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)CS2)c1O,7.136825896339948
+1184,CC(C)Cc1ccc(C(C)C(=O)O)cc1,6.540578526732223
+1185,O=C(CCCCCONC(=O)c1cc(Br)cc(Br)c1)NO,8.763210900590707
+1186,CN1CCCc2[nH]c3ccccc3c2C1,8.148741651280925
+1187,Oc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2,7.920023276367402
+1188,COc1ccc2oc(C(CN)CC(=O)O)cc2c1,8.2518119729938
+1189,O=C1NCCc2c1cc(-c1ccncc1)n2CCO,8.481486060122112
+1190,CSc1nn(-c2ccc(Cl)cc2C)c2nc(C)[nH]c(=O)c12,7.130768280269024
+1191,O=c1c2cccnc2sn1Cc1ccc(Cl)cc1,8.709965388637482
+1192,O=C(O)COc1ccc(N=Nc2ccc3cc(Br)ccc3c2O)cc1,7.096910013008056
+1193,COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1,8.522878745280337
+1194,C=CCN1C(=O)c2cccn2S(=O)(=O)c2ccccc21,8.397940008672037
+1195,Cc1ncn(-c2ccc(Cl)cc2)c1-c1c(F)ccc(Cl)c1F,7.91721462968355
+1196,COC(=N)c1cccc(C(=N)OC)n1,6.698970004336019
+1197,C(#Cc1[nH]nc2ncccc12)c1cccnc1,8.045757490560675
+1198,N=C(N)N1CCC(C(CS)C(=O)O)CC1,8.508638306165727
+1199,COc1ccc2cc([C@H](C)NC(=O)NO)ccc2c1,8.148741651280925
+1200,NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1,7.568636235841013
+1201,C[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccn1,8.68214551066853
+1202,O=C(NO)c1cc(OCc2ccc(-c3ccccc3)cc2)no1,8.60467360693065
+1203,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,8.318758762624412
+1204,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,8.01592296609717
+1205,C=C1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21,7.555955204081924
+1206,C=CCC1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21,8.602059991327963
+1207,C[C@@H]1Cc2ccc(-c3ncnc4[nH]ccc34)cc2[C@@H]1NC#N,8.7281583934635
+1208,N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,7.527243550682788
+1209,O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1,8.958607314841775
+1210,O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CN1CCCCC1,7.42021640338319
+1211,CCOC(=O)c1sc(SC(C)=O)cc1O,7.6020599913279625
+1212,O=C(NS(=O)(=O)c1ccccc1)c1cccnc1,7.801342913045577
+1213,NC(N)=N/N=C/c1cc(Br)ccc1OCc1cccc(C(=O)O)c1,7.408467386694032
+1214,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,6.774690718274137
+1215,CC1CC(=O)NN=C1c1c(C(C)C)nn2ccccc12,7.356547323513812
+1216,Cn1c(=O)c2c(nc3n2CCN(c2ccccc2)C3)n(C)c1=O,8.0
+1217,CCCNC1CCCc2nc3ccccc3c(N)c21,7.903089986991944
+1218,COc1nc2c(N(C)C)ncnc2n1Cc1ccccc1,8.268801388729079
+1219,CC(=O)c1cc(-c2ccccc2CO)c2cc(C(N)=O)ccn12,8.721246399047171
+1220,NC(=S)Nc1ccccc1,7.366531544420414
+1221,O=C(c1c(F)cccc1F)N1CCN(c2nc(Cl)ncc2Br)CC1,8.576754126063193
+1222,COc1ccccc1C(O)CC(=O)N(C)O,7.075720713938118
+1223,O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO,8.455931955649724
+1224,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl,7.782516055786093
+1225,c1ccc(CSCCn2ccnc2)cc1,8.397940008672037
+1226,c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1,8.943095148663527
+1227,O=C1c2cc(O)c(O)cc2OCC1c1ccc(O)cc1,8.42021640338319
+1228,O=C1Nc2cc(Cl)ccc2C(=O)C1C(=O)c1ccccc1,8.500312917381596
+1229,O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)ccc1F,7.568636235841013
+1230,CN(C)C(=O)c1cccc2[nH]c(-c3ccncc3)nc12,7.246723429815582
+1231,CNCc1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1,7.698970004336019
+1232,FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1,8.769551078621726
+1233,CN1CC(O)(c2ccccc2)Oc2ccccc21,7.301029995663981
+1234,Oc1ccc(Cn2cc[nH]c2=S)cc1Cl,8.700000503883016
+1235,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1P(=O)(O)O,7.288192770958809
+1236,O=C(O)c1cccc(COc2ccc(O)cc2)c1,7.443697499232712
+1237,O=C(O)C1=NN2C(=O)Nc3ccccc3C2C1,7.709965388637482
+1238,O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1,7.496209316942819
+1239,Oc1cc2[nH]c3c(O)c(O)ccc3c2cc1O,7.327902142064283
+1240,CCCOc1ccccc1-c1nc2ncccc2[nH]1,7.958607314841775
+1241,c1ccn2nc3c(NC4CCCCC4)ncnc3c2c1,8.567709925268005
+1242,Cc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12,8.163892030175338
+1243,O=c1c(Br)c[nH]cc1NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1,8.42021640338319
+1244,CC(C)S(=O)(=O)Nc1ccc2nc(N)[nH]c2c1,8.585026652029182
+1245,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1Cl,7.705533773838407
+1246,COc1cc2c3c(c1)C(c1ccccc1)=NCC(=O)N3CC2,7.2839966563652006
+1247,Nc1nccc(-n2ccc3ccc(Br)cc32)n1,8.086186147616283
+1248,CCCOc1nc2c(cnn2-c2ccccc2)c(=O)n1C,8.366531544420413
+1249,CC1(C)C=CC(N)=NC1,7.508638306165727
+1250,CNCc1ccc(-c2cccnc2)o1,8.789146634685107
+1251,O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1nc2ccccc2s1,8.050609993355087
+1252,O=C(O)c1ccnc(-n2[nH]c(-c3ccc(Cl)cc3)cc2=O)c1,9.0
+1253,c1cc2c(cc1C1=NCCN1)Sc1cc(C3=NCCN3)ccc1O2,8.0
+1254,Nc1nccn2c(CCCCO)cnc12,7.301029995663981
+1255,O=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1,8.657577319177793
+1256,O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1,7.327902142064283
+1257,CC(C)c1cc(NS(C)(=O)=O)cc(C(C)C)c1O,6.882728704344236
+1258,CN(C)c1cccc2c1-c1ccccc1C2(O)C(F)(F)F,7.376068782504467
+1259,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,7.657577319177793
+1260,C[C@@H](C(=O)O)[C@H]1CSC(N)=N1,6.522878745280337
+1261,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(F)cc1,7.507239610973162
+1262,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,8.868702203402377
+1263,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,8.928731836586744
+1264,COc1ccc(/C=C2\SC(c3ccc(O)cc3)=NC2=O)cc1,8.931814138253838
+1265,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,8.200659450546418
+1266,COc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1,7.40000018605658
+1267,O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)c1ccccc1,8.886056647693163
+1268,O=C(c1cccc(C(F)(F)F)c1Cl)N1C=Cc2c(ncn2-c2cnccn2)C1,8.38599970540482
+1269,C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O,8.4089353929735
+1270,COc1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1OC,7.104577453960592
+1271,CN1CCC[C@H]1COc1cncc(-c2ccc(F)cc2)c1,8.188424994129406
+1272,CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21,8.619788758288394
+1273,CN(C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1,8.638272163982407
+1274,CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl,8.346787486224656
+1275,Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O,8.853871964321762
+1276,Cc1ccc(-c2ccc(C#N)cc2)n2ncnc12,7.096910013008056
+1277,O=C(O)[C@@H]1C[C@H](CCCc2nn[nH]n2)CCN1,8.040243327009005
+1278,N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1,7.958607314841775
+1279,CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2,7.568636235841013
+1280,O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2)c1,7.698970004336019
+1281,C[C@@H](c1ccccc1)n1cnc2c(N(C)C)ncnc21,8.67778070526608
+1282,Brc1c(NC2=NCCN2)ccc2nccnc12,8.359319846722334
+1283,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,8.756961951313706
+1284,O=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1,7.954246852405859
+1285,N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1,8.259637310505756
+1286,Oc1cc(O)c2c(-c3cc(F)cc(F)c3)c(Br)oc2c1,7.117475462045119
+1287,C#CCN1CCCC(/C=C/c2cc(F)c(F)cc2F)C1,8.658446777890422
+1288,C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21,8.790484985457368
+1289,CC1=C2c3ccc(O)cc3CC2(C(C)C)CCC1=O,8.847711655616944
+1290,O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1,7.733768303310106
+1291,COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1,8.031517051446064
+1292,CCC(C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1,8.920818753952375
+1293,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,8.031517051446064
+1294,CCCc1cc(Cl)ccc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1,8.886056647693163
+1295,O=C(O)c1ccc2c(c1)nc(NCCO)c1ccsc12,8.938296265781759
+1296,CC(=S)Nc1ccccc1,8.387216143280265
+1297,CN(Cc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21,7.872895201635193
+1298,O=C1NC(O)CCN1C1O[C@H](CO)[C@@H](O)[C@H]1F,8.698970004336019
+1299,O=C(Nc1ccccc1F)[C@H]1C[C@@H]1c1cccc(F)c1,6.6777807052660805
+1300,O=C1NCCC(c2[nH]c(NCCO)nc2O)=C2C1=Nc1ccsc12,8.769551078621726
+1301,NC(CF)(CF)c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1,7.823908740944319
+1302,COc1cc(/C=C/C(=O)c2ccccc2)cc(OC)c1OC,7.795880017344075
+1303,C[C@H]1Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2[C@H]1C,8.602059991327963
+1304,COc1ccc(-c2cc(C=O)c(O)c(OC)c2)cc1F,8.995678626217357
+1305,O=C(Nc1nccs1)C1C(=O)N2CCCc3cc(F)cc1c32,8.267606240177031
+1306,COC(=O)c1cccc(C(C)C)c1O,7.403402904373539
+1307,COC(=O)c1c[nH]c2ncc(-c3ccccn3)cc12,8.619788758288394
+1308,COc1ccc2nnc3c(C)nc(-c4ccc(F)cc4C)n3c2n1,8.939302159646388
+1309,CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(F)c(Cl)c1,9.0
+1310,O=C(O)c1ccc(Nc2nc3sc4c(c3c(=O)s2)CCCC4)cc1,7.667561540084395
+1311,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,7.560667306169737
+1312,O=C(c1cccs1)c1c(O)c2ccc(Cl)cc2[nH]c1=O,8.962573502059376
+1313,CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O,7.962573502059376
+1314,CNC(=O)Cc1coc2cc(OCc3cccc(Cl)c3)ccc12,8.508638306165727
+1315,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,8.30539480106643
+1316,Cc1ncc(Cc2csc(CCO)c2C)c(N)n1,6.366531544420414
+1317,COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O,8.292429823902063
+1318,CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1,8.602059991327963
+1319,NC(Cc1ccccc1C(=O)O)C(=O)O,7.096910013008056
+1320,COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1,8.397940008672037
+1321,Nc1nc2ccc(-c3ccc(=O)[nH]c3)cc2s1,8.0
+1322,Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12,8.525783735923746
+1323,C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12,7.200659450546418
+1324,O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1,8.721246399047171
+1325,CC(C)C1(C)CCSC1=O,6.853871964321762
+1326,O=C1c2c(O)cccc2C(SCC(O)CO)c2cccc(O)c21,8.045757490560675
+1327,O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1,8.869666231504993
+1328,O=C(O)[C@@H]1C[C@H]2C[C@H](CSc3nn[nH]n3)CC[C@H]2CN1,7.331303540227835
+1329,O=C(c1[nH]nc2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1,8.540456741719588
+1330,COC(=O)c1cc2ccccc2cn1,7.87942606879415
+1331,NCCCNc1nc(-c2ccccc2Br)cc2ncccc12,7.6020599913279625
+1332,O=C([O-])CC[C@@H](O)C(=O)[O-],5.823908740944319
+1333,CC(C)(C)OC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1,7.130181792020672
+1334,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,7.018181392829336
+1335,O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1,7.366531544420414
+1336,CCN(CC)C(=S)SCC1=CC(=O)c2ccccc2C1=O,8.588380294036769
+1337,NCc1ccc(-c2ccccc2CN)c(Cl)c1,6.301029995663981
+1338,O=C(O)c1cc(-c2ccc3ncccc3c2)ccc1O,7.657577319177793
+1339,CCN1CCc2c1ccc(CC(C)N)c2C,8.1249387366083
+1340,NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21,8.096910013008056
+1341,CCOC(=O)C1Cc2c(sc3ccccc23)CN1,5.824198367151721
+1342,NC(=O)c1cccc(Cn2ccc3cc(C(=O)NO)ncc32)c1,5.764471553092451
+1343,O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1Cl,8.221848749616356
+1344,Oc1cccc2c1-c1cncn1C2,8.508638306165727
+1345,CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,8.67778070526608
+1346,O=C1NC(=O)c2c1cc(-c1ccccc1)c1[nH]c3ccc(O)cc3c21,8.3952772771409
+1347,CCC1CCCCC1=O,5.920818753952375
+1348,CN(CCc1c[nH]c2ccccc12)C(=O)c1cccc(F)c1,6.116338564846382
+1349,COc1ccccc1-c1nnc(Cn2nnc3ccccc32)o1,8.494850021680094
+1350,CN(C)c1ccc(C(O)CC(=O)NO)cc1,8.146910470148134
+1351,CN(C)C(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12,7.0
+1352,CN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21,5.663000235639472
+1353,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,8.561615892965285
+1354,CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1,8.800000874803203
+1355,COc1ccc2c(c1)C1(CC1CNC(C)=O)C(=O)N2C,8.292429823902063
+1356,Oc1c(Cl)cc(-c2cc3cccc(O)c3o2)c2cccnc12,8.681936665037238
+1357,CN(C)CCCNCc1ccc(Cl)c(Cl)c1,5.8297382846050425
+1358,CC1CCCC(C)N1C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],7.349999603463148
+1359,CC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc21,7.767003889607846
+1360,CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12,7.638272163982407
+1361,CCc1nccc2c1[nH]c1ccccc12,6.602019459067794
+1362,O=C(CNC(=O)c1cc2c(cn1)[nH]c1ccccc12)NO,8.209714835966759
+1363,O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1,6.9694002780340485
+1364,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1,6.7447274948966935
+1365,O=C(N/N=C/c1ccccc1F)c1cc2ccccc2oc1=O,8.958607314841775
+1366,CS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O,7.987162775294828
+1367,O=C(NO)c1ccc(CNc2cccc3ncccc23)cc1,8.998266287190999
+1368,c1ccc2c(c1)[nH]c1c2ccc2[nH]c3ccccc3c21,8.710001024518515
+1369,O=C(Nc1cc(F)ccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32,9.0
+1370,COc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,8.920001601921648
+1371,O=c1cc(C2=CCNCC2)s[nH]1,8.397940008672037
+1372,CC(C)c1cccc(C(C)C)c1O,7.948076083953893
+1373,COc1ccc(OC)c(C(O)C(C)N)c1,6.769551078621726
+1374,CC1(C)N=C(N)N=C(N)N1Cc1ccc(Cl)cc1,7.52432881167557
+1375,CC(C)Cn1cc(C(=O)C(F)F)cn1,8.459045191073868
+1376,COc1cccc(/C=C2\SC(=O)N(CCN)C2=O)c1,7.084494638245624
+1377,O=C(COc1ccc(/C=C/C(=O)C(F)(F)F)cc1)Nc1ccccc1,8.657577319177793
+1378,Nc1nc(Cl)c2ncn([C@@H]3C[C@H]4C[C@@H](C(=O)O)O[C@H]4C3)c2n1,7.376750709602099
+1379,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,8.425968732272281
+1380,N[C@H](C(=O)O)C(NS(=O)(=O)c1cc(F)c(F)cc1F)C(=O)O,7.989884572889136
+1381,O=c1[nH]cnc2cnccc12,7.581698708680254
+1382,Cc1cc(Nc2ccc(O)c([N+](=O)[O-])c2)nc(-c2ccccc2)n1,7.798602875679548
+1383,CC(C)(C)n1cnc2c(N)ncnc21,7.991399828238082
+1384,COc1ccc2nc(/C=C/c3ccccc3)[nH]c(=O)c2c1,8.698970004336019
+1385,COc1cc2nc(C)nc(-c3cc(O)cc(O)c3)c2cc1OC,8.698970004336019
+1386,COc1cccc(-c2csc(N/N=C/c3ccco3)n2)c1,8.168770306132936
+1387,COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1OC,6.370182803981484
+1388,COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1OC,8.3767507096021
+1389,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2cc(Cl)ccc2[nH]1,7.247951552180561
+1390,O=C(OCc1ccccc1)c1ccccc1,7.045757490560675
+1391,O=C(OC1CCCCC1)c1cccc(=S)[nH]1,7.060480747381382
+1392,CCn1c2ccccc2c2c(N)c(C(=O)OC)c(C)nc21,8.229147988357855
+1393,COc1cccc(-c2cc(=O)c3cc(N)ccc3[nH]2)c1,8.060480747381382
+1394,CCc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F,8.140261433802854
+1395,Cc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1C,8.756961951313706
+1396,O=C1NCC=CCN1[C@H]1O[C@H](CO)[C@@H](O)C1(F)F,8.791558643561432
+1397,C/C=C/c1cncc(-c2ccc(C(C)C(=O)O)cc2)c1,7.809668301829708
+1398,CC(C)C1(C(C)C)CCSC1=O,7.130768280269024
+1399,CN1C(=O)CN=C(c2ccccc2F)c2ccccc21,7.376750709602099
+1400,N#CCNC(=O)/C(C#N)=C/c1ccc(O)cc1,6.204119982655925
+1401,Cn1cccc1C(=O)NCc1cnc(C(=O)NO)s1,7.920818753952375
+1402,COc1ccc2cccc(CCNC(=O)CBr)c2c1,8.928117992693874
+1403,Clc1ccc(-n2cnc(Cl)c2-c2ccccc2)cc1,9.0
+1404,C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O,8.568636235841012
+1405,O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br,7.673459331483438
+1406,Nc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1,8.840132152907433
+1407,CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1,7.200659450546418
+1408,O=Cc1cc2ccccc2s1,8.698970004336019
+1409,COC(=O)CCCOc1ccc2nc3c(cc2c1)[nH]c(=O)n3C,8.698970004336019
+1410,CCCC(CCC)C(=O)NO,6.468521082957745
+1411,Fc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,8.397940008672037
+1412,COc1cccc(Nc2nc(C#N)nc(N3CCOCC3)n2)c1,8.638272163982407
+1413,N[C@@H](CCc1nn[nH]n1)C(=O)O,8.7956086680807
+1414,Oc1cccc2c1CCC1NCCCC21,8.1249387366083
+1415,CCCC1(c2ccncc2)CCC(=O)NC1=O,8.221848749616356
+1416,N#Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,8.327902142064282
+1417,O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccccc12,7.721246399047171
+1418,O=S(=O)(Nc1cc(-c2ccc3nccnc3c2)cnc1Cl)c1ccc(F)cc1,8.838631997765026
+1419,N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc2ccccc12,8.468521082957745
+1420,CN(C)c1ncnc2c1ncn2Cc1ccccc1Cl,7.8880237729807945
+1421,Nc1ccccc1-c1nnc(C(=O)NCc2csc(-c3cccs3)n2)o1,8.698970004336019
+1422,O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cnc[nH]1,8.0268721464003
+1423,CN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1,8.792904459580782
+1424,N#Cc1ccc(Nc2nc(N)c(C(=O)c3cccnc3)s2)cc1,8.55284196865778
+1425,N[C@H](Cc1o[nH]c(=O)c1Br)C(=O)O,7.494850021680094
+1426,CCCN(c1ccncc1)n1cc(C)c2ccccc21,7.5376020021010435
+1427,Oc1ccccc1/C=C/c1cc(O)c(F)c(O)c1,6.017728766960431
+1428,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,8.800000874803203
+1429,Nc1nc(Nc2ccccc2)nc2nc[nH]c12,8.0
+1430,Nc1scc2c1c(Nc1ccc(S(N)(=O)=O)cc1)nc1ncnc(N)c12,7.440093374963888
+1431,Oc1cccc(-c2ccc3ccccc3c2)c1,8.646468440922238
+1432,O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1cc(F)ccc1F,8.365522729839268
+1433,O=C1CNCC2=C1C(c1ccccc1F)c1cn[nH]c1N2,8.008773924307505
+1434,O=C(c1ccccc1O)c1coc2ccc(O)cc12,7.146301788223826
+1435,Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1,6.22767829327708
+1436,N#Cc1ccc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1,8.250263684430939
+1437,CCCC(CCC)C(=O)NCCSS(C)(=O)=O,7.756961951313706
+1438,CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,7.995678626217358
+1439,N[C@@H](C[C@@H](CO)C(=O)O)C(=O)O,6.511288567880362
+1440,CN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1,8.728623128105925
+1441,Cc1c(Cl)cc2c(c1C)O[C@@H](C(F)(F)F)C(C(=O)O)=C2,7.0
+1442,Cc1cccc2c(C)cccc12,7.376750709602099
+1443,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1,8.148741651280925
+1444,OCc1cc2c(cn1)[nH]c1ccccc12,8.832682665251824
+1445,CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2,8.037723311071346
+1446,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,7.343901797987168
+1447,Oc1ccccc1Cc1ccccc1O,7.0
+1448,CCCC(=O)n1nc(C(=O)OCC)c2ccccc21,7.853871964321762
+1449,CC1(CC(=O)O)CSC(N)=N1,6.522878745280337
+1450,CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO,8.0
+1451,CCCNc1cnn(C2CCCCC2)c(=O)c1Cl,8.0
+1452,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,8.508078287413849
+1453,CN(C)CCN(Cc1cccs1)c1ccccn1,8.856672870007953
+1454,CNCc1ccc(-c2cccc(Cl)c2)c(Cl)c1,6.301029995663981
+1455,O=C(CNc1ccc(Cl)cc1Cl)NO,7.179798540514359
+1456,O=C(O)CCC(=O)Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1,8.008773924307505
+1457,Cn1c2ccccc2c2c3[nH]c4ccccc4c3ncc21,8.934209350793385
+1458,COc1ccc(Nc2nc(-c3ccccc3F)no2)cc1,8.958607314841775
+1459,CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1cccc(Cl)c1F)C2=O,8.013228265733755
+1460,O=C(N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O)c1ccccc1Br,7.546681659952962
+1461,C#Cc1ccc(NC(=O)OCCC(C)(C)C)cc1,7.464705879957229
+1462,Oc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cc1,8.345919764693429
+1463,CC(C)OC(=O)/C=C\c1nc(-c2cccc(F)c2)n[nH]1,9.0
+1464,COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1[N+](=O)[O-],8.958607314841775
+1465,CS/C(=C/C(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2s1,7.691862621361961
+1466,O=C(CCCc1ccccc1)Oc1ccc(-c2cssc2=S)cc1,6.746177561291927
+1467,Cc1cc(S(=O)(=O)Nc2nc3scc(C)c3c(=O)n2N)c(S)cc1Cl,7.0915149811213505
+1468,O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F,8.8153085691824
+1469,O=C(CO[C@@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO,7.500312917381596
+1470,CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1O,8.492144128304169
+1471,Oc1ccc(CCc2cccc(Br)c2)c(O)c1O,7.2839966563652006
+1472,CC(C)c1cc(N(C)C)cc(C(C)C)c1O,8.244125144327509
+1473,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,5.689306687656639
+1474,Cc1nc2c(N)ncnc2n1-c1ccccc1,7.785156151952302
+1475,COCCOc1ccc(-c2ccc3nc(N)sc3c2)cn1,8.499999678657066
+1476,COc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)cc1,7.3979400086720375
+1477,COc1ccc(O)c(C(=O)c2coc3ccc(O)cc23)c1,7.345823458122039
+1478,Cc1cnc2c(C(=O)NC(C)c3ccccc3)cnn2c1,7.552841968657781
+1479,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,6.76598918241282
+1480,COc1ccc2cc(O)c(C(=O)Nc3ncc(Cl)s3)cc2c1,7.229147988357855
+1481,O=C(O)[C@@H]1CCNC[C@@H]1O,7.920818753952375
+1482,O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,7.0
+1483,CCCn1cnc2c1c1nccn1c(=O)n2CCC,7.853871964321762
+1484,Cc1cc(C)c2[nH]ccc2c1NC1=NCCN1,8.18045606445813
+1485,CCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,7.431798275933005
+1486,O=c1c(Cc2ccc(O)cc2)coc2cc(O)ccc12,7.218316415492649
+1487,CC1(C)CC2=NCCN2C1,7.266000713461613
+1488,CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(C#N)cc1,8.823908740944319
+1489,O=C(O)CNc1cc(Cl)cc(Cl)c1,7.309803919971486
+1490,Nc1nc(N)c2c(CCCc3ccccc3)c[nH]c2n1,8.067744959692892
+1491,CC(C)CC(Cc1ccccc1Br)C(=O)NCC#N,8.628562682595899
+1492,c1ccc(Cn2cnc(-c3cccnc3)c2)cc1,7.570247719997592
+1493,N#Cc1ccccc1SC1=C(O)CC(c2ccccc2Cl)CC1=O,8.18045606445813
+1494,Cc1[nH]nc2c1N=C(c1ccc([N+](=O)[O-])cc1)CNC2=O,7.515700160653214
+1495,Cn1cc(C(=O)/C=C/c2ccccc2)cc1/C=C/C(=O)NO,9.0
+1496,CN(C)c1ccc(/C=C/c2ccc(C(=O)NO)o2)cc1,7.306273051076353
+1497,Nc1nc(N)c2nc(Nc3ccccc3)ccc2n1,8.816445466381138
+1498,Fc1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1,8.1249387366083
+1499,CCCCOc1ccc(-c2ccn[nH]2)cc1,7.151195298948196
+1500,O=C(NCc1ccccc1)c1ccccc1-c1ccccc1,8.1249387366083
+1501,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,7.769551078621726
+1502,NC1=N[C@@]2(c3cc(F)ccc3F)CO[C@@H](C3CC3)C[C@H]2CS1,8.847711655616944
+1503,NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1,8.568636235841012
+1504,O=C(Nc1ccccc1)c1cc2cc(Br)ccc2oc1=O,7.619788758288394
+1505,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,7.679978409630407
+1506,CSc1ccccc1-c1nc(SCC(=O)O)n[nH]1,7.130181792020672
+1507,COc1cccc(Nc2nc(N)nc3[nH]c4cccc(Cl)c4c23)c1,7.296708621881338
+1508,O=C(c1coc(-c2ccc(Cl)cc2)n1)n1cccn1,8.275724130399212
+1509,CCCN1CCOC(c2cccc(OC)c2)C1,9.0
+1510,O=C(c1ccccc1)c1ccc(OC(=O)C2CC2)cc1,8.853871964321762
+1511,COc1ccc(CNC(=S)P(=O)(O)C(C)N)cc1,8.950781977329818
+1512,C[C@H](Nc1ncc(C(=O)NO)cn1)c1ccccc1,8.269823575836519
+1513,O=C(c1ccc(-c2ccc(F)cc2)cc1)c1cc(=O)n(O)c(=O)[nH]1,8.173925197299173
+1514,CCc1ccc(Cc2cnc(N)nc2N)cc1CC,6.920818753952375
+1515,CCNc1ncnc2c1ncn2Cc1ccccc1,7.721246399047171
+1516,CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21,8.785156151952302
+1517,Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1,8.71669877129645
+1518,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,8.481486060122112
+1519,O=[N+]([O-])c1ccc(/C=C/c2cc(O)cc(O)c2)cc1,8.657577319177793
+1520,N#Cc1cc(C23CO[C@@H](CO)C[C@H]2CSC(N)=N3)c(F)cc1F,8.255707016877324
+1521,CCCCN1CC(O)C(O)C(O)C1,6.275724130399211
+1522,Cc1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O,8.568636235841012
+1523,Cc1ccc(C2N(C)Cc3cc(O)ccc3N2C)cc1,7.645891560852599
+1524,Nc1nc2c(c(=O)[nH]1)-c1cc(O)ccc1CC2,8.075720713938118
+1525,Cn1cnc2cc(NCc3ccco3)ccc21,8.6903698325741
+1526,Cc1cc(/C=C2/CCNC2)on1,8.482804102050025
+1527,NC(Cc1ccnn1O)C(=O)O,6.366531544420414
+1528,O=C(Nc1ccccc1Br)c1ccc(N(CCCl)CCCl)cc1,8.002176919254275
+1529,CNC(=O)C(=O)c1c(O)c(=O)[nH]c2cc(Cl)cc(Cl)c12,8.42021640338319
+1530,OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O,7.1938200260161125
+1531,Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl,8.136677139879543
+1532,Brc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1,7.617982957425132
+1533,Cc1cnccc1NC(=O)C1=C(O)CCn2c1nc1ccccc12,8.019996628416253
+1534,O=C(Cc1nc(-c2ccc(Cl)cc2)cs1)NCc1ccccc1,5.97469413473523
+1535,O=C(CN1CCCCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2,8.892790030352131
+1536,COc1cc2ncc3cnc4ccccc4c3c2cc1OC,8.127843727251706
+1537,O=C(/C=C/c1ccco1)c1ccc(F)cc1,8.115204636051018
+1538,O=S(=O)(Nc1ccccc1F)c1ccccc1C(F)(F)F,8.442492798094342
+1539,O=C1CN2Cc3cc(OCCn4ccnc4)ccc3N=C2N1,8.698970004336019
+1540,Nc1n[nH]c(N)c1N=Nc1ccccc1O,8.602059991327963
+1541,O=C(Cc1ccccc1)Nc1ccc2nc[nH]c2c1,7.045757490560675
+1542,O=C(Nc1ccc(F)cc1F)C1C(=O)N2CCCc3cc(F)cc1c32,8.522878745280337
+1543,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1,8.721246399047171
+1544,CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O,6.5376020021010435
+1545,Cc1cc2ccnc(NC3CCNCC3)c2[nH]c1=O,7.847129418623137
+1546,O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Cl)c2)c1,8.453457336521868
+1547,O=C(O)c1cc(S(=O)(=O)O)ccc1O,6.5376020021010435
+1548,NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(CCC(=O)O)o1,8.229147988357855
+1549,N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)c(F)c1,7.4699284311626215
+1550,CCn1c(=O)sn(C(C)C)c1=O,7.455931955649724
+1551,Nc1nc2c(c(=O)[nH]1)N=C(Cc1ccccc1)CO2,7.552841968657781
+1552,N#Cc1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12,8.0
+1553,O=C(NCCO)c1cnc2c3c(cccc13)-c1ccccc1C2=O,7.744968836654449
+1554,O=C1NC(=S)S/C1=C\C1CCCCC1,7.292429823902063
+1555,NCCCSCCCN,7.080921907623926
+1556,COn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21,8.30189945437661
+1557,Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl,8.4089353929735
+1558,CCC1Oc2c(Cl)cc(Cl)cc2C2CC(C)=NN2C1=O,8.330683119433887
+1559,C=CCNC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C,6.826813731587726
+1560,O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO,8.80799040734633
+1561,CCCc1cc(-c2nc(-c3ccc(OC)cc3)cs2)ccn1,7.886056647693163
+1562,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)cc2)n1,7.396855627379818
+1563,NN1C(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c2C1=O,8.236572006437063
+1564,CN(c1ccncc1)n1ccc2cc(Br)ccc21,8.449771646944907
+1565,N#CCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1,7.5718652059712115
+1566,CC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,7.7447274948966935
+1567,CC(C)C1C(=O)N(O)C(=O)c2ccccc21,7.449771646944906
+1568,Cc1sc2nc(-c3cc(O)ccc3O)[nH]c(=O)c2c1C,8.031517051446064
+1569,CC(C)(C)c1ccc(-c2nc(C(N)=O)c(N)o2)cc1,8.200659450546418
+1570,NCc1cc(Br)ccc1OCc1ccc(Cl)cc1,8.769775948089478
+1571,O=C(O)Cc1nn(Cc2cc3cc(Br)ccc3s2)c(=O)c2ccccc12,9.0
+1572,COc1ccc2c(c1)CNc1c(Nc3ccc(Cl)cc3)ncnc1O2,8.236572006437063
+1573,COc1ccc(-c2ccc(O)cc2)cc1,8.619788758288394
+1574,COC(=O)Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21,8.301029995663981
+1575,Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1,7.0
+1576,Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C,9.0
+1577,N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)s1)c1nc2ccccc2s1,8.24184537803261
+1578,CSc1nc(O)c(/C=C2\C=Nc3ccc(Br)cc32)[nH]1,8.057991946977687
+1579,Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1,7.863279432843593
+1580,NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)cc1,7.995678626217358
+1581,C/C(=C\c1ccc(O)cc1)c1cc(O)cc(O)c1,8.721246399047171
+1582,O=c1ssc(=O)n1-c1ccccc1,7.920818753952375
+1583,N#CCCNCCCCCCCN=C(N)N,7.017728766960431
+1584,CN(C)c1ncnc2c1nc(Br)n2Cc1ccccc1,8.521917124581742
+1585,Cc1ccnc2[nH]c(-c3ccc(Cl)cc3)cc(=O)c12,8.318758762624412
+1586,O=C(NO)c1cccc(NC2CCCCC2)c1,8.440046717732498
+1587,Clc1ccc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cc1,8.034798298974088
+1588,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,8.022276394711152
+1589,N[C@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,7.204815410317576
+1590,O=C(/C=C/c1cccnc1)c1cccc2ccccc12,8.221848749616356
+1591,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1-c1cccs1,8.008773924307505
+1592,CCc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12,8.698970004336019
+1593,CCO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O,7.301029995663981
+1594,O=C1NCCOC1Cc1cccc(C(F)(F)F)c1,8.187086643357144
+1595,CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21,8.782516055786093
+1596,O=C1CC2CCc3nn4ccccc4c3C2=NN1,8.154901959985743
+1597,Oc1cc2ccccc2cc1Cc1ccccc1,7.455931955649724
+1598,CS(=O)(=O)Nc1cc(-c2cnc(N)nc2)cnc1Cl,8.800000874803203
+1599,O=C(/C=C/c1ccccc1)N/N=C/c1ccccc1O,7.282329496997738
+1600,COc1ccc2c(CN(C)C)cc(=O)oc2c1,7.129596094720973
+1601,O=C(O)C(=O)c1c(O)c(=O)[nH]c2ccccc12,8.744727494896694
+1602,CC[C@H]1NC[C@H](O)[C@@H]1O,6.045757490560675
+1603,FC1CCc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc21,8.537602002101044
+1604,N#Cc1ccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)cc1,9.0
+1605,O=c1[nH]c2c(O)cccc2n1-c1nc2ccccc2[nH]1,7.6777807052660805
+1606,O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1,7.489454989793388
+1607,O=S(=O)(c1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21,6.6020599913279625
+1608,Cc1[nH]ncc1-c1cc2nc(CN3CC[C@H](F)C3)[nH]c(=O)c2s1,8.346787486224656
+1609,Cn1cc(NC(=O)c2cccc(-c3ccnc(N)c3)n2)c(C(N)=O)n1,7.6020599913279625
+1610,N#CC1=Cc2ccccc2CC=C1,8.238824186844269
+1611,O[C@H]1CCOc2ccccc21,6.285670240254767
+1612,CN(c1ccccc1)c1nc(Cl)nc2ccccc12,8.397940008672037
+1613,O=C(O)c1cc2ccc([N+](=O)[O-])cc2[nH]c1=O,8.886056647693163
+1614,COc1cccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c12,8.638272163982407
+1615,CC(c1cccc(O)c1)n1cnc2c(=O)[nH]cnc21,8.657577319177793
+1616,COc1cc2ccc(=O)oc2cc1O,6.773142429711276
+1617,CCCCc1sc(-c2ccccc2)nc1O,7.7447274948966935
+1618,N#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1,7.461175011062096
+1619,CCCNC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21,8.899629454882437
+1620,Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc2n1,9.0
+1621,O=C(N/N=C/c1ccccc1O)Nc1ccncc1,6.609418121449565
+1622,CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21,8.657577319177793
+1623,Oc1cccc(Nc2ncnc3ccc(-c4ccccc4)cc23)c1,8.178028182357957
+1624,O=C(CCCCCCC(=O)Nc1ccccc1)NO,8.211124884224583
+1625,CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(Cl)cc2)cc1,7.494850021680094
+1626,O=c1c2cccnc2ncn1Cc1nnc(CCc2ccc(Cl)cc2)o1,8.661543506395395
+1627,c1ccc(CNc2nc(-c3ccncc3)nc3ccsc23)cc1,8.769551078621726
+1628,O=S(=O)(Nc1ccc(-c2nnco2)cc1)c1cc(Cl)cc(Cl)c1,8.61261017366127
+1629,O=C1NC(=O)C2C=CNC2N1,7.518557371497695
+1630,Oc1ccc(/C=N/NC(=S)Nc2cccc(O)c2)cc1,7.544000082581728
+1631,[N-]=[N+]=Nc1ccc(C(N)=NCCCC(=O)O)cc1,8.045757490560675
+1632,Nc1ncc(NCc2cccc3ccccc23)c(N)n1,8.229147988357855
+1633,CNC(=O)C(=O)c1c(O)c(=O)[nH]c2cc(Cl)cc(Cl)c12,8.42021640338319
+1634,Oc1ccc(-c2csc(Nc3ccccc3O)n2)c(O)c1,7.698970004336019
+1635,O=c1[nH]c(/C=C/c2ccccc2)nc2ccccc12,7.958607314841775
+1636,O=C(CNc1ccccc1)N/N=C/c1ccncc1,8.744727494896694
+1637,COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O,8.397940008672037
+1638,CC(=O)N1CCc2c(c(=O)[nH]c3onc(C)c23)C1,8.85078088734462
+1639,O=C(/C=C/c1cccs1)c1cc(O)c(O)c([N+](=O)[O-])c1,7.201349354554731
+1640,Cc1cc2ccnc(NCCCN(C)C)c2[nH]c1=O,7.200000237109354
+1641,Cn1c(=O)[nH]c2ccc(OCc3ccc(Cl)cc3)cc21,7.248720896016658
+1642,Nc1ncnc2c1nc(-c1ccccc1)n2-c1ccccc1,7.785156151952302
+1643,COc1ccnc(CCc2nc3nc(OC)ccc3[nH]2)c1,7.0
+1644,Cc1ccc2nc(/C=C/c3ccccc3)[nH]c(=O)c2c1,8.698970004336019
+1645,NC(=O)c1cc2c(Sc3ccccn3)cncc2s1,7.187086643357144
+1646,CCOC(=O)COc1cc(C(=O)O)c(O)c2ccccc12,7.031517051446065
+1647,Cc1nnc(C(CC(=O)O)c2cccc(-c3ccncc3)c2)o1,7.6595558851598815
+1648,Cc1ccncc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1,8.753255290276158
+1649,O=C(O)c1cnn(-c2ccc(COCc3cccc(Cl)c3)cn2)c1,8.769551078621726
+1650,CC(NC(C)(C)C)C(=O)c1cccc(Br)c1,8.21824462534753
+1651,CC(C)[C@H](N)C(=O)NCC(=O)O,5.95999928552668
+1652,CC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O,7.397831448621003
+1653,CCOC(=O)c1sc(-c2ccnc(N)c2)nc1-c1ccccc1,7.701146923590294
+1654,S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,8.443697499232712
+1655,Fc1ccc(C2(c3ccc(F)cc3)CN=C(c3cnccn3)N2)cc1,8.468521082957745
+1656,Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O,7.721246399047171
+1657,O=S(=O)(Nc1ccncc1NC1CCCCCC1)C(F)(F)F,8.790484985457368
+1658,COc1cccc2c1CCC1C(c3ccncc3)C21,8.474955192963154
+1659,COc1cccc(-c2cc3nccnc3[nH]2)c1,8.497417217441038
+1660,CCOC(=O)c1c(N)sc(-c2ccc(OC)cc2)c1C,8.065501548756432
+1661,CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1,7.4089353929735005
+1662,N=C(COS(=O)(=O)[O-])C(=O)[O-],6.3585258894959
+1663,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,7.40000018605658
+1664,O=C(O)C1CN(c2cccc(P(=O)(O)O)c2)CCN1,7.080921907623926
+1665,O=C(O)[C@H]1C[C@@H]1c1nc2sc3c(c2c(=O)[nH]1)CCC3,8.187437059891643
+1666,O=C1CC(c2ccc(O)cc2O)Oc2cc(O)ccc21,7.248720896016658
+1667,COC(=O)C1NCCc2c1[nH]c1ccc(OC)cc21,7.327902142064283
+1668,Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CNC1,8.939302159646388
+1669,OCc1cc2c(cn1)[nH]c1ccccc12,8.832682665251824
+1670,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,7.9446216686249995
+1671,Nc1nc(OCCc2ccccc2)c2[nH]cnc2n1,7.187086643357144
+1672,Oc1c(Cc2ccccc2)cccc1Cc1ccccc1,7.2839966563652006
+1673,CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,8.698970004336019
+1674,O=Cc1cccc(OCc2ccccc2)c1,8.707743928643524
+1675,COc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1,8.31695296176115
+1676,CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1,8.207608310501746
+1677,CC(CCn1cnc2ccc(Cl)cc2c1=O)n1ccnc1,8.096910013008056
+1678,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,6.795880017344075
+1679,CC(C(=O)N(C)O)c1ccc2c(c1)C(=O)c1ccccc1CO2,8.886056647693163
+1680,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,8.823908740944319
+1681,Cc1cc(N2CCCCC2)nc2ccccc12,8.749579997691106
+1682,O=C(OCCCCOc1ccccc1)c1cccc(=S)[nH]1,7.107905397309519
+1683,Nc1nccc(-n2ccc3ccc(F)cc32)n1,7.468521082957745
+1684,COc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1,8.55284196865778
+1685,N#Cc1c[nH]c2cc(OCc3ccccc3)ccc12,7.1438755557577
+1686,O=c1cc(S)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,5.774690718274137
+1687,C=Cc1cccn1N(C)c1ccncc1,7.872895201635193
+1688,COc1cccc(C(=O)Nc2nc(C)cs2)c1,8.040958607678906
+1689,COc1ccc(S(=O)(=O)CCC(C)S)cc1,8.096910013008056
+1690,COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12,8.431798275933005
+1691,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,7.620042170655299
+1692,Nc1ccc(-c2cc(=O)c3cc(N)c(O)c(N)c3o2)cc1,6.122628654130226
+1693,CCCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2,7.609064892896621
+1694,O=c1cc(-c2ccc(F)cc2)oc2ccc3ccccc3c12,7.9051796196452
+1695,O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl,4.0
+1696,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,8.89636729479026
+1697,Cc1cccc([N+](=O)[O-])c1N=Cc1coc2ccccc2c1=O,6.318568800339801
+1698,c1ccc(-c2ccccc2OCC2=NCCN2)nc1,8.689999562814496
+1699,CCOC(=O)CCn1cc(C(C)=O)c2ccccc21,7.402853512166304
+1700,N#Cc1cnc(Nc2ccccc2)nc1-c1ccccc1,9.0
+1701,Clc1ccc(SSc2nccs2)cc1,8.987765543582988
+1702,O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1,8.823908740944319
+1703,c1ccc(CNc2nc(-c3cccnc3)nc3ccsc23)cc1,7.853871964321762
+1704,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,8.397940008672037
+1705,NC(=O)c1n[nH]nc1-n1nnc2cc(C(F)(F)F)ccc21,7.430000267796054
+1706,Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1,7.730487055782084
+1707,COC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1CN(C)CC2,7.356547323513812
+1708,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,8.886056647693163
+1709,Cc1nc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N,7.714442690992226
+1710,COC(c1ccccc1)C1OC1c1ccccc1,7.468521082957745
+1711,O=C(O)/C=C/c1ccc(O)c(O)c1,7.045757490560675
+1712,CCOC(=O)c1cc2c(cn1)sc1ccccc12,8.818407918514174
+1713,COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(Br)cc1)C2,7.346787486224656
+1714,Fc1ccc(Br)c(F)c1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21,7.651695136951839
+1715,COc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1,8.296708621881338
+1716,CCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1,7.259637310505756
+1717,O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccc(Cl)cc12,7.7447274948966935
+1718,Oc1cc2[nH]c3c(O)c(O)cc(Br)c3c2cc1O,7.769551078621726
+1719,Cc1cc(C=O)cc(C)c1OP(=O)(O)O,5.301029995663981
+1720,Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12,9.0
+1721,COc1cc(C=O)ccc1O,7.806875401645538
+1722,CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1,8.0
+1723,N#Cc1cccc(Nc2ncnc3ccc(F)cc23)c1,8.863279432843592
+1724,C#CCOC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O,8.045757490560675
+1725,Cc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,8.1249387366083
+1726,Cc1cccc(-c2[nH]nc3ncnc(N)c23)c1,8.244125144327509
+1727,CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,7.7594507517174005
+1728,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,7.443697499232712
+1729,c1ccc2cc(-c3ccnn3-c3ccncc3)ccc2c1,7.377785977033705
+1730,Cc1sc(N=C(N)N)nc1-c1c[nH]c2ccccc12,8.119186407719209
+1731,O=C(O)c1ccnc(-n2nccc2CCc2ccccc2)c1,9.0
+1732,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,7.3979400086720375
+1733,C[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O,8.712198270069774
+1734,COc1ccc2nc(-c3ccccc3)c(=O)n(CC(=O)O)c2c1,8.27523275435369
+1735,Brc1ccc2[nH]ncc2c1,7.431798275933005
+1736,O=c1nc(N2CCOCC2)cc(NCc2cccc(Cl)c2Cl)[nH]1,7.0
+1737,Cc1cccc(N2C(=O)C=CC2=O)c1,8.560667306169737
+1738,O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO,8.80799040734633
+1739,CC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21,8.508638306165727
+1740,CC(C)OC(=O)/C=C/Cn1cnc(-c2cccc(Cl)c2)n1,9.0
+1741,CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2Cl)ccc1O,7.991399828238082
+1742,c1cncc(-c2ccc3cccc4c3c2CC4)c1,8.610479534153622
+1743,CCc1c(C)nc2ncnn2c1Nc1ccc(OC(F)(F)F)cc1,8.498940737782249
+1744,N=C(N)CCN1c2ccccc2Sc2ccc(Cl)cc21,6.512861624522813
+1745,CC(C)OC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N,7.6777807052660805
+1746,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,8.232473100591617
+1747,O=C(O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O,8.349692476868064
+1748,CN(C)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1,7.9714287473074625
+1749,Cc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1,8.97469413473523
+1750,CCN(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1,7.602029591778201
+1751,Cn1cc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1,7.603800652904264
+1752,COc1cc(/C=C\c2ccc(Cl)c(N)c2)cc(OC)c1OC,8.520000247408364
+1753,C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1,7.504455662453552
+1754,N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,8.0
+1755,O=[N+]([O-])/C=C/c1ccc(Br)o1,7.592609095529268
+1756,O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1,8.847711655616944
+1757,COc1ccc2c(c1)[nH]c1c(C)nccc12,7.455931955649724
+1758,CSc1cccc2[nH]cc(CCN(C)C)c12,6.82102305270683
+1759,Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc1/C=C/C(=O)NO,7.531652669587842
+1760,Cc1ccccc1-c1cc(-c2cn[nH]c2-c2ccccn2)ccn1,8.400007822415901
+1761,N#CC(=C1/Nc2ccccc2S1)/C(C#N)=C1\Nc2ccccc2S1,7.371611069949688
+1762,Cn1c2ccccc2c2c1cnc1c3ccccc3n(C)c12,8.71712573575391
+1763,O=c1cc(Sc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O,8.10790539730952
+1764,CCCS(=O)(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,8.173277479831007
+1765,Oc1cccc(O)c1-c1cnc[nH]1,8.275724130399212
+1766,Nc1ccccc1S(N)(=O)=O,8.578396073130168
+1767,c1n[nH]cc1-c1cnc2ncc(-c3cn[nH]c3)n2c1,8.301029995663981
+1768,NC(=O)c1ccc(NCc2cccc(Cl)c2)c2cncnc12,7.920818753952375
+1769,C#Cc1ccc(CNC(=O)c2cc(C(=O)CCl)cn2C)cc1,7.356547323513812
+1770,CCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,7.0655015487564325
+1771,O=C(N/N=C/c1ccc(O)cc1)c1nc2ccccc2[nH]1,7.614393726401688
+1772,O=C1C=CC(=O)N1c1ccc(O)cc1,7.889410289700751
+1773,c1ccc(Nc2ncc(-c3ccccc3)o2)cc1,8.522878745280337
+1774,N#Cc1cnn(C(=NC2CCCC2)C(=O)c2ccc(Br)cc2)c1N,8.531652669587842
+1775,N#CN=C1SCCN1Cc1ccc(Cl)nc1,6.920818753952375
+1776,O=C(O)c1ccnc(-n2nccc2-c2ccc(Br)cc2)c1,9.0
+1777,O=c1[nH]c2cc3ccccc3cc2[nH]c1=O,7.795880017344075
+1778,N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,6.2076083105017466
+1779,COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1,8.455931955649724
+1780,CC(=O)NCCCCC(N)C(=O)N1CCCC1,8.0
+1781,CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,8.0
+1782,C[C@@H](O)c1ccc2ccccc2c1,7.102372908709558
+1783,Fc1ccccc1CSc1nnc(-c2cnccn2)n1-c1ccccc1,7.753255290276159
+1784,O=c1[nH]oc2c1CNCC2,6.795880017344075
+1785,CN1C(C(=O)N/N=C/c2ccccc2)=C(O)c2ccccc2S1(=O)=O,7.675717544702307
+1786,Cc1cccc(Nc2ccccc2C(=O)O)c1C,7.2441251443275085
+1787,O=S(=O)(Nc1ccc(O)c(-c2ccccc2O)c1)c1cc(Cl)ccc1Cl,7.7121982700697735
+1788,O=C(O)c1cc2cc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2cc1O,8.013228265733755
+1789,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,8.65091683122041
+1790,Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12,7.443697499232712
+1791,O=C(O)Cc1ccc(S(=O)(=O)NCC(=O)NO)cc1,8.298432014944073
+1792,N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O,7.511288567880362
+1793,C[C@]12N[C@H](Cc3cc4ccccc4cc31)c1ccccc12,7.050609993355087
+1794,COc1cc(OC)cc(C(=O)On2nnc3ccccc32)c1,7.213958789757446
+1795,COc1ccccc1N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,8.00436480540245
+1796,Cc1ccc2oc(-c3ccc(C(C)C)cc3)c(O)c(=O)c2c1,7.585026652029182
+1797,N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O,9.0
+1798,Brc1ccc(Nc2nc(-n3cnc4ccccc43)cs2)cc1,7.0
+1799,O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c1OCO2,7.826813731587726
+1800,CC1(C)C=C(c2cccc[n+]2[O-])c2cc(C#N)ccc2C1=O,8.443697499232712
+1801,O=C(O)CCNC(=O)[C@@H](CS)Cc1ccccc1,7.494850021680094
+1802,COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12,7.698970004336019
+1803,CC1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1,7.358724242768087
+1804,Cc1ccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)o1,8.496209316942819
+1805,Cc1cccc(Nc2ccccc2C(=O)O)c1C,8.407823242604133
+1806,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,8.721246399047171
+1807,NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F,8.55284196865778
+1808,Nc1nc2c(-c3ccco3)nccc2[nH]1,7.468521082957745
+1809,COc1cccc2cc(C#N)cnc12,8.173925197299173
+1810,c1ccc2[nH]c(-c3cnccn3)nc2c1,7.482804102050026
+1811,O=C(O)[C@H]1NC[C@@H]2ONC(=O)[C@H]12,8.102372908709558
+1812,Nc1c2c(nc3ccccc13)CCC(O)C2,8.752026733638193
+1813,O=C(O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12,8.318758762624412
+1814,O=C(O)c1ccnc(C(=O)O)c1,7.823908740944319
+1815,Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1,8.422508200162774
+1816,COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC,8.301029995663981
+1817,O=C(NOc1ccccc1)Nc1csc(Cc2ccccc2)n1,7.698970004336019
+1818,O=C1NC(=O)C(Cc2ccc(O)cc2)S1,6.647817481888637
+1819,CC(=O)Nc1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl,8.744727494896694
+1820,COc1cc(/C=C/c2cc(C)no2)cc(Br)c1O,8.397940008672037
+1821,COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1,8.568818034169817
+1822,O=S(=O)(Nc1nc(-c2cccc(Br)c2)cs1)c1cccc(Cl)c1,7.889410289700751
+1823,Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3)ccc12,7.661543506395395
+1824,O=C(CCCCCONC(=O)Nc1ccc(F)cc1)NO,8.732828271596986
+1825,O=C(O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12,7.494850021680094
+1826,CC(C)C1(C)CCSC1=O,6.853871964321762
+1827,CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,7.978810700930062
+1828,O=C(O)C(=O)/C=C(\O)c1ccccc1F,7.236572006437063
+1829,N#Cc1ccccc1COc1cccc2onc(Nc3cccnc3)c12,8.356547323513812
+1830,Cn1c(Nc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O,8.643018599006869
+1831,Fc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2,8.050609993355087
+1832,Cc1ccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1,7.903089986991944
+1833,Clc1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1,8.638272163982407
+1834,O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1,7.59999938302362
+1835,O=c1[nH]cnc2cc3[nH]ncc3cc12,8.087777943467584
+1836,N[C@@H](C[C@H](CCCc1ccccc1)C(=O)O)C(=O)O,8.26121944151563
+1837,CC(C)CNCC(P(=O)(O)O)P(=O)(O)O,8.456801414362353
+1838,NC(=O)c1cc2c(cn1)sc1ccccc12,5.806875401645538
+1839,C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1,8.140954618425534
+1840,CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1,8.191789027075778
+1841,CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O,7.347753658996677
+1842,COc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1,8.795880017344075
+1843,CCCCNS(=O)(=O)n1nc(C(=O)O)c2c1-c1cn[nH]c1CC2,8.920818753952375
+1844,Nc1nccc(-c2c[nH]c3cnccc23)n1,7.910094888560602
+1845,O=c1[nH]c2c(n3ccnc13)Cc1ccc(Cl)cc1-2,8.522878745280337
+1846,CC(=O)CC(=O)c1c(O)c2c(=O)oc3ccc4ccccc4c3c2oc1=O,7.860120913598763
+1847,O=C(O)Cc1ccc2c(c1)Oc1ccccc1CO2,8.853871964321762
+1848,O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1,8.6345120151091
+1849,CC(C)n1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21,8.602059991327963
+1850,O=c1cc(-c2cccc3ccccc23)[nH]c2ncccc12,8.958607314841775
+1851,OC[C@H]1NC[C@H](O)[C@H](O)[C@H]1O,6.036212172654444
+1852,NC(=O)c1ccc(N)cc1,5.7447274948966935
+1853,Cc1ccccc1C1N(C)Cc2cc(O)ccc2N1C,6.843450848668218
+1854,CC1(C)[C@H](c2cnc(N)[nH]2)[C@H]1c1cccc2c1CCO2,8.42021640338319
+1855,NCc1ccc(-c2cccnc2)s1,7.323901095083299
+1856,Cn1nccc1-c1ccc2nc(N)sc2c1,7.499999678657065
+1857,O=C(NO)c1sc(-c2ccncc2)nc1-c1ccccc1,8.772113295386326
+1858,O=c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(Cl)c(Cl)c2)c[nH]1,8.301029995663981
+1859,N#Cc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1,8.508638306165727
+1860,N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12,8.619788758288394
+1861,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,7.61261017366127
+1862,CC(C)O/N=C1\CN2CCC1C2,8.5016894462104
+1863,O=c1[nH]c(=S)nc2nc(C(c3ccccc3)c3ccccc3)[nH]n12,7.439256698945288
+1864,Oc1cc2[nH]c3c(O)c(O)ccc3c2cc1O,7.327902142064283
+1865,CNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,6.721246399047171
+1866,CC12CC3CC(N)(CC(C1)c1ccccc13)O2,6.877784121727173
+1867,COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3,8.3767507096021
+1868,NC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,8.167491087293763
+1869,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,8.0
+1870,O=C(O)c1nc(-c2ccncc2)[nH]c1C(=O)O,8.236572006437063
+1871,O=C1NC(=S)S/C1=C\c1ccccc1O,5.019996628416254
+1872,O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO,8.80799040734633
+1873,N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO,8.154901959985743
+1874,O=C(O)c1ccc(NC(=S)C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1,8.045757490560675
+1875,Cc1ccc(C2=NN3C(=O)COc4ccc(Cl)cc4C3C2)cc1,8.408490191005345
+1876,Cn1ccc(-c2nccc3c(=O)[nH]cnc23)n1,7.669586226650809
+1877,O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]c1=O,8.21824462534753
+1878,COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2Cl)cc1OC,8.4089353929735
+1879,Cc1cc(Nc2cc(F)c(F)cc2F)n2ncnc2n1,7.769551078621726
+1880,O=C(CCn1nnnc1-c1cccc(Cl)c1)c1ccccc1,8.958607314841775
+1881,Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1,8.698970004336019
+1882,Cc1ccc(CCCCc2ccc(O)c(O)c2)cc1,7.665546248849069
+1883,CCS(N)(=O)=O,6.0
+1884,Nc1nccs1,7.7447274948966935
+1885,O=C(O)CCCCCNn1nnc2ccccc21,5.983802646487561
+1886,Cc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1,7.769040444251431
+1887,CC(=O)OC[C@@H]1C=CC(=O)CO1,8.244125144327509
+1888,CN(C)CCc1c[nH]c2cc3c(cc12)OCO3,7.39040559077478
+1889,N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1,8.568636235841012
+1890,N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1,8.346787486224656
+1891,NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1,7.749789876067178
+1892,O=C1OC(c2cccnc2)CC(O)=C1Sc1ccccc1Cl,7.823908740944319
+1893,N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1,8.481486060122112
+1894,Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1F,7.787812395596042
+1895,Nc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1,8.761953896871205
+1896,C[C@]12N[C@H](Cc3ccccc31)c1cc3ccccc3cc12,7.0655015487564325
+1897,Nc1ccccc1NC(=O)c1ccccn1,7.290000325166601
+1898,Cc1cccc2[nH]c(-c3cccc(Cl)c3)nc12,8.275724130399212
+1899,O=c1ccc2c(-c3ccccc3)nccc2[nH]1,8.853871964321762
+1900,Clc1cccc(-n2nncc2-c2ccncc2)c1,8.356547323513812
+1901,NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccccc3)cc2)N1,7.0
+1902,O=C(O)c1ccnc(-n2nccc2OC2CCc3cc(Cl)ccc32)c1,9.0
+1903,O=C(Nc1cccnc1)c1ccc2cccnc2c1O,8.387216143280265
+1904,Cc1cccc(-n2nc(C)c3c(=O)[nH]c4ccccc4c32)c1,8.045757490560675
+1905,COc1cc(Nc2c(C#N)cnc3ccsc23)c(Cl)cc1Cl,8.602059991327963
+1906,CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C#N)C1=O,8.301029995663981
+1907,Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2,7.795880017344075
+1908,CC(C)C[C@](N)(C(=O)O)C1C[C@@H]1C(=O)O,8.744727494896694
+1909,CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(O)c1,8.036212172654444
+1910,Oc1cccc2c1CC[C@H]1NCc3ccccc3[C@@H]21,8.537602002101044
+1911,Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)o1,8.709965388637482
+1912,Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1,8.8153085691824
+1913,COc1ccc(-n2nc(C(=O)O)c3c2-c2cn[nH]c2CC3)cc1,8.67778070526608
+1914,Nc1nc(N)c2c(CNc3ccc4ccccc4c3)coc2n1,7.420212403320857
+1915,Cc1nocc1-c1nc2ccccc2n1-c1ccc(O)cc1,8.935542010773082
+1916,O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,8.0
+1917,C[C@H](NC(=O)c1ccccc1Br)C(=O)O,8.177831920631982
+1918,CCC1(C)CCCNC1=O,5.355561410532162
+1919,CCCCCCCCCC(=O)O,7.522878745280337
+1920,CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12,8.508638306165727
+1921,Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cnco2)n1,8.619788758288394
+1922,O=C(/C=C/c1ccco1)c1ccco1,7.09312646527793
+1923,Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12,8.707743928643524
+1924,O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO,8.049635145623878
+1925,COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC(N)=O,6.168130225719498
+1926,CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1,8.017728766960431
+1927,Nc1ccc(CN2C[C@@H](O)[C@H](O)[C@@H](CO)C2)cc1,8.028724151261894
+1928,CN(Cc1ccc(Cl)cc1)c1nc(C(F)(F)F)cc(=O)[nH]1,8.397940008672037
+1929,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,7.644612342013426
+1930,COc1ccc2c(c1)CCCN2c1ncnc2ccccc12,8.886056647693163
+1931,O=[N+]([O-])/C=C/c1ccc(O)cc1,7.997833938243493
+1932,CCC(C(=O)Nc1ccccc1Cl)c1ccccc1,7.824198367151721
+1933,Cc1ncc(/C=C/P(=O)(O)O)c(CO)c1O,5.886056647693163
+1934,CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1,8.721246399047171
+1935,O=C(N/N=C/c1ccccc1F)c1c[nH]c2c(F)cccc2c1=O,8.036212172654444
+1936,CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cnccc12)C(F)(F)F,8.853871964321762
+1937,CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,8.267606240177031
+1938,COc1cccc2c1C(=O)c1c(ccc(C)c1O)C2=O,7.721246399047171
+1939,NC(Cc1c(-c2nccs2)o[nH]c1=O)C(=O)O,8.309803919971486
+1940,N[C@H](C(=O)O)[C@H](OCc1cccc2ccccc12)C(=O)O,8.886056647693163
+1941,CC(=O)Oc1c(C(C)C)cccc1C(C)C,8.070581074285707
+1942,CN(C)NC(=O)CCC(=O)O,8.823908740944319
+1943,COC(=O)Nc1nc2ccc(C(=O)c3ccc(OC)cc3O)cc2[nH]1,8.657577319177793
+1944,O=C(Nc1cc[nH]c(=O)c1)c1ccc(Cl)cc1Oc1c(F)cccc1Cl,7.920818753952375
+1945,O=C(CCCCc1ccccc1)c1ccc(O)cc1,7.64994590642097
+1946,O=C(O)c1nc(-c2cnccn2)[nH]c(=O)c1O,8.275724130399212
+1947,CC1CN(c2cc(=O)c3ccc4ccccc4c3o2)CCO1,8.318758762624412
+1948,Cc1ccc2c(=O)cc(-c3ccc4ccccc4c3)[nH]c2n1,8.290000325166602
+1949,Cc1cc(Nc2nn(C)c(=O)c3ccccc23)n[nH]1,7.769551078621726
+1950,Cc1noc(NS(=O)(=O)c2ccsc2COc2ccc3c(c2)OCO3)c1Br,8.226945306635738
+1951,COc1cc(Sc2c[nH]c3ccc(Br)cc23)cc(OC)c1OC,8.795880017344075
+1952,Nc1nc(N)c2nc(Nc3ccc(OC(F)(F)F)cc3)ccc2n1,8.384576047114056
+1953,CC(=O)c1nnn(-c2cnn(Cc3ccccc3)c(=O)c2Br)c1C,8.468521082957745
+1954,Cn1cnc2[nH]c(=O)n(O)c(=O)c21,6.600326278518962
+1955,Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1,8.732828271596986
+1956,c1csc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)n1,8.439137305272535
+1957,O=C(O)CSc1ncnc2sc(-c3ccccc3)cc12,8.903089986991944
+1958,Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]n4)ccn3)c2)c1,9.0
+1959,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,6.015922966097169
+1960,Nc1cccc(-c2cnc3ccc(Cl)nn23)c1,7.3872161432802645
+1961,Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1,6.669586226650809
+1962,O=S(=O)(c1cc(Cl)ccc1Cl)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21,8.113509274827518
+1963,Cc1ccc(NC(=O)c2scnc2CCc2cnoc2)c(F)c1,8.51999305704285
+1964,CCC1(CC)CCCCNC1=O,6.42021640338319
+1965,Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1,7.075720713938118
+1966,Cc1occc(=S)c1O,7.958607314841775
+1967,Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12,7.605548319173784
+1968,O=[N+]([O-])c1ccc2nonc2c1Sc1nc2ccccc2[nH]1,8.366531544420413
+1969,CC(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1,8.869666231504993
+1970,NC1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1,6.939302159646388
+1971,Brc1ccc(-c2csc(N/N=C/c3cc4ccccc4s3)n2)cc1,6.363211310965625
+1972,c1ccc(Cn2cnc3ccc(-c4ccnc5[nH]ccc45)cc32)nc1,8.1249387366083
+1973,C[C@@](O)(C(=O)N1CCN(c2cc([N+](=O)[O-])ccn2)CC1)C(F)(F)F,8.546681659952963
+1974,CC(C)n1nc(-c2ccc(S(N)(=O)=O)cc2)c2c(N)ncnc21,7.958607314841775
+1975,CC(=O)n1nc(C)c(-c2ccc(C)c(C)c2)c1N,7.402304814074488
+1976,O=C(Cc1ccc(Cl)cc1Cl)N1CCc2cc(O)c(O)cc2C1,9.0
+1977,O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc(Br)cc(Br)c2oc1=O,8.149353764816933
+1978,COc1ccc2cc(C(C)CO)ccc2c1,7.010639186223752
+1979,O=C1OCC(O)=C1c1ccccc1F,7.1249387366083
+1980,O=C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1,8.769551078621726
+1981,COC(=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)o1,6.899629454882437
+1982,CC(C)(C)NCC(O)COc1ccccc1,7.552841968657781
+1983,Nc1ccc(CCc2nc3cc(N)ccc3o2)cc1,7.749336080536756
+1984,Oc1ccc(-c2nc3cc(O)c(Br)cc3o2)cc1F,8.91721462968355
+1985,COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1,7.300000202445418
+1986,N#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1,7.900001866923468
+1987,c1ccc(Cn2cnc3c(N4CCCC4)ncnc32)cc1,7.795880017344075
+1988,N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)c(F)c3)c2n1,8.79860287567955
+1989,CCOC(=O)CC(O)(c1[nH]c(C)cc1C)C(F)(F)F,8.317854923626168
+1990,CNc1nnc(-c2cccc3ccccc23)o1,8.267606240177031
+1991,N[C@@H]1CCN(O)C1=O,7.903089986991944
+1992,O=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O,8.659555885159882
+1993,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,7.660000322371772
+1994,O=C1Oc2cc(O)ccc2/C1=C\c1ccc(O)cc1,6.512861624522813
+1995,Cc1ncc2c(n1)-c1ccccc1C2n1ccnc1,8.547571038638443
+1996,COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1,8.924453038607469
+1997,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1,7.782516055786093
+1998,Cc1cc(=O)oc2cc(O)ccc12,7.0
+1999,CC(=O)OCCc1scnc1C(=O)Nc1nccs1,7.746661994673893
diff --git a/benchmark_csv/qm9_subset.csv b/benchmark_csv/qm9_subset.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9835c6b9ae3f43008e724888453cc4f6991cdb59
--- /dev/null
+++ b/benchmark_csv/qm9_subset.csv
@@ -0,0 +1,2001 @@
+smiles,cv
+N#CC12CC1CO2,21.459
+COCC(O)C#CC=O,35.183
+COC1C2CC(=NO)C12,32.71
+CC(CC=O)OCC#C,36.895
+COC(=N)N1CCC1=N,32.448
+CC1(CN1)C#CCO,31.974
+CCC1CNC(=O)CN1,34.304
+CC(C)N(C)C(C)C#N,40.309
+CC1(O)C2CC1C(=O)O2,30.273
+CCC1C2OC2C1O,29.729
+N=C1NC(CC1=O)C=O,29.389
+CC(O)C1OC1(C)C,35.765
+CCC12CC3C(C13)C2O,33.705
+CC1C2C1C1(C)C2N1C,36.219
+CC1=COC(=N)NC1=O,29.38
+CC(=O)C1(C)NC1C#C,35.992
+C1CN(C1=O)C(=O)C=O,28.706
+C#CCN1C2C3OC3C12,30.155
+OC1CC2(COC2=N)C1,30.686
+C1CC1N=C2CN=CN2,30.872
+COc1cc(n[nH]1)O,27.443
+CCOC1=NCC2OC12,30.588
+CC12CC1C1OC1C2O,31.872
+CN1C2C(O)C2NC1=O,31.211
+CC(=NC)OCCC#C,38.087
+CC1=NCC(CCO)O1,34.359
+CC1OC2(CC2)CC1O,34.835
+CC(C)C(C)NC(N)=O,41.309
+CC1(O)C2CC=CCC12,34.329
+CC12OC1C(=O)CC2O,31.698
+N=C1OC2C3OC2C13,21.716
+OC1C2CCC2C1C#N,30.93
+CC12CCC(OC1)C2O,32.792
+CC(=O)C1(C)C2CCC12,34.982
+O=CNC12C3C4C1N4C23,26.829
+CC(=O)C(=O)OCC=O,32.293
+NC=[NH+]C1=C([O-])OC=C1,30.637
+O=CC12CC3C1CCN23,28.354
+CC1CC(O)(CC#C)C1,37.647
+C#CC1CC1C1CO1,28.901
+OCC12C(O)C1CC2=O,32.218
+CCC1C2C3OC1C23C,33.475
+CC1=NC(F)=NC(=N)O1,27.017
+CC1(O)CC1(O)CCO,39.266
+C1CC(C1)C1COC=N1,30.17
+CC12CCC3(C)C1CC23,34.114
+OC(CC1CC1O)C=O,35.137
+CC1=CC(O)CC(=O)C1,33.77
+CC1C2COC3(CC3)C12,32.785
+COC1(C)CCNC1=O,34.805
+CCCC(O)C#CC=O,36.912
+NC1=NC=NC(=N)C=N1,28.159
+C1C2COC3OC12C=C3,27.131
+CC(COC1CC1)C=O,36.145
+C1C2C3OC1OC=NC23,24.957
+C1COCc2c1[nH]nn2,26.212
+OC12C3C4C(C1N34)C2=O,25.948
+c1cn(nc1C#N)C=O,25.554
+O=CC1C2CCOC12,26.077
+OCC(=O)CC1CCO1,33.318
+CC#CCCC1(CC1)O,38.23
+CC(C#N)C#N,20.75
+COCC1(CN1)C(N)=O,34.962
+COC(CO)C(O)C=O,35.744
+C#CC1(CO1)C1CC1,29.405
+OC1CC2C3CC=C1C23,29.559
+O=CC1COCOC=N1,28.774
+CCCC#CC1OC1C,37.236
+NC1=NC(C=O)C(=O)N1,29.708
+CNc1c2n(cn1)CC2,30.237
+CC12NC1CC(O)C=C2,33.572
+C1OC1C12CCC1CO2,30.239
+O=C1NC2C3OCC1C23,25.96
+c1nc2c(o1)nc([nH]2)N,25.823
+CCOC(C)C1CC1,35.009
+CC12NC1CCCC2=O,32.488
+CCC1C2OC1C2(C)C,37.23
+Cc1c(nco1)OC=O,28.157
+CC12CC3(C1)OC(=N)C23,30.602
+CC1CCCC1CC#C,37.016
+C1CC1N(C=O)C(=O)N,32.363
+O=C1CC23CCC12OC3,29.019
+CCC12CCC3C1CC23,32.695
+N=C1N=NN(C=O)N=N1,25.122
+CN(C)c1cnon1,26.974
+Cc1c(n[nH]n1)C(=O)N,30.435
+CC1=CC2C3CCC2C13,30.451
+CCOCCC(F)(F)F,34.283
+COC(C)C(C)CO,37.591
+CC#CC1CC1C(N)=O,35.382
+Cc1ccnc(c1O)O,30.875
+CC1=CC(=N)ON=C1N,31.405
+CC1CC2C1C2C(C)=O,34.687
+OC1C(O)C1(C)C1CC1,37.083
+Cn1cncc1CC=O,30.45
+OC1C(O)C2(O)CCC12,34.119
+CN1CC1CNC(N)=O,36.205
+CC12C3CC(C1O)C2O3,30.667
+CCC(=O)C(=NC)NC,39.001
+CC(O)C1(CN1)C1CC1,36.915
+CCC12CN3C1C(O)C23,32.776
+CCC1CC2(CC2O)C1,37.233
+CC1=CC2CCC1OC2,31.267
+O=CC1OC2CCOC12,28.222
+CC12NC1(C#N)C1CC21,30.345
+CC12OC3C1COCC23,29.843
+C1CC12CC3(CC3)C=C2,32.784
+CC1OC(=O)C(C)=C1N,34.275
+CC12CC1(C)C=CCC2,35.963
+C1OC11C2CC1C1NC21,27.756
+C1CC23COC(C2)OC13,27.565
+CC1(O)C2CN(C=O)C12,32.849
+Cc1n[nH]c2n1ncn2,25.679
+C1CC2(C1)C=CCCO2,31.816
+CC1CC2OCC1C2C,33.617
+C1CC2C1CC1COC21,29.28
+COC1COCC1(C)C,37.438
+CC1=C2CCC2OC1=N,30.459
+CC1(CC1)C(O)CC=O,37.571
+C#CC1=CC2C3OC2C13,27.648
+CC(C#N)C(CO)C=O,35.71
+CC1=CC(=N)NN=C1F,29.627
+O=C1ON=NC=C1C#C,26.859
+COC1CC(=O)CC1=O,31.84
+CN1CC(C1)OCC=O,34.265
+CC(=O)C1C2CN=CN12,29.757
+CCC(=O)C(=O)C1CO1,32.966
+CC1C2C=CC1C2=O,26.581
+OCC1C=CCC1C#N,32.069
+CN1C2C3CC2C13C,29.25
+NC(=O)C12CC(O)(C1)C2,33.42
+OCC1CC(C1)=NO,31.014
+COCCN(C=O)C=O,33.851
+CC1(O)C=CNC1=O,29.246
+CCN1CC(C1)(C#C)O,36.872
+CCC12CC1CC21CO1,33.916
+OC1CC2CN(C=O)C12,30.438
+Cn1ccc(c1CO)N,35.277
+OC1(C#C)C2OC(=N)C12,30.49
+CC12CC3(C#N)C1NC23,29.798
+C#CC#Cc1ccon1,27.449
+c1nc(on1)NCC#N,26.888
+OC1C2CC3OCC2C13,28.273
+CCC1(O)C2COC12,30.494
+NC12CC1COC2C#N,30.914
+CC1C2CC1(CC2)C=O,32.721
+C1CC2(O1)C1C3CC2C13,28.529
+CC(C)OCCCOC,41.392
+O=C1NC2CC3CN1C23,26.277
+O=CC1CC2C(C#C)C12,31.442
+CC1(CO1)C1(CC1)C=O,34.088
+CN=C1OCC1C(C)C,36.946
+CCCc1c(nno1)N,33.06
+Cc1c(cco1)N(=O)=O,27.726
+c1cc(oc1)OC=O,23.451
+OC1CC2CCCC2C1,33.319
+COCC(C)CC(C)=O,39.978
+C#CCCC#CC1CC1,35.621
+NC1C2CC1(N2)C#N,26.799
+CCN1C(=O)C=CC1=O,29.981
+C1OC2CC=CCC12,26.266
+COC(C)CCCCO,41.823
+CC1CNC(=O)C(C)C1,35.491
+C(#N)c1c(oc(=O)o1)N,27.047
+O=C1CNCC1N1CC1,31.209
+CC(OC(N)=O)C1CN1,35.073
+CC(=O)CC1OCC1O,34.715
+CCNC1=NCC(=O)N1,32.751
+CCC(=O)C(C)C1CN1,37.572
+COC1C2CC(C)CC12,35.203
+COCC(C)CC#C,35.484
+O=C(C#C)C1NC1C#N,29.884
+OCCC(O)CCC=O,38.337
+O=C1OC2CC=CC12,23.084
+COC1(C)CCC=C1,32.128
+N=C1OCCC2CC1C2,30.011
+CC1=C2COC2C(=O)N1,29.259
+Cc1c[nH]cc1C(C)C,37.215
+ON=C1CC(O)(C1)C#N,32.41
+C1C=CCN1C(=O)CO,31.279
+O=C1CNC=NC1C#C,30.297
+CC12NC1C1(CO)OC21,32.572
+O=CC12CC1NC(=O)C2,29.3
+CCC1=CCC(=O)CC1,34.224
+c1cnc(cn1)CC#N,26.346
+CC1(O)CN=C(N)C1=O,33.829
+CC(O)CC1NC1C#N,34.594
+CCn1c(c(nn1)N)N,33.811
+CC(=O)COCCCO,38.264
+O=C1CC2CCC2C1,27.008
+CC1OC2CC12C1CC1,33.628
+CCC(C)(CO)C(C)=O,41.468
+CC1C=CCC1C#N,28.429
+O=CCC(=O)CC1CO1,32.331
+CC1(CO)CC1NC=O,36.619
+c1(c(nno1)N)C(=N)N,30.392
+CC(=NC)OC1(CC1)C,38.716
+OCC1CC2(O)CC12O,35.719
+CC12CN(C1)C2,21.04
+O=CC(C1CO1)N1CC1,32.012
+CC12CC3CC(N13)C2=O,29.526
+COCC12OC1C1NC21,31.351
+OC1(CC2OCC12)C#N,29.93
+CC1C2C3C(CC2=O)N13,29.282
+C#CCCC12CN(C1)C2,33.029
+OC1CC2CC3COC123,30.586
+CC1NC(=O)N(C)C1=N,33.0
+CCCC1(O)C(O)C1O,39.148
+CCc1[nH]cc(n1)O,28.911
+COC1CC(C=O)C1C,35.746
+C1CC1N(CCO)C=O,35.087
+N#CC(C1CN1)C1CO1,30.892
+O=C1NC2CC2N=CO1,27.232
+CC#CC1OC2CNC12,31.655
+CC1NC2(CC12O)C#N,33.041
+CC1C(O)C2OC12C=O,32.199
+CCC(C)(O)C1(C)CC1,42.194
+OC1CC1C(=O)OC=N,31.369
+CC1OC(=N)C1(O)C#N,31.928
+NC1C(OC11CC1)C#N,32.166
+C1C2CC1OCCOC2,31.206
+OC1C2NC=NC12C#C,30.576
+Cc1cc(n[nH]1)N(=O)=O,27.734
+OC1CC2CN2C(=O)C1,30.802
+N=C1CC=CC(O1)C#C,30.67
+CC1OC(C)(C)CC1O,38.509
+COC(C)C1CC1C,35.574
+c1cc2c(nc1)nc[nH]2,23.855
+CCN1C2CCOCC12,33.283
+CN1N=CC(O)=CC1=N,30.543
+CCNC(=O)C(=NC)N,37.671
+CC1C2C3C4C=C1C2C34,28.528
+CC1=COC(=N)C(O)=N1,29.673
+CC1(C)C2OCC=CC12,34.176
+CC1N2CC2C1(O)CO,35.332
+CC#CCC#CC(=O)C,35.909
+CC(C)(C(=O)NC=O)O,36.222
+C#Cc1cc([nH]c1)O,28.068
+CCC(C=O)C(C)C,36.775
+COCC1CC11CCO1,34.429
+CC(O)C1CC2C(C)C12,37.28
+OCC12C3CC1CN23,26.599
+CNc1cn[nH]c1C#C,32.226
+O=CC1C2CC3CC1N23,27.847
+CC(O)C1(CN1)C(C)O,39.109
+CC1OC(C#N)C(=N)O1,29.526
+CCC1OC(=N)C=C1N,34.191
+CC1OC2(C)C3NC3C12,32.812
+CCC1CC(C)C(=O)N1,36.0
+OCC12CC(=O)C1N2,27.299
+c1c(non1)COC=O,26.177
+OCCC12CC1CC2=O,33.297
+CC1CCOC1C1CN1,33.639
+CC12CC1CC2(C)C#N,34.773
+C1OC2C3CCC1C2O3,26.829
+NC(=[NH2+])CC(CO)=N[O-],35.155
+CCC12NC1CC2=O,29.073
+CC1CC2(C)NC2C1=O,33.669
+O=C1C2CCOC1CO2,27.659
+Cc1c(ocn1)N=CN,31.262
+OCC1=CC(=N)NC1=O,30.351
+CC1(C)C2OC(=O)C12C,34.58
+Cc1c(nc([nH]1)O)OC,33.374
+CC(CO)C1C(C)N1C,40.73
+C1CC11C2C3OC2C13,24.866
+CCC(O)C(O)CC,38.059
+CC1(CC1C#N)C(N)=O,34.168
+N#CC1C=C2CC3C1C23,27.178
+COC1(COC1)CC#C,34.911
+CC1C(O)C1(C)CCO,40.773
+c1c(nc2n1nco2)O,24.237
+C1NC1C1=CNN=C1,24.854
+CC1C2COC(=O)C12N,31.961
+N#CC1=CC2C3OC2C13,25.396
+CC(C)(COC=N)C#N,36.412
+c1nc2[nH]nnn2n1,18.544
+CCN=C1OCC2NC12,31.464
+O=CC1=CC(OC1)C#C,30.097
+CCC1(C)C2CCC12C,39.224
+COCC(C)C#CC,35.579
+CC1=CCC2(CC2O)C1,34.969
+Cc1cc(oc1C=O)C,31.961
+COC(C)C1(CO1)C#C,36.664
+CC(C#N)C(=O)C(N)=N,34.257
+c1cn[nH]c1C2CC2,25.869
+OC12C=CCC1OC2=N,29.272
+C#Cc1cnncn1,22.691
+CCC(=O)NC(=N)C=O,33.553
+c1[nH]c2c(n1)CC(=O)N2,26.659
+CCC#CC(O)C(C)=O,37.342
+C#CCNC(=O)C#C,30.004
+Cc1cccc(c1F)F,29.09
+CNc1nc(co1)O,27.502
+C1CC1(CO)NC=O,31.143
+CCn1c(cnn1)O,27.407
+CC1=CC(=N)N=C(O)O1,29.219
+CCC(O)C1COCO1,34.558
+CC1=CCC2CCC12O,34.318
+C1C=CC2CCCCC12,31.804
+CC1=CC2OCC2C1=O,29.269
+N#CC1=CC2CC2CC1,29.709
+O=C1C2CC3C1CCN23,26.72
+N=C1CN=CN1,18.459
+CC#CC(CO)C1CC1,37.634
+CC1(OC1C=O)C1CN1,32.689
+CC1=C(N)C(=N)N=NO1,31.125
+OC12CC3C4C(OC13)C24,26.602
+C#Cc1nc(co1)N,26.116
+OCC1CC(=O)OC=N1,29.405
+CC(=O)C1(CC1)OC=N,34.18
+C#CC1=CC2CC3C2C13,28.919
+c1c(cc(cc1O)F)N,30.793
+COc1coc(c1N)N,33.88
+CC1C=CC2=C1C=CN2,29.936
+N=COC(=O)CC#C,28.495
+O=CC12OC1C=CC2=O,26.804
+CN1CCC(C)(O)C1=O,35.111
+OC1CC1C1CCC1O,35.42
+CC(=NO)C1(C)CCO1,36.43
+OC1C2C3CC1(C#C)N23,30.098
+CC1(OC1CO)C#N,30.092
+OC(C=O)C1=CNN=C1,28.829
+CC1(CO1)C1=NC=CN1,30.081
+C(C#N)Nc1nnon1,26.374
+CC12OCC(CO1)C2=O,29.359
+CN=C1NN=CC=C1,26.136
+COCc1cc[nH]n1,27.284
+OC12C3CC(C13)C21CO1,29.335
+CCC(=O)CC(O)C#C,37.8
+OC1C2NC(=N)C(=O)C12,29.147
+CN=C1CCC(C)O1,30.732
+OCC1(CC1O)C1CN1,34.92
+CC12COC(CC=C1)O2,30.114
+CC1C(C)C11COC1=N,34.357
+N=C1OC=C(C=C1)C#N,26.693
+CCOC1CCOC1=O,32.292
+CCOCC(OC)C#N,36.79
+Cc1c([nH]nc1OC)C,34.931
+CC[NH2+]C(CO)C([O-])=O,35.847
+CCCCC12CC1CO2,35.965
+CC1CC2C1OCC2O,33.262
+OCC1(CC1)C1CN1C,36.844
+CC#CC12OC1C1OC21,29.842
+Cc1cnoc1CO,27.571
+CC12C=CC3C(N13)C2=O,28.379
+C#Cc1c([nH]cn1)O,26.277
+CCC(=O)NC(=O)N,31.609
+CCC1C2C3CC3(C)C12,35.496
+N#CC1C2CCC1N2,24.918
+CC12CC1(CO)CC=C2,34.991
+COC1CCC=CCC1,35.376
+Cn1c(ncn1)CC#C,30.49
+CC1(CC#C)OCC1O,36.418
+OC12CN(CC1)C2C=O,30.794
+NC1=C(O)OC(=N)C=N1,30.375
+N#CC12CC3C(CN13)C2,26.912
+CC1C(=O)NC11COC1,31.729
+Cc1c(non1)OC=O,27.611
+c1cc(=O)[nH]cc1CO,29.935
+CC(C=O)(C#N)N1CC1,33.518
+CC1COC2CC2CO1,32.879
+CC(=O)NC(=O)C1CC1,33.591
+Cc1cccc(n1)C#C,30.512
+O=COC1CC(C1)C#N,30.114
+OCC1=CC(O)C(=O)C1,32.581
+C#CC1N=COC2CC12,29.241
+OC1C2C=CC3C2C13O,29.986
+CC(O)C1(CO)COC1,37.232
+C1Oc2c([nH]nc2O)O1,26.579
+CC1(O)C(N)C1(N)C#N,37.604
+CCc1c(cncn1)C,31.869
+C#CCN1C2C3CC3C12,31.792
+Cn1ccc(c1C#N)N,31.816
+C#Cc1c([nH]nc1O)N,32.18
+N=C1OCC=CNC1=O,28.548
+CC1C2C3N1C2C31CO1,29.417
+CC#Cc1ncon1,24.26
+OC12CCC3C(C=C1)C23,30.014
+N=C1OC23CNC2C1C3,27.6
+CC(=O)C1CN1CC=O,33.802
+c1cncc(=O)cc1N,29.361
+COC(=N)OCCCO,36.645
+CC1=CCNC=CC1=O,32.0
+CC(CO)CC=O,29.951
+c1cc(oc1)CCCO,32.666
+CC1OC1(C)COC=O,35.281
+CCC1CC2(O)CCC12,36.544
+CC1C(C)C11CC(C)O1,37.839
+OCC12COC(=N)C1O2,29.665
+OC1CC2C3OC3C2=C1,28.789
+CC12C3C4N1C4(C)C23,28.107
+COC1CNC1CC#N,33.383
+C1C2C3COCOC1C23,28.044
+CCCC1CC2(O)CC12,37.17
+C1C2OCCOC1C=C2,28.649
+CC12C3C4N=C(OC14)N23,27.112
+CC12CC3C1N3C2CO,32.587
+CCC12C3CN1CC23C,34.346
+Cc1ccc(o1)OC,28.692
+OC1CC=CC=CC=C1,31.9
+CC1C2CC3OC3CC12,31.717
+CC1=CC(CC=O)CC1,34.556
+CC12OC1C(=O)NC=C2,29.672
+OCC1OCC=CC1O,33.086
+N=C1OC=C(N=C1)C#N,25.785
+OC1C2OCOC(=O)C12,27.812
+CC(OC=O)C1CC1C,36.53
+C1NC2=C(C=C1)N=NO2,28.082
+CC1CC2CC(C=O)C12,33.093
+C1OC2C=CC=CCC12,29.236
+CCNc1cn[nH]c1N,34.061
+CC1=CCc2c1c[nH]n2,28.954
+CCC1OCC2(C)NC12,35.088
+C1C2CC1C1=NC=NN21,24.095
+C1C2C1C1OC2C11CO1,27.25
+OC12COC1CC2C=O,30.934
+c1c(nc2n1C=CC2)N,28.556
+N=C1CC2(CC2C=O)O1,30.168
+CN1C2CC(CC=O)C12,33.151
+CNC1(CC#N)CC1O,35.364
+CC1(C)OC(=N)C11CC1,35.148
+CC(O)C(=O)OCC=O,34.37
+CCC(C)N1C=NN=N1,32.078
+N=C1NC2CC1OC2=O,26.115
+CCC1(CN1)C1CCO1,34.811
+NC12C3NC(C13)C2C#N,29.549
+CCC(C#N)C1(C)CC1,37.756
+O=C1CC23CC(C2)C3N1,27.899
+CC1=CCCOCOC1,33.427
+OC(C#N)C1=NNC=C1,28.475
+CC1=C(C)C(NC1)C#N,34.106
+CC(O)C1(O)CCC1O,37.527
+CC(=O)NC(=N)OC,30.88
+C1C2CN1C1=CC=NN21,24.486
+CC#CC12CC1C1OC21,31.331
+NC1C2NC2C=C1C#N,29.438
+OC1CCN2C(C#N)C12,30.147
+CC12CC3OC(C)(C1)C23,33.075
+CC#CC12C3C4C1N4C23,28.943
+CC12CC1N1N=CC=C21,28.079
+c1c[nH]c(c(c1=O)N)O,29.937
+CC12C3CC(C13)C2CO,33.559
+CCC1(CCCN1)C#N,34.732
+O=C1OC2C1C21CCO1,27.146
+CC1CCC2(O)CC2C1,35.942
+CC(C)OC(C)(C)C#N,40.637
+OCC1C2CC2C2CN12,31.369
+C(C1CC2CC12)N1CC1,32.787
+CC1C(=O)C2OC12C#N,29.269
+CCC1(CC1O)C#N,31.708
+O=C1OC23CNC2C1C3,26.632
+CC(C)(CC1CCC1)O,40.324
+C1C2C1C1C2CC11CO1,29.354
+ON=C1C2CC(O)C1O2,30.286
+CC1=NC=C(F)C(=N)N1,29.13
+CC12CC3C(C13)C(O)C2,32.658
+CC1(CO)CC(C1)C#N,35.498
+CCn1ccc(c1N)O,35.69
+C1CCC2=C(C1)CCC2,32.385
+CC1(O)CCCC1=NO,36.0
+CC(C)C1CCC(=N)O1,35.463
+OC(C#N)C1OCC=C1,30.153
+N=COCC(=O)CC#C,33.717
+OCC1CC2(CO2)C1,30.024
+CC1=C(F)C=NNC1=N,29.409
+C1C2C3OC4CN2C1C34,24.5
+CC(=O)CC(C)(O)C#N,36.152
+C1CC1C12CC(CC1)O2,31.196
+CC(C)(C=O)NCC#N,36.806
+C1C2C3C4C=CC2C1C34,26.133
+CC1C2C3N1C2C31CN1,30.182
+C1C(=C(CO1)C#N)C=O,28.2
+OC1CC2OC(C#N)C12,29.208
+CC1(O)CC1C1CO1,31.408
+OC1CN(CC#N)C1=N,31.667
+CCC1=CC(C)OCC1,36.286
+CC1CC2(CO2)C11CO1,32.541
+CC12CC(O)C1C(=O)O2,31.388
+Cc1c(nccc1F)C,30.99
+CC1NC1C(=O)C(N)=N,34.52
+O=C1CCC1C#N,22.635
+CC1CC2C3C4C1C4N23,29.408
+O=C1C2CC(O2)C2CN12,26.191
+COC(CC#N)C(C)C,39.153
+C1CC11COCC11CO1,30.793
+C#CC12CN1CC=C2,26.813
+CC(CN1CC1)NC=O,35.452
+C1OC2CN=C3OC1C23,25.08
+CC12C3CC(CC1=O)N23,29.593
+NC(C#C)C1=CON=N1,29.795
+C1C2C3C4C5C(C3N45)N12,24.232
+CN=C(C(=O)N)OC=O,33.209
+CCN1C(=N)OC=C1O,32.945
+OC1CCC(=O)C11CN1,31.754
+CC1C=C2COC2C1O,32.133
+CC1COC(C#N)C1=O,30.518
+Cc1c(cco1)CC#N,30.376
+CN1CCOC(=O)C=C1,30.944
+O=CC1CCOC1=O,25.07
+OCC1OC2COCC12,30.189
+c1cn2c(n1)[nH]c(n2)N,26.79
+O=C1C2CC3C2N3C1=O,25.352
+CC12NC1CC2CC#N,32.782
+Cc1c(c(no1)N)OC,33.177
+CCC1(O)C2CC(O)C12,36.587
+CC1N=C2NC3(C)C1C23,32.065
+NC(C#N)C1C(O)C1O,34.22
+CCC(=O)NC(=NC)C,38.405
+CCCC12CC1C(=O)N2,33.776
+CNC1=NCC(N1)C#N,31.491
+CC(C)(O)C1NC1C#C,38.002
+OC1=CNC(=C1)C1CO1,30.432
+CCC(=NO)C#CC#C,35.445
+OC(C=O)C1(O)CCC1,34.758
+C1CC23CC(CC12)C=C3,29.322
+CCC12CN3C1C2C3C,34.064
+OC1CC2OCC12C#N,29.525
+CNc1cnc(cn1)O,30.203
+CN1C(CC1=O)C#C,29.062
+OCCC1CC(C1)C#N,34.455
+c1cn(ccc1=O)C=O,26.688
+CCn1cncc1CO,32.744
+COc1cccc(c1)O,31.068
+OCC(O)C1=NON=C1,29.503
+C1CC11C2C3C=CC2N13,28.099
+CN=C1OC(C)C1C=O,33.428
+OCC1C(O)C11CCO1,33.587
+OC12CC3N=COC1C23,27.481
+CN1CC1C(O)C1CC1,36.928
+CN=COC1CC1O,31.19
+COC=NC(CO)C#C,36.384
+COCC(OC)C1CN1,36.979
+CC1CC(=O)N2CC12,27.562
+N=COCC1CCO1,28.362
+CC12CC1C(CC#N)C2,33.527
+CC#CC(CO)N1CC1,36.487
+CCc1cc(ccn1)F,29.807
+NC(=O)C1CC(=N)O1,27.403
+CC12NC1C1OCC21C,32.802
+CC1CC1OC=O,26.065
+CC1=CC2CC1COC2,31.047
+Cc1c(c(=O)onn1)F,27.591
+COC(C)C(C)CC=O,40.025
+CC(C)C(=O)C(O)CO,38.575
+c1c(c(c(=O)on1)N)F,27.722
+N=C1COC(=N)N1C=O,27.923
+O=CC1CC=CC11CC1,31.608
+CCC1NC1C#N,26.072
+O=C1CC23CC12N=CO3,25.74
+CNC(=O)COC(=O)N,34.607
+CNc1c(cc(o1)N)O,34.801
+CCC1=C(COCC1)C,36.455
+c1c([nH]nn1)C2(CC2)O,29.271
+N=C1OC2CNC1C=C2,27.376
+c1c(onn1)C2(CC2)O,29.15
+CCn1c(=O)n(nn1)C,31.248
+O=C1C2CC2C2CC12,25.16
+C1C=Cc2c1nc([nH]2)O,27.749
+CC(=O)C12CC(=O)C1O2,30.328
+COCC1(CC1O)OC,37.624
+C1C=C(CO1)CC=O,27.292
+N#CC1OC1(C#N)C#N,27.102
+CC1(CC1)CN(C)C=O,37.168
+OCC(O)C1=NOC=C1,30.38
+O=C1CC2N=COC12,22.746
+NCC1(OC1CO)C#N,34.396
+COC(=O)C1CCN1C,34.402
+O=C1CC2C=CCCN12,28.741
+N=C1NC2(CC2O1)C#N,27.958
+CC12CC3C(C1)C23O,29.221
+CCC1N2CC2C1(C)O,37.174
+N=COC1=NC=CC=C1,27.161
+O=CCCC1COC=N1,30.603
+COCCc1cnoc1,30.989
+CC1=CCCOC1,25.817
+COc1cnc(nc1)O,28.346
+c1cc(nc(c1F)F)F,24.583
+CCC#CC1(C)CCO1,36.705
+CC(=N)OCC(C)(C)O,40.596
+CN=COCC1(CC1)O,35.141
+OC1C2NC=NC12C=O,29.254
+CC(=O)C1(CCO1)C=O,32.717
+CC12COC3C(N1)C23O,31.109
+CC1C(C)C(C)=CC1=O,35.72
+O=C1NCC=CC1C#C,30.71
+C1CC(N1)C1=NOC=N1,26.63
+CC1COC(=N)N1C=O,30.696
+CCC(OCC=O)C#N,34.946
+N#CC12CC(C1)CC=C2,29.228
+O=CC1OC2(CC2)C1=O,29.589
+COC(=NCCO)C#N,34.039
+CC(C1CC1)C(C)=NO,38.557
+CC1OC1CC#CC=O,33.371
+CC12CC3(O)C1C2C3=O,31.452
+O1C2C3C4C=CC13C24,22.041
+CC1=CCC(C1)N1CC1,34.143
+CN1C2C1C(=O)OC2=N,28.175
+CC(C)OCC1CC1O,39.282
+NC(=O)C1C2OC(=O)C12,28.489
+NC(=O)C1C2OC(=N)C12,29.534
+C1C2C3COC1C23,20.641
+CCC(C)C#CC(C)=O,38.937
+CCN1C2C3CC3(O)C12,33.548
+C1CC(C1)(C#CC=O)O,33.187
+ON=C1COC2CC2C1,31.021
+OC12C3OC1C1OC3C21,25.277
+CC1C2CC1OC(=O)O2,28.597
+O=CC12NC1CC21CO1,29.209
+CCN1CC(C1)C#N,29.822
+CN1CC2(C1)CO2,25.42
+CC1=CCC2OC(=N)C12,30.026
+C(#N)c1c(n[nH]n1)C#N,23.923
+CC1C2OCCCC12O,34.397
+C1C(OC=N1)(C#N)C#N,26.665
+CCOC(=O)N1CC1C,35.261
+CC1(C)OCC1OC=O,34.497
+CC12CC3CC(C=C1)C23,30.85
+CC12CC(=O)C1C1OC21,30.109
+CC12OC3C1C1C2C31O,29.599
+C#CC(C1CN1)C1CO1,32.873
+NC1=C(O)C(=N)NC=N1,30.329
+C(C(=N)NC(=N)CO)O,35.403
+CC1C2CC1OC(=O)C2,30.371
+CC1C(CO)C1CC#N,36.135
+C1c2c(non2)N=C1N,26.237
+O=COCC1CC1C#C,32.919
+OC(CC#N)CC1CC1,35.574
+CC1(CC#C)C2COC12,33.955
+OCCC(O)C1COC1,36.127
+CC1=NC2CC(O1)C=C2,28.698
+c1nc([nH]c(=O)n1)C=O,24.926
+OC1CC1C1CC(=N)O1,31.621
+C1OC11CCC11CO1,27.012
+O=CC12NCC1C2C#N,29.145
+CN=C1CC(O)CO1,29.396
+CCC1OC1C1CCO1,33.72
+CC12OC1C(O)C21CC1,33.354
+C1CN1c2n[nH]nn2,22.639
+CC1OC(C(C)=O)C1=O,33.256
+CC(=O)NC(=O)C(=N)N,34.074
+NCC1(CC(=O)O1)C#N,30.902
+CN=C1NC(=N)CO1,27.384
+C1OC2CCOCOC12,29.178
+OC12CC(C1)(C2)C#N,26.956
+Cc1c(c([nH]n1)OC)O,33.721
+c1c(oc(=O)[nH]1)CO,26.099
+C(CO)N=CNC(=O)N,35.602
+OC1C2CCOC1C=C2,29.239
+CC(=NC)OC(=O)C#C,34.588
+CCC#CC1(CC)CO1,37.542
+C1CC11CC2OCCC12,31.088
+CC(CCC=O)C#C,33.402
+COc1cc[nH]c1CO,33.423
+O=CC#CC1(CO1)C=O,29.813
+CC(=NO)C1OC2CC12,32.783
+CC1CN1CC(O)C#C,37.309
+O=CC1CCNC1C#N,30.519
+C#CC1CN(C1)CC#N,32.143
+CCOC1OCC=C1,29.197
+OCC(O)CCC1CO1,36.508
+CC12OCC1CC2C=O,32.004
+CC1(CN=C(O1)CO)C,35.268
+CC12CC(O)(C#N)C1N2,32.786
+CC12C3C4C1N2C(=O)N34,26.484
+CC(C)C12CC3OC1C23,33.368
+OC12CC3CC(CC13)C2,30.328
+O=C1C=CC2COC1O2,25.704
+CCC1C2CC1C2C#C,34.415
+O=CC1OC2=NCCC12,27.699
+COC1OCCC(C)=C1,34.622
+OC12CC(C1)C(=O)C2,26.842
+O=C1CC2CN2CCO1,29.493
+CNC(=O)C1CC1OC,35.91
+COCC1OC2CC12C,35.055
+OC12C3NC1C3C2C#N,27.994
+c1(c(=O)[nH]nc(n1)F)N,26.78
+C1OC23C4CC(C12)C3O4,26.359
+[NH3+]CC(C#N)C([O-])=O,36.4
+CC(C)C(F)(F)F,26.861
+OCC1CCC1=O,25.415
+CC1N=CNC1=O,22.863
+CCC1(C)CCC1(C)C,42.409
+CCCCN(C)C(=O)C,40.41
+CCN1C(C)CNC1=O,34.9
+CCCC#CC(O)C#N,36.102
+CCn1cc(oc1=O)O,31.801
+C(C1C2CC1C2)N1CC1,31.731
+C1OC2C1C1C3NC3C21,26.951
+COCC1C(C)C1CO,38.103
+C#CC1COCC11CN1,31.593
+c1cc([nH]c1CC#N)N,31.506
+CCC1C(C)CC1=O,32.836
+N#CC12COC1C=CC2,27.818
+CCOCC1OCC1=O,33.692
+C1CC11CC2CC2C1,28.584
+COCC(=NCC#N)N,35.113
+O=CC12C3CN1CC23,24.207
+C1CCN=C(NC1)C#N,30.878
+CN1CC2CC(C#N)C12,31.443
+COC1CC2CC12C=O,32.745
+CC1(CC(=O)C(=O)O1)C,32.39
+CCC12C3OC(C13)C2C,33.636
+N=C1OC2=C(O1)C=CO2,24.345
+CC(C)(C)C1C2CC1C2,37.706
+CNC(=NC)C(F)(F)F,34.265
+CC1(CN(C(=O)N1)C)C,35.991
+C(=O)C(C=O)N=CN,29.638
+CCC12CC1C(=O)C2O,34.108
+CCN1C(C)C1CC#C,38.796
+C1CC(C1)N2CCC2=O,31.505
+CC12COC3CN1C23,25.985
+O=CC1CCOC2CC12,30.715
+Cc1cc(cc(n1)C)O,32.884
+CC1OCCC(=O)C1=O,31.293
+CCC12NC3C1N(C)C23,33.413
+CCNc1coc(n1)N,33.545
+N=C1OC2COCC1O2,26.226
+COC=NC12CC1OC2,32.043
+CC1(CC1)C1(CN1)C=O,34.857
+C1C2OC3C4OCC12C34,26.084
+CC1(O)C2CC2C1C#C,35.34
+CCCC(C)(C)CC#N,41.048
+CC(C)C#CC(N)C#N,37.479
+O=CC12CC(C1)C(=O)O2,27.275
+CNC(=O)CCOC,33.697
+CCn1c(ncn1)C#C,30.332
+OCCC1CC1CC#C,37.622
+O=C1NC23CC4C2NC134,25.99
+COC(C=O)C#CC#C,34.046
+NC12CC1(C#N)C1OC21,29.822
+COc1cnc(o1)O,25.62
+CCOc1c(c[nH]n1)N,33.91
+CCC1C2C3CC1C23,28.727
+CC12CN3C4CC1C2C34,28.927
+CC12CCN3C1CC23,27.209
+CC12C3CC1=CC1C3N21,28.156
+CCOCCC(C)O,36.907
+CC1COC1C1CCC1,34.535
+Cc1coc(c1NC)N,35.282
+CN=C(C(=O)C#N)N,29.433
+Cn1ccc(c1)CC#C,33.387
+COc1c(nccn1)F,27.096
+CCC1(C)CC1NC=O,37.84
+CC#CC(=NC)NC=O,35.118
+C1CCC=CC=CCC1,34.475
+CC1CC2(C)CC12C#C,36.946
+C1C2CC3(CC4NC34)C12,30.147
+C1C=C2C3C4C1C2N34,22.241
+c1c(c(nc(=O)[nH]1)O)N,29.228
+C#CC1C2CN3CC1C23,28.983
+OC12CC1C(=O)CC2=O,29.542
+CCC1(C)C(O)CC1O,39.785
+C#Cc1cccnc1O,28.414
+ON=C1CC2(CC2)C1O,33.732
+CC1C2NC3C1(O)C23O,32.959
+COC1CC(C)C1=NO,36.184
+CN1CC1CC1CC1,32.336
+CN=C1OC=CN=C1C,31.29
+NC(C#N)C#CC#N,27.063
+CC#CC12CC1C(C)O2,34.424
+CC1C2C1C(C=O)C2C,34.764
+OC12C3CC1COC2C3,29.944
+CC1NC11CC2(CO2)C1,33.487
+COC1=CNN=NC1=N,29.268
+OC1C(=O)C2CC12O,28.209
+c1(noc(=O)o1)N,19.934
+CN(C)C(C#N)C1CC1,36.488
+c1c(c(ncn1)N)N,25.901
+OC1C=CC2=CNC=C12,28.648
+CC1CC=CNC(=O)O1,31.403
+CC1OC(=O)C1(C)CO,34.89
+C1C2CCCC=CC12,28.613
+CC(N)C1=C(N)N=NO1,33.158
+COC1CCC(C1)C=O,34.087
+COC(CC#C)C=O,31.934
+c1c(c(n[nH]c1=O)F)N,28.441
+CNC(=N)NC(=O)C#C,34.605
+N=C1OCC11CCO1,25.549
+C1C2CC3CCC(O3)C12,29.19
+CC12OC1C1CCC21,27.854
+OCC1(CC[NH2+]1)C([O-])=O,31.665
+CNc1nc(on1)CN,32.17
+c1cnn(c1)CCC#N,28.603
+CNC(=O)C1COC1=N,31.554
+C1C2C3C4C5C(C5N24)N13,23.305
+CN1C=CC(=O)NC1=N,29.819
+OC1C2C1C1(O)CC2C1,31.642
+O=C1C2CC3CN2C13,22.731
+O=C1OCOCC2OC12,26.924
+N#CCC12C3CC1OC23,27.855
+c1n[nH]c(=O)n1C(=O)N,28.017
+Cc1c(nc[nH]1)CC#C,32.498
+CC1(N)C2CNC12C#N,33.532
+CC12CC1OCC21CN1,32.337
+O=C1CNC(CC#N)C1,30.904
+CC1OC2C3OC1C23C,31.086
+CCC1(N)COC1C#N,34.966
+FC1=CNC(=N)N=C1,23.5
+CN1C2C3C4C3C2(O)C14,29.684
+NC12CC3OC1(C#N)C23,28.826
+CC1(CC1)C2(CC2)C#C,36.954
+OC1C2C3C1CC23C#C,31.06
+COC1COC11CCC1,33.565
+CC1CCN(C=O)C1=O,31.592
+CC(C)(CO)N1CC1,35.591
+CC12OC3C4C(C13)C24O,29.573
+COC12CC=CC1C2C,34.435
+C1C(CO1)CC=O,24.457
+CC1=CC(O)COCC1,34.512
+O=CC1CC(C=O)=CN1,29.514
+OC1C2C3C2C1(O)C3O,31.381
+CC1CN(C1C)C(C)=O,37.171
+CCC(C)(OC=N)C=O,37.51
+C1OC2CC1OCOC2,28.313
+CC1CC2CC(=O)OC12,30.418
+CCC1(C)OC1C,31.318
+CC1OC(CC1=O)C=O,31.536
+CC1OC2CC(=O)C12C,33.361
+CC1CC2(CO)OCC12,34.16
+CC1CC(C)(O)CCO1,37.657
+O=C1CC=CC(O1)C#C,29.766
+NC1=CC(=N)OC1CO,32.249
+CC(O)C(C)CCCO,42.73
+CN1C2C3C1C2N3C,28.073
+CC(C)C1C2OCOC12,33.637
+CC(O)C(CO)CCO,41.536
+[O-]C(=O)C(=O)CNC=[NH2+],32.509
+CC12CC1(C)C1CC1C2,35.24
+Cc1cc([nH]c1O)OC,35.394
+OC1CCOC(=O)C1=O,29.206
+CC1OC2C(C#C)C12C,35.014
+C1CC1N=C2COCO2,30.043
+CCNc1ncnnn1,29.227
+NC1=NON=CC1=N,25.062
+CC1C2C3CC1(C#C)N23,31.456
+O=C1N2CC2C11CO1,24.109
+C1C(CO1)(C#CC#N)N,31.054
+OCC12CCC1OC2,28.871
+CC(=O)Cn1ncnn1,28.293
+OCC12C3C4C(CC14)N23,28.239
+CC1=CCC2COC1O2,29.635
+CC(C)C(=NO)C(C)O,40.973
+NC1C(=O)N2CC12C#N,29.421
+CC1C(CNC1=O)C=O,32.221
+CC12OCC3(O)C1OC23,29.997
+CC#CC1OC2CC2O1,31.005
+CC12C3CN1C(C=O)C23,30.395
+C#CCC1CC1C1CO1,33.8
+O=CC12CCCC1N2,26.969
+COC(=O)C(O)C(C)=O,34.901
+CC1OC23CCC12OC3,31.015
+C(C=O)OCC(=O)CO,34.071
+COC1(C=O)C(O)C1O,34.289
+OCC12C3OC1C(O)C23,30.886
+C#CC1CN1,17.704
+CCc1ccnc(=O)[nH]1,30.045
+CC1(O)CC2CC3C2C13,32.78
+NC(C#N)C1NC1CO,34.816
+OCCCC(C=O)C#C,37.156
+O=C1NCC2C(C#N)N12,27.025
+CC1=CCC2C1OC2=O,28.982
+OC1C2(O)CC1(O)C=C2,33.609
+CC1=CC2NC2C1C#N,30.251
+CCCC12CCC1CO2,35.195
+CC1C2C(O)C3CN1C23,31.192
+C#CC12CC3C(C1)C3C2,29.935
+CCC12OCC3C1OC23,30.233
+N=C1C=CNN=C1C#C,28.999
+O=C1NC2CC1C1NC21,26.647
+CC1CC11C=CC2NC12,31.984
+CCOCc1ccno1,31.238
+[NH3+]C(CC1CC1)C([O-])=O,34.8
+CC#CC1(CO)CC1C,38.58
+NC(=O)C1C2CN1C2,26.804
+Cc1nc(=O)cno1,24.119
+C1OC2C3NC22C1OC32,28.525
+CC1CCCCC(=O)O1,33.835
+CC1CC2(OC12)C1CC1,33.681
+COC12CC(C1)CC2=O,31.264
+C1C=CC2C3OC3CN12,27.164
+C1CC23NC2CN2C1C32,27.485
+CC(CC1CO1)C(N)=O,36.372
+CCC1C(=O)CCC1=O,33.258
+CC1=C2C3C(C2O)N3C1,30.888
+OC1C2CC11CCCN21,30.975
+CC(NC=O)C(C)C#N,36.119
+CCC12CC1CC(=O)O2,31.967
+C#CC1=CCC=CC=C1,31.096
+CC1OC(=N)C1CC#N,31.861
+O=C1CCC=C1C1CO1,29.464
+CC(CC#C)C(C)C#C,40.153
+CC(C)([NH3+])C(N)C([O-])=O,38.385
+c1noc(=O)c(=O)o1,21.187
+C1CC2C3OC4C3C1C24,25.711
+NC(=O)CC(C=O)C#C,35.06
+C1CCC(C1)C(=O)N,30.709
+CCC(C)CC1OC1C,40.512
+C(C=O)c1nnon1,22.802
+NC(=O)C(=O)C(O)C#C,33.835
+CC12NC1C(C#N)C2O,31.808
+CC(O)C(CO)C(N)=O,38.757
+COC12CC1(CC2)C=O,33.089
+CCC1CC1C,26.871
+CCC12CC(O)C1O2,30.336
+OCCCC12CN1CC2,35.282
+Cn1c(c(cn1)N)O,28.483
+CC1CC2CC(O2)C1=O,30.448
+CN1C2CC1(C=C2)C#C,32.262
+c1(c(n[nH]n1)O)C(=N)N,28.853
+C1C2OCC3CC(C3)C12,29.998
+CNC(=O)CCNC=O,35.693
+OCC1C2CC3OC1C23,29.733
+Cc1cc(nn1C)O,29.264
+CC1CCCCC(O)C1,37.828
+O=C1NCC2CC3C2N13,26.935
+CC(O)CC1CC(O)C1,38.733
+CC1=NOC(N)=NC1=N,30.755
+CN1N=CC=C(F)C1=N,28.679
+CC1(CCOC=N1)C,30.447
+CC1C(O)CC1NC=O,34.91
+OCC1=NCC2CC2O1,30.488
+CC(C)(C)C(C#C)C#N,39.047
+Cc1c[nH]nc1C,25.519
+N#CC12NC3C=CC1C23,26.495
+NC1=C(C=O)C2CC1O2,29.553
+c1c(cncc1O)C#N,26.784
+CC1OCC2(O)CC12O,34.632
+CCC(C)(C)N(C)C=O,41.05
+OC1CC=CC1CC#C,33.971
+CC1(C)CC2CC2(O)C1,37.275
+OCC1CC2(O)CC12,30.956
+COC(C#C)(C#N)C#N,32.547
+CCC12CC(C=C1)C2C,35.425
+CNC(C#N)C(N)C#C,36.741
+COC(CO)C#CC,33.978
+NC1C(=N)N2CC12C#N,30.074
+COC(=O)COC(=O)N,33.237
+c1cnc(cn1)CCO,29.573
+CCC1(C#N)C2CCN12,32.688
+O=COC12CC(C1)CC2,30.063
+CC1C=CC2C(O)C12C,35.219
+CC1=CCC=CCC=C1,33.862
+O=CC1=CC2COC1O2,26.069
+OC12CC(C1)(C=O)C2=O,30.252
+COC1CC2C3OC2C13,29.479
+CCC(C)C(=O)CO,34.907
+ON=C(COC=N)C#C,33.331
+CC1CC1(O)CN1CC1,36.927
+CCC1CC(C1)C=O,31.91
+CC(O)CCC(C)CO,42.787
+N=C1NC=NC(=N)C=N1,26.704
+CC1C2C3CC1(C#N)C23,30.248
+CCCCOCC(C)O,41.814
+CC(=O)C(O)CCC#N,35.142
+c1c(onn1)OCC=O,28.16
+C1C=C2CN=C3NC1C23,26.258
+CNCc1c(non1)N,31.455
+CCC1(C)OCC1C#C,37.457
+C1C2N3CC22CC=CC132,27.12
+COCC1OC(C)C1O,36.593
+CC12C3C4C=C1CC2N34,28.451
+CCOCC(CO)OC,39.064
+N#CC12C3C1N1CC2C31,25.078
+OC12CCC1OC(=N)C2,30.931
+CC1CCC2=CNN=C12,30.123
+N#CC12NC1CC21CC1,30.091
+CC1OC2CC1C(=O)O2,28.018
+c1c(nco1)C2COC2,26.624
+C1Cn2c1nc(n2)O,23.011
+OCCN1C2C3OC2C13,30.318
+N=C1OC2C1C=CC2=O,25.899
+[O-]C1=CC=NC=CC1=[NH2+],28.276
+C1C2C3C1N2C31COC1,27.457
+CCC1(C)CC2(C)OC12,38.056
+O=CN1CC2C1C1CN21,27.805
+OC12COC(C1)CCC2,31.899
+OC(C=O)C1=CC=NO1,27.849
+CC1(O)C(=O)COC1=O,31.08
+C#CC12CC(C1)(C2)C#N,30.31
+COC=NCC(=O)OC,34.981
+C#Cc1cc(=O)[nH]nc1,27.538
+OC1CN2CCC12C#N,30.466
+COC(C#C)C#CC,33.074
+O=C1CC2(O1)C1CCC21,28.685
+CC(=O)C#CC(O)C#N,32.996
+CC1CNC(=O)C(C)O1,34.227
+CC12OCC3C(C=C1)C23,29.497
+CC1C2C3(C)NC3C12C,36.612
+CC1(CO1)C#C,22.957
+CCc1c(c(c[nH]1)N)O,35.732
+c1cnc(=O)[nH]c1N,25.395
+CCc1c(nc(o1)N)N,34.522
+CC(CC#N)NCC=O,35.484
+CC1CC2CC2C11CO1,32.745
+CCC12COC3C1NC23,30.574
+C#CC12CC1OC2C#N,29.524
+CC1N(C)C2CC12O,32.343
+COCC(C#N)C(N)=O,34.681
+O=C1C=C2CC3C2N13,22.63
+CCC1CC1(C)CC#N,37.791
+CN=C1OC(N)=CC=N1,31.39
+CCCc1cc(co1)C,35.073
+CC1N2C3C=CC2C13C,32.027
+CCC1COCC1C,32.854
+C1CC11C2OC2C11CO1,29.467
+CC1CN2C=CC=C12,26.739
+CCOc1cc(no1)N,32.31
+CCC1=NCC(=O)CO1,31.976
+C1CC2CCC3C1C23,26.168
+OCC12CC(CC1)O2,28.0
+OCC(=O)C1OC1C#C,32.265
+O=C1C(CC11CN1)C#C,31.33
+CC1(C(N1C=O)(C)C)C,39.678
+CC12OC1C1C3OC1C23,27.706
+O=C1C2CC2CC2CN12,28.633
+CCC(OC)C#C,30.661
+COC1C2NC2C1=O,27.091
+O=CN1CC2CC1CO2,27.926
+CC1=CC(=O)C(C1)(C)C,36.18
+C#Cc1cncc(n1)N,29.36
+O=C1CCOC2CC2N1,29.787
+CCCOCC#CC=O,35.861
+COC1C2C3CC1(C)C23,33.337
+CC(=O)C(O)C#CC#C,34.61
+CC12NC1C1COCC21,30.654
+CNc1ncc(=O)[nH]n1,29.432
+c1c(nno1)C2(CC2)O,28.885
+N#CCCC12CC(C1)C2,31.758
+C#CCn1c(=O)[nH]nn1,28.16
+COC1C2C3CC3C12O,33.385
+CC1(CC(C1)N2CC2)C,37.442
+NC1(COC1=N)C1CO1,31.371
+N#CC12C3CC1CCN23,27.521
+C1NC1C12CC1OC=N2,28.187
+CC1CNC1(C)C#N,31.336
+CC1=C2CC3C2C3(O)C1,32.188
+CC12OC3CC1N1C3C21,26.971
+Cn1ncc(n1)N2CC2,29.147
+CCC1OC2CC1C=C2,31.533
+CCN=C1C=CON=N1,36.339
+CN1CC(=CC1=O)CO,32.978
+CC1(O)C2NC2C1=O,28.743
+CC#CC1CC1C1CC1,35.901
+CC1N2CC2CC1(C)O,36.104
+CCC1CN1CC#C,33.077
+N=C1OCCC2CCC12,30.339
+CCC(O)C(O)C(C)C,43.442
+CC1=CCCC11CC1O,34.94
+C1OC2C3OCC12C=C3,26.42
+O=C1CC23OC4C2NC134,26.16
+CC1C2CC1(C#N)C2C,33.679
+CC1(CC(=O)C1)C2CC2,35.051
+c1cc2c(nc1)COC2,25.698
+CC1C2CC1C2=O,23.78
+COC1(CCOC1)C#N,32.32
+C1C2OC3C4NC13C4O2,27.013
+C1CC1C1C2COC12,27.397
+CC(=NO)C1COC=N1,31.484
+CC1C2C(O)C2CC1O,33.96
+CC12CC1C1C3CN1C23,29.424
+OCC1COCC1=NO,32.601
+CCCNC(=O)OC=N,35.24
+CC1(CN1)C1(CO1)C=O,33.131
+CCC(C)(O)C(=O)NC,40.452
+c1c2c(no1)CN=CO2,23.741
+CC1(COC1)OCC=O,34.043
+Cc1c(c(=O)[nH]cn1)N,30.752
+CC1CC2CCC1C2=O,31.561
+CC(C)(C)OC(C)(C)C,45.934
+CC1(CNC(=O)C1=O)C,33.269
+CC1=CC(=O)C(=O)C1O,30.827
+CCC1C2OC=NC12C,33.125
+CC(=O)C(CC=O)C#C,35.497
+CC12CC1C(CC=O)O2,33.132
+N#CCC#CC1CCO1,30.788
+CC(O)CC1CCC1,34.322
+C1C(=CC(=O)C1=O)CO,30.298
+CCC12CCOCC1O2,33.203
+Cn1cc(cc1C#N)N,31.91
+CCC(=O)c1ccco1,30.668
+CC1(C)OC2CC1C=C2,32.822
+CC12CC1C=CC2C#C,33.354
+N#CC12CC1C1(CC1)C2,30.807
+c1cncc(=O)nc1N,28.415
+CCC1N2CC1(O)C2C,36.483
+CC(C)C(C)(O)C1CC1,41.942
+CC12OC1C(=NO)C2O,32.57
+CC12C3CC1(O)C(=O)N23,30.325
+C1CC12CCOC2=O,26.06
+CC12OC3=NCC1C23,26.026
+OCCN1C=COC1=N,31.608
+Cc1c(n(nn1)C)C=O,30.438
+CN1C(CO)C1CCO,38.686
+CCNc1cc([nH]c1)C,36.552
+CC(C)N1CC1CCO,40.057
+O=C1N2CC3C2C13C#N,25.586
+CC12NC1C1OC21CO,32.528
+CC1C=CC(O)C2CN12,33.252
+N=C1CC2COC2CO1,28.553
+OC1C=C2C3C4C1C2N34,26.629
+CN1C(=N)N=CN=C1O,28.345
+Cc1cn(cc1C#N)C,32.07
+Cc1coc(n1)C2CC2,30.712
+CC12CC3C(O1)C23O,27.881
+CC1OC11CCCC1C,36.022
+CCc1cn(cn1)C=O,30.458
+N=C1C=C(ON=N1)C#C,28.391
+N#CC12CC1N1CC2C1,27.334
+CC1(CO)C2NC2C1=O,32.821
+OC12CC3C1C1CC2N31,27.424
+Cc1cc(on1)C(=N)N,31.516
+CC1CC=CC1(C)O,33.223
+N#CC12CC1N1CCC21,28.336
+CCC(C(C)O)C(C)O,43.391
+CC12CC1C1(CO)CC21,35.087
+O=C1CC2C3CC3N12,24.141
+O=CC12CC(N1)C21CN1,29.581
+OCC#CC1(CO)CN1,35.214
+CC(CC1C[NH2+]1)C([O-])=O,33.982
+CCC1(C)CC2C1N2C,38.031
+CN1CC2(O)C3NC3C12,32.141
+CN1N=NC=NC1=N,24.087
+N=CN1C(=O)CCC1=O,28.641
+CC1(CO)C2CCC1O2,33.774
+c1c(c(=O)[nH]nc1O)N,29.614
+OCC1N=COC11CC1,30.889
+CN=c1occ(o1)C#N,27.982
+CCOC1=NCC2NC12,31.337
+C#Cc1cc(=O)[nH]cn1,27.334
+CC1=NCC(=N)N1C=O,30.074
+CC12CC1C(C2)=NO,29.969
+CC(CC#CC#C)C#C,36.732
+CCC(C#C)C(C)C#N,38.093
+c1c2n(cn1)C=CCC2,26.777
+CC1CCCC1(C)C#C,38.19
+COC(C)C(C=O)C#N,35.453
+c1c(=O)nc(on1)C#N,24.27
+C#CC12C3C4CC1C4N23,27.201
+CC1CN1C(=O)CO,30.605
+CCc1cnc(o1)NC,33.533
+C1C=C2CC=CC3C1C23,27.975
+OCCC(O)(C#C)C#N,36.4
+CCOc1[nH]c(cn1)C,33.719
+CNC(C#N)C1NC1C,36.0
+COC1C(OC)C1(C)O,38.78
+CC(O)CCOC(C)C,42.597
+N#CC1N=C2NC3C1C23,26.101
+Cc1c(nnn1C)C#C,31.897
+OCC#CC12CN(C1)C2,31.546
+CC1OCCCC1CO,36.387
+O=C1C2C3OC4C3N2C14,23.223
+O=C1OC(C#C)C2NC12,27.97
+OCCCCC(O)C#C,39.528
+c1c(cn(c1O)C=O)N,31.502
+CC(CC(N)=O)OC=N,36.603
+CCCc1[nH]ccn1,29.152
+CC1C2CC2C1CC#N,33.192
+OC1CC11OCC1O,29.183
+Cn1c2c[nH]cc2nn1,27.158
+O=C1OC2OC1C=C2,21.118
+CC1C2CC(=O)C(=O)C12,30.468
+CC(O)C1C2C3OC2C13,31.733
+C#CC12OC3CCC1C23,29.185
+OCC1OC(=O)C1O,27.947
+NC(=[NH2+])C1=CC(=O)N[CH-]1,33.331
+C1CC(=NO)C1,21.872
+CCNCC(O)C#N,32.352
+N#CC1CC2CC=CC12,28.963
+CC1OC11CCC1(C)C,38.132
+OCC1CC=CC=CC1,33.978
+OC1CC2C3OC1C23O,29.61
+CC(=O)CCC=O,27.576
+CC1C=CCC1C1CC1,34.875
+CC12CC3CC3(O)C1O2,32.527
+CC1NC(=O)C2OCC12,30.021
+c1c(coc1CC#N)N,30.264
+CC1=C(CCC1)CO,32.406
+OCCC12COCC1N2,32.661
+C#CC#Cc1cnno1,26.464
+COCC(O)CNC=O,36.485
+CCC1OC(C=C1)=NC,34.002
+Cc1c(cco1)N,25.193
+CC(C)C1(CC1C)C=O,39.154
+CC1CCC11CN2CC12,33.245
+COC1CC1(C#N)C#N,31.634
+OCC(C=O)C(O)C=O,34.506
+CC1OC1C(O)CO,32.506
+COCCC(C#C)C#N,35.654
+CC(O)C1(C)COCO1,35.801
+OC1CNC1C#CC=O,31.718
+OC1C2C3N2C2C1C32O,28.5
+CC(=O)C1CC2(C)CC12,35.296
+CN=C1OC(F)=CC=N1,28.313
+N#CC12CC1NC2,22.294
+O=C[CH-]C(=O)C1CC[NH2+]1,31.433
+CC1CC(C)(C1)C=O,33.052
+CCC1C2CC1(O2)C=O,32.787
+CC1(COCOC1)C=O,32.432
+CC1(CC2CN12)C=O,28.758
+CC(C)C(O)C#CC=O,37.566
+O=C1CC2CC2NC=C1,30.149
+Cc1c2c(no1)C=CC2,27.793
+OC12COC34CN(C13)C24,27.153
+COC(C)C(C=O)C#C,37.466
+CCN(C)C(C)C#N,34.642
+CN1C=C2COC2C1=O,28.563
+CN=C1C(=O)CCN1C,33.658
+CC12CC1C1C(O)C21C,35.904
+O1N=CC2=C1ON=N2,21.191
+C1C2OC1C1=C2COC1,26.393
+NC1=NCC23CCC12O3,29.374
+CC12COCC1N1CC21,30.711
+COC12CC1C=CC2C,34.442
+CC12OC1CC2(C)C#N,33.413
+OCCC(O)C#CC#C,36.971
+N#CC#CCC1CO1,26.563
+CC(C#C)C1=NC=CO1,30.766
+CCOC12CNC1C2O,34.356
+OC12C3CC1CCC23,27.194
+CC1CC2=CC(=O)CC12,31.096
+CC1(O)CC(C1)=NO,32.203
+CN(C=O)c1cnno1,28.593
+CC(C)CC(C)C(C)=O,42.279
+OCCC(CO)OC=O,36.105
+CC1(C)OC(=N)C1N,32.55
+CCC1(CC(C)=O)CO1,36.947
+CN=C(C(=O)N)NC=O,32.813
+CC#Cc1cc[nH]c1,27.981
+CCC(C)(CC#N)C#N,36.476
+CC1N=C(C)OC2CC12,33.046
+OCC1(CO1)C1COC1,32.188
+CC1CC1CCC(C)=O,38.605
+O=CN1C=CCC1C#C,30.618
+CCC1(C)C2NC2C1=O,34.67
+CCN1C2C1C1CC2O1,30.64
+C1C2C3C1CN23,17.203
+O=CC1=CC(=O)C2OC12,26.368
+c1nc(c(o1)C#N)C=O,24.807
+CN(C=O)C(CN)C#N,35.156
+NC(C#N)C1(N)COC1,34.072
+NC(=O)CC(O)CO,33.095
+CC1=CNC2=C1N=NO2,29.652
+OC1(CNC1C#N)C#C,32.358
+C1C2CCOC3CC12C3,30.493
+CC(=O)C1(C)CNC1=O,34.251
+COC12CC1C(=N)OC2,31.201
+CC(=O)CC(=O)C1CC1,34.57
+CC1C2C1C1(CN1)C2=O,31.403
+C1CC(C1)OCCC=O,34.457
+CC12CN1CC(O)CC2,35.11
+C(=O)(C(=O)NC(=N)N)N,33.032
+CC12OC1(C)C1OCC21,32.105
+c1c(nc(o1)C(=N)N)N,31.039
+COC(C#C)C1CCC1,36.285
+OC12CN(C1)C(C2)C#C,31.836
+O=C1NC=NC1CC#C,30.015
+COC(=O)C(O)CC=O,34.229
+CCCC1CN1C(C)=O,37.383
+CC12CC3OC(C1)C3C2,29.934
+CN1CC2C(O)C(=O)C12,31.769
+N=C1CC2NC2C(=O)O1,27.292
+O=CC1OC1(C=O)C#N,28.909
+C(C#N)OCC(=O)C#N,30.108
+CC(C)OCC(=O)C,35.451
+c1coc(=O)nc1C#N,24.968
+O=CC1OCC2OCC12,28.075
+c1nc(c(o1)CCO)O,31.066
+COC(C)C1(O)CC1C,40.36
+OC1CC1(O)C#CC#N,32.29
+CC#CC12OC1CC2=O,30.822
+CC(COC)COC,36.259
+CC1C2C3OC3C12CO,33.26
+CC(NC1COC1)C=O,34.408
+C1C(=NO)C=C(N1)C#N,29.439
+CN1CCOC2CC12,28.943
+C#CC1C2OCC12C#C,31.48
+CC1C(C=O)N1CC#C,34.737
+CC(C1CN1C)C(N)=O,37.802
+NC1=CN=C(OC=N)O1,28.836
+COC1C(O)CC=C1C,35.761
+CC(C)C1(CC(=O)C1)O,38.19
+CCC1C2CCC=CC12,34.322
+CN1CC2(C)NC2C1=O,32.518
+CN1CC(C#N)C2CC12,31.446
+C1CCC2OC3C(C1)C23,30.072
+COCC1(C)CCC=C1,36.686
+CC(=NO)CNC(=O)N,36.694
+N#CCCC1(CN1)C#N,31.474
+CC1CCOCC1,26.989
+CC(O)C12NC1CC=C2,33.765
+COC1(C)COCC1=O,33.965
+CC(=NC1CCC1)OC,36.335
+COC1C2CCC12C,31.69
+CN(C)C(CO)CC#N,38.342
+CC(=N)N(C=O)C(=O)C,34.099
+O=C1OC2C(OC12)C#N,25.08
+c1cn(cc1N)C(=O)N,31.86
+CC1OC(C=O)C1(C)O,35.936
+OC1C2CN=C3NC1C23,27.559
+CCc1cc[nH]c1C=O,31.724
+CN(C)C12CC1OC2,30.804
+CC([NH3+])CCC([O-])=O,32.438
+OC1CN2CCOCC12,30.512
+CC1CC2OCC2C=C1,31.799
+CC1CC2=C(N1)N=CN2,29.571
+O=CC1(CCOC1)C#N,29.805
+OCC1C2CC2C1CO,35.253
+CC(O)C1(C)C2CC1O2,35.734
+OCC1C2CCC1OC2,31.572
+COC(C#C)C(=O)C#C,34.562
+C(C1CN1)C1=NCCO1,30.487
+CC1(CC2(C)CO2)CO1,36.216
+CC(C)CCCC(=O)C,41.702
+CC(C)CCC1CO1,34.824
+CC1OCC1C(O)CO,36.307
+C1C2CCC12,16.868
+COC1C2CC1C(=N)O2,29.943
+CC1C2C3C(C#N)C2N13,28.908
+C#CCC1(COC1)O,30.129
+CC1(NC=O)C2CC1C2,32.662
+CC1OCC11CCOC1,32.383
+CN1C2CC1(CC2)C=O,32.167
+NC1COC1C#N,23.859
+c1cnc(nc1N)CO,30.422
+NC1=CC(=O)C2(O)CC12,31.675
+COC(C)C(OC)C=O,38.416
+CC#Cc1nc(co1)O,29.797
+CCOC(=O)CN1CC1,34.583
+COC1C=CCCC1O,34.396
+CC12CC1(CC2=O)C#C,33.22
+CC1(CC#C)CC1C=O,36.009
+CC(=O)OC1C2CC1O2,30.188
+OC1C2CNC(=O)C1O2,28.753
+c1c(nc(nc1F)N)O,27.89
+CN1CC11CCC1CO,36.282
+OC1C2(O)CC2C11CO1,32.617
+CCC12COC1(C)C2C,37.894
+c1n[nH]c(=O)n1C2CC2,28.689
+C1OC1C1OCCC=C1,30.558
+C1CC11C2CCC1CC2,31.803
+c1cocc1C=O,20.026
+NC1(C#N)C(O)C1CO,34.104
+CCC1(OC1C)C(N)=O,37.298
+CC12C3CC3N1C2C#C,32.83
+COC1C2C1C(=O)C2O,32.026
+CC1C2C1C(C#C)C2O,34.643
+OCC1CC2(CC2O)C1,36.256
+COC1=NC(C)C2CN12,31.817
+C1CC1C12CC1CO2,27.902
+CCC1OC11CC2CC12,33.639
+CC1NC(C=O)C2OC12,31.341
+CC1COC(=O)C(C)N1,33.953
+CC(=O)[C-]1C[NH2+]CC1=O,32.109
+CC1=CCC(C1)C=O,29.63
+COc1c[nH]nc1OC,32.307
+COc1cocc1CO,32.155
+CC1C(O)C2(O)CN1C2,33.8
+CC12OC1C(CO)C2O,34.312
+CC12OCC3C1CC23O,31.486
+C1CC2COC=NC2C1,29.269
+O=CC1CC1CC1CC1,34.369
+O=C1CCC(O1)C#C,26.337
+CC1(CN1C1CC1)C#N,33.919
+CC12C3CN1C(=O)C23O,30.344
+OC12COC1C(C2)C#N,29.881
+Cc1c(cccc1F)N,31.889
+COC1(CC1)CCC#N,35.534
+COC1C=CCC2NC12,31.999
+NC(=O)C1(CN1)C#N,27.508
+C[NH2+]C1CC1C([O-])=O,29.165
+CC1CC2(CO)CC1C2,35.149
+COC1COC1CC#C,34.579
+OCC1C(O)C(O)C1O,34.419
+CC1C=CC2CC1C2,28.472
+CC1OC(=N)C(C)C1O,35.164
+CC1C=CC2OCC12,27.19
+CCC1C2CC(C=O)C12,33.963
+O=CC1C2CC1(N2)C=O,29.148
+CC1CC2OC2C(C)O1,33.721
+CN(C=O)c1cnoc1,28.556
+CC12CCC1(O)COC2,34.365
+CCC1C2OC1C21CC1,33.536
+CCC1=NON=CC1=N,30.142
+CC12CCOCC1N2,28.873
+OC1CCCC=CC1,30.805
+CC(O)CC1C2CC1C2,35.469
+CC(C)(C)C1OCC1O,39.307
+OC12CC(C1)CCC2,29.39
+OCC(O)CCC#N,32.499
+CC1(O)COCOC1=O,31.473
+CC1OC2C3NC3CC12,30.206
+CC1N2CC1(O)C2C=O,32.694
+Cc1c(nccn1)C=O,28.015
+c1cc(c(nc1)O)O,24.823
+OC1CC(=O)C(O)C=C1,31.465
+Cc1ccc(=O)[nH]c1C,32.351
+OC1C2C3C4CC4C2C13,28.756
+OC1C2(O)CCC12O,30.902
+CC#Cc1cc[nH]c1O,32.625
+C1CN1C(=O)CCO,30.46
+CCn1c(cc(n1)N)O,34.257
+CC1(C)CC2C(C#C)C12,36.231
+OC1C2(O)CCC12C#C,34.372
+CC1(C)CN1C(=N)C#N,34.48
+Cc1cc2c([nH]1)nco2,27.358
+c1c2n(nn1)C=CC2=O,23.048
+COC1(C)CC1C(C)C,41.621
+CC1CCCCOC1,31.987
+OCC1CC(=O)C11CO1,32.074
+CC(=O)C1(CCCC1)O,35.858
+NC1COC2=C1ON=C2,27.096
+CC#CC(C#C)C1CO1,34.692
+COC1(C)CC=CC1=O,33.711
+CC1=C2C3CC3N2C=C1,29.332
+c1c(nco1)CN2CC2,28.336
+CC1C(C)C1C1CN1C,38.66
+CC(=NO)C1CC1O,31.886
+C#CC1(CN2CC12)C#C,32.23
+c1c([nH]nn1)COC=O,27.052
+CC1CNC(=O)NC1C,35.099
+CC(C)C1(O)C2CC1C2,36.773
+CC12CC3(C)N1C2C3=O,31.84
+OCC1CC(CC=O)O1,33.478
+CC(C)C(CO)C(C)=O,40.893
+CC(O)C1CCC1=NO,36.165
+NC(C#N)C#CC#C,29.245
+C1CC(C1)OC2CC2,30.323
+N=C1OCCOC1C#N,28.512
+C1C2C3OC2C2C3N12,20.8
+CC(C)C1CC11COC1,36.461
+C1CC23C=CC4C(C24)C13,27.888
+O=C1OCOC2COC12,26.167
+CC12CC(O1)C2CC=O,32.713
+CN1CC2CC12CC#N,32.739
+CC1(C)CC2CC(=O)N12,33.561
+CC1COC=NC1(C)C,35.906
+C#CC(OCC#N)C#N,31.177
+OC(CC1CO1)C1CO1,33.649
+c1c(c(c(o1)O)N)CO,33.256
+CN1C=CC=CNC1=O,30.552
+OCC1(O)CC=CC1,30.736
+O=CCC(C=O)C#C,29.885
+O1C2C3C1C1OC3OC21,21.9
+CC1(CNC1=O)N1CC1,33.251
+Cc1cc(=O)c(no1)C,31.052
+COC12CCC1C1OC21,31.28
+CC1C2CC(C)COC12,35.06
+CC#CC(C)CC(N)=O,38.988
+Cc1c(n[nH]n1)CC=O,30.066
+COCc1cnoc1N,31.702
+NC1C2CC1(C#N)C2O,32.11
+CC(=O)NCCOC=O,34.511
+C1CC1OCCC=O,30.696
+CC1OCCC(O1)C#N,31.442
+CC#CC12CC3OC1C23,30.215
+CC1CNC(=O)C(=O)C1,31.94
+CNC(=O)NCC=O,31.424
+c1c2ncncn2cn1,22.568
+CC1CC2(CC2C=O)C1,34.65
+N=C1C=C2CCN2C=N1,27.08
+N=C1OCOCC2CN12,28.426
+C1C(=O)NC(=O)CO1,24.287
+C1CC11C2C3C4C2C1N34,26.912
+Cc1c(n(nc1N)C)C,36.499
+C1OC1C12C3CN1CC23,28.083
+CC(C)(C)C(O)CC=O,41.283
+O=C1CN2C(C#C)C12,25.799
+CCC1CC(C)CC1O,38.887
+CC1=NC(=N)OC=C1F,28.778
+CC1COC(C)(CO)O1,36.147
+CC12NC1C1(CN1)C2O,33.246
+COCC(=N)OC(C)C,38.706
+CC12CCC1(CC#N)N2,33.238
+C#CC1=C(CCC1)C=O,31.727
+N#CC1NC2CCC12,26.163
+CC1C=C(C)C(O)C1O,36.452
+c1c(nno1)OC(=O)N,27.188
+O=C1C2NC(C=C2)C1=O,25.738
+OC1(C=O)C2CC1C2=O,29.248
+C1NC1C1=NC=NC=C1,26.656
+C1CCCC2(CC1)CC2,35.468
+Cc1cc(oc1)C(=O)N,31.771
+OCCC1CC2CC12,30.959
+COc1nc(on1)C#N,26.275
+N#CCC1CO1,19.788
+O=C1[CH-]C(=O)C2CC1[NH2+]2,27.486
+O=C1NC2CC1C21CC1,29.277
+CC1C2CC3(C)C2N13,29.252
+CC1C2OC3C2N1C3=N,28.098
+CN(C)C(C#C)CC#N,36.923
+CC(O)C1OCC1=O,29.599
+COC(C)C(C)N1CC1,39.609
+CC1(O)C2C3CN3C12C,35.211
+CCC1(CN=CO1)CC,35.788
+OCC(O)CC1CCC1,37.21
+CCCCC(C)C=O,36.114
+CC1=CC(C)(CC1)C=O,35.72
+CCN1C=NCC1=O,27.341
+O=C1OC2C3CC=C1C23,25.075
+O=CCC1CNC(=O)O1,29.595
+C1CC1(C#N)OCCO,34.045
+CN1CC(=NO)C12CC2,34.301
+CCC1(CC1C=O)OC,37.099
+OC1CC2(CC2)OC1=N,31.587
+CC1(O)C2C3CC1(C)N23,33.939
+CC12CC3(CCCC13)O2,32.383
+CCC12CC(O1)C2(C)C,37.694
+C1C2C3NC3C3(CN3)C12,29.272
+OCC1(O)CC(O)C1O,36.817
+CCn1cc(cn1)OC,32.84
+c1cocc-2ncnc12,22.679
+N=COC(C=O)C#N,27.002
+Cc1cc(cnc1)NC,32.972
+CN(CC=O)C(=O)OC,34.839
+CC1(O)C(N)C1C#N,32.211
+OC1CC2CCC1C2=O,30.411
+CC12CCC3N1C2C3=O,29.57
+c1nc2n(n1)CCCC2,26.95
+CC1=CC2(O)C3CC2C13,31.571
+CC12CC3C1CC23C,30.415
+CCC(O)(C#N)C1CO1,35.165
+OCC(=O)CC1CN1,30.006
+O=CCC1OC1CC#N,31.487
+C1C2C1C1C3C4C2C1N34,25.12
+Cc1cnn(c1)C(=O)C,31.281
+CCC1CCOCC=C1,35.307
+OCC12C3CC1C1C3N21,28.267
+c1c(c(=O)onc1N)F,27.488
+c1c(n(nc1O)C=O)N,29.539
+COCCNC(=O)C#C,35.501
+OCC#CC1CO1,25.335
+CCc1c(cn[nH]1)NC,34.583
+OCC1(CC1C#C)C#N,33.703
+N=C1OC=C(C=C1)C#C,28.923
+CC(CC1CO1)C#N,30.131
+O=C1CC2C3C2N2C3C12,25.867
+CC1C2C(C#C)N2C1=O,31.441
+C1C2OC3=CC=NN3C12,24.792
+COCC(C)N=COC,38.861
+CC1(OC2CNC12)C#N,30.716
+CCC1N=C(C)NC1=N,34.986
+CC1C2OC3C2C3C1O,30.29
+CC(C)(C#C)C#CC=O,36.661
+C1OC2CC3CC12C3,25.057
+c1cc(c(nc1)CO)O,28.962
+CC1=CC(=CCCC1)C,36.172
+N=C1OCCC1C1CO1,29.928
+CN=c1cnccnc1,29.189
+CN(C)C(=O)C(=O)N,31.539
+CC12CC3(C)C1CC23,30.488
+CC1C2CC2(C)C1(C)C,40.085
+CC12C3CCN1CC23O,32.431
+C1C(O1)(C=O)C=O,22.782
+CC12CC(O)(C1)C21CO1,33.472
+CC1CC11C=CC2CC12,32.808
+CN=C1OC2(C)CCC12,33.651
+OCC1CCC2CN2C1,33.818
+CC1(CC(C1)C#N)C#C,34.269
+C(C=O)C#CC(=O)C=O,30.68
+OC(C1CO1)C1CC1O,33.248
+CC1(CC1(O)C#N)C#N,33.1
+C#CCC12C3CC1OC23,29.983
+O=C1CC2CC(=O)C1O2,26.732
+CC1C2CC1(C=O)C2=O,31.031
+C1CC=CCOC=NC1,31.66
+NC1CC1[NH2+]CC([O-])=O,34.138
+C1CC(C1)(C=O)N2CC2,33.045
+CC12COCC1CC2O,32.918
+CC(CC=O)C(C)C#N,36.87
+CCCC1C=CCC1C,37.916
+O=CCC12CC(O1)C2=O,29.349
+C(C#CC(=O)C=O)C#N,29.697
+C1CN(C1)C(=O)C2CC2,32.263
+N=C1OCC2COC1O2,26.378
+CC1C=CC2=C1C=NO2,27.286
+CC1OCC11CC2CC12,32.549
+CC1(C)COC1CC#C,37.346
+CC1OC(=N)CC1O,29.633
+C1C2C=CC3CCC2C13,28.422
+C1CC2OC=NC2C=C1,27.64
+CCC(OCC#C)C#C,37.901
+c1[nH]c2c(n1)NC=NC2,26.232
+CC1(CCO)CCO1,33.101
+CC12CC3C(N=CO1)C23,28.681
+Cc1ncc(n1C)C#C,32.935
+Cn1c2ncnn2nn1,23.897
+CCC1(C)CC(=O)C=C1,35.342
+CC(O)CC1OC1C=O,35.208
+Cc1cc(nc(c1)F)O,29.145
+C1CC2(C1)C1C3CC2C13,30.115
+OC12CC(C1)(C=C2)C#C,32.201
+CC12CCC1(CO)CC2,36.695
+COC1C(C)C1OC=O,34.679
+COCC1NC1C,29.072
+CC1CCC(=O)C1C=O,33.071
+COC1OC(=N)NC1=N,30.61
+CC#CC12COC1C2O,32.585
+CCC1(CCC=C1)C=O,34.645
+CC1OC(=N)C=CC=C1,31.169
+O=C1NN=NC=C1,18.61
+CC(=O)CC1CC1C#C,36.0
+OCC1CC11OCC=C1,32.561
+CC(N)(C#N)C1CC1,32.662
+OC12CC1C1CC2CO1,29.449
+c1c2n(nc1N)CC=C2,28.039
+FC1=NNC(=N)NC1=N,27.953
+Cc1cc(on1)C(=O)N,30.668
+CC12CC3C(C1)C3C2,27.626
+OC1C=CC2NC12C=O,29.343
+O=C1COCC2CN2C1,29.744
+c1(=O)[nH]nn[nH]1,15.761
+C1OC1C1C2CCC1O2,28.993
+CCC(CO)C1CCO1,36.822
+CCC(OC(N)=O)C#C,36.753
+CC1OCC1C#CCO,34.947
+c1nc(c2n1CCO2)N,28.22
+Cc1c[nH]c(c1OC)N,35.888
+c1cn2c(nnc2[nH]1)N,27.159
+COCCC1(O)CC1C,39.65
+COc1cccnc1,25.24
+CC(C)n1c(ccn1)N,34.87
+CC12CN1C1CC2C1,27.25
+COCc1c(nn[nH]1)O,30.57
+C1OC2C=CCC3NC123,28.307
+CCC1CC1C(O)C#N,36.287
+OC1C2CCC(C#C)C12,32.751
+CC1=CC2CCN2C1=O,29.797
+CC1(O)CC2COC2C1,33.451
+C1CC23NC2CCC3O1,29.338
+C1C=CC23CC=CC12O3,27.55
+C1COc2n1nnc2O,26.043
+CC1CC2COC12C#N,31.114
+CC(C)N=C1OC2CC12,33.903
+O=CN1CC(N=C1)C#N,27.396
+CCC1C2C=CCC12C,35.875
+CC1(C)C2CC2C1O,32.868
+C1CC2CC3C1C3C=C2,28.941
+CC1CCCC2OC2C1,34.283
+N=C1NC2C1OC21CC1,29.51
+O=CC12CCC3C1CN23,28.312
+O=C1NC23CC(C2)C13,24.15
+CC1C(N)C2(CN12)C#N,33.191
+CCCN1CC1C1CN1,36.389
+CC1C2CC1C2CC#N,32.391
+CCC1CCC(O1)C=O,34.168
+CCC1(C)C(C)C1O,37.091
+CC12CC3C1C2C3C#N,30.182
+CC1=CCOC1(C)CO,36.328
+C(CC(=O)N)C#CC=O,34.277
+c1coc(n1)C2(CC2)O,29.426
+OC1CC2C1C21CCC1,32.947
+NC(C(N)=[NH2+])C([O-])=O,33.571
+C1C2CC3C4C2C1N34,22.865
+OC1CC2CC2C1O,29.434
+C1OC11CCC2CCC12,31.073
+CC(C)C1(C)CCC1C,42.167
+OCC(NC=O)C1CO1,33.269
+OC1CC2OC2C1C#C,31.001
+CCC1(C)OCC(=N)O1,34.738
+CNc1c(c[nH]n1)C=O,30.667
+CC12COC(CO1)C2O,31.73
+N#CC12CC1C1CC2C1,28.117
+c1c(c(on1)NC=N)N,29.896
+N=C1OCCC1CC#C,32.215
+CC1CC(O)C1CO,33.056
+OCC1=CCOC2CC12,32.077
+O=CCN1C2C3NC3C12,30.01
+CC1=CC2NC1C2=NO,31.047
+NC1=NCC(OC=N)O1,30.294
+CC1=CCNC(=O)NC1,33.258
+c1c2c(on1)COCC2,26.174
+ON=C1C2COC1C2O,30.218
+N=C1C=NOC(=C1)C#C,27.955
+CC1C(C2CCO2)N1C,35.473
+CCC1(CO1)C(C)CO,39.526
+ON=C1CC2(OC12)C#C,30.686
+CC1C2OCC3(C)C2N13,31.808
+CC(=O)C1CCC(O)C1,35.164
+CCc1c[nH]c(n1)C,30.415
+C(=O)C(=N)N(C=O)C=O,29.434
+OC1C=CC2C(C=O)C12,30.389
+CC12CC(C1)C=C2C#N,30.554
+N=C1OCC2CCOC12,28.04
+CCC1CCC(O)C1C,39.126
+Cc1c(n[nH]c1O)C#N,30.089
+O=CNCC1CCOC1,32.418
+c1c2c(n[nH]1)NCC2,24.266
+CC1CCC(C)C11CO1,35.853
+OCC12CC1C(=O)C2O,32.782
+NC(=O)C1(O)CC1C#N,32.749
+N#CC1C2CC=CC1N2,28.099
+CC(=NO)C1=CCOC1,32.869
+CC1(O)C(OC1=N)C#N,31.874
+CC1CCC2NC12C#N,31.805
+CC#CC1C2CN=CN12,30.24
+N=C1OC2CCOC12,24.099
+CC12CCN1CC2=O,28.327
+CCC(CO)C(O)CO,40.854
+CC12C3CN(C13)C21CC1,31.582
+CC(=O)OC=NCC=O,32.933
+O=CC12CC1CC1CN21,29.483
+OC1CC11CCCO1,29.136
+OC1C2OCC3CC3C12,30.191
+OC1C=CC2C1N2C=O,29.143
+CCC1OC1C#C,27.391
+CC1COCC2NC12,28.602
+CC12OC3C1C(C#N)C23,28.915
+C1OC1C12OC1C1NC21,28.172
+C#CC1OC2CC2C=C1,30.601
+CC(C)CCCCOC,42.86
+CCC(C)CO,28.743
+N#CC1OC2OC1C=C2,25.479
+N#CC12CC1C1(CN1)C2,29.863
+CCC(C)(C)C(O)C#N,40.534
+CC1=CC(=O)NC(=N)N1,30.645
+CC([NH3+])C1NC1C([O-])=O,33.962
+N#CC12OC(C=C1)C=C2,26.529
+O=CNC1C2C3OC2C13,27.739
+CC(C)C1(C)CCC=C1,39.025
+CC1=CON=C(C)C1=N,31.56
+CC(=O)C1NC1C#N,27.952
+CC1OC1(C=O)C1CN1,32.896
+CC1=CNC(=O)C=CC1,31.621
+C1C2C1C13CN4C1C2C34,25.888
+OCC12CC3C(C1)C3C2,31.251
+CC1COC1=NCC#N,31.584
+CCCOC1C2CC1C2,34.477
+O=C1C2CC3C2COC13,26.038
+CC12CC3OC(C1)C23,26.725
+c1c(onc1N)C#N,24.106
+C1N2CC3=CCCCC123,30.0
+C[NH2+]CCC#CC([O-])=O,34.324
+OC12C3C1C1CC3C2C1,28.042
+CC(C1CC1)C1CO1,31.799
+CN=c1cnoc(=O)o1,27.518
+CC1CCOC(O1)C#N,31.435
+[NH3+]C(CCO)C([O-])=O,31.076
+C(C#N)C(=O)C#CCO,32.428
+C1N2CC11N=COC1C2,25.435
+CC12CN3C1C(CO)C23,32.848
+C(C#CCNC=O)C#N,32.085
+C#CCC12NC3C1NC23,29.884
+CC1C2N=COC2C1=O,28.192
+CC1=CC2OC2C2CC12,30.4
+CC1CC(=O)C(C)CO1,34.633
+OC1CCCOC(=O)C1,32.15
+C1C=CC23CC=CC12N3,28.065
+CN1CC1(C)CCC#C,38.998
+OCC12CN(C1)C2C#C,32.768
+C1CC11OCC2CC12,27.216
+C1CC23C1(CC2)CC3,28.508
+O=CC1CCNC1=O,26.342
+CC(=N)NC(=O)N,27.526
+c1cn(cn1)CC2CC2,30.132
+N=COC1CNC(=O)C1,30.655
+COC(C)C1C2CCN12,35.314
+CC1=CC(=[NH2+])O[C-]1C#N,31.229
+OCC1N2CCC12C#N,31.339
+O=CC(=O)NCC1CN1,31.843
+OC1COC11CC=CC1,31.717
+NC(=O)C1OCCC1=O,30.43
+C1C2OCC3OCOC123,27.142
+OC1C(CNC1=O)C=O,30.559
+CCC(=O)C1CCN1C,36.532
+CCC(C)OC(C)C#N,39.354
+C#CC1(CC2CC12)C#N,31.064
+Cc1ccn(c1)C2CC2,32.983
+CC12OC3CC1C=CC23,28.935
+CC12COCCCC1O2,33.09
+CC(COC(C)=N)C=O,36.798
+CC(OC=O)C1OC1C,35.002
+CC1CC2C1C2(C)CO,37.567
+CC12C3COC1COC23,29.27
+O=C1CC=C2CCCC12,29.803
+OC12C3C4C=C1CC2N34,27.064
+CC(C)C(=NC)NC=O,37.892
+CC(C)C(C)CCC#N,40.54
+NC1(CCC2OC12)C#N,30.773
+CCCC(O)C(C)CC,44.083
+CCCOC12CC1CC2,36.069
+O=CN1CC(C#C)C1=O,29.835
+c1(nc(nc(n1)O)O)O,25.508
+C1C2C1C1CC2CO1,24.544
+CCC1=CN=NNC1=N,30.451
+CCC1C2OC3C2C13O,32.375
+CC1OC(=N)C(O)C1O,33.412
+C1CC(O1)C1CCCC1,32.887
+CC12C3C4C(C3C1=O)N24,27.379
+N=C1NC(=O)N=NO1,23.285
+O=C1NCC23CC12CC3,29.028
+CCOC(C)(CC)CO,42.51
+N#CC1CC2CN3C2C13,27.084
+O=C1CC2C3C4C(C14)N23,25.905
+CCOC(C)C1CC1O,38.738
+COC(C)C#CC=O,31.687
+CC(=O)Nc1conn1,28.534
+CCC(O)C(=O)COC,38.054
+CC12COC3C(CO1)C23,29.418
+OCC1CC1NCC#N,34.386
+CC1CCC1C(=O)C#C,34.54
+COC1C2CCN2C1=O,30.421
+N=COC(=O)C(=O)C=O,29.125
+CCCOC(CC)C=O,39.473
+CCOC12CC1C1CC21,33.94
+CN=COCC1(C)CN1,36.368
+CC1CC11OC2CCC12,32.891
+C(CC=O)CC(=O)C=O,33.432
+C1C2C1C1CC2CCC1,30.593
+CNc1cc([nH]c1)C#C,33.712
+CC(NC(=O)C=O)C#C,34.194
+CC1=C(NC=C1)C1CN1,32.23
+C1OC2CC=CC=CC12,29.216
+CN(C)c1cnc(o1)O,31.827
+CNc1cc(cnc1)O,31.547
+CC1(C)CC2C(C#N)C12,34.06
+CCCC1C(C)C1C#C,39.529
+c1coc(=O)c(n1)F,21.399
+CC(C)C1OC1C(C)O,39.396
+CC1CC23CC4C2C1C34,29.804
+CCNC(=O)C1(CC1)C,37.834
+COC(C)C(=NO)C#C,37.263
+O=CC1N2CC2C11CC1,30.594
+CC1(C)C2CC2CC1O,36.799
+CC1C2C3C4C1C4(C)N23,31.052
+O=C1C2CC2CC11CN1,29.272
+OC1CC(C2CO2)C1=O,31.663
+CC1=CCOC(=N)C1=O,30.274
+CC12CC(CC1O)C2=O,32.711
+C#CCCc1n[nH]nn1,29.022
+CCC1CC=CC2CC12,34.529
+CC(=O)OC(C)(C)C,36.077
+CC1COC2=C1C=NO2,27.547
+COC1C2CCC1C2=O,30.885
+c1c([nH]nc1N2CC2)N,31.126
+CC12CC3OC1C1C3N21,26.912
+CC12C3N=C4NC1C4C23,27.636
+CC1COC(C)C11CO1,34.335
+OCC1OC(=N)CC1=O,30.784
+CC1(OC=N)C2COC12,32.053
+c1c(nc[nH]1)NC2CC2,30.665
+CCC1(CCO1)CC,34.331
+CC(C#C)N1C(C)C1C,39.59
+CC1C=C(C)COC=N1,33.719
+CC12CC(O)C1C2CO,35.7
+COCC1CC2(CO2)C1,34.384
+N=C1OC2CN3C2C13,22.304
+CC(O)C1=C(O)NN=C1,31.895
+CC12CC1OC=NC2,27.331
+CCC(C)CN1CC1,35.46
+CC1CC(C#N)C11CO1,32.185
+O=CCOC12CC1CC2,32.448
+CCc1c(nn[nH]1)N,28.784
+CC1=NCC(O)CO1,29.388
+C1CC12CNC(=O)N2,27.151
+C#CC12CC1CC1CN21,30.839
+CC1C2N=COCC12C,32.956
+CC12CC1C(C)(O)C2O,37.35
+CN1C2C3CCOC2C13,30.062
+COC(C)C(O)CC=O,38.391
+CC1(C(=O)CCO1)C,30.884
+CC(=O)NC(=NC)N,32.686
+O=CN1C2COC(=O)C12,26.314
+c1c2c(no1)OCO2,20.563
+CC12OC3C4C1C4C23C,30.903
+O=CC1(CC2CC12)C#N,29.842
+CC(CC#N)(C#C)C#N,33.885
+COC(C)CC(C)C#C,41.14
+CCCC12CC(C1)C2O,36.253
+CC12C3CN1C2(C)C3=O,31.726
+CN=C1C=NOC(N)=C1,31.574
+CN1C2C3C=CC2(O)C13,31.105
+C1OC2COC1C1OC21,26.118
+CC1OC1C(C)(C)CO,40.278
+Cc1nc(no1)C=O,24.13
+CC(OC=N)C(F)(F)F,32.021
+CC12OCCC1C1OC21,30.245
+CN=CNC(=O)N1CC1,33.036
+CC(C=O)(C=O)C#C,30.916
+CC1OCC2(CO)OC12,32.835
+COCCC(O)COC,39.233
+OC1C2CC(C2)C1C=O,30.213
+CC(C#N)C1CCCC1,34.934
+CCC#CC1OCC1=O,32.734
+CCCC1CCC1,30.042
+COC1CCC(=O)C=C1,32.266
+O=C1CC(NC=C1)C#C,30.916
+OC1(CNC1=N)C#N,27.553
+NC1(COC1=O)C#N,25.941
+CCC1(CO)C2COC12,35.178
+CCNc1c(ocn1)N,32.887
+CCOC1CCNC1=O,33.556
+CCC1(NC1(C)C)C#C,40.221
+N#CC1N=COC11CC1,27.962
+CC1(CC1C=O)OC=O,33.146
+CCC(CNC=O)OC,38.265
+O=C1OC(C#C)C2CC12,28.702
+CC1C2NC2C1(C)C=O,34.436
+COCC1C(C)C1(C)C,41.404
+CC1(CCO1)C1CO1,29.501
+CCCC#N,19.863
+CC1(C)COC1(C)C#C,38.48
+C1CC1C1C2C3CC3N12,30.955
+c12c(nn[nH]1)nn[nH]2,19.907
+CC12CC3COCC1N23,30.442
+O=CC1N=COC2CC12,28.071
+CCC1OCC1CO,32.551
+CC(=O)NC(CN)C#N,35.957
+N=C1OCC1CC1CN1,31.23
+CC(O)C1OCC(C)=C1,36.347
+CC(=O)C(=N)N(C)C,33.522
+NC(C#N)C1COCO1,30.967
+c1c(c(c([nH]1)O)C#N)N,31.45
+CC12C3C4N3C1C24C#C,30.18
+CC(O)C1(CC1)C(C)O,40.528
+N=COCC1=CNN=C1,28.89
+CC1CCC=CCO1,30.607
+OC1C(=N)NC11COC1,31.391
+C1OC2C3C4CC(C34)C12,26.646
+O=CC1CCC2(CO2)C1,31.451
+N#CC12CC(N1)C1OC21,26.271
+CC(=O)C1CC1(C)C#N,34.588
+CC1CCCC(C)(C)O1,39.007
+CN1C2COC(=O)CC12,30.497
+CC12CC(O1)C2C(N)=O,32.545
+CCC1OC2CC1C2O,33.504
+COC(=O)C#CC#N,26.29
+C1CC(=O)C=C1N,24.681
+O=CN1C2CC1C(=O)C2,27.801
+O=C1CC2(CO2)CCN1,30.352
+Cc1[nH]nc(n1)CO,27.493
+CC#CC1=CNC(=N)O1,31.221
+CC1OC(CO)C1C,32.966
+C1CC11C2C3CC1CN23,28.445
+CN=C1N=NON=C1F,27.613
+CC1(C)C2C3CN2C13,29.024
+c1c(n(nn1)C2CC2)O,29.187
+OCC12CC(C1)OC2=N,29.796
+CNc1ccc[nH]1,25.007
+Cc1c(nc(o1)C)NC,34.671
+CC1(C)CC2C(C#C)N12,35.587
+COC1C2C3CC1OC23,28.941
+CC1C2CC(N12)C(N)=O,33.173
+OCC1(CC2CC2)CO1,35.154
+CCC(O)C1CCC1,34.417
+CC(C)(C)C1CCOC1,38.702
+CC(=N)OC1(CC1)C#C,35.342
+c1c(cncc1N)C#N,28.23
+C1COCCOCCO1,32.637
+OC1CC(OC1=N)C=O,30.419
+CC1CN2N=NC(O)=C12,28.897
+CC1C2(C)CC1(O)C2O,37.439
+CC1NC(C#C)C1=NO,34.562
+CC(COCC#C)C#N,35.714
+CCC(=O)C1OCC1O,34.131
+Cc1cc(cn1C)C=O,32.586
+CC12C3CN1CC2C3O,31.831
+c1cncc(c1F)C=O,25.73
+O=CC1CCCC1C#N,31.127
+C(CC(=O)CCO)CO,38.567
+O=C1NC2CC1CCC2,29.635
+c1n[nH]c2n1c(nn2)N,25.866
+CC(C)C1OC(C)C1O,38.964
+C1CN1CCOC(=O)N,34.286
+COCCCCC#C,34.821
+CC1=CC2CC1C2(C)O,34.618
+CC1C2C(CN12)C=O,28.218
+C1CNCC(=O)CN1,28.817
+CC1(COC1C#N)C=O,31.427
+CC1(O)C(=N)NCC1=O,33.26
+OC12C=CC3CC1CC23,29.154
+O=C1CCC11CC=CC1,30.822
+OCC1C2CCC1C2O,33.774
+OC1CC2C3CCC12O3,30.631
+OC(C#N)C12CC1CC2,32.122
+NC(=O)CN1C2CC1C2,31.916
+CN1CC=CCC1C#N,32.133
+OCC1(CC(=O)N1)C#C,33.445
+CC12CN3C(CO1)C23,26.131
+C1CC11CC2CCC2=C1,31.612
+OC12CC1CC=CC=C2,31.948
+OC1C2OC1C2CC#N,29.474
+O=CNCC1CN1,25.336
+CNc1cn(cn1)C=O,30.316
+OCC12OC(C=C1)C=C2,29.574
+CC1CCCC=C1C#N,33.015
+CCC1CC2OC1C2C,34.728
+CC1CCN(C)C(=O)O1,33.458
+OC1(C2CN2)C2CCC12,32.623
+CC1=NC(CC#N)CO1,30.926
+OC1CC2CC(=O)C2C1,31.056
+OC1COCC2COC12,30.369
+CC1CC(C)(CC=O)O1,36.356
+CCC12C(C)C1CC2C,39.06
+CC1(CO)CCC=C1,32.219
+CC1(COC=NC1)C#N,30.708
+CN1CC1CC=O,27.013
+CC1CC(C1)C(=O)CO,35.559
+CCOC1(C)C2COC12,35.059
+c1c2n(cn1)CC=C2,22.074
+CCC1NC1C(O)C#N,35.435
diff --git a/data/data_handling.py b/data/data_handling.py
new file mode 100644
index 0000000000000000000000000000000000000000..ebed5ed2af72620bf0079884652de4433da977ef
--- /dev/null
+++ b/data/data_handling.py
@@ -0,0 +1,152 @@
+import os
+import torch
+from torch_geometric.loader import DataLoader
+from pathlib import Path
+import numpy as np
+import multiprocessing
+from joblib import Parallel, delayed
+
+# --- Assume these are imported from your project ---
+from data.loaders import load_dataset
+from data.featurize import (
+    smiles_to_graph,
+    selfies_to_graph,
+    ecfp_to_graph,
+    smiles_for_gp,
+    selfies_for_gp,
+    ecfp_for_gp,
+)
+from data.polyatomic_featurize import compressed_topsignal_graph_from_smiles
+from models.gnn import GCN, GIN, GAT, GraphSAGE
+from models.polyatomic import PolyatomicNet
+
+# --- Configuration Dictionaries ---
+# Representation functions for GNN
+REPRESENTATIONS = {
+    "smiles": smiles_to_graph,
+    "selfies": selfies_to_graph,
+    "ecfp": ecfp_to_graph,
+    "polyatomic": compressed_topsignal_graph_from_smiles,
+}
+
+# Feature functions for GP (numeric vectors)
+GP_FEATURIZERS = {
+    "smiles": smiles_for_gp,
+    "selfies": selfies_for_gp,
+    "ecfp": ecfp_for_gp,
+}
+
+GNN_MODELS = {
+    "gcn": GCN,
+    "gin": GIN,
+    "gat": GAT,
+    "sage": GraphSAGE,
+    "polyatomic": PolyatomicNet,  # Custom GNN for polyatomic complexes
+}
+
+try:
+    multiprocessing.set_start_method("fork")
+except RuntimeError:
+    pass
+
+
+def featurize_dataset_parallel(X, y, featurizer, n_jobs=None):
+    """Your provided parallel featurization function."""
+    if n_jobs is None:
+        n_jobs = max(1, multiprocessing.cpu_count() - 2)
+
+    if featurizer.__name__ == "compressed_topsignal_graph_from_smiles":
+        results = Parallel(n_jobs=n_jobs, backend="loky", verbose=10)(
+            delayed(featurizer)(xi, yi) for xi, yi in zip(X, y)
+        )
+    else:
+        results = Parallel(n_jobs=n_jobs, backend="loky", verbose=10)(
+            delayed(featurizer)(xi) for xi in X
+        )
+
+    # Filter out None results and attach the original y-value
+    data_list = []
+    # This robustly handles cases where some featurizations might fail
+    for i, res in enumerate(results):
+        if res is not None:
+            res.y = torch.tensor([y[i]], dtype=torch.float)
+            data_list.append(res)
+
+    return data_list
+
+
+def prepare_and_load_data(args):
+    """
+    Performs the expensive featurization ONCE and caches the result.
+    Subsequent runs will load the cached file instantly.
+    """
+    root_dir = Path(__file__).parent.parent.resolve().__str__()
+    datasets_dir = root_dir + "/" + "datasets"
+    cache_dir = Path(datasets_dir)
+    if not os.path.exists(cache_dir):
+        cache_dir.mkdir(exist_ok=False)
+    train_cache_file = Path(f"{cache_dir}" + "/" + f"{args.rep}_data_{args.dataset}.pt")
+    test_cache_file = Path(
+        f"{cache_dir}" + "/" + f"{args.rep}_test_data_{args.dataset}.pt"
+    )
+
+    print(f"train cache file is: {train_cache_file}")
+    print(f"test cache file is: {test_cache_file}")
+
+    if train_cache_file.exists() and test_cache_file.exists():
+        print(
+            f"INFO: Loading pre-featurized data from cache for dataset '{args.dataset}'..."
+        )
+        train_graphs = torch.load(train_cache_file, weights_only=False)
+        test_graphs = torch.load(test_cache_file, weights_only=False)
+        return train_graphs, test_graphs
+
+    print("INFO: No cached data found. Starting one-time featurization process...")
+    X_train, X_test, y_train, y_test = load_dataset(args.dataset)
+    featurizer = REPRESENTATIONS[args.rep]
+
+    print("Featurizing training set (this may take a while)...")
+    train_graphs = featurize_dataset_parallel(X_train, y_train, featurizer)
+    torch.save(train_graphs, train_cache_file)
+    print(f"Saved featurized training data to {train_cache_file}")
+
+    print("Featurizing test set...")
+    test_graphs = featurize_dataset_parallel(X_test, y_test, featurizer)
+    torch.save(test_graphs, test_cache_file)
+    print(f"Saved featurized test data to {test_cache_file}")
+
+    return train_graphs, test_graphs
+
+
+def get_model_instance(args, params, train_graphs):
+    """Instantiates a model, handling the special case for polyatomic."""
+    model_class = GNN_MODELS[args.model]
+    sample_graph = train_graphs[0]
+
+    if args.model == "polyatomic":
+        from torch_geometric.utils import degree
+
+        print("INFO: Calculating degree vector for polyatomic model...")
+        loader = DataLoader(train_graphs, batch_size=params.get("batch_size", 128))
+        deg = torch.zeros(32, dtype=torch.long)
+        for data in loader:
+            d = degree(data.edge_index[1], num_nodes=data.num_nodes, dtype=torch.long)
+            bc = torch.bincount(d, minlength=deg.size(0))
+            if bc.size(0) > deg.size(0):
+                new_deg = torch.zeros(bc.size(0), dtype=torch.long)
+                new_deg[: deg.size(0)] = deg
+                deg = new_deg
+            deg += bc
+        return model_class(
+            node_feat_dim=sample_graph.x.shape[1],
+            edge_feat_dim=sample_graph.edge_attr.shape[1],
+            graph_feat_dim=sample_graph.graph_feats.shape[0],
+            hidden_dim=params["hidden_dim"],
+            deg=deg,
+        )
+    else:
+        return model_class(
+            in_channels=sample_graph.num_node_features,
+            hidden_channels=params["hidden_dim"],
+            out_channels=1,
+        )
diff --git a/data/featurize.py b/data/featurize.py
new file mode 100644
index 0000000000000000000000000000000000000000..aa8f950a649af36f5a666e7dfeb4103bb573d5c8
--- /dev/null
+++ b/data/featurize.py
@@ -0,0 +1,121 @@
+import numpy as np
+import torch
+from rdkit import Chem
+from rdkit.Chem.rdFingerprintGenerator import GetMorganGenerator
+import selfies as sf
+from torch_geometric.data import Data
+from torch_geometric.loader import DataLoader
+
+mfpgen = GetMorganGenerator(
+    radius=2,
+    countSimulation=False,
+    includeChirality=False,
+    useBondTypes=True,
+    onlyNonzeroInvariants=False,
+    includeRingMembership=True,
+    countBounds=None,
+    fpSize=2048,
+    atomInvariantsGenerator=None,
+    bondInvariantsGenerator=None,
+    includeRedundantEnvironments=False,
+)
+
+
+def smiles_to_graph(smiles):
+    mol = Chem.MolFromSmiles(smiles)  # type: ignore
+    if mol is None:
+        return None
+    return mol_to_graph(mol)
+
+
+def selfies_to_graph(smiles_string):
+    try:
+        selfies_string = sf.encoder(smiles_string)
+        smiles = sf.decoder(selfies_string)
+        mol = Chem.MolFromSmiles(smiles)  # type: ignore
+        if mol is None:
+            raise ValueError("Decoded SELFIES is invalid")
+        return mol_to_graph(mol)
+    except Exception:
+        fallback = smiles_to_graph(smiles_string)
+        if fallback is None:
+            return None
+        return fallback
+
+
+def ecfp_to_graph(smiles_str: str, max_bits: int = 2048, k: int = 2) -> Data | None:
+    mol = Chem.MolFromSmiles(smiles_str)  # type: ignore
+    if mol is None:
+        return None
+    fp = mfpgen.GetFingerprintAsNumPy(mol)
+    active_bits = np.nonzero(fp)[0]
+    n = len(active_bits)
+    if n == 0:
+        return None
+    edge_index = []
+    for i in range(n):
+        for j in range(i + 1, min(i + 1 + k, n)):
+            edge_index.append([i, j])
+            edge_index.append([j, i])
+    edge_index = torch.tensor(edge_index, dtype=torch.long).t().contiguous()
+    x = torch.zeros((n, max_bits), dtype=torch.float)
+    for i, bit_idx in enumerate(active_bits):
+        x[i, bit_idx] = 1.0
+    return Data(x=x, edge_index=edge_index)
+
+
+def mol_to_graph(mol):
+    atom_feats = []
+    for atom in mol.GetAtoms():
+        atom_feats.append(
+            [
+                atom.GetAtomicNum(),
+                atom.GetDegree(),
+                atom.GetFormalCharge(),
+                atom.GetIdx(),
+            ]
+        )
+    x = torch.tensor(atom_feats, dtype=torch.float)
+
+    edge_index = []
+    edge_attr = []
+    for bond in mol.GetBonds():
+        i = bond.GetBeginAtomIdx()
+        j = bond.GetEndAtomIdx()
+        edge_index.append((i, j))
+        edge_index.append((j, i))
+        btype = bond.GetBondTypeAsDouble()
+        edge_attr.append([btype])
+        edge_attr.append([btype])
+
+    edge_index = torch.tensor(edge_index, dtype=torch.long).t().contiguous()
+    edge_attr = torch.tensor(edge_attr, dtype=torch.float)
+    return Data(x=x, edge_index=edge_index, edge_attr=edge_attr)
+
+
+def smiles_for_gp(smiles: str) -> np.ndarray:
+    mol = Chem.MolFromSmiles(smiles)  # type: ignore
+    if mol is None:
+        return np.zeros(mfpgen.GetNumBits(), dtype=np.float32)
+    arr = mfpgen.GetFingerprintAsNumPy(mol)
+    return arr.astype(np.float32)
+
+
+def selfies_for_gp(selfies_str, radius=2, n_bits=2048):
+    try:
+        smiles = sf.decoder(selfies_str)
+        assert isinstance(smiles, str)
+        return smiles_for_gp(smiles)
+    except:
+        return np.zeros(n_bits)
+
+
+def ecfp_for_gp(smiles_str: str) -> np.ndarray:
+    mol = Chem.MolFromSmiles(smiles_str)  # type: ignore
+    if mol is None:
+        return np.zeros(mfpgen.GetNumBits(), dtype=np.float32)
+    return mfpgen.GetFingerprintAsNumPy(mol).astype(np.float32)
+
+
+def graph_native_loader(graph_list, batch_size=32, shuffle=True):
+    return DataLoader(graph_list, batch_size=batch_size, shuffle=shuffle)
diff --git a/data/loaders.py b/data/loaders.py
new file mode 100644
index 0000000000000000000000000000000000000000..d54aa18f810efc26812d338fd96146712e46e7ec
--- /dev/null
+++ b/data/loaders.py
@@ -0,0 +1,64 @@
+import pandas as pd
+from sklearn.model_selection import train_test_split
+import importlib.resources as pkg_resources
+import polyatomic_complexes
+import numpy as np
+from typing import Tuple
+from pathlib import Path
+
+
+def load_dataset(name) -> Tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray]:
+    if name.lower() == "esol":
+        data_path = (
+            pkg_resources.files("polyatomic_complexes.dataset.esol") / "ESOL.csv"
+        )
+        df = pd.read_csv(str(data_path))
+        target_col = "measured log solubility in mols per litre"
+    elif name.lower() == "freesolv":
+        data_path = (
+            pkg_resources.files("polyatomic_complexes.dataset.free_solv")
+            / "FreeSolv.csv"
+        )
+        df = pd.read_csv(str(data_path))
+        target_col = "expt"
+    elif name.lower() == "lipophil":
+        data_path = (
+            pkg_resources.files("polyatomic_complexes.dataset.lipophilicity")
+            / "Lipophilicity.csv"
+        )
+        df = pd.read_csv(str(data_path))
+        target_col = "exp"
+    elif name.lower() == "boilingpoint":
+        data_path = (
+            Path(__file__).parent.parent / "benchmark_csv/boiling_point.csv".__str__()
+        )
+        df = pd.read_csv(data_path)
+        target_col = "boiling_point_K"
+    elif name.lower() == "qm9":
+        data_path = (
+            Path(__file__).parent.parent / "benchmark_csv/qm9_subset.csv".__str__()
+        )
+        df = pd.read_csv(data_path)
+        target_col = "cv"
+    elif name.lower() == "ic50":
+        data_path = (
+            Path(__file__).parent.parent / "benchmark_csv/ic_50_subset.csv".__str__()
+        )
+        df = pd.read_csv(data_path)
+        target_col = "pIC50"
+    elif name.lower() == "bindingdb":
+        data_path = (
+            Path(__file__).parent.parent / "benchmark_csv/bindingdb.csv".__str__()
+        )
+        df = pd.read_csv(data_path)
+        target_col = "pIC50"
+    else:
+        raise ValueError(f"Unknown dataset: {name}")
+
+    df.dropna(subset=["smiles", target_col], inplace=True)
+    smiles = df["smiles"]
+    targets = df[target_col]
+    X_train, X_test, y_train, y_test = train_test_split(
+        smiles, targets, test_size=0.2, random_state=42
+    )
+    return X_train.to_numpy(), X_test.to_numpy(), y_train.to_numpy(), y_test.to_numpy()
diff --git a/data/polyatomic_featurize.py b/data/polyatomic_featurize.py
new file mode 100644
index 0000000000000000000000000000000000000000..bb83557c4ce1be5bdf6df8c4d0a73f4799aae79d
--- /dev/null
+++ b/data/polyatomic_featurize.py
@@ -0,0 +1,160 @@
+import torch
+import numpy as np
+from rdkit import Chem
+import networkx as nx
+from collections import defaultdict
+from torch_geometric.data import Data
+from polyatomic_complexes.src.complexes.abstract_complex import AbstractComplex
+from polyatomic_complexes.src.complexes import PolyatomicGeometrySMILE
+
+
+def compressed_topsignal_graph_from_smiles(
+    smile: str, y_val: int, topk_lap: int = 5
+) -> Data | None:
+    try:
+        # 1) Abstract complex
+        pg = PolyatomicGeometrySMILE(smile=smile, mode="abstract")
+        ac = pg.smiles_to_geom_complex()
+        assert isinstance(ac, AbstractComplex)
+
+        # 2) RDKit molecule
+        mol = Chem.MolFromSmiles(smile)  # type: ignore
+        if mol is None:
+            return None
+
+        # 3) Node features: chain0 value + RDKit descriptors
+        chains = ac.get_raw_k_chains()
+        chain0 = chains.get("chain_0", [])
+        atom_types = [6, 7, 8, 15, 16, 17]
+        hyb_types = [
+            Chem.rdchem.HybridizationType.SP,
+            Chem.rdchem.HybridizationType.SP2,
+            Chem.rdchem.HybridizationType.SP3,
+        ]
+        node_feats = []
+        for atom in mol.GetAtoms():
+            idx = atom.GetIdx()
+            # fallback if chain0 shorter than atom count
+            c0 = float(chain0[idx]) if idx < len(chain0) else 0.0
+            feats = [c0]
+            feats += one_hot(atom.GetAtomicNum(), atom_types)
+            feats += one_hot(atom.GetHybridization(), hyb_types)
+            feats += [
+                float(atom.GetDegree()),
+                float(atom.GetIsAromatic()),
+                float(atom.GetFormalCharge()),
+            ]
+            node_feats.append(feats)
+        x = torch.tensor(node_feats, dtype=torch.float32)
+        n = x.size(0)  # use number of atoms for all subsequent node counts
+
+        # 4) Edges: abstract bonds + RDKit fallback
+        sk = ac.get_skeleta().get("molecule_skeleta", [[]])[0]
+        zero = next((lst for dim, lst in sk if dim == "0"), [])
+        node_ids = [next(iter(fz))[0] for fz in zero]
+        atom_map = defaultdict(list)
+        for i, nid in enumerate(node_ids):
+            symbol = nid.split("_")[0]
+            atom_map[symbol].append(i)
+
+        edge_index_list, edge_attr_list = [], []
+        bond_types = [
+            Chem.rdchem.BondType.SINGLE,
+            Chem.rdchem.BondType.DOUBLE,
+            Chem.rdchem.BondType.TRIPLE,
+            Chem.rdchem.BondType.AROMATIC,
+        ]
+        for a1, a2, (btype, order) in ac.get_bonds():
+            bt_val = getattr(Chem.rdchem.BondType, btype, None)
+            for i in atom_map.get(a1, []):
+                for j in atom_map.get(a2, []):
+                    if i < n and j < n:
+                        edge_index_list += [[i, j], [j, i]]
+                        attr = one_hot(bt_val, bond_types) + [float(order), 0.0]
+                        edge_attr_list += [attr, attr]
+        if not edge_index_list:
+            for bond in mol.GetBonds():
+                i, j = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()
+                edge_index_list += [[i, j], [j, i]]
+                attr = one_hot(bond.GetBondType(), bond_types)
+                attr += [float(bond.GetIsConjugated()), float(bond.IsInRing())]
+                edge_attr_list += [attr, attr]
+
+        edge_index = torch.tensor(edge_index_list, dtype=torch.long).t().contiguous()
+        edge_attr = torch.tensor(edge_attr_list, dtype=torch.float32)
+
+        # 5) Topology features: centrality + SPD
+        G = nx.Graph()
+        G.add_nodes_from(range(n))
+        G.add_edges_from(edge_index_list)
+        cent = nx.closeness_centrality(G)
+        spd = dict(nx.all_pairs_shortest_path_length(G))
+        cent_vec = [cent.get(i, 0.0) for i in range(n)]
+        spd_vec = [
+            sum(d.values()) / max(len(d), 1) for d in (spd.get(i, {}) for i in range(n))
+        ]
+        cent_t = torch.tensor(cent_vec, dtype=torch.float32).view(n, 1)
+        spd_t = torch.tensor(spd_vec, dtype=torch.float32).view(n, 1)
+        x = torch.cat([x, cent_t, spd_t], dim=1)
+
+        # print("MANAGED TO CONCAT?")
+
+        # 6) Graph-level features: chain stats + laplacians
+        g_stats, lap_feats = [], []
+        for k, arr in chains.items():
+            if k == "chain_0":
+                continue
+            a = np.array(arr, dtype=np.float32)
+            g_stats += [a.mean(), a.std()]
+
+        # print("COMPUTED GRAP STATS")
+
+        for grp in ac.get_laplacians().get("molecule_laplacians", []):
+            recs = grp if isinstance(grp, list) else [grp]
+            for _, mat in recs:
+                # use dense eigen solver to avoid ARPACK issues
+                M = np.array(mat, dtype=np.float32)
+                # compute eigenvalues of symmetric Laplacian
+                try:
+                    eigs = np.linalg.eigvalsh(M)
+                except Exception:
+                    eigs = np.zeros(M.shape[0], dtype=np.float32)
+                # take smallest non-zero eigenvalues (skip the first zero)
+                nonzero = eigs[eigs > 1e-6]
+                vals = nonzero[:topk_lap] if len(nonzero) >= topk_lap else nonzero
+                # pad to exactly topk_lap
+                if len(vals) < topk_lap:
+                    vals = np.pad(vals, (0, topk_lap - len(vals)))
+                lap_feats += list(vals)
+
+        # --- 7) Spectral k-chains stats ---
+        spectral = ac.get_spectral_k_chains()
+        spec_feats = []
+        for arr in spectral.values():
+            a = np.array(arr, dtype=np.float32)
+            spec_feats += [a.mean(), a.std()]
+
+        # --- 8) Betti numbers (components & cycles) ---
+        b0 = nx.number_connected_components(G)
+        b1 = sum(
+            len(nx.cycle_basis(G.subgraph(comp))) for comp in nx.connected_components(G)
+        )
+
+        # --- 9) Assemble graph_feats ---
+        all_feats = g_stats + lap_feats + spec_feats + [float(b0), float(b1)]
+        graph_feats = torch.tensor(all_feats, dtype=torch.float32)
+
+        # print("managed to feat?")
+
+        data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr)
+        data.graph_feats = graph_feats
+        data.y = torch.tensor([y_val], dtype=torch.float)
+        # print(f"SUCCESS for : {smile}")
+        return data
+    except Exception as e:
+        # print(f"Failed {smile}: {e}")
+        return None
+
+
+def one_hot(val, choices):
+    return [1.0 if val == c else 0.0 for c in choices]
diff --git a/datasets/ecfp_data_bindingdb.pt b/datasets/ecfp_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..5f8ad355c55353fc4ef7a4a0df76650c1048b749
--- /dev/null
+++ b/datasets/ecfp_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:20ce607c4a5508c65c6dba97656dd7f6c677459ece54f4e0f811ee276d6ffab4
+size 134
diff --git a/datasets/ecfp_data_boilingpoint.pt b/datasets/ecfp_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..6d14411add83660535dc56bf292c5bf18a74b232
--- /dev/null
+++ b/datasets/ecfp_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:183b9f30b2fd6ddc6781f1aa6d0ea8967623cb68042580c97593b5f134b5d17f
+size 134
diff --git a/datasets/ecfp_data_esol.pt b/datasets/ecfp_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..17318a65ee6ff2be519f599cc3e5e2dc9ad983cc
--- /dev/null
+++ b/datasets/ecfp_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6311363818e2cc073b73abe366b570474eb0c69a36c628624719ee89ec72cddd
+size 134
diff --git a/datasets/ecfp_data_freesolv.pt b/datasets/ecfp_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..3dc0855fbce188b4c695a1b12284c9582f704ce4
--- /dev/null
+++ b/datasets/ecfp_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bff28efdc1f33e407e662b53a438cb3eb1c46929f95afadd601603e53eb710a7
+size 133
diff --git a/datasets/ecfp_data_ic50.pt b/datasets/ecfp_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..582ec0b5867d5401f8e529063d532df96f7aab43
--- /dev/null
+++ b/datasets/ecfp_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0c7a8ceaf017a7a4b2b253e6a1c153140c7af40812a246842aa1e02e4f8dfa02
+size 134
diff --git a/datasets/ecfp_data_lipophil.pt b/datasets/ecfp_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..7f5142c326d5953b0320c600310e192e46329ddb
--- /dev/null
+++ b/datasets/ecfp_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:db8d5f3a7641b0547979d1cc822d343d1c6e3531453f2e851ce671ccc0b3849b
+size 135
diff --git a/datasets/ecfp_data_qm9.pt b/datasets/ecfp_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..68916dec21560a351aa07ba4805503619660e31c
--- /dev/null
+++ b/datasets/ecfp_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:12bc18e63ada1f50c8c0b8423ad105755f5a08ec817cd09490983b68028ddd66
+size 134
diff --git a/datasets/ecfp_test_data_bindingdb.pt b/datasets/ecfp_test_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..4da9ef9b6ced831ae96f25e7aae23f633d1dcf83
--- /dev/null
+++ b/datasets/ecfp_test_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5135f85cf1fb14e3cc4f954c62e3b89178867dbdcca174f4e1d4bd740ea4bbcd
+size 134
diff --git a/datasets/ecfp_test_data_boilingpoint.pt b/datasets/ecfp_test_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..4c1145067f23167160340ec666613d4728a7c8a8
--- /dev/null
+++ b/datasets/ecfp_test_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6c2018af5c80b07e4c4d9740bd2e732a13a699f43b129a713fdd48c83ecefdc4
+size 133
diff --git a/datasets/ecfp_test_data_esol.pt b/datasets/ecfp_test_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..520c8a4031a2aa54bfd5c45b90c227374c6bb1d0
--- /dev/null
+++ b/datasets/ecfp_test_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c8c4a69b814c62a263f6ed831378f9724e80d1d05ba859a6effd457fccadd6fe
+size 133
diff --git a/datasets/ecfp_test_data_freesolv.pt b/datasets/ecfp_test_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..dce1e146ecd5f5b65fe02d81d2656a6431de457c
--- /dev/null
+++ b/datasets/ecfp_test_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c4357b7185c104d08902c6e8e3e8db86d409726238da7a761df9de9809b7922f
+size 133
diff --git a/datasets/ecfp_test_data_ic50.pt b/datasets/ecfp_test_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..e44ef6db17dce05b306dd77c2e7d2bdd7e6e6b19
--- /dev/null
+++ b/datasets/ecfp_test_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:522772cd3d486f02943a742d14cd44898c38bbf4f1b73c82151ffa6b3b5da17e
+size 134
diff --git a/datasets/ecfp_test_data_lipophil.pt b/datasets/ecfp_test_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..d9abd3505947eb80994b43d672f93e4d8a485d1d
--- /dev/null
+++ b/datasets/ecfp_test_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c6379511319dde2d448e3acd0b691cc53b570d03470d86f2bb0701c5b4a06cb1
+size 134
diff --git a/datasets/ecfp_test_data_qm9.pt b/datasets/ecfp_test_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..b1deaa835deede48d362a8d0c1cd9caaeac8def2
--- /dev/null
+++ b/datasets/ecfp_test_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9ff8c541b925f37d81bb575cd1df275ef987c8fb4c170fde6804418053c697ba
+size 133
diff --git a/datasets/polyatomic_data_bindingdb.pt b/datasets/polyatomic_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..6e30eb1bb8dbfca58400bea2b589dad0f0646d5d
--- /dev/null
+++ b/datasets/polyatomic_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:709f43fcabe460f687a8845232da47c9a47c1d3c717ce07a99ddd8e83fa0e68c
+size 133
diff --git a/datasets/polyatomic_data_boilingpoint.pt b/datasets/polyatomic_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..12719262bdc7d31fb9efcecdeabc511e0121e493
--- /dev/null
+++ b/datasets/polyatomic_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:017f527bf1e1262be89add7026d7d43044b4d05fcdc64666ca740821da439ffe
+size 132
diff --git a/datasets/polyatomic_data_esol.pt b/datasets/polyatomic_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..4473e26f3af196d79d0e5c64e35f498d1f904c19
--- /dev/null
+++ b/datasets/polyatomic_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5e6de23b43926a1e9616f387cb9cf028d7b0c4ae11a622205917d4b1dc34c1fe
+size 132
diff --git a/datasets/polyatomic_data_freesolv.pt b/datasets/polyatomic_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..f79d345cd2019416da68ec5479d8c7ef2a7824c7
--- /dev/null
+++ b/datasets/polyatomic_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:858aa30926a552d0cd1d7d937a2a9368f0fa3a3ff55a3ff838e8bdfe0d9fadaf
+size 132
diff --git a/datasets/polyatomic_data_ic50.pt b/datasets/polyatomic_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..3481cd5bdff9d731ef452888417ce0d0f246bf7f
--- /dev/null
+++ b/datasets/polyatomic_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8f08f5c59ce82e7f83c7847cf17105e9ace01097c74e6179a72bcc80b9c11ab2
+size 132
diff --git a/datasets/polyatomic_data_lipophil.pt b/datasets/polyatomic_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..df8084193ed147a395d193570321413329425874
--- /dev/null
+++ b/datasets/polyatomic_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cdb01c228a3d3482b617d6db47ecc13b478462260d7de8d5eed50147277e7690
+size 133
diff --git a/datasets/polyatomic_data_qm9.pt b/datasets/polyatomic_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..94c678a13af27763665fd183374aa839e8aa2f45
--- /dev/null
+++ b/datasets/polyatomic_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:af7c88e27832eab24c845ebdb4d2b2299548a9f8bce6e39447c5ef4052bafa20
+size 132
diff --git a/datasets/polyatomic_test_data_bindingdb.pt b/datasets/polyatomic_test_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..c0a700a926f753f3f11797ef71ef9364ce53b3cd
--- /dev/null
+++ b/datasets/polyatomic_test_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c5dc98ae1408422b47886bfe8071426c99395926cb9e74bdcc013c7f9a62b919
+size 132
diff --git a/datasets/polyatomic_test_data_boilingpoint.pt b/datasets/polyatomic_test_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..4d53d853237d8247369198302f462cf8d8d2071d
--- /dev/null
+++ b/datasets/polyatomic_test_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ca82702a47faa61832241709cd794742bcfcafc3213e64dc33e5cd3c39db5c32
+size 132
diff --git a/datasets/polyatomic_test_data_esol.pt b/datasets/polyatomic_test_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..c51778c3b7d2359ab0a69bb3e8b0f22187f723a7
--- /dev/null
+++ b/datasets/polyatomic_test_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d190eb9056f49c8f2580e7bf2fd3551b94f9d2a902773a58a89d2f83f50e7010
+size 131
diff --git a/datasets/polyatomic_test_data_freesolv.pt b/datasets/polyatomic_test_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..e9992e68493430aa0f19775cd89c53a44062ae68
--- /dev/null
+++ b/datasets/polyatomic_test_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2cd2cd943a31a762f41632cf34c4cebc52bbc88904ada897a780c9ec85fe0b28
+size 131
diff --git a/datasets/polyatomic_test_data_ic50.pt b/datasets/polyatomic_test_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..9f4b7fbc077ed6511729e676056e3c57b04306a9
--- /dev/null
+++ b/datasets/polyatomic_test_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f2ed797ac89c318a2ea3da664759f11c9b1f11fcb391fe44577abb06fe16ce82
+size 132
diff --git a/datasets/polyatomic_test_data_lipophil.pt b/datasets/polyatomic_test_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..38e5392d2d21e2aa6086d47428ee565d6fd0cc41
--- /dev/null
+++ b/datasets/polyatomic_test_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3d843f380b3966656faa70280ed0f7b206e780a0c1d312efd52e85fc74a44fc4
+size 132
diff --git a/datasets/polyatomic_test_data_qm9.pt b/datasets/polyatomic_test_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..e946380645be662027c054b36f569a49f9e03dd3
--- /dev/null
+++ b/datasets/polyatomic_test_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2783401e6d7ef8d8ba6590ffccd349a7d2adeb91dc7e2a475305d6d13be85259
+size 132
diff --git a/datasets/selfies_data_bindingdb.pt b/datasets/selfies_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..bb70e487fb474373ddfa5b1298bc492625b58839
--- /dev/null
+++ b/datasets/selfies_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1705e20bf1eaac017548ef44573b6a03f272c0022f223c77889bbf82b909b102
+size 132
diff --git a/datasets/selfies_data_boilingpoint.pt b/datasets/selfies_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..606579129b04dc33801a77a86805d5e1fddd6f77
--- /dev/null
+++ b/datasets/selfies_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e25b257ad72046b6d25308c38e9b355198ae24694d81fbdb42bd55e2e8e0e60d
+size 132
diff --git a/datasets/selfies_data_esol.pt b/datasets/selfies_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..fd890db662a9250ebd58b7ab0f6c124073ae1630
--- /dev/null
+++ b/datasets/selfies_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:892028fec1b89869a417076c9bfda828c3306718d96722b5cd65f6c83502c9e1
+size 132
diff --git a/datasets/selfies_data_freesolv.pt b/datasets/selfies_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..fb85e133591a3308aa9723321edc71181616407f
--- /dev/null
+++ b/datasets/selfies_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5e14ec0fc4982ac182f76d76babc78e57abc7fecb425e7f259e0f53650b56576
+size 131
diff --git a/datasets/selfies_data_ic50.pt b/datasets/selfies_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..89f2e87c03467b30b74f366d230107a9ee48fc04
--- /dev/null
+++ b/datasets/selfies_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c31b6e01a31aa9fd61895d3609fa7c60cff323e30bd1aa3436153d561001f664
+size 132
diff --git a/datasets/selfies_data_lipophil.pt b/datasets/selfies_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..65062943eb99b90ff2ebb54c8308546cd298b338
--- /dev/null
+++ b/datasets/selfies_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:99d970049353dccf0a3ad05338afe55c9d8644ce28ab28fcfdff254a8093e1ae
+size 132
diff --git a/datasets/selfies_data_qm9.pt b/datasets/selfies_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..10b7da291f56c71c5f026658f16681373ccd07c9
--- /dev/null
+++ b/datasets/selfies_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:45ed6d7dfbcc50b1c569a3a8f57478d483a0324936f740217d3fa1f212da08d9
+size 132
diff --git a/datasets/selfies_test_data_bindingdb.pt b/datasets/selfies_test_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..872d2dd61a04c9ecca894ce2423d8be81bc1fb5a
--- /dev/null
+++ b/datasets/selfies_test_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:06d29fb2e993cd16bede9d683cebfe51db0183640050fc5cf7c2bc324a170bde
+size 132
diff --git a/datasets/selfies_test_data_boilingpoint.pt b/datasets/selfies_test_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..14608ff4ef802f44451530e0023e64d2a7c3ed9e
--- /dev/null
+++ b/datasets/selfies_test_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:39f580578afe91e7421340ab6266f5742e24cbd3ae57dcc55af2a2cd53cba79e
+size 131
diff --git a/datasets/selfies_test_data_esol.pt b/datasets/selfies_test_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..317c88176398a429381fb7a7c96c255951352124
--- /dev/null
+++ b/datasets/selfies_test_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5bf4f5fb8a8894c97f43918fd5ecda4e42c1463ddb8feda5261b78aec44117de
+size 131
diff --git a/datasets/selfies_test_data_freesolv.pt b/datasets/selfies_test_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..bd1b1be753247acbd2cc813789728292dcd51469
--- /dev/null
+++ b/datasets/selfies_test_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:647cc31706d353797ea99123c65d4fc0193849efee12b63980891143fd309f1b
+size 131
diff --git a/datasets/selfies_test_data_ic50.pt b/datasets/selfies_test_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..adca025af96116bbc12621c7f6e303180e7fc61e
--- /dev/null
+++ b/datasets/selfies_test_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4a9a118483c3f2d1f4fa5a1fb73bf8f7f3cce9871cb973df1da643363c594da3
+size 131
diff --git a/datasets/selfies_test_data_lipophil.pt b/datasets/selfies_test_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..ee5b5f4ac783b7bc9f9be621d3836c91fbbe1dc8
--- /dev/null
+++ b/datasets/selfies_test_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3b32258266c090f1907c92824fba77f0e78cc82e02ccf3da09b0c7016073896c
+size 132
diff --git a/datasets/selfies_test_data_qm9.pt b/datasets/selfies_test_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..dc13386143abec74a93e83b58c915324383fcb01
--- /dev/null
+++ b/datasets/selfies_test_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b51fbc675fce5f03bc3897132abc71522f625cfe9ab2ed0f278cf0bdf7bb9f1f
+size 131
diff --git a/datasets/smiles_data_bindingdb.pt b/datasets/smiles_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..316854106552b388ba5ecee4cf869b2fdf60f861
--- /dev/null
+++ b/datasets/smiles_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:30d91ce0013484de15d027bf083a89cc50e94af173395636744d77c5a7f0601a
+size 132
diff --git a/datasets/smiles_data_boilingpoint.pt b/datasets/smiles_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..ea550f9f67db8dc9a33bb11c2564510316df2252
--- /dev/null
+++ b/datasets/smiles_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2726e2c6b5bc16f2861ac9e4e434f7ee63a31d27279da9ae37d7e0525014918b
+size 132
diff --git a/datasets/smiles_data_esol.pt b/datasets/smiles_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..2bab9a7984ef6dd51636a318583e1321ff712b69
--- /dev/null
+++ b/datasets/smiles_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e8d69abfcb4890e233bd4cee4cd2fb0afe7d607d26379aa2fd00ff4a224b66c5
+size 132
diff --git a/datasets/smiles_data_freesolv.pt b/datasets/smiles_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..34aab68caeacbd267217d0d36c1084718f0691cd
--- /dev/null
+++ b/datasets/smiles_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:430f777d1df50463515a681069e9eac17db5f00daa873a5674efc736193ef751
+size 131
diff --git a/datasets/smiles_data_ic50.pt b/datasets/smiles_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..04afa5bb3c880118aa65ab90987fe1bdf18883a5
--- /dev/null
+++ b/datasets/smiles_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a76985109ad97e1304b14a2242081382f04dce194fb99ae60c38505d4ecdfe13
+size 132
diff --git a/datasets/smiles_data_lipophil.pt b/datasets/smiles_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..957e0b25cf0def12f6c94428cd5639d58b51f6cd
--- /dev/null
+++ b/datasets/smiles_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:81b9eba917c782babf715f3d9a6ced3ee3504a5b0e95667eb27623d4c6a176eb
+size 132
diff --git a/datasets/smiles_data_qm9.pt b/datasets/smiles_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..33523bc126a0d1a9373f079cb3e8f87f3192fc44
--- /dev/null
+++ b/datasets/smiles_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:eff55f1e92db2cd00e8984f70a8588ff5bd948cdf5d9863b5be17a2748fa0b06
+size 132
diff --git a/datasets/smiles_test_data_bindingdb.pt b/datasets/smiles_test_data_bindingdb.pt
new file mode 100644
index 0000000000000000000000000000000000000000..701a69018addf694a8eb3c4e0f812b54d6dc305b
--- /dev/null
+++ b/datasets/smiles_test_data_bindingdb.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6946ccda19e1ec9015002059fb8dd096851805dfdf8b329e64ee0a3a0137b0aa
+size 132
diff --git a/datasets/smiles_test_data_boilingpoint.pt b/datasets/smiles_test_data_boilingpoint.pt
new file mode 100644
index 0000000000000000000000000000000000000000..8b294910f33a8864e12eb34104a0813d6dc95bf8
--- /dev/null
+++ b/datasets/smiles_test_data_boilingpoint.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:95f60ad6b699250a63d9aba8b73575ca87fec99a3d519556e5c18cf775b62cc5
+size 131
diff --git a/datasets/smiles_test_data_esol.pt b/datasets/smiles_test_data_esol.pt
new file mode 100644
index 0000000000000000000000000000000000000000..db546ed9508d9d4c165d04d5b36b4e92e5fca620
--- /dev/null
+++ b/datasets/smiles_test_data_esol.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:48952ae8c468c57a67bc0bd31ec67bd7d7c290831244987a1d3f8686598dd57d
+size 131
diff --git a/datasets/smiles_test_data_freesolv.pt b/datasets/smiles_test_data_freesolv.pt
new file mode 100644
index 0000000000000000000000000000000000000000..55fab62071b23364b1809fe05d871feb01a72047
--- /dev/null
+++ b/datasets/smiles_test_data_freesolv.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c081f81598ced3af36808a459c610c2ebf7f50b939df4d2902ab2146a7815fa9
+size 131
diff --git a/datasets/smiles_test_data_ic50.pt b/datasets/smiles_test_data_ic50.pt
new file mode 100644
index 0000000000000000000000000000000000000000..dd010fff96e42e5e09aabed9c177195dda915f67
--- /dev/null
+++ b/datasets/smiles_test_data_ic50.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d71783299ef2e986603b994d5f5ba5a808a86b05c07e2c8f992bb3f15f271a6b
+size 131
diff --git a/datasets/smiles_test_data_lipophil.pt b/datasets/smiles_test_data_lipophil.pt
new file mode 100644
index 0000000000000000000000000000000000000000..fc95c353fd97e915f754d0f0f90fe9c7074347fc
--- /dev/null
+++ b/datasets/smiles_test_data_lipophil.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:89b5da21def4bcb85878f609b05d19507f0101d57c54b76d42147b096c657b06
+size 132
diff --git a/datasets/smiles_test_data_qm9.pt b/datasets/smiles_test_data_qm9.pt
new file mode 100644
index 0000000000000000000000000000000000000000..9b6f0eaa564f833ffde3f76edd00b0c70a5cf532
--- /dev/null
+++ b/datasets/smiles_test_data_qm9.pt
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:aac243d877916e7d6c37bc04d5c02e2345ecde62b99d9df6ef9307f65a04703f
+size 131
diff --git a/logs/bindingdb-bench/gat/gat_ecfp_bindingdb_20250729_221953.txt b/logs/bindingdb-bench/gat/gat_ecfp_bindingdb_20250729_221953.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3b22c65182ae344e24a00ef139ca4fd7a26580cb
--- /dev/null
+++ b/logs/bindingdb-bench/gat/gat_ecfp_bindingdb_20250729_221953.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.0448
+RMSE: 2.2158, MAE: 1.6808, R2: -0.9182
+
+FOLD 2/5
+GNN Train Loss: 0.0256
+RMSE: 2.2666, MAE: 1.8282, R2: -1.2520
+
+FOLD 3/5
+GNN Train Loss: 0.0417
+RMSE: 2.2055, MAE: 1.7431, R2: -1.2155
+
+FOLD 4/5
+GNN Train Loss: 0.0312
+RMSE: 2.3380, MAE: 1.8459, R2: -1.2036
+
+FOLD 5/5
+GNN Train Loss: 0.0400
+RMSE: 2.6496, MAE: 1.8400, R2: -2.0842
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.3384  [2.2218, 2.4985]
+MAE: 1.7883  [1.7250, 1.8400]
+R2: -1.3438  [-1.7416, -1.0420]
+
+★ Using fold 3 model for test inference
+RMSE: 2.6823, MAE: 1.9119, R2: -1.1935
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.682283261974216, 'mae': 1.911918044090271, 'r2': -1.193528652191162}
+Test RMSE: 2.6672  (95 % CI: 2.2364–3.1913)
+
+Test MAE : 1.9156  (95 % CI: 1.7338–2.1126)
+
+Test R²  : -1.2170  (95 % CI: -2.1555–-0.6869)
+
diff --git a/logs/bindingdb-bench/gat/gat_selfies_bindingdb_20250729_222144.txt b/logs/bindingdb-bench/gat/gat_selfies_bindingdb_20250729_222144.txt
new file mode 100644
index 0000000000000000000000000000000000000000..1d75aee1d820065c6089cdec1ec63c01636d0a53
--- /dev/null
+++ b/logs/bindingdb-bench/gat/gat_selfies_bindingdb_20250729_222144.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 1.0133
+RMSE: 1.5494, MAE: 1.2730, R2: 0.0621
+
+FOLD 2/5
+GNN Train Loss: 0.9337
+RMSE: 1.4945, MAE: 1.2274, R2: 0.0210
+
+FOLD 3/5
+GNN Train Loss: 0.9459
+RMSE: 1.4927, MAE: 1.2433, R2: -0.0148
+
+FOLD 4/5
+GNN Train Loss: 0.9468
+RMSE: 1.5140, MAE: 1.2402, R2: 0.0760
+
+FOLD 5/5
+GNN Train Loss: 0.9547
+RMSE: 1.5082, MAE: 1.2453, R2: 0.0007
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5119  [1.4965, 1.5313]
+MAE: 1.2456  [1.2338, 1.2609]
+R2: 0.0292  [0.0016, 0.0581]
+
+★ Using fold 3 model for test inference
+RMSE: 1.8185, MAE: 1.3746, R2: -0.0082
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.8185145458387524, 'mae': 1.3745886087417603, 'r2': -0.008248567581176758}
+Test RMSE: 1.8164  (95 % CI: 1.5619–2.0952)
+
+Test MAE : 1.3696  (95 % CI: 1.2537–1.4855)
+
+Test R²  : -0.0126  (95 % CI: -0.1590–0.0830)
+
diff --git a/logs/bindingdb-bench/gat/gat_smiles_bindingdb_20250729_222250.txt b/logs/bindingdb-bench/gat/gat_smiles_bindingdb_20250729_222250.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c04cb7e4c99ae2a34727b2d9b625795d1334b715
--- /dev/null
+++ b/logs/bindingdb-bench/gat/gat_smiles_bindingdb_20250729_222250.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9514
+RMSE: 1.5340, MAE: 1.2692, R2: 0.0806
+
+FOLD 2/5
+GNN Train Loss: 0.9419
+RMSE: 1.4995, MAE: 1.2323, R2: 0.0143
+
+FOLD 3/5
+GNN Train Loss: 0.9412
+RMSE: 1.4703, MAE: 1.2275, R2: 0.0155
+
+FOLD 4/5
+GNN Train Loss: 0.9436
+RMSE: 1.5220, MAE: 1.2454, R2: 0.0662
+
+FOLD 5/5
+GNN Train Loss: 0.9476
+RMSE: 1.4768, MAE: 1.2251, R2: 0.0418
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5002  [1.4787, 1.5223]
+MAE: 1.2401  [1.2275, 1.2561]
+R2: 0.0438  [0.0205, 0.0671]
+
+★ Using fold 3 model for test inference
+RMSE: 1.8019, MAE: 1.3712, R2: 0.0101
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.8018726674096883, 'mae': 1.3711559772491455, 'r2': 0.010120749473571777}
+Test RMSE: 1.7932  (95 % CI: 1.5775–2.0451)
+
+Test MAE : 1.3722  (95 % CI: 1.2613–1.4966)
+
+Test R²  : 0.0054  (95 % CI: -0.1048–0.0787)
+
diff --git a/logs/bindingdb-bench/gcn/gcn_ecfp_bindingdb_20250729_222216.txt b/logs/bindingdb-bench/gcn/gcn_ecfp_bindingdb_20250729_222216.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6224cd29c6e7581ca22cdbafed8f9ee2517fc2d5
--- /dev/null
+++ b/logs/bindingdb-bench/gcn/gcn_ecfp_bindingdb_20250729_222216.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.0852
+RMSE: 1.9536, MAE: 1.5108, R2: -0.4911
+
+FOLD 2/5
+GNN Train Loss: 0.0616
+RMSE: 1.9378, MAE: 1.5399, R2: -0.6460
+
+FOLD 3/5
+GNN Train Loss: 0.0782
+RMSE: 1.8320, MAE: 1.4621, R2: -0.5285
+
+FOLD 4/5
+GNN Train Loss: 0.0556
+RMSE: 2.0135, MAE: 1.6022, R2: -0.6343
+
+FOLD 5/5
+GNN Train Loss: 0.0695
+RMSE: 2.3323, MAE: 1.6195, R2: -1.3897
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.0102  [1.8894, 2.1776]
+MAE: 1.5475  [1.4971, 1.5967]
+R2: -0.7360  [-1.0664, -0.5296]
+
+★ Using fold 3 model for test inference
+RMSE: 2.1806, MAE: 1.5863, R2: -0.4497
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.1805873093719375, 'mae': 1.5863122940063477, 'r2': -0.44970953464508057}
+Test RMSE: 2.1744  (95 % CI: 1.8807–2.5071)
+
+Test MAE : 1.5856  (95 % CI: 1.4413–1.7316)
+
+Test R²  : -0.4582  (95 % CI: -0.6690–-0.2806)
+
diff --git a/logs/bindingdb-bench/gcn/gcn_selfies_bindingdb_20250729_221912.txt b/logs/bindingdb-bench/gcn/gcn_selfies_bindingdb_20250729_221912.txt
new file mode 100644
index 0000000000000000000000000000000000000000..56391aa638fda66776bc5590d64254d8f61a4504
--- /dev/null
+++ b/logs/bindingdb-bench/gcn/gcn_selfies_bindingdb_20250729_221912.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9571
+RMSE: 1.5357, MAE: 1.2671, R2: 0.0786
+
+FOLD 2/5
+GNN Train Loss: 0.9392
+RMSE: 1.4943, MAE: 1.2213, R2: 0.0211
+
+FOLD 3/5
+GNN Train Loss: 0.9423
+RMSE: 1.4756, MAE: 1.2283, R2: 0.0083
+
+FOLD 4/5
+GNN Train Loss: 0.9547
+RMSE: 1.5292, MAE: 1.2510, R2: 0.0573
+
+FOLD 5/5
+GNN Train Loss: 0.9533
+RMSE: 1.4685, MAE: 1.2210, R2: 0.0526
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5004  [1.4779, 1.5261]
+MAE: 1.2381  [1.2239, 1.2547]
+R2: 0.0435  [0.0197, 0.0649]
+
+★ Using fold 5 model for test inference
+RMSE: 1.7701, MAE: 1.3618, R2: 0.0448
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.7700657995030333, 'mae': 1.3618320226669312, 'r2': 0.04475921392440796}
+Test RMSE: 1.7671  (95 % CI: 1.5530–2.0194)
+
+Test MAE : 1.3612  (95 % CI: 1.2540–1.4652)
+
+Test R²  : 0.0405  (95 % CI: -0.0058–0.0818)
+
diff --git a/logs/bindingdb-bench/gcn/gcn_smiles_bindingdb_20250729_221840.txt b/logs/bindingdb-bench/gcn/gcn_smiles_bindingdb_20250729_221840.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fbaa5abd13c2e9549bd48b94aa935cc849b5fe25
--- /dev/null
+++ b/logs/bindingdb-bench/gcn/gcn_smiles_bindingdb_20250729_221840.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9566
+RMSE: 1.5393, MAE: 1.2731, R2: 0.0743
+
+FOLD 2/5
+GNN Train Loss: 0.9398
+RMSE: 1.5351, MAE: 1.2295, R2: -0.0330
+
+FOLD 3/5
+GNN Train Loss: 0.9639
+RMSE: 1.4639, MAE: 1.2034, R2: 0.0240
+
+FOLD 4/5
+GNN Train Loss: 0.9515
+RMSE: 1.5266, MAE: 1.2519, R2: 0.0606
+
+FOLD 5/5
+GNN Train Loss: 0.9504
+RMSE: 1.4687, MAE: 1.2229, R2: 0.0524
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5059  [1.4783, 1.5350]
+MAE: 1.2364  [1.2164, 1.2589]
+R2: 0.0351  [-0.0029, 0.0644]
+
+★ Using fold 3 model for test inference
+RMSE: 1.8375, MAE: 1.3801, R2: -0.0295
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.8375356009012365, 'mae': 1.3801325559616089, 'r2': -0.02945077419281006}
+Test RMSE: 1.8313  (95 % CI: 1.5812–2.1121)
+
+Test MAE : 1.3773  (95 % CI: 1.2624–1.4966)
+
+Test R²  : -0.0315  (95 % CI: -0.2108–0.0743)
+
diff --git a/logs/bindingdb-bench/gin/gin_ecfp_bindingdb_20250729_222416.txt b/logs/bindingdb-bench/gin/gin_ecfp_bindingdb_20250729_222416.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7255f8281e7e6945fb37c7e7f139a675a5b40ca2
--- /dev/null
+++ b/logs/bindingdb-bench/gin/gin_ecfp_bindingdb_20250729_222416.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.0171
+RMSE: 1.7724, MAE: 1.3869, R2: -0.2273
+
+FOLD 2/5
+GNN Train Loss: 0.0217
+RMSE: 1.7963, MAE: 1.4253, R2: -0.4145
+
+FOLD 3/5
+GNN Train Loss: 0.0179
+RMSE: 1.7046, MAE: 1.3570, R2: -0.3235
+
+FOLD 4/5
+GNN Train Loss: 0.0196
+RMSE: 1.8985, MAE: 1.5419, R2: -0.4530
+
+FOLD 5/5
+GNN Train Loss: 0.0135
+RMSE: 1.7420, MAE: 1.4135, R2: -0.3332
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.7838  [1.7318, 1.8468]
+MAE: 1.4238  [1.3796, 1.4852]
+R2: -0.3489  [-0.4146, -0.2697]
+
+★ Using fold 3 model for test inference
+RMSE: 2.0158, MAE: 1.4913, R2: -0.2389
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.0158109357372025, 'mae': 1.4913249015808105, 'r2': -0.23889243602752686}
+Test RMSE: 2.0116  (95 % CI: 1.7335–2.3415)
+
+Test MAE : 1.4942  (95 % CI: 1.3729–1.6222)
+
+Test R²  : -0.2441  (95 % CI: -0.3634–-0.1405)
+
diff --git a/logs/bindingdb-bench/gin/gin_selfies_bindingdb_20250729_222231.txt b/logs/bindingdb-bench/gin/gin_selfies_bindingdb_20250729_222231.txt
new file mode 100644
index 0000000000000000000000000000000000000000..651c854e704e9d16bcaf5a2aab66b743a941b849
--- /dev/null
+++ b/logs/bindingdb-bench/gin/gin_selfies_bindingdb_20250729_222231.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9757
+RMSE: 1.5584, MAE: 1.2829, R2: 0.0512
+
+FOLD 2/5
+GNN Train Loss: 0.9506
+RMSE: 1.4919, MAE: 1.2230, R2: 0.0243
+
+FOLD 3/5
+GNN Train Loss: 0.9521
+RMSE: 1.4578, MAE: 1.2127, R2: 0.0321
+
+FOLD 4/5
+GNN Train Loss: 0.9585
+RMSE: 1.5511, MAE: 1.2722, R2: 0.0301
+
+FOLD 5/5
+GNN Train Loss: 0.9451
+RMSE: 1.4885, MAE: 1.2289, R2: 0.0266
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5105  [1.4769, 1.5429]
+MAE: 1.2441  [1.2201, 1.2699]
+R2: 0.0331  [0.0263, 0.0428]
+
+★ Using fold 3 model for test inference
+RMSE: 1.7509, MAE: 1.3484, R2: 0.0653
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.7508875094999254, 'mae': 1.348360538482666, 'r2': 0.06534677743911743}
+Test RMSE: 1.7480  (95 % CI: 1.5285–2.0136)
+
+Test MAE : 1.3502  (95 % CI: 1.2410–1.4656)
+
+Test R²  : 0.0639  (95 % CI: 0.0251–0.1043)
+
diff --git a/logs/bindingdb-bench/gin/gin_smiles_bindingdb_20250729_221940.txt b/logs/bindingdb-bench/gin/gin_smiles_bindingdb_20250729_221940.txt
new file mode 100644
index 0000000000000000000000000000000000000000..dfc477287343b73a954dfc924d0fead5047a9083
--- /dev/null
+++ b/logs/bindingdb-bench/gin/gin_smiles_bindingdb_20250729_221940.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9566
+RMSE: 1.5539, MAE: 1.2913, R2: 0.0566
+
+FOLD 2/5
+GNN Train Loss: 0.9461
+RMSE: 1.5077, MAE: 1.2368, R2: 0.0036
+
+FOLD 3/5
+GNN Train Loss: 0.9587
+RMSE: 1.4572, MAE: 1.2110, R2: 0.0330
+
+FOLD 4/5
+GNN Train Loss: 0.9732
+RMSE: 1.5450, MAE: 1.2673, R2: 0.0377
+
+FOLD 5/5
+GNN Train Loss: 0.9620
+RMSE: 1.4862, MAE: 1.2299, R2: 0.0296
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5106  [1.4789, 1.5393]
+MAE: 1.2471  [1.2237, 1.2721]
+R2: 0.0316  [0.0163, 0.0458]
+
+★ Using fold 3 model for test inference
+RMSE: 1.7594, MAE: 1.3573, R2: 0.0563
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.7593861635440051, 'mae': 1.357285499572754, 'r2': 0.05625122785568237}
+Test RMSE: 1.7566  (95 % CI: 1.5319–2.0345)
+
+Test MAE : 1.3585  (95 % CI: 1.2572–1.4668)
+
+Test R²  : 0.0538  (95 % CI: 0.0184–0.0879)
+
diff --git a/logs/bindingdb-bench/gp+tanimoto/gp_ecfp_bindingdb_20250729_222309.txt b/logs/bindingdb-bench/gp+tanimoto/gp_ecfp_bindingdb_20250729_222309.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4f2644d0fcefbac74e6f6c39332acefb1ccf44b3
--- /dev/null
+++ b/logs/bindingdb-bench/gp+tanimoto/gp_ecfp_bindingdb_20250729_222309.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on bindingdb
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5326, MAE: 1.2571, R2: 0.0823
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.4593, MAE: 1.1720, R2: 0.0665
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.3997, MAE: 1.1361, R2: 0.1077
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5166, MAE: 1.2414, R2: 0.0728
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.4447, MAE: 1.2015, R2: 0.0831
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4713  [1.4267, 1.5118]
+MAE: 1.2018  [1.1635, 1.2397]
+R2: 0.0824  [0.0722, 0.0958]
+
+★ Using fold 3 model for test inference
+Evaluating GP model...
+RMSE: 1.7011, MAE: 1.2663, R2: 0.1177
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.7011460718590876, 'mae': 1.2663183300531364, 'r2': 0.11769805958162904}
+Test RMSE: 1.6921  (95 % CI: 1.4672–1.9761)
+
+Test MAE : 1.2645  (95 % CI: 1.1611–1.3713)
+
+Test R²  : 0.1160  (95 % CI: 0.0714–0.1646)
+
diff --git a/logs/bindingdb-bench/gp+tanimoto/gp_selfies_bindingdb_20250729_222201.txt b/logs/bindingdb-bench/gp+tanimoto/gp_selfies_bindingdb_20250729_222201.txt
new file mode 100644
index 0000000000000000000000000000000000000000..aad88fd578aa0bef2f9fe5420b01a237b6396123
--- /dev/null
+++ b/logs/bindingdb-bench/gp+tanimoto/gp_selfies_bindingdb_20250729_222201.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on bindingdb
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.6027, MAE: 1.3185, R2: -0.0035
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5107, MAE: 1.2320, R2: -0.0004
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5007, MAE: 1.2661, R2: -0.0257
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5753, MAE: 1.2975, R2: -0.0004
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5153, MAE: 1.2604, R2: -0.0087
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5400  [1.5085, 1.5768]
+MAE: 1.2753  [1.2501, 1.3017]
+R2: -0.0077  [-0.0172, -0.0010]
+
+★ Using fold 3 model for test inference
+Evaluating GP model...
+RMSE: 1.8114, MAE: 1.3790, R2: -0.0003
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.8113702712418467, 'mae': 1.3790373572231982, 'r2': -0.00034197488555598454}
+Test RMSE: 1.8034  (95 % CI: 1.5761–2.0769)
+
+Test MAE : 1.3793  (95 % CI: 1.2702–1.4972)
+
+Test R²  : -0.0028  (95 % CI: -0.0139–-0.0000)
+
diff --git a/logs/bindingdb-bench/gp+tanimoto/gp_smiles_bindingdb_20250729_222035.txt b/logs/bindingdb-bench/gp+tanimoto/gp_smiles_bindingdb_20250729_222035.txt
new file mode 100644
index 0000000000000000000000000000000000000000..dfdca50108743998b8da6bac6e4ddee0a82c1afe
--- /dev/null
+++ b/logs/bindingdb-bench/gp+tanimoto/gp_smiles_bindingdb_20250729_222035.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on bindingdb
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5326, MAE: 1.2571, R2: 0.0823
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.4593, MAE: 1.1720, R2: 0.0665
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.3997, MAE: 1.1361, R2: 0.1077
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5166, MAE: 1.2414, R2: 0.0728
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.4447, MAE: 1.2015, R2: 0.0831
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4717  [1.4325, 1.5118]
+MAE: 1.2009  [1.1635, 1.2370]
+R2: 0.0824  [0.0722, 0.0945]
+
+★ Using fold 3 model for test inference
+Evaluating GP model...
+RMSE: 1.7011, MAE: 1.2663, R2: 0.1177
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.7011460718590876, 'mae': 1.2663183300531364, 'r2': 0.11769805958162904}
+Test RMSE: 1.6945  (95 % CI: 1.4576–1.9855)
+
+Test MAE : 1.2650  (95 % CI: 1.1628–1.3742)
+
+Test R²  : 0.1167  (95 % CI: 0.0702–0.1678)
+
diff --git a/logs/bindingdb-bench/sage/sage_ecfp_bindingdb_20250729_222033.txt b/logs/bindingdb-bench/sage/sage_ecfp_bindingdb_20250729_222033.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4bca44b951e9cb41022936ab60a23828128e19b5
--- /dev/null
+++ b/logs/bindingdb-bench/sage/sage_ecfp_bindingdb_20250729_222033.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.0328
+RMSE: 2.0164, MAE: 1.5621, R2: -0.5885
+
+FOLD 2/5
+GNN Train Loss: 0.0291
+RMSE: 2.0527, MAE: 1.6329, R2: -0.8471
+
+FOLD 3/5
+GNN Train Loss: 0.0314
+RMSE: 1.9125, MAE: 1.5087, R2: -0.6659
+
+FOLD 4/5
+GNN Train Loss: 0.0254
+RMSE: 2.0702, MAE: 1.6654, R2: -0.7277
+
+FOLD 5/5
+GNN Train Loss: 0.0349
+RMSE: 2.0278, MAE: 1.6167, R2: -0.8065
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.0157  [1.9613, 2.0563]
+MAE: 1.5984  [1.5506, 1.6427]
+R2: -0.7272  [-0.8028, -0.6442]
+
+★ Using fold 3 model for test inference
+RMSE: 2.1999, MAE: 1.6335, R2: -0.4755
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.1999243896669416, 'mae': 1.6334670782089233, 'r2': -0.47553515434265137}
+Test RMSE: 2.1945  (95 % CI: 1.9240–2.5469)
+
+Test MAE : 1.6303  (95 % CI: 1.4934–1.7703)
+
+Test R²  : -0.4847  (95 % CI: -0.6705–-0.3110)
+
diff --git a/logs/bindingdb-bench/sage/sage_selfies_bindingdb_20250729_222351.txt b/logs/bindingdb-bench/sage/sage_selfies_bindingdb_20250729_222351.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6641a5ef837f71c34ff3dc2bb14f608fd3aeaebc
--- /dev/null
+++ b/logs/bindingdb-bench/sage/sage_selfies_bindingdb_20250729_222351.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9560
+RMSE: 1.5570, MAE: 1.2700, R2: 0.0528
+
+FOLD 2/5
+GNN Train Loss: 0.9405
+RMSE: 1.5295, MAE: 1.2208, R2: -0.0255
+
+FOLD 3/5
+GNN Train Loss: 0.9346
+RMSE: 1.4611, MAE: 1.2000, R2: 0.0277
+
+FOLD 4/5
+GNN Train Loss: 0.9611
+RMSE: 1.5587, MAE: 1.2779, R2: 0.0205
+
+FOLD 5/5
+GNN Train Loss: 0.9435
+RMSE: 1.5036, MAE: 1.2408, R2: 0.0068
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5221  [1.4866, 1.5522]
+MAE: 1.2423  [1.2167, 1.2673]
+R2: 0.0164  [-0.0084, 0.0372]
+
+★ Using fold 3 model for test inference
+RMSE: 1.9238, MAE: 1.3998, R2: -0.1283
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.9237669029757383, 'mae': 1.399815320968628, 'r2': -0.12833726406097412}
+Test RMSE: 1.9251  (95 % CI: 1.6046–2.2936)
+
+Test MAE : 1.4001  (95 % CI: 1.2816–1.5341)
+
+Test R²  : -0.1460  (95 % CI: -0.5350–0.0634)
+
diff --git a/logs/bindingdb-bench/sage/sage_smiles_bindingdb_20250729_222323.txt b/logs/bindingdb-bench/sage/sage_smiles_bindingdb_20250729_222323.txt
new file mode 100644
index 0000000000000000000000000000000000000000..88bd0e051822001cb4f5b4cae7ec1395fb5a7e13
--- /dev/null
+++ b/logs/bindingdb-bench/sage/sage_smiles_bindingdb_20250729_222323.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.9626
+RMSE: 1.5762, MAE: 1.2768, R2: 0.0294
+
+FOLD 2/5
+GNN Train Loss: 0.9599
+RMSE: 1.4857, MAE: 1.2226, R2: 0.0324
+
+FOLD 3/5
+GNN Train Loss: 0.9573
+RMSE: 1.5084, MAE: 1.2550, R2: -0.0363
+
+FOLD 4/5
+GNN Train Loss: 0.9554
+RMSE: 1.5206, MAE: 1.2468, R2: 0.0679
+
+FOLD 5/5
+GNN Train Loss: 0.9811
+RMSE: 1.4882, MAE: 1.2327, R2: 0.0270
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5162  [1.4912, 1.5474]
+MAE: 1.2469  [1.2311, 1.2637]
+R2: 0.0243  [-0.0094, 0.0526]
+
+★ Using fold 2 model for test inference
+RMSE: 1.8698, MAE: 1.3790, R2: -0.0659
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.8697623531271643, 'mae': 1.378983497619629, 'r2': -0.06587648391723633}
+Test RMSE: 1.8614  (95 % CI: 1.5443–2.2311)
+
+Test MAE : 1.3816  (95 % CI: 1.2602–1.5166)
+
+Test R²  : -0.0690  (95 % CI: -0.3854–0.0891)
+
diff --git a/logs/boilingpoint-bench/gat/gat_ecfp_boilingpoint_20250729_203205.txt b/logs/boilingpoint-bench/gat/gat_ecfp_boilingpoint_20250729_203205.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ba8202fc76dc3b7052f461972fe0c55719e0fa24
--- /dev/null
+++ b/logs/boilingpoint-bench/gat/gat_ecfp_boilingpoint_20250729_203205.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.0372
+RMSE: 78.0904, MAE: 59.8778, R2: 0.1586
+
+FOLD 2/5
+GNN Train Loss: 0.0377
+RMSE: 73.4101, MAE: 55.4288, R2: 0.1515
+
+FOLD 3/5
+GNN Train Loss: 0.0352
+RMSE: 81.4680, MAE: 61.1589, R2: -0.0629
+
+FOLD 4/5
+GNN Train Loss: 0.0368
+RMSE: 78.6284, MAE: 60.3925, R2: 0.1403
+
+FOLD 5/5
+GNN Train Loss: 0.0361
+RMSE: 76.6873, MAE: 57.9401, R2: 0.0824
+
+====== K-FOLD SUMMARY ======
+RMSE: 77.6151  [75.1092, 79.8363]
+MAE: 58.9168  [57.0736, 60.5961]
+R2: 0.0932  [0.0206, 0.1535]
+
+★ Using fold 2 model for test inference
+RMSE: 73.2012, MAE: 53.8653, R2: 0.1487
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 73.20124564022971, 'mae': 53.865325927734375, 'r2': 0.14870458841323853}
+Test RMSE: 73.1437  (95 % CI: 66.4370–79.6764)
+
+Test MAE : 53.9304  (95 % CI: 49.2536–58.6133)
+
+Test R²  : 0.1413  (95 % CI: -0.0589–0.3178)
+
diff --git a/logs/boilingpoint-bench/gat/gat_selfies_boilingpoint_20250729_203550.txt b/logs/boilingpoint-bench/gat/gat_selfies_boilingpoint_20250729_203550.txt
new file mode 100644
index 0000000000000000000000000000000000000000..70c97372b6f987af64500fd7fe77ff0855243c87
--- /dev/null
+++ b/logs/boilingpoint-bench/gat/gat_selfies_boilingpoint_20250729_203550.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.5480
+RMSE: 60.5901, MAE: 45.4457, R2: 0.4934
+
+FOLD 2/5
+GNN Train Loss: 0.5361
+RMSE: 57.2543, MAE: 43.9552, R2: 0.4839
+
+FOLD 3/5
+GNN Train Loss: 0.5523
+RMSE: 61.2499, MAE: 48.2317, R2: 0.3992
+
+FOLD 4/5
+GNN Train Loss: 0.5518
+RMSE: 63.1904, MAE: 50.3941, R2: 0.4447
+
+FOLD 5/5
+GNN Train Loss: 0.5393
+RMSE: 59.8413, MAE: 46.9372, R2: 0.4413
+
+====== K-FOLD SUMMARY ======
+RMSE: 60.3947  [58.5886, 62.0261]
+MAE: 46.9671  [45.1086, 48.8377]
+R2: 0.4525  [0.4244, 0.4799]
+
+★ Using fold 2 model for test inference
+RMSE: 60.1515, MAE: 44.2776, R2: 0.4252
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 60.15153796480394, 'mae': 44.277584075927734, 'r2': 0.42517346143722534}
+Test RMSE: 60.0938  (95 % CI: 55.3119–65.2983)
+
+Test MAE : 44.2603  (95 % CI: 40.3585–48.2360)
+
+Test R²  : 0.4214  (95 % CI: 0.3193–0.5124)
+
diff --git a/logs/boilingpoint-bench/gat/gat_smiles_boilingpoint_20250729_203403.txt b/logs/boilingpoint-bench/gat/gat_smiles_boilingpoint_20250729_203403.txt
new file mode 100644
index 0000000000000000000000000000000000000000..1c91c06dd4afff2ea5a037d44b5d9d3f4ed276c9
--- /dev/null
+++ b/logs/boilingpoint-bench/gat/gat_smiles_boilingpoint_20250729_203403.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.5855
+RMSE: 64.2889, MAE: 49.0046, R2: 0.4297
+
+FOLD 2/5
+GNN Train Loss: 0.5581
+RMSE: 57.9930, MAE: 45.2234, R2: 0.4705
+
+FOLD 3/5
+GNN Train Loss: 0.5310
+RMSE: 60.6374, MAE: 46.3484, R2: 0.4111
+
+FOLD 4/5
+GNN Train Loss: 0.5936
+RMSE: 64.7461, MAE: 50.0246, R2: 0.4171
+
+FOLD 5/5
+GNN Train Loss: 0.5310
+RMSE: 59.6839, MAE: 46.2362, R2: 0.4442
+
+====== K-FOLD SUMMARY ======
+RMSE: 61.4943  [59.1983, 63.7415]
+MAE: 47.3780  [45.8535, 49.0629]
+R2: 0.4344  [0.4172, 0.4545]
+
+★ Using fold 2 model for test inference
+RMSE: 60.1759, MAE: 45.0453, R2: 0.4247
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 60.17590385110036, 'mae': 45.045310974121094, 'r2': 0.42470771074295044}
+Test RMSE: 60.0681  (95 % CI: 55.2129–64.6316)
+
+Test MAE : 45.0223  (95 % CI: 41.2615–48.9794)
+
+Test R²  : 0.4230  (95 % CI: 0.3270–0.5052)
+
diff --git a/logs/boilingpoint-bench/gcn/gcn_ecfp_boilingpoint_20250729_203043.txt b/logs/boilingpoint-bench/gcn/gcn_ecfp_boilingpoint_20250729_203043.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e03480cf5da08d0f3f1ced94e5ed1f9bbec7f648
--- /dev/null
+++ b/logs/boilingpoint-bench/gcn/gcn_ecfp_boilingpoint_20250729_203043.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.0470
+RMSE: 69.8726, MAE: 53.8127, R2: 0.3264
+
+FOLD 2/5
+GNN Train Loss: 0.0486
+RMSE: 67.2414, MAE: 51.5744, R2: 0.2881
+
+FOLD 3/5
+GNN Train Loss: 0.0362
+RMSE: 70.1854, MAE: 52.7899, R2: 0.2111
+
+FOLD 4/5
+GNN Train Loss: 0.0440
+RMSE: 67.9179, MAE: 51.5008, R2: 0.3585
+
+FOLD 5/5
+GNN Train Loss: 0.0375
+RMSE: 69.9591, MAE: 52.5685, R2: 0.2363
+
+====== K-FOLD SUMMARY ======
+RMSE: 69.0227  [67.9029, 70.0150]
+MAE: 52.4433  [51.7438, 53.1549]
+R2: 0.2834  [0.2342, 0.3328]
+
+★ Using fold 2 model for test inference
+RMSE: 63.2932, MAE: 48.2241, R2: 0.3636
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 63.29316438765821, 'mae': 48.22407531738281, 'r2': 0.3635607361793518}
+Test RMSE: 63.2157  (95 % CI: 58.1825–68.3604)
+
+Test MAE : 48.2488  (95 % CI: 44.3807–52.2295)
+
+Test R²  : 0.3593  (95 % CI: 0.2320–0.4740)
+
diff --git a/logs/boilingpoint-bench/gcn/gcn_selfies_boilingpoint_20250729_203020.txt b/logs/boilingpoint-bench/gcn/gcn_selfies_boilingpoint_20250729_203020.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6f675b2548ce792b172d64cbd392da4415003225
--- /dev/null
+++ b/logs/boilingpoint-bench/gcn/gcn_selfies_boilingpoint_20250729_203020.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.6891
+RMSE: 70.8493, MAE: 55.3658, R2: 0.3074
+
+FOLD 2/5
+GNN Train Loss: 0.6556
+RMSE: 62.1160, MAE: 48.2950, R2: 0.3925
+
+FOLD 3/5
+GNN Train Loss: 0.6699
+RMSE: 68.5904, MAE: 53.2266, R2: 0.2466
+
+FOLD 4/5
+GNN Train Loss: 0.6793
+RMSE: 69.4785, MAE: 54.0070, R2: 0.3287
+
+FOLD 5/5
+GNN Train Loss: 0.6874
+RMSE: 65.0235, MAE: 52.3577, R2: 0.3403
+
+====== K-FOLD SUMMARY ======
+RMSE: 67.2630  [63.9924, 69.9457]
+MAE: 52.6087  [50.2672, 54.3969]
+R2: 0.3234  [0.2817, 0.3650]
+
+★ Using fold 2 model for test inference
+RMSE: 66.4703, MAE: 50.7398, R2: 0.2981
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 66.47025959146127, 'mae': 50.739803314208984, 'r2': 0.2980630397796631}
+Test RMSE: 66.5821  (95 % CI: 61.4342–71.4562)
+
+Test MAE : 50.7737  (95 % CI: 46.6584–55.0369)
+
+Test R²  : 0.2949  (95 % CI: 0.1982–0.3747)
+
diff --git a/logs/boilingpoint-bench/gcn/gcn_smiles_boilingpoint_20250729_202944.txt b/logs/boilingpoint-bench/gcn/gcn_smiles_boilingpoint_20250729_202944.txt
new file mode 100644
index 0000000000000000000000000000000000000000..0a960b2c9127515825f0f93fb1b51babb4e5678d
--- /dev/null
+++ b/logs/boilingpoint-bench/gcn/gcn_smiles_boilingpoint_20250729_202944.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.7120
+RMSE: 71.0407, MAE: 55.0565, R2: 0.3036
+
+FOLD 2/5
+GNN Train Loss: 0.6757
+RMSE: 62.9607, MAE: 48.5271, R2: 0.3759
+
+FOLD 3/5
+GNN Train Loss: 0.6704
+RMSE: 69.8276, MAE: 51.9118, R2: 0.2191
+
+FOLD 4/5
+GNN Train Loss: 0.6836
+RMSE: 69.9763, MAE: 54.3068, R2: 0.3191
+
+FOLD 5/5
+GNN Train Loss: 0.7002
+RMSE: 65.4859, MAE: 51.0074, R2: 0.3309
+
+====== K-FOLD SUMMARY ======
+RMSE: 67.9077  [65.0764, 70.3723]
+MAE: 52.2176  [50.1791, 54.1277]
+R2: 0.3104  [0.2615, 0.3524]
+
+★ Using fold 2 model for test inference
+RMSE: 68.8002, MAE: 52.4742, R2: 0.2480
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 68.80023022990184, 'mae': 52.474151611328125, 'r2': 0.24799084663391113}
+Test RMSE: 68.6942  (95 % CI: 63.6000–73.7829)
+
+Test MAE : 52.5543  (95 % CI: 48.4512–56.9878)
+
+Test R²  : 0.2454  (95 % CI: 0.1304–0.3379)
+
diff --git a/logs/boilingpoint-bench/gin/gin_ecfp_boilingpoint_20250729_203257.txt b/logs/boilingpoint-bench/gin/gin_ecfp_boilingpoint_20250729_203257.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fe6c3133219982636c104763ddedf36180c5df23
--- /dev/null
+++ b/logs/boilingpoint-bench/gin/gin_ecfp_boilingpoint_20250729_203257.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.0113
+RMSE: 61.3718, MAE: 47.1698, R2: 0.4803
+
+FOLD 2/5
+GNN Train Loss: 0.0104
+RMSE: 61.6748, MAE: 47.0310, R2: 0.4011
+
+FOLD 3/5
+GNN Train Loss: 0.0118
+RMSE: 66.8881, MAE: 49.5290, R2: 0.2835
+
+FOLD 4/5
+GNN Train Loss: 0.0142
+RMSE: 62.8507, MAE: 46.8086, R2: 0.4507
+
+FOLD 5/5
+GNN Train Loss: 0.0101
+RMSE: 62.9604, MAE: 47.0711, R2: 0.3815
+
+====== K-FOLD SUMMARY ======
+RMSE: 63.1586  [61.7501, 65.0599]
+MAE: 47.5227  [46.9333, 48.5458]
+R2: 0.3993  [0.3365, 0.4546]
+
+★ Using fold 1 model for test inference
+RMSE: 59.5519, MAE: 44.7449, R2: 0.4366
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 59.55186035940124, 'mae': 44.744850158691406, 'r2': 0.4365777373313904}
+Test RMSE: 59.5471  (95 % CI: 54.6784–64.8380)
+
+Test MAE : 44.7224  (95 % CI: 40.9831–48.9338)
+
+Test R²  : 0.4339  (95 % CI: 0.3280–0.5305)
+
diff --git a/logs/boilingpoint-bench/gin/gin_selfies_boilingpoint_20250729_203129.txt b/logs/boilingpoint-bench/gin/gin_selfies_boilingpoint_20250729_203129.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9fc3c9c043cc4336c67f9129449daef32d69b22c
--- /dev/null
+++ b/logs/boilingpoint-bench/gin/gin_selfies_boilingpoint_20250729_203129.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.7156
+RMSE: 72.8064, MAE: 56.4089, R2: 0.2686
+
+FOLD 2/5
+GNN Train Loss: 0.7301
+RMSE: 64.2829, MAE: 49.2077, R2: 0.3494
+
+FOLD 3/5
+GNN Train Loss: 0.7157
+RMSE: 71.0719, MAE: 56.1007, R2: 0.1911
+
+FOLD 4/5
+GNN Train Loss: 0.7229
+RMSE: 73.4997, MAE: 57.8782, R2: 0.2488
+
+FOLD 5/5
+GNN Train Loss: 0.6998
+RMSE: 65.7907, MAE: 52.6860, R2: 0.3246
+
+====== K-FOLD SUMMARY ======
+RMSE: 69.4469  [66.2409, 72.5982]
+MAE: 54.4603  [51.3436, 56.9349]
+R2: 0.2750  [0.2293, 0.3233]
+
+★ Using fold 2 model for test inference
+RMSE: 72.1316, MAE: 54.6580, R2: 0.1734
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 72.13157668780539, 'mae': 54.6579704284668, 'r2': 0.1734023094177246}
+Test RMSE: 72.0029  (95 % CI: 66.4804–77.3895)
+
+Test MAE : 54.6066  (95 % CI: 50.2223–59.4431)
+
+Test R²  : 0.1692  (95 % CI: 0.0452–0.2750)
+
diff --git a/logs/boilingpoint-bench/gin/gin_smiles_boilingpoint_20250729_203225.txt b/logs/boilingpoint-bench/gin/gin_smiles_boilingpoint_20250729_203225.txt
new file mode 100644
index 0000000000000000000000000000000000000000..cbe4f13c252290560356b18dbb963c2c75fb6b3a
--- /dev/null
+++ b/logs/boilingpoint-bench/gin/gin_smiles_boilingpoint_20250729_203225.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.7016
+RMSE: 70.4793, MAE: 54.6593, R2: 0.3146
+
+FOLD 2/5
+GNN Train Loss: 0.7170
+RMSE: 67.9560, MAE: 53.4831, R2: 0.2729
+
+FOLD 3/5
+GNN Train Loss: 0.7029
+RMSE: 69.0791, MAE: 52.5093, R2: 0.2358
+
+FOLD 4/5
+GNN Train Loss: 0.7063
+RMSE: 74.6538, MAE: 59.3849, R2: 0.2250
+
+FOLD 5/5
+GNN Train Loss: 0.7017
+RMSE: 69.9189, MAE: 55.1017, R2: 0.2372
+
+====== K-FOLD SUMMARY ======
+RMSE: 70.4272  [68.7411, 72.7039]
+MAE: 55.0484  [53.3288, 57.3479]
+R2: 0.2564  [0.2315, 0.2905]
+
+★ Using fold 2 model for test inference
+RMSE: 70.1267, MAE: 55.1206, R2: 0.2187
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 70.12669199161971, 'mae': 55.12058639526367, 'r2': 0.21871399879455566}
+Test RMSE: 70.0021  (95 % CI: 65.2385–75.2084)
+
+Test MAE : 55.1386  (95 % CI: 50.7973–59.3468)
+
+Test R²  : 0.2164  (95 % CI: 0.1404–0.2809)
+
diff --git a/logs/boilingpoint-bench/gp/gp_ecfp_boilingpoint_20250729_203452.txt b/logs/boilingpoint-bench/gp/gp_ecfp_boilingpoint_20250729_203452.txt
new file mode 100644
index 0000000000000000000000000000000000000000..476ef58f008e351586bfac12ab6387d489d368bc
--- /dev/null
+++ b/logs/boilingpoint-bench/gp/gp_ecfp_boilingpoint_20250729_203452.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on boilingpoint
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 51.2254, MAE: 39.2345, R2: 0.6379
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 52.2225, MAE: 39.3987, R2: 0.5706
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 54.2514, MAE: 39.7716, R2: 0.5286
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 54.9253, MAE: 39.6450, R2: 0.5805
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 54.3252, MAE: 40.4723, R2: 0.5395
+
+====== K-FOLD SUMMARY ======
+RMSE: 53.3681  [52.0301, 54.5505]
+MAE: 39.7083  [39.3821, 40.1414]
+R2: 0.5712  [0.5412, 0.6068]
+
+★ Using fold 1 model for test inference
+Evaluating GP model...
+RMSE: 51.6787, MAE: 37.8442, R2: 0.5757
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 51.678703654278934, 'mae': 37.844151638793946, 'r2': 0.575706353380506}
+Test RMSE: 51.6225  (95 % CI: 46.8898–56.8055)
+
+Test MAE : 37.8647  (95 % CI: 34.5927–41.5900)
+
+Test R²  : 0.5733  (95 % CI: 0.4894–0.6445)
+
diff --git a/logs/boilingpoint-bench/gp/gp_selfies_boilingpoint_20250729_203428.txt b/logs/boilingpoint-bench/gp/gp_selfies_boilingpoint_20250729_203428.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3a0592fbd07487ffeaee2c863291def65ce61743
--- /dev/null
+++ b/logs/boilingpoint-bench/gp/gp_selfies_boilingpoint_20250729_203428.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on boilingpoint
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 85.1317, MAE: 67.4568, R2: -0.0000
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 79.8633, MAE: 64.6445, R2: -0.0042
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 79.0686, MAE: 63.2376, R2: -0.0012
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 84.8178, MAE: 68.7179, R2: -0.0004
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 80.0615, MAE: 66.0971, R2: -0.0001
+
+====== K-FOLD SUMMARY ======
+RMSE: 81.8288  [79.6247, 84.0549]
+MAE: 66.0318  [64.3628, 67.6893]
+R2: -0.0012  [-0.0028, -0.0001]
+
+★ Using fold 3 model for test inference
+Evaluating GP model...
+RMSE: 79.4702, MAE: 63.4164, R2: -0.0033
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 79.47015506907266, 'mae': 63.416413952636724, 'r2': -0.003347626488782618}
+Test RMSE: 79.3254  (95 % CI: 73.6080–85.3324)
+
+Test MAE : 63.3404  (95 % CI: 58.9658–68.1350)
+
+Test R²  : -0.0060  (95 % CI: -0.0259–-0.0000)
+
diff --git a/logs/boilingpoint-bench/gp/gp_smiles_boilingpoint_20250729_203202.txt b/logs/boilingpoint-bench/gp/gp_smiles_boilingpoint_20250729_203202.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9c20406c1a2b2dec84ae43d4a4199c7b010d3198
--- /dev/null
+++ b/logs/boilingpoint-bench/gp/gp_smiles_boilingpoint_20250729_203202.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on boilingpoint
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 51.2254, MAE: 39.2345, R2: 0.6379
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 52.2225, MAE: 39.3987, R2: 0.5706
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 54.2514, MAE: 39.7716, R2: 0.5286
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 54.9253, MAE: 39.6450, R2: 0.5805
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 54.3252, MAE: 40.4723, R2: 0.5395
+
+====== K-FOLD SUMMARY ======
+RMSE: 53.3564  [52.1618, 54.5357]
+MAE: 39.6968  [39.3658, 40.1174]
+R2: 0.5718  [0.5392, 0.6110]
+
+★ Using fold 1 model for test inference
+Evaluating GP model...
+RMSE: 51.6787, MAE: 37.8442, R2: 0.5757
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 51.678703654278934, 'mae': 37.844151638793946, 'r2': 0.575706353380506}
+Test RMSE: 51.5120  (95 % CI: 46.3578–57.0047)
+
+Test MAE : 37.8171  (95 % CI: 34.4494–41.5315)
+
+Test R²  : 0.5730  (95 % CI: 0.4979–0.6446)
+
diff --git a/logs/boilingpoint-bench/sage/sage_ecfp_boilingpoint_20250729_203407.txt b/logs/boilingpoint-bench/sage/sage_ecfp_boilingpoint_20250729_203407.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b1698395aa034b254ad73adbae13185aa1f2224b
--- /dev/null
+++ b/logs/boilingpoint-bench/sage/sage_ecfp_boilingpoint_20250729_203407.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.0283
+RMSE: 72.4983, MAE: 55.9575, R2: 0.2748
+
+FOLD 2/5
+GNN Train Loss: 0.0258
+RMSE: 67.8160, MAE: 52.1426, R2: 0.2759
+
+FOLD 3/5
+GNN Train Loss: 0.0259
+RMSE: 72.7572, MAE: 55.1328, R2: 0.1522
+
+FOLD 4/5
+GNN Train Loss: 0.0384
+RMSE: 70.6124, MAE: 53.9133, R2: 0.3066
+
+FOLD 5/5
+GNN Train Loss: 0.0332
+RMSE: 71.9125, MAE: 54.6514, R2: 0.1931
+
+====== K-FOLD SUMMARY ======
+RMSE: 71.1310  [69.4938, 72.4847]
+MAE: 54.3854  [53.2050, 55.3837]
+R2: 0.2404  [0.1913, 0.2877]
+
+★ Using fold 2 model for test inference
+RMSE: 64.4998, MAE: 47.8499, R2: 0.3391
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 64.49977289204203, 'mae': 47.84987258911133, 'r2': 0.33906352519989014}
+Test RMSE: 64.4034  (95 % CI: 59.1904–69.9921)
+
+Test MAE : 47.8241  (95 % CI: 43.8330–52.1125)
+
+Test R²  : 0.3353  (95 % CI: 0.1852–0.4637)
+
diff --git a/logs/boilingpoint-bench/sage/sage_selfies_boilingpoint_20250729_203625.txt b/logs/boilingpoint-bench/sage/sage_selfies_boilingpoint_20250729_203625.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ca898b870b4d24d0b772fc66aba4aa804cf9fbb5
--- /dev/null
+++ b/logs/boilingpoint-bench/sage/sage_selfies_boilingpoint_20250729_203625.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.5642
+RMSE: 65.4180, MAE: 48.0273, R2: 0.4095
+
+FOLD 2/5
+GNN Train Loss: 0.5651
+RMSE: 57.4463, MAE: 44.4124, R2: 0.4804
+
+FOLD 3/5
+GNN Train Loss: 0.5467
+RMSE: 62.3395, MAE: 46.2084, R2: 0.3776
+
+FOLD 4/5
+GNN Train Loss: 0.5378
+RMSE: 61.8394, MAE: 47.2259, R2: 0.4682
+
+FOLD 5/5
+GNN Train Loss: 0.5446
+RMSE: 61.3520, MAE: 47.5264, R2: 0.4127
+
+====== K-FOLD SUMMARY ======
+RMSE: 61.7010  [59.2060, 63.9891]
+MAE: 46.6665  [45.4900, 47.6666]
+R2: 0.4303  [0.3974, 0.4620]
+
+★ Using fold 2 model for test inference
+RMSE: 59.3171, MAE: 44.6586, R2: 0.4410
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 59.317103762979905, 'mae': 44.65864181518555, 'r2': 0.44101107120513916}
+Test RMSE: 59.2558  (95 % CI: 54.7944–64.2917)
+
+Test MAE : 44.8262  (95 % CI: 40.8595–48.4985)
+
+Test R²  : 0.4414  (95 % CI: 0.3598–0.5206)
+
diff --git a/logs/boilingpoint-bench/sage/sage_smiles_boilingpoint_20250729_203602.txt b/logs/boilingpoint-bench/sage/sage_smiles_boilingpoint_20250729_203602.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d3ae0bc6243f8606bb690d86881575daba349689
--- /dev/null
+++ b/logs/boilingpoint-bench/sage/sage_smiles_boilingpoint_20250729_203602.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.5331
+RMSE: 63.2506, MAE: 48.2120, R2: 0.4480
+
+FOLD 2/5
+GNN Train Loss: 0.5548
+RMSE: 58.4127, MAE: 44.2368, R2: 0.4628
+
+FOLD 3/5
+GNN Train Loss: 0.5391
+RMSE: 61.6733, MAE: 47.9831, R2: 0.3909
+
+FOLD 4/5
+GNN Train Loss: 0.5621
+RMSE: 62.9847, MAE: 49.5898, R2: 0.4483
+
+FOLD 5/5
+GNN Train Loss: 0.5531
+RMSE: 61.2254, MAE: 49.3617, R2: 0.4151
+
+====== K-FOLD SUMMARY ======
+RMSE: 61.4661  [59.8896, 62.8288]
+MAE: 47.8889  [46.0567, 49.2230]
+R2: 0.4332  [0.4101, 0.4541]
+
+★ Using fold 2 model for test inference
+RMSE: 62.1058, MAE: 46.6291, R2: 0.3872
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 62.105754611463944, 'mae': 46.62908172607422, 'r2': 0.38721656799316406}
+Test RMSE: 62.0991  (95 % CI: 57.4973–66.8543)
+
+Test MAE : 46.6419  (95 % CI: 42.6169–50.7307)
+
+Test R²  : 0.3800  (95 % CI: 0.2681–0.4690)
+
diff --git a/logs/esol-bench/gat/gat_ecfp_esol_20250729_145423.txt b/logs/esol-bench/gat/gat_ecfp_esol_20250729_145423.txt
new file mode 100644
index 0000000000000000000000000000000000000000..cc9585ec210101580eea254393253f0ec33c01de
--- /dev/null
+++ b/logs/esol-bench/gat/gat_ecfp_esol_20250729_145423.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on esol
+
+FOLD 1/5
+GNN Train Loss: 0.0286
+RMSE: 1.3150, MAE: 0.9893, R2: 0.5361
+
+FOLD 2/5
+GNN Train Loss: 0.0248
+RMSE: 1.3747, MAE: 1.0435, R2: 0.6461
+
+FOLD 3/5
+GNN Train Loss: 0.0356
+RMSE: 1.3700, MAE: 1.0226, R2: 0.5425
+
+FOLD 4/5
+GNN Train Loss: 0.0262
+RMSE: 1.3732, MAE: 1.0522, R2: 0.5630
+
+FOLD 5/5
+GNN Train Loss: 0.0375
+RMSE: 1.5337, MAE: 1.0635, R2: 0.4028
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.3935  [1.3386, 1.4688]
+MAE: 1.0343  [1.0108, 1.0550]
+R2: 0.5390  [0.4628, 0.6034]
+
+★ Using fold 1 model for test inference
+RMSE: 1.2549, MAE: 0.9408, R2: 0.6669
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.2548568307287193, 'mae': 0.9407985806465149, 'r2': 0.6668645739555359}
+Test RMSE: 1.2483  (95 % CI: 1.0970–1.4039)
+
+Test MAE : 0.9410  (95 % CI: 0.8366–1.0485)
+
+Test R²  : 0.6609  (95 % CI: 0.5504–0.7524)
+
diff --git a/logs/esol-bench/gat/gat_selfies_esol_20250729_145312.txt b/logs/esol-bench/gat/gat_selfies_esol_20250729_145312.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e907e4eac397ba4809650b2b16048f3b2642b511
--- /dev/null
+++ b/logs/esol-bench/gat/gat_selfies_esol_20250729_145312.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on esol
+
+FOLD 1/5
+GNN Train Loss: 0.4681
+RMSE: 1.4433, MAE: 1.0814, R2: 0.4411
+
+FOLD 2/5
+GNN Train Loss: 0.4994
+RMSE: 1.5963, MAE: 1.2107, R2: 0.5228
+
+FOLD 3/5
+GNN Train Loss: 0.4577
+RMSE: 1.3382, MAE: 1.0120, R2: 0.5635
+
+FOLD 4/5
+GNN Train Loss: 0.4734
+RMSE: 1.5475, MAE: 1.1569, R2: 0.4450
+
+FOLD 5/5
+GNN Train Loss: 0.4722
+RMSE: 1.3750, MAE: 1.0340, R2: 0.5200
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4588  [1.3803, 1.5447]
+MAE: 1.0988  [1.0347, 1.1676]
+R2: 0.4986  [0.4583, 0.5385]
+
+★ Using fold 3 model for test inference
+RMSE: 1.5715, MAE: 1.1439, R2: 0.4776
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.5714631680606348, 'mae': 1.1439266204833984, 'r2': 0.4775546193122864}
+Test RMSE: 1.5646  (95 % CI: 1.3700–1.7417)
+
+Test MAE : 1.1441  (95 % CI: 1.0098–1.2837)
+
+Test R²  : 0.4769  (95 % CI: 0.3827–0.5666)
+
diff --git a/logs/esol-bench/gat/gat_smiles_esol_20250729_145203.txt b/logs/esol-bench/gat/gat_smiles_esol_20250729_145203.txt
new file mode 100644
index 0000000000000000000000000000000000000000..0d5ca5d86adeaff6d73ae2d09a8bb42d25257162
--- /dev/null
+++ b/logs/esol-bench/gat/gat_smiles_esol_20250729_145203.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on esol
+
+FOLD 1/5
+GNN Train Loss: 0.4349
+RMSE: 1.3426, MAE: 1.0463, R2: 0.5164
+
+FOLD 2/5
+GNN Train Loss: 0.4577
+RMSE: 1.5814, MAE: 1.2004, R2: 0.5317
+
+FOLD 3/5
+GNN Train Loss: 0.5187
+RMSE: 1.3590, MAE: 1.0256, R2: 0.5498
+
+FOLD 4/5
+GNN Train Loss: 0.4773
+RMSE: 1.4368, MAE: 1.1037, R2: 0.5216
+
+FOLD 5/5
+GNN Train Loss: 0.5247
+RMSE: 1.3672, MAE: 1.0055, R2: 0.5254
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4159  [1.3541, 1.4957]
+MAE: 1.0783  [1.0217, 1.1424]
+R2: 0.5290  [0.5203, 0.5401]
+
+★ Using fold 1 model for test inference
+RMSE: 1.5168, MAE: 1.1519, R2: 0.5133
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.5167663838369498, 'mae': 1.1519267559051514, 'r2': 0.5132904648780823}
+Test RMSE: 1.5192  (95 % CI: 1.3508–1.6987)
+
+Test MAE : 1.1516  (95 % CI: 1.0302–1.2876)
+
+Test R²  : 0.5080  (95 % CI: 0.4151–0.5932)
+
diff --git a/logs/esol-bench/gcn/gcn_ecfp_esol_20250729_145352.txt b/logs/esol-bench/gcn/gcn_ecfp_esol_20250729_145352.txt
new file mode 100644
index 0000000000000000000000000000000000000000..17b615357f2417d414504f26614beba826107da1
--- /dev/null
+++ b/logs/esol-bench/gcn/gcn_ecfp_esol_20250729_145352.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on esol
+
+FOLD 1/5
+GNN Train Loss: 0.0288
+RMSE: 1.2406, MAE: 0.9308, R2: 0.5871
+
+FOLD 2/5
+GNN Train Loss: 0.0282
+RMSE: 1.2970, MAE: 0.9768, R2: 0.6850
+
+FOLD 3/5
+GNN Train Loss: 0.0390
+RMSE: 1.2943, MAE: 0.9921, R2: 0.5917
+
+FOLD 4/5
+GNN Train Loss: 0.0277
+RMSE: 1.3241, MAE: 1.0180, R2: 0.5937
+
+FOLD 5/5
+GNN Train Loss: 0.0347
+RMSE: 1.4515, MAE: 0.9953, R2: 0.4651
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.3202  [1.2686, 1.3891]
+MAE: 0.9825  [0.9553, 1.0046]
+R2: 0.5837  [0.5158, 0.6467]
+
+★ Using fold 1 model for test inference
+RMSE: 1.1665, MAE: 0.8822, R2: 0.7121
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1664995630118757, 'mae': 0.8821554183959961, 'r2': 0.7121264934539795}
+Test RMSE: 1.1634  (95 % CI: 1.0428–1.2933)
+
+Test MAE : 0.8822  (95 % CI: 0.7864–0.9841)
+
+Test R²  : 0.7075  (95 % CI: 0.6227–0.7777)
+
diff --git a/logs/esol-bench/gcn/gcn_selfies_esol_20250729_145244.txt b/logs/esol-bench/gcn/gcn_selfies_esol_20250729_145244.txt
new file mode 100644
index 0000000000000000000000000000000000000000..34cc4b5e237dcdabb189283e4c2ad2328ee1cd80
--- /dev/null
+++ b/logs/esol-bench/gcn/gcn_selfies_esol_20250729_145244.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on esol
+
+FOLD 1/5
+GNN Train Loss: 0.5513
+RMSE: 1.5536, MAE: 1.2417, R2: 0.3525
+
+FOLD 2/5
+GNN Train Loss: 0.5781
+RMSE: 1.7409, MAE: 1.3704, R2: 0.4324
+
+FOLD 3/5
+GNN Train Loss: 0.6017
+RMSE: 1.5079, MAE: 1.1737, R2: 0.4458
+
+FOLD 4/5
+GNN Train Loss: 0.5735
+RMSE: 1.5705, MAE: 1.1965, R2: 0.4284
+
+FOLD 5/5
+GNN Train Loss: 0.5804
+RMSE: 1.4975, MAE: 1.1340, R2: 0.4307
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5748  [1.5129, 1.6581]
+MAE: 1.2238  [1.1623, 1.3008]
+R2: 0.4182  [0.3837, 0.4393]
+
+★ Using fold 5 model for test inference
+RMSE: 1.6892, MAE: 1.3041, R2: 0.3964
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.6891670469946387, 'mae': 1.304105281829834, 'r2': 0.39636051654815674}
+Test RMSE: 1.6861  (95 % CI: 1.4984–1.8634)
+
+Test MAE : 1.3087  (95 % CI: 1.1733–1.4496)
+
+Test R²  : 0.3904  (95 % CI: 0.2908–0.4751)
+
diff --git a/logs/esol-bench/gcn/gcn_smiles_esol_20250729_145143.txt b/logs/esol-bench/gcn/gcn_smiles_esol_20250729_145143.txt
new file mode 100644
index 0000000000000000000000000000000000000000..00870fc3bae1c32771ba2287c2cf61ddd4609584
--- /dev/null
+++ b/logs/esol-bench/gcn/gcn_smiles_esol_20250729_145143.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on esol
+
+FOLD 1/5
+GNN Train Loss: 0.5948
+RMSE: 1.6331, MAE: 1.3225, R2: 0.2846
+
+FOLD 2/5
+GNN Train Loss: 0.5538
+RMSE: 1.7125, MAE: 1.3444, R2: 0.4508
+
+FOLD 3/5
+GNN Train Loss: 0.5904
+RMSE: 1.4784, MAE: 1.1700, R2: 0.4672
+
+FOLD 4/5
+GNN Train Loss: 0.5632
+RMSE: 1.5437, MAE: 1.2003, R2: 0.4478
+
+FOLD 5/5
+GNN Train Loss: 0.5981
+RMSE: 1.5661, MAE: 1.2264, R2: 0.3774
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5872  [1.5176, 1.6629]
+MAE: 1.2518  [1.1934, 1.3120]
+R2: 0.4077  [0.3502, 0.4562]
+
+★ Using fold 3 model for test inference
+RMSE: 1.7204, MAE: 1.3145, R2: 0.3738
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.720409008787294, 'mae': 1.314476490020752, 'r2': 0.3738247752189636}
+Test RMSE: 1.7133  (95 % CI: 1.5338–1.8989)
+
+Test MAE : 1.3146  (95 % CI: 1.1789–1.4578)
+
+Test R²  : 0.3716  (95 % CI: 0.2770–0.4566)
+
diff --git a/logs/esol-bench/gin/gin_ecfp_esol_20250729_145407.txt b/logs/esol-bench/gin/gin_ecfp_esol_20250729_145407.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d9204123790e0df9d7de5f378ff03e14fe01e90b
--- /dev/null
+++ b/logs/esol-bench/gin/gin_ecfp_esol_20250729_145407.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on esol
+
+FOLD 1/5
+GNN Train Loss: 0.0212
+RMSE: 1.1588, MAE: 0.8814, R2: 0.6397
+
+FOLD 2/5
+GNN Train Loss: 0.0279
+RMSE: 1.2718, MAE: 0.9532, R2: 0.6971
+
+FOLD 3/5
+GNN Train Loss: 0.0306
+RMSE: 1.1992, MAE: 0.9184, R2: 0.6494
+
+FOLD 4/5
+GNN Train Loss: 0.0260
+RMSE: 1.2563, MAE: 0.9668, R2: 0.6343
+
+FOLD 5/5
+GNN Train Loss: 0.0304
+RMSE: 1.2068, MAE: 0.9033, R2: 0.6303
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.2179  [1.1780, 1.2526]
+MAE: 0.9248  [0.8975, 0.9517]
+R2: 0.6509  [0.6346, 0.6742]
+
+★ Using fold 1 model for test inference
+RMSE: 1.1527, MAE: 0.8547, R2: 0.7189
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1526609856962138, 'mae': 0.8547297120094299, 'r2': 0.7189162969589233}
+Test RMSE: 1.1526  (95 % CI: 1.0244–1.2798)
+
+Test MAE : 0.8507  (95 % CI: 0.7494–0.9578)
+
+Test R²  : 0.7176  (95 % CI: 0.6432–0.7810)
+
diff --git a/logs/esol-bench/gin/gin_selfies_esol_20250729_145259.txt b/logs/esol-bench/gin/gin_selfies_esol_20250729_145259.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5e45b8975067212f4d25ac322924d76d80bcd8d4
--- /dev/null
+++ b/logs/esol-bench/gin/gin_selfies_esol_20250729_145259.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on esol
+
+FOLD 1/5
+GNN Train Loss: 0.5128
+RMSE: 1.4865, MAE: 1.1794, R2: 0.4072
+
+FOLD 2/5
+GNN Train Loss: 0.6342
+RMSE: 1.7253, MAE: 1.3798, R2: 0.4426
+
+FOLD 3/5
+GNN Train Loss: 0.5812
+RMSE: 1.4307, MAE: 1.1665, R2: 0.5010
+
+FOLD 4/5
+GNN Train Loss: 0.5527
+RMSE: 1.5812, MAE: 1.2413, R2: 0.4206
+
+FOLD 5/5
+GNN Train Loss: 0.5530
+RMSE: 1.4627, MAE: 1.0820, R2: 0.4568
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5374  [1.4547, 1.6440]
+MAE: 1.2104  [1.1333, 1.3094]
+R2: 0.4459  [0.4197, 0.4735]
+
+★ Using fold 3 model for test inference
+RMSE: 1.6573, MAE: 1.2684, R2: 0.4190
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.6572543284080146, 'mae': 1.2683876752853394, 'r2': 0.41895365715026855}
+Test RMSE: 1.6538  (95 % CI: 1.4624–1.8395)
+
+Test MAE : 1.2690  (95 % CI: 1.1350–1.4204)
+
+Test R²  : 0.4174  (95 % CI: 0.3147–0.5086)
+
diff --git a/logs/esol-bench/gin/gin_smiles_esol_20250729_145147.txt b/logs/esol-bench/gin/gin_smiles_esol_20250729_145147.txt
new file mode 100644
index 0000000000000000000000000000000000000000..adcc5e504058c7ade8d9d2a125b30467cd38e8fb
--- /dev/null
+++ b/logs/esol-bench/gin/gin_smiles_esol_20250729_145147.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on esol
+
+FOLD 1/5
+GNN Train Loss: 0.5372
+RMSE: 1.5610, MAE: 1.2440, R2: 0.3463
+
+FOLD 2/5
+GNN Train Loss: 0.5639
+RMSE: 1.7676, MAE: 1.3645, R2: 0.4149
+
+FOLD 3/5
+GNN Train Loss: 0.5717
+RMSE: 1.4853, MAE: 1.1897, R2: 0.4622
+
+FOLD 4/5
+GNN Train Loss: 0.5912
+RMSE: 1.5848, MAE: 1.2340, R2: 0.4180
+
+FOLD 5/5
+GNN Train Loss: 0.5727
+RMSE: 1.4795, MAE: 1.0873, R2: 0.4443
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5749  [1.4981, 1.6699]
+MAE: 1.2221  [1.1459, 1.3034]
+R2: 0.4181  [0.3796, 0.4492]
+
+★ Using fold 5 model for test inference
+RMSE: 1.6440, MAE: 1.2449, R2: 0.4282
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.6440389807040656, 'mae': 1.2449389696121216, 'r2': 0.42818349599838257}
+Test RMSE: 1.6409  (95 % CI: 1.4631–1.8062)
+
+Test MAE : 1.2461  (95 % CI: 1.1088–1.3926)
+
+Test R²  : 0.4252  (95 % CI: 0.3407–0.5058)
+
diff --git a/logs/esol-bench/gp+tanimoto/gp_ecfp_esol_20250728_130845.txt b/logs/esol-bench/gp+tanimoto/gp_ecfp_esol_20250728_130845.txt
new file mode 100644
index 0000000000000000000000000000000000000000..eb2ecfb8c0d4a29df6ab829bf323580f84a646ee
--- /dev/null
+++ b/logs/esol-bench/gp+tanimoto/gp_ecfp_esol_20250728_130845.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on esol
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.0363, MAE: 0.7947, R2: 0.7119
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.2251, MAE: 0.8642, R2: 0.7189
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.9953, MAE: 0.7663, R2: 0.7585
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.0954, MAE: 0.8471, R2: 0.7219
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.0513, MAE: 0.7919, R2: 0.7194
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.0797  [1.0229, 1.1532]
+MAE: 0.8127  [0.7822, 0.8446]
+R2: 0.7262  [0.7159, 0.7429]
+
+★ Using fold 3 model for test inference
+Evaluating GP model...
+RMSE: 1.0497, MAE: 0.7789, R2: 0.7669
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.0497223731781768, 'mae': 0.778936529429613, 'r2': 0.7668790202085198}
+Test RMSE: 1.0513  (95 % CI: 0.9318–1.1691)
+
+Test MAE : 0.7792  (95 % CI: 0.6939–0.8670)
+
+Test R²  : 0.7658  (95 % CI: 0.7082–0.8132)
+
diff --git a/logs/esol-bench/gp+tanimoto/gp_selfies_esol_20250728_130617.txt b/logs/esol-bench/gp+tanimoto/gp_selfies_esol_20250728_130617.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3fe1dbd207859c4ea81cf02e53631eb808d808be
--- /dev/null
+++ b/logs/esol-bench/gp+tanimoto/gp_selfies_esol_20250728_130617.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on esol
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.9308, MAE: 1.5431, R2: -0.0001
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.3342, MAE: 1.8513, R2: -0.0204
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.0263, MAE: 1.6086, R2: -0.0008
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.0774, MAE: 1.6662, R2: -0.0001
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.9991, MAE: 1.5442, R2: -0.0146
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.0740  [1.9718, 2.2110]
+MAE: 1.6436  [1.5569, 1.7526]
+R2: -0.0070  [-0.0151, -0.0002]
+
+★ Using fold 1 model for test inference
+Evaluating GP model...
+RMSE: 2.1742, MAE: 1.7323, R2: -0.0001
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.1742307536415177, 'mae': 1.7322798912419684, 'r2': -0.00010067704218408302}
+Test RMSE: 2.1744  (95 % CI: 1.9719–2.3680)
+
+Test MAE : 1.7338  (95 % CI: 1.5690–1.9121)
+
+Test R²  : -0.0046  (95 % CI: -0.0233–-0.0000)
+
diff --git a/logs/esol-bench/gp+tanimoto/gp_smiles_esol_20250728_130432.txt b/logs/esol-bench/gp+tanimoto/gp_smiles_esol_20250728_130432.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6858ab2875c9fc712853803667c4835bda3b31ec
--- /dev/null
+++ b/logs/esol-bench/gp+tanimoto/gp_smiles_esol_20250728_130432.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on esol
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.0363, MAE: 0.7947, R2: 0.7119
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.2251, MAE: 0.8642, R2: 0.7189
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.9953, MAE: 0.7663, R2: 0.7585
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.0954, MAE: 0.8471, R2: 0.7219
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.0513, MAE: 0.7919, R2: 0.7194
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.0801  [1.0199, 1.1526]
+MAE: 0.8119  [0.7822, 0.8463]
+R2: 0.7265  [0.7154, 0.7429]
+
+★ Using fold 3 model for test inference
+Evaluating GP model...
+RMSE: 1.0497, MAE: 0.7789, R2: 0.7669
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.0497223731781768, 'mae': 0.778936529429613, 'r2': 0.7668790202085198}
+Test RMSE: 1.0503  (95 % CI: 0.9288–1.1758)
+
+Test MAE : 0.7798  (95 % CI: 0.6794–0.8797)
+
+Test R²  : 0.7646  (95 % CI: 0.7049–0.8163)
+
diff --git a/logs/esol-bench/sage/sage_ecfp_esol_20250729_145436.txt b/logs/esol-bench/sage/sage_ecfp_esol_20250729_145436.txt
new file mode 100644
index 0000000000000000000000000000000000000000..813b84045d85ed3a8a2cd2fde0174446a6162c5b
--- /dev/null
+++ b/logs/esol-bench/sage/sage_ecfp_esol_20250729_145436.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on esol
+
+FOLD 1/5
+GNN Train Loss: 0.0255
+RMSE: 1.2065, MAE: 0.9007, R2: 0.6095
+
+FOLD 2/5
+GNN Train Loss: 0.0272
+RMSE: 1.3326, MAE: 1.0061, R2: 0.6674
+
+FOLD 3/5
+GNN Train Loss: 0.0330
+RMSE: 1.3335, MAE: 0.9863, R2: 0.5665
+
+FOLD 4/5
+GNN Train Loss: 0.0258
+RMSE: 1.3108, MAE: 1.0032, R2: 0.6018
+
+FOLD 5/5
+GNN Train Loss: 0.0330
+RMSE: 1.4817, MAE: 1.0496, R2: 0.4426
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.3322  [1.2528, 1.4179]
+MAE: 0.9894  [0.9428, 1.0243]
+R2: 0.5780  [0.5093, 0.6341]
+
+★ Using fold 1 model for test inference
+RMSE: 1.1489, MAE: 0.8723, R2: 0.7207
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.14890627473613, 'mae': 0.8722635507583618, 'r2': 0.7207445502281189}
+Test RMSE: 1.1407  (95 % CI: 1.0132–1.2773)
+
+Test MAE : 0.8713  (95 % CI: 0.7765–0.9731)
+
+Test R²  : 0.7157  (95 % CI: 0.6354–0.7802)
+
diff --git a/logs/esol-bench/sage/sage_selfies_esol_20250729_145326.txt b/logs/esol-bench/sage/sage_selfies_esol_20250729_145326.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a2cc7cfb8daea45f23d3bc19df791e141fa3f21f
--- /dev/null
+++ b/logs/esol-bench/sage/sage_selfies_esol_20250729_145326.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on esol
+
+FOLD 1/5
+GNN Train Loss: 0.4482
+RMSE: 1.4139, MAE: 1.0729, R2: 0.4637
+
+FOLD 2/5
+GNN Train Loss: 0.5096
+RMSE: 1.5713, MAE: 1.2157, R2: 0.5376
+
+FOLD 3/5
+GNN Train Loss: 0.5272
+RMSE: 1.3690, MAE: 1.0761, R2: 0.5431
+
+FOLD 4/5
+GNN Train Loss: 0.4939
+RMSE: 1.5876, MAE: 1.2563, R2: 0.4159
+
+FOLD 5/5
+GNN Train Loss: 0.4801
+RMSE: 1.4336, MAE: 1.1198, R2: 0.4783
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4748  [1.3998, 1.5503]
+MAE: 1.1478  [1.0842, 1.2128]
+R2: 0.4880  [0.4475, 0.5280]
+
+★ Using fold 3 model for test inference
+RMSE: 1.6123, MAE: 1.2330, R2: 0.4501
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.6122791789651947, 'mae': 1.2329822778701782, 'r2': 0.45006299018859863}
+Test RMSE: 1.6127  (95 % CI: 1.4437–1.7857)
+
+Test MAE : 1.2302  (95 % CI: 1.1001–1.3625)
+
+Test R²  : 0.4479  (95 % CI: 0.3523–0.5362)
+
diff --git a/logs/esol-bench/sage/sage_smiles_esol_20250729_145207.txt b/logs/esol-bench/sage/sage_smiles_esol_20250729_145207.txt
new file mode 100644
index 0000000000000000000000000000000000000000..483dddc75eec950287c71f06d8a7e4861c5ddeab
--- /dev/null
+++ b/logs/esol-bench/sage/sage_smiles_esol_20250729_145207.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on esol
+
+FOLD 1/5
+GNN Train Loss: 0.4495
+RMSE: 1.4767, MAE: 1.1599, R2: 0.4150
+
+FOLD 2/5
+GNN Train Loss: 0.4835
+RMSE: 1.5992, MAE: 1.2936, R2: 0.5211
+
+FOLD 3/5
+GNN Train Loss: 0.4892
+RMSE: 1.3215, MAE: 1.0112, R2: 0.5743
+
+FOLD 4/5
+GNN Train Loss: 0.4818
+RMSE: 1.5106, MAE: 1.1371, R2: 0.4712
+
+FOLD 5/5
+GNN Train Loss: 0.4774
+RMSE: 1.4686, MAE: 1.1736, R2: 0.4525
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4766  [1.3904, 1.5486]
+MAE: 1.1535  [1.0688, 1.2310]
+R2: 0.4865  [0.4412, 0.5330]
+
+★ Using fold 3 model for test inference
+RMSE: 1.5437, MAE: 1.1616, R2: 0.4959
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.5436616910935124, 'mae': 1.1616016626358032, 'r2': 0.4958767890930176}
+Test RMSE: 1.5419  (95 % CI: 1.3725–1.7113)
+
+Test MAE : 1.1597  (95 % CI: 1.0338–1.2990)
+
+Test R²  : 0.4942  (95 % CI: 0.3928–0.5798)
+
diff --git a/logs/freesolv-bench/gat/gat_ecfp_freesolv_20250729_145709.txt b/logs/freesolv-bench/gat/gat_ecfp_freesolv_20250729_145709.txt
new file mode 100644
index 0000000000000000000000000000000000000000..1c444c1708c5030ef882907226a49ce67f6a323c
--- /dev/null
+++ b/logs/freesolv-bench/gat/gat_ecfp_freesolv_20250729_145709.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.0032
+RMSE: 2.5012, MAE: 1.7291, R2: 0.5067
+
+FOLD 2/5
+GNN Train Loss: 0.0025
+RMSE: 2.1889, MAE: 1.3120, R2: 0.7080
+
+FOLD 3/5
+GNN Train Loss: 0.0025
+RMSE: 2.0495, MAE: 1.3345, R2: 0.7276
+
+FOLD 4/5
+GNN Train Loss: 0.0017
+RMSE: 1.7232, MAE: 1.2818, R2: 0.7437
+
+FOLD 5/5
+GNN Train Loss: 0.0025
+RMSE: 2.0090, MAE: 1.3014, R2: 0.7217
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.0970  [1.9023, 2.3403]
+MAE: 1.3945  [1.2963, 1.5646]
+R2: 0.6825  [0.5927, 0.7349]
+
+★ Using fold 4 model for test inference
+RMSE: 2.5791, MAE: 1.7366, R2: 0.5983
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.579116538140448, 'mae': 1.7365798950195312, 'r2': 0.5983405113220215}
+Test RMSE: 2.5469  (95 % CI: 2.0199–3.2175)
+
+Test MAE : 1.7310  (95 % CI: 1.4362–2.0835)
+
+Test R²  : 0.5951  (95 % CI: 0.4630–0.7188)
+
diff --git a/logs/freesolv-bench/gat/gat_selfies_freesolv_20250729_145939.txt b/logs/freesolv-bench/gat/gat_selfies_freesolv_20250729_145939.txt
new file mode 100644
index 0000000000000000000000000000000000000000..bd1e9368d999521e8d17a2b762672abb56abab7e
--- /dev/null
+++ b/logs/freesolv-bench/gat/gat_selfies_freesolv_20250729_145939.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.7667
+RMSE: 3.3944, MAE: 2.5839, R2: 0.0915
+
+FOLD 2/5
+GNN Train Loss: 0.8129
+RMSE: 3.7210, MAE: 2.4873, R2: 0.1562
+
+FOLD 3/5
+GNN Train Loss: 0.8399
+RMSE: 3.6435, MAE: 2.5785, R2: 0.1391
+
+FOLD 4/5
+GNN Train Loss: 0.8376
+RMSE: 3.2357, MAE: 2.4622, R2: 0.0964
+
+FOLD 5/5
+GNN Train Loss: 0.9170
+RMSE: 3.3063, MAE: 2.4931, R2: 0.2462
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.4598  [3.2957, 3.6381]
+MAE: 2.5205  [2.4784, 2.5635]
+R2: 0.1471  [0.1030, 0.2034]
+
+★ Using fold 4 model for test inference
+RMSE: 3.7898, MAE: 2.8510, R2: 0.1328
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.789755091340831, 'mae': 2.850984573364258, 'r2': 0.13276177644729614}
+Test RMSE: 3.7543  (95 % CI: 3.1051–4.5488)
+
+Test MAE : 2.8503  (95 % CI: 2.4634–3.2559)
+
+Test R²  : 0.1193  (95 % CI: -0.0645–0.2465)
+
diff --git a/logs/freesolv-bench/gat/gat_smiles_freesolv_20250729_145910.txt b/logs/freesolv-bench/gat/gat_smiles_freesolv_20250729_145910.txt
new file mode 100644
index 0000000000000000000000000000000000000000..552f9e0dc035eed6163c13251dc396055f4a61e8
--- /dev/null
+++ b/logs/freesolv-bench/gat/gat_smiles_freesolv_20250729_145910.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8179
+RMSE: 3.3786, MAE: 2.5776, R2: 0.1000
+
+FOLD 2/5
+GNN Train Loss: 0.8385
+RMSE: 3.8134, MAE: 2.5189, R2: 0.1138
+
+FOLD 3/5
+GNN Train Loss: 0.7912
+RMSE: 3.4725, MAE: 2.4274, R2: 0.2180
+
+FOLD 4/5
+GNN Train Loss: 0.7695
+RMSE: 3.1172, MAE: 2.3403, R2: 0.1614
+
+FOLD 5/5
+GNN Train Loss: 0.8353
+RMSE: 3.3668, MAE: 2.5870, R2: 0.2184
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.4271  [3.2382, 3.6348]
+MAE: 2.4883  [2.4051, 2.5696]
+R2: 0.1615  [0.1150, 0.2068]
+
+★ Using fold 4 model for test inference
+RMSE: 3.6029, MAE: 2.6115, R2: 0.2162
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.6028548629881447, 'mae': 2.6115078926086426, 'r2': 0.2161921262741089}
+Test RMSE: 3.5968  (95 % CI: 2.8876–4.3576)
+
+Test MAE : 2.6242  (95 % CI: 2.2097–3.0936)
+
+Test R²  : 0.2033  (95 % CI: 0.0492–0.3298)
+
diff --git a/logs/freesolv-bench/gcn/gcn_ecfp_freesolv_20250729_145959.txt b/logs/freesolv-bench/gcn/gcn_ecfp_freesolv_20250729_145959.txt
new file mode 100644
index 0000000000000000000000000000000000000000..68a47d12525dbbdc4965e8cd84274ef80c4c25d4
--- /dev/null
+++ b/logs/freesolv-bench/gcn/gcn_ecfp_freesolv_20250729_145959.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.0120
+RMSE: 2.5209, MAE: 1.7016, R2: 0.4990
+
+FOLD 2/5
+GNN Train Loss: 0.0103
+RMSE: 2.3136, MAE: 1.2769, R2: 0.6738
+
+FOLD 3/5
+GNN Train Loss: 0.0163
+RMSE: 1.9982, MAE: 1.2653, R2: 0.7411
+
+FOLD 4/5
+GNN Train Loss: 0.0147
+RMSE: 1.6721, MAE: 1.2505, R2: 0.7587
+
+FOLD 5/5
+GNN Train Loss: 0.0135
+RMSE: 1.9441, MAE: 1.2546, R2: 0.7394
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.0833  [1.8461, 2.3334]
+MAE: 1.3466  [1.2559, 1.5249]
+R2: 0.6827  [0.5951, 0.7478]
+
+★ Using fold 4 model for test inference
+RMSE: 2.5033, MAE: 1.6673, R2: 0.6216
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.5033262060024155, 'mae': 1.6673259735107422, 'r2': 0.6216001510620117}
+Test RMSE: 2.5038  (95 % CI: 1.9165–3.2066)
+
+Test MAE : 1.6743  (95 % CI: 1.3694–2.0345)
+
+Test R²  : 0.6170  (95 % CI: 0.4896–0.7392)
+
diff --git a/logs/freesolv-bench/gcn/gcn_selfies_freesolv_20250729_145753.txt b/logs/freesolv-bench/gcn/gcn_selfies_freesolv_20250729_145753.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f542032367be50eced74fbbc89bf23b34e6f8ee2
--- /dev/null
+++ b/logs/freesolv-bench/gcn/gcn_selfies_freesolv_20250729_145753.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8784
+RMSE: 3.4350, MAE: 2.6553, R2: 0.0697
+
+FOLD 2/5
+GNN Train Loss: 0.8729
+RMSE: 3.8787, MAE: 2.6063, R2: 0.0831
+
+FOLD 3/5
+GNN Train Loss: 0.8664
+RMSE: 3.7232, MAE: 2.5616, R2: 0.1011
+
+FOLD 4/5
+GNN Train Loss: 0.8758
+RMSE: 3.2411, MAE: 2.4326, R2: 0.0934
+
+FOLD 5/5
+GNN Train Loss: 0.8929
+RMSE: 3.5052, MAE: 2.7558, R2: 0.1528
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.5533  [3.3763, 3.7418]
+MAE: 2.6009  [2.5029, 2.6955]
+R2: 0.1007  [0.0798, 0.1290]
+
+★ Using fold 4 model for test inference
+RMSE: 3.8312, MAE: 2.7679, R2: 0.1137
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.8312131298089525, 'mae': 2.767855405807495, 'r2': 0.11368370056152344}
+Test RMSE: 3.8168  (95 % CI: 3.0612–4.6924)
+
+Test MAE : 2.7834  (95 % CI: 2.3575–3.2673)
+
+Test R²  : 0.1054  (95 % CI: -0.0085–0.1973)
+
diff --git a/logs/freesolv-bench/gcn/gcn_smiles_freesolv_20250729_145637.txt b/logs/freesolv-bench/gcn/gcn_smiles_freesolv_20250729_145637.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c18438d6e10000fb4bbe2c35ad6f85ee5e6924bf
--- /dev/null
+++ b/logs/freesolv-bench/gcn/gcn_smiles_freesolv_20250729_145637.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8754
+RMSE: 3.3961, MAE: 2.6382, R2: 0.0906
+
+FOLD 2/5
+GNN Train Loss: 0.8774
+RMSE: 3.8759, MAE: 2.6121, R2: 0.0845
+
+FOLD 3/5
+GNN Train Loss: 0.8707
+RMSE: 3.7354, MAE: 2.5668, R2: 0.0952
+
+FOLD 4/5
+GNN Train Loss: 0.8800
+RMSE: 3.2584, MAE: 2.4776, R2: 0.0837
+
+FOLD 5/5
+GNN Train Loss: 0.8952
+RMSE: 3.5678, MAE: 2.8178, R2: 0.1223
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.5607  [3.3754, 3.7581]
+MAE: 2.6249  [2.5366, 2.7265]
+R2: 0.0952  [0.0855, 0.1093]
+
+★ Using fold 4 model for test inference
+RMSE: 3.8673, MAE: 2.8618, R2: 0.0969
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.8673295428459094, 'mae': 2.86177659034729, 'r2': 0.09689462184906006}
+Test RMSE: 3.8458  (95 % CI: 3.0620–4.7722)
+
+Test MAE : 2.8537  (95 % CI: 2.4158–3.3218)
+
+Test R²  : 0.0850  (95 % CI: -0.0425–0.1978)
+
diff --git a/logs/freesolv-bench/gin/gin_ecfp_freesolv_20250729_150234.txt b/logs/freesolv-bench/gin/gin_ecfp_freesolv_20250729_150234.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d2c0654c3e5acc93a1ef10ded8082305fae6ed17
--- /dev/null
+++ b/logs/freesolv-bench/gin/gin_ecfp_freesolv_20250729_150234.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.0027
+RMSE: 1.9627, MAE: 1.4046, R2: 0.6963
+
+FOLD 2/5
+GNN Train Loss: 0.0052
+RMSE: 1.7123, MAE: 1.0102, R2: 0.8213
+
+FOLD 3/5
+GNN Train Loss: 0.0100
+RMSE: 1.7900, MAE: 1.1467, R2: 0.7922
+
+FOLD 4/5
+GNN Train Loss: 0.0039
+RMSE: 1.6437, MAE: 1.2223, R2: 0.7668
+
+FOLD 5/5
+GNN Train Loss: 0.0050
+RMSE: 1.7879, MAE: 1.2211, R2: 0.7796
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.7808  [1.6986, 1.8785]
+MAE: 1.1995  [1.0921, 1.3163]
+R2: 0.7719  [0.7321, 0.8046]
+
+★ Using fold 4 model for test inference
+RMSE: 2.3560, MAE: 1.5695, R2: 0.6648
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.3560457297908033, 'mae': 1.5694881677627563, 'r2': 0.6648157835006714}
+Test RMSE: 2.3410  (95 % CI: 1.8118–2.9798)
+
+Test MAE : 1.5615  (95 % CI: 1.2744–1.8932)
+
+Test R²  : 0.6625  (95 % CI: 0.5395–0.7721)
+
diff --git a/logs/freesolv-bench/gin/gin_selfies_freesolv_20250729_145809.txt b/logs/freesolv-bench/gin/gin_selfies_freesolv_20250729_145809.txt
new file mode 100644
index 0000000000000000000000000000000000000000..023039a335db80cf7d4e9fa43885b5b28929070a
--- /dev/null
+++ b/logs/freesolv-bench/gin/gin_selfies_freesolv_20250729_145809.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8838
+RMSE: 3.3086, MAE: 2.5899, R2: 0.1369
+
+FOLD 2/5
+GNN Train Loss: 0.8686
+RMSE: 3.8456, MAE: 2.5741, R2: 0.0987
+
+FOLD 3/5
+GNN Train Loss: 0.8574
+RMSE: 3.6883, MAE: 2.5495, R2: 0.1179
+
+FOLD 4/5
+GNN Train Loss: 0.8654
+RMSE: 3.2185, MAE: 2.3957, R2: 0.1060
+
+FOLD 5/5
+GNN Train Loss: 0.8751
+RMSE: 3.5316, MAE: 2.7929, R2: 0.1400
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.5198  [3.3172, 3.7200]
+MAE: 2.5815  [2.4671, 2.7004]
+R2: 0.1200  [0.1055, 0.1343]
+
+★ Using fold 4 model for test inference
+RMSE: 3.7895, MAE: 2.7287, R2: 0.1329
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.7894967685660017, 'mae': 2.7287309169769287, 'r2': 0.1328800916671753}
+Test RMSE: 3.7603  (95 % CI: 2.9765–4.6589)
+
+Test MAE : 2.7327  (95 % CI: 2.3129–3.2050)
+
+Test R²  : 0.1265  (95 % CI: 0.0058–0.2313)
+
diff --git a/logs/freesolv-bench/gin/gin_smiles_freesolv_20250729_145655.txt b/logs/freesolv-bench/gin/gin_smiles_freesolv_20250729_145655.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ca76a96d7e2017f8eba38f6119c706e3e2cd6cea
--- /dev/null
+++ b/logs/freesolv-bench/gin/gin_smiles_freesolv_20250729_145655.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8659
+RMSE: 3.4377, MAE: 2.7013, R2: 0.0682
+
+FOLD 2/5
+GNN Train Loss: 0.8895
+RMSE: 3.8813, MAE: 2.6282, R2: 0.0819
+
+FOLD 3/5
+GNN Train Loss: 0.8878
+RMSE: 3.7151, MAE: 2.5864, R2: 0.1050
+
+FOLD 4/5
+GNN Train Loss: 0.8683
+RMSE: 3.2512, MAE: 2.4255, R2: 0.0877
+
+FOLD 5/5
+GNN Train Loss: 0.8904
+RMSE: 3.5669, MAE: 2.7989, R2: 0.1227
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.5770  [3.3813, 3.7593]
+MAE: 2.6282  [2.5066, 2.7257]
+R2: 0.0932  [0.0783, 0.1087]
+
+★ Using fold 4 model for test inference
+RMSE: 3.7932, MAE: 2.7270, R2: 0.1312
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.7932367672107077, 'mae': 2.7269906997680664, 'r2': 0.13116759061813354}
+Test RMSE: 3.7822  (95 % CI: 2.9994–4.6367)
+
+Test MAE : 2.7178  (95 % CI: 2.2620–3.1859)
+
+Test R²  : 0.1216  (95 % CI: -0.0223–0.2268)
+
diff --git a/logs/freesolv-bench/gp+tanimoto/gp_ecfp_freesolv_20250728_142421.txt b/logs/freesolv-bench/gp+tanimoto/gp_ecfp_freesolv_20250728_142421.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6f6d92c15c092807880e26dfbf865d9d6eae9876
--- /dev/null
+++ b/logs/freesolv-bench/gp+tanimoto/gp_ecfp_freesolv_20250728_142421.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on freesolv
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.8454, MAE: 1.3096, R2: 0.7315
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.8259, MAE: 0.8868, R2: 0.7968
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.8723, MAE: 1.1146, R2: 0.7727
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5124, MAE: 1.1106, R2: 0.8026
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.7059, MAE: 1.1616, R2: 0.7993
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.7529  [1.6231, 1.8484]
+MAE: 1.1168  [0.9779, 1.2308]
+R2: 0.7804  [0.7576, 0.8001]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 2.1096, MAE: 1.3340, R2: 0.7313
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.1095500600522454, 'mae': 1.3340439758099554, 'r2': 0.731282640910214}
+Test RMSE: 2.0696  (95 % CI: 1.4945–2.8408)
+
+Test MAE : 1.3354  (95 % CI: 1.0815–1.6512)
+
+Test R²  : 0.7344  (95 % CI: 0.6273–0.8392)
+
diff --git a/logs/freesolv-bench/gp+tanimoto/gp_selfies_freesolv_20250728_142404.txt b/logs/freesolv-bench/gp+tanimoto/gp_selfies_freesolv_20250728_142404.txt
new file mode 100644
index 0000000000000000000000000000000000000000..156c6a1e4db7ce37eb7d3bc227e190601ccb392a
--- /dev/null
+++ b/logs/freesolv-bench/gp+tanimoto/gp_selfies_freesolv_20250728_142404.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on freesolv
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 3.6069, MAE: 2.7750, R2: -0.0258
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 4.0669, MAE: 2.7979, R2: -0.0080
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 3.9273, MAE: 2.7863, R2: -0.0002
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 3.4218, MAE: 2.5423, R2: -0.0105
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 3.8557, MAE: 3.0618, R2: -0.0251
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.7788  [3.5826, 3.9688]
+MAE: 2.7894  [2.6422, 2.9516]
+R2: -0.0139  [-0.0224, -0.0049]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 4.1211, MAE: 3.0954, R2: -0.0255
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 4.121051340849616, 'mae': 3.095356932795325, 'r2': -0.02549158593200107}
+Test RMSE: 4.1141  (95 % CI: 3.3755–4.9763)
+
+Test MAE : 3.0900  (95 % CI: 2.6772–3.5569)
+
+Test R²  : -0.0384  (95 % CI: -0.1529–-0.0002)
+
diff --git a/logs/freesolv-bench/gp+tanimoto/gp_smiles_freesolv_20250728_142331.txt b/logs/freesolv-bench/gp+tanimoto/gp_smiles_freesolv_20250728_142331.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3e9f5e9a41e2eb119a40e58704068692b0101b9c
--- /dev/null
+++ b/logs/freesolv-bench/gp+tanimoto/gp_smiles_freesolv_20250728_142331.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on freesolv
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.8454, MAE: 1.3096, R2: 0.7315
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.8259, MAE: 0.8868, R2: 0.7968
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.8723, MAE: 1.1146, R2: 0.7727
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.5124, MAE: 1.1106, R2: 0.8026
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.7059, MAE: 1.1616, R2: 0.7993
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.7556  [1.6231, 1.8523]
+MAE: 1.1178  [0.9873, 1.2308]
+R2: 0.7811  [0.7581, 0.8001]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 2.1096, MAE: 1.3340, R2: 0.7313
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.1095500600522454, 'mae': 1.3340439758099554, 'r2': 0.731282640910214}
+Test RMSE: 2.0787  (95 % CI: 1.4546–2.8710)
+
+Test MAE : 1.3375  (95 % CI: 1.0839–1.6501)
+
+Test R²  : 0.7338  (95 % CI: 0.6266–0.8388)
+
diff --git a/logs/freesolv-bench/sage/sage_ecfp_freesolv_20250729_150029.txt b/logs/freesolv-bench/sage/sage_ecfp_freesolv_20250729_150029.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c354a39168e515eec797ceaed341b130d76a48d9
--- /dev/null
+++ b/logs/freesolv-bench/sage/sage_ecfp_freesolv_20250729_150029.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.0044
+RMSE: 2.1845, MAE: 1.5875, R2: 0.6237
+
+FOLD 2/5
+GNN Train Loss: 0.0059
+RMSE: 1.8647, MAE: 1.1633, R2: 0.7881
+
+FOLD 3/5
+GNN Train Loss: 0.0060
+RMSE: 2.0170, MAE: 1.3163, R2: 0.7362
+
+FOLD 4/5
+GNN Train Loss: 0.0036
+RMSE: 1.6653, MAE: 1.2153, R2: 0.7606
+
+FOLD 5/5
+GNN Train Loss: 0.0050
+RMSE: 1.9074, MAE: 1.2864, R2: 0.7491
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.9318  [1.7841, 2.0840]
+MAE: 1.3189  [1.2043, 1.4671]
+R2: 0.7308  [0.6739, 0.7716]
+
+★ Using fold 4 model for test inference
+RMSE: 2.5718, MAE: 1.7177, R2: 0.6006
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.5717555114503106, 'mae': 1.717659831047058, 'r2': 0.600629985332489}
+Test RMSE: 2.5430  (95 % CI: 2.0052–3.2978)
+
+Test MAE : 1.7124  (95 % CI: 1.4085–2.0726)
+
+Test R²  : 0.5959  (95 % CI: 0.4749–0.7242)
+
diff --git a/logs/freesolv-bench/sage/sage_selfies_freesolv_20250729_145839.txt b/logs/freesolv-bench/sage/sage_selfies_freesolv_20250729_145839.txt
new file mode 100644
index 0000000000000000000000000000000000000000..371490c3839323a7a07ee4b69e16b605fa6c6dad
--- /dev/null
+++ b/logs/freesolv-bench/sage/sage_selfies_freesolv_20250729_145839.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8020
+RMSE: 3.4031, MAE: 2.6529, R2: 0.0869
+
+FOLD 2/5
+GNN Train Loss: 0.8593
+RMSE: 3.8372, MAE: 2.5796, R2: 0.1027
+
+FOLD 3/5
+GNN Train Loss: 0.8465
+RMSE: 3.6723, MAE: 2.5190, R2: 0.1255
+
+FOLD 4/5
+GNN Train Loss: 0.8613
+RMSE: 3.2817, MAE: 2.4461, R2: 0.0706
+
+FOLD 5/5
+GNN Train Loss: 0.8600
+RMSE: 3.4353, MAE: 2.6249, R2: 0.1862
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.5216  [3.3596, 3.6909]
+MAE: 2.5644  [2.4964, 2.6271]
+R2: 0.1132  [0.0835, 0.1510]
+
+★ Using fold 4 model for test inference
+RMSE: 3.8581, MAE: 2.7362, R2: 0.1012
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.8581167787840935, 'mae': 2.736206531524658, 'r2': 0.10119223594665527}
+Test RMSE: 3.8307  (95 % CI: 3.0286–4.7111)
+
+Test MAE : 2.7317  (95 % CI: 2.2806–3.2118)
+
+Test R²  : 0.0901  (95 % CI: -0.0492–0.2142)
+
diff --git a/logs/freesolv-bench/sage/sage_smiles_freesolv_20250729_145730.txt b/logs/freesolv-bench/sage/sage_smiles_freesolv_20250729_145730.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6ab3cbb3a6e974389e564b21ef7e31454c8cadac
--- /dev/null
+++ b/logs/freesolv-bench/sage/sage_smiles_freesolv_20250729_145730.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.8019
+RMSE: 3.5338, MAE: 2.7398, R2: 0.0154
+
+FOLD 2/5
+GNN Train Loss: 0.8207
+RMSE: 3.8484, MAE: 2.5789, R2: 0.0974
+
+FOLD 3/5
+GNN Train Loss: 0.8065
+RMSE: 3.5378, MAE: 2.5209, R2: 0.1884
+
+FOLD 4/5
+GNN Train Loss: 0.8482
+RMSE: 3.2052, MAE: 2.3895, R2: 0.1133
+
+FOLD 5/5
+GNN Train Loss: 0.8157
+RMSE: 3.4170, MAE: 2.6447, R2: 0.1949
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.5101  [3.3375, 3.7000]
+MAE: 2.5765  [2.4668, 2.6827]
+R2: 0.1228  [0.0646, 0.1760]
+
+★ Using fold 4 model for test inference
+RMSE: 3.7707, MAE: 2.6762, R2: 0.1415
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.770711921437411, 'mae': 2.676204204559326, 'r2': 0.1414555311203003}
+Test RMSE: 3.7483  (95 % CI: 2.9797–4.7022)
+
+Test MAE : 2.6734  (95 % CI: 2.2214–3.1567)
+
+Test R²  : 0.1340  (95 % CI: 0.0224–0.2356)
+
diff --git a/logs/ic50-bench/gat/gat_ecfp_ic50_20250729_211621.txt b/logs/ic50-bench/gat/gat_ecfp_ic50_20250729_211621.txt
new file mode 100644
index 0000000000000000000000000000000000000000..505300c1325e3ee1f6b1177fe0cd5412440e1d75
--- /dev/null
+++ b/logs/ic50-bench/gat/gat_ecfp_ic50_20250729_211621.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.0587
+RMSE: 1.0308, MAE: 0.8219, R2: -0.9983
+
+FOLD 2/5
+GNN Train Loss: 0.0441
+RMSE: 1.1066, MAE: 0.8453, R2: -0.9856
+
+FOLD 3/5
+GNN Train Loss: 0.0552
+RMSE: 1.0249, MAE: 0.7841, R2: -0.6766
+
+FOLD 4/5
+GNN Train Loss: 0.0467
+RMSE: 1.1199, MAE: 0.8428, R2: -0.7829
+
+FOLD 5/5
+GNN Train Loss: 0.0503
+RMSE: 1.0607, MAE: 0.8244, R2: -0.4716
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.0679  [1.0344, 1.1027]
+MAE: 0.8229  [0.8039, 0.8401]
+R2: -0.7903  [-0.9501, -0.6179]
+
+★ Using fold 3 model for test inference
+RMSE: 1.1019, MAE: 0.8421, R2: -0.9775
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.101900900949078, 'mae': 0.8421272039413452, 'r2': -0.9775114059448242}
+Test RMSE: 1.1000  (95 % CI: 1.0056–1.1871)
+
+Test MAE : 0.8420  (95 % CI: 0.7753–0.9124)
+
+Test R²  : -1.0037  (95 % CI: -1.3472–-0.6552)
+
diff --git a/logs/ic50-bench/gat/gat_selfies_ic50_20250729_211531.txt b/logs/ic50-bench/gat/gat_selfies_ic50_20250729_211531.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2cc04e1b32cca70defbdc7fcee3cc2aed9dca5c7
--- /dev/null
+++ b/logs/ic50-bench/gat/gat_selfies_ic50_20250729_211531.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9579
+RMSE: 0.7075, MAE: 0.5892, R2: 0.0585
+
+FOLD 2/5
+GNN Train Loss: 0.9476
+RMSE: 0.7914, MAE: 0.6364, R2: -0.0155
+
+FOLD 3/5
+GNN Train Loss: 0.9393
+RMSE: 0.7855, MAE: 0.6163, R2: 0.0152
+
+FOLD 4/5
+GNN Train Loss: 0.9609
+RMSE: 0.8127, MAE: 0.6171, R2: 0.0611
+
+FOLD 5/5
+GNN Train Loss: 0.9462
+RMSE: 0.8565, MAE: 0.6299, R2: 0.0405
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7901  [0.7453, 0.8293]
+MAE: 0.6173  [0.6027, 0.6310]
+R2: 0.0317  [0.0059, 0.0559]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7470, MAE: 0.6023, R2: 0.0912
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.746999859448564, 'mae': 0.6023342609405518, 'r2': 0.09118610620498657}
+Test RMSE: 0.7474  (95 % CI: 0.6867–0.8105)
+
+Test MAE : 0.6026  (95 % CI: 0.5630–0.6453)
+
+Test R²  : 0.0872  (95 % CI: 0.0403–0.1334)
+
diff --git a/logs/ic50-bench/gat/gat_smiles_ic50_20250729_211435.txt b/logs/ic50-bench/gat/gat_smiles_ic50_20250729_211435.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4ba5c7f16c9fc267290a26b887d231d687fac329
--- /dev/null
+++ b/logs/ic50-bench/gat/gat_smiles_ic50_20250729_211435.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9521
+RMSE: 0.7231, MAE: 0.6038, R2: 0.0165
+
+FOLD 2/5
+GNN Train Loss: 0.9390
+RMSE: 0.7831, MAE: 0.5890, R2: 0.0057
+
+FOLD 3/5
+GNN Train Loss: 0.9375
+RMSE: 0.7850, MAE: 0.6060, R2: 0.0164
+
+FOLD 4/5
+GNN Train Loss: 0.9733
+RMSE: 0.8061, MAE: 0.6225, R2: 0.0763
+
+FOLD 5/5
+GNN Train Loss: 0.9548
+RMSE: 0.8522, MAE: 0.6323, R2: 0.0500
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7897  [0.7562, 0.8249]
+MAE: 0.6109  [0.5983, 0.6247]
+R2: 0.0330  [0.0121, 0.0569]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7584, MAE: 0.6182, R2: 0.0631
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7584492083110622, 'mae': 0.6182253956794739, 'r2': 0.06311357021331787}
+Test RMSE: 0.7569  (95 % CI: 0.6983–0.8222)
+
+Test MAE : 0.6190  (95 % CI: 0.5754–0.6647)
+
+Test R²  : 0.0584  (95 % CI: -0.0024–0.1092)
+
diff --git a/logs/ic50-bench/gcn/gcn_ecfp_ic50_20250729_211052.txt b/logs/ic50-bench/gcn/gcn_ecfp_ic50_20250729_211052.txt
new file mode 100644
index 0000000000000000000000000000000000000000..00ece5e9a090735ab12d7842ca2df347d80ae1b8
--- /dev/null
+++ b/logs/ic50-bench/gcn/gcn_ecfp_ic50_20250729_211052.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.0800
+RMSE: 0.9218, MAE: 0.7355, R2: -0.5980
+
+FOLD 2/5
+GNN Train Loss: 0.0714
+RMSE: 1.0056, MAE: 0.7682, R2: -0.6397
+
+FOLD 3/5
+GNN Train Loss: 0.0893
+RMSE: 0.9281, MAE: 0.7121, R2: -0.3749
+
+FOLD 4/5
+GNN Train Loss: 0.0696
+RMSE: 1.0180, MAE: 0.7730, R2: -0.4732
+
+FOLD 5/5
+GNN Train Loss: 0.0613
+RMSE: 0.9692, MAE: 0.7437, R2: -0.2287
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.9690  [0.9351, 1.0033]
+MAE: 0.7462  [0.7278, 0.7643]
+R2: -0.4629  [-0.5815, -0.3318]
+
+★ Using fold 1 model for test inference
+RMSE: 1.0097, MAE: 0.7723, R2: -0.6605
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.009732037396995, 'mae': 0.7722691893577576, 'r2': -0.6605280637741089}
+Test RMSE: 1.0079  (95 % CI: 0.9229–1.0953)
+
+Test MAE : 0.7721  (95 % CI: 0.7131–0.8361)
+
+Test R²  : -0.6738  (95 % CI: -1.0152–-0.4012)
+
diff --git a/logs/ic50-bench/gcn/gcn_selfies_ic50_20250729_210933.txt b/logs/ic50-bench/gcn/gcn_selfies_ic50_20250729_210933.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fe6cdfaa0940797ac9480b0968ba4413fcce6842
--- /dev/null
+++ b/logs/ic50-bench/gcn/gcn_selfies_ic50_20250729_210933.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9608
+RMSE: 0.7043, MAE: 0.5787, R2: 0.0672
+
+FOLD 2/5
+GNN Train Loss: 0.9500
+RMSE: 0.7905, MAE: 0.6343, R2: -0.0134
+
+FOLD 3/5
+GNN Train Loss: 0.9429
+RMSE: 0.7808, MAE: 0.6116, R2: 0.0270
+
+FOLD 4/5
+GNN Train Loss: 0.9591
+RMSE: 0.8115, MAE: 0.6210, R2: 0.0639
+
+FOLD 5/5
+GNN Train Loss: 0.9485
+RMSE: 0.8684, MAE: 0.6329, R2: 0.0136
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7909  [0.7410, 0.8353]
+MAE: 0.6158  [0.5961, 0.6311]
+R2: 0.0317  [0.0028, 0.0578]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7497, MAE: 0.5826, R2: 0.0846
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7497137636113717, 'mae': 0.5825851559638977, 'r2': 0.08457046747207642}
+Test RMSE: 0.7475  (95 % CI: 0.6710–0.8238)
+
+Test MAE : 0.5828  (95 % CI: 0.5379–0.6297)
+
+Test R²  : 0.0823  (95 % CI: 0.0324–0.1312)
+
diff --git a/logs/ic50-bench/gcn/gcn_smiles_ic50_20250729_210837.txt b/logs/ic50-bench/gcn/gcn_smiles_ic50_20250729_210837.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a04fc8e230e1dd9e072affda7501164b7b8eb2a3
--- /dev/null
+++ b/logs/ic50-bench/gcn/gcn_smiles_ic50_20250729_210837.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9722
+RMSE: 0.7035, MAE: 0.5809, R2: 0.0694
+
+FOLD 2/5
+GNN Train Loss: 0.9519
+RMSE: 0.7803, MAE: 0.6139, R2: 0.0126
+
+FOLD 3/5
+GNN Train Loss: 0.9645
+RMSE: 0.7892, MAE: 0.6010, R2: 0.0060
+
+FOLD 4/5
+GNN Train Loss: 0.9766
+RMSE: 0.8140, MAE: 0.6242, R2: 0.0580
+
+FOLD 5/5
+GNN Train Loss: 0.9479
+RMSE: 0.8542, MAE: 0.6344, R2: 0.0455
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7883  [0.7427, 0.8265]
+MAE: 0.6109  [0.5941, 0.6262]
+R2: 0.0382  [0.0165, 0.0600]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7463, MAE: 0.5866, R2: 0.0929
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7462877750260829, 'mae': 0.5866196155548096, 'r2': 0.09291791915893555}
+Test RMSE: 0.7451  (95 % CI: 0.6744–0.8239)
+
+Test MAE : 0.5863  (95 % CI: 0.5418–0.6358)
+
+Test R²  : 0.0908  (95 % CI: 0.0492–0.1337)
+
diff --git a/logs/ic50-bench/gin/gin_ecfp_ic50_20250729_211251.txt b/logs/ic50-bench/gin/gin_ecfp_ic50_20250729_211251.txt
new file mode 100644
index 0000000000000000000000000000000000000000..1f876af2a2d8f9c9d7a9a8b542777cc518810f58
--- /dev/null
+++ b/logs/ic50-bench/gin/gin_ecfp_ic50_20250729_211251.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.0207
+RMSE: 0.8474, MAE: 0.6717, R2: -0.3506
+
+FOLD 2/5
+GNN Train Loss: 0.0176
+RMSE: 0.9393, MAE: 0.7124, R2: -0.4306
+
+FOLD 3/5
+GNN Train Loss: 0.0187
+RMSE: 0.8540, MAE: 0.6558, R2: -0.1639
+
+FOLD 4/5
+GNN Train Loss: 0.0240
+RMSE: 0.9306, MAE: 0.6883, R2: -0.2310
+
+FOLD 5/5
+GNN Train Loss: 0.0195
+RMSE: 0.9074, MAE: 0.6872, R2: -0.0770
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8961  [0.8620, 0.9312]
+MAE: 0.6828  [0.6655, 0.6992]
+R2: -0.2500  [-0.3599, -0.1426]
+
+★ Using fold 1 model for test inference
+RMSE: 0.9368, MAE: 0.7072, R2: -0.4293
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.9368081082823856, 'mae': 0.7072325348854065, 'r2': -0.4293389320373535}
+Test RMSE: 0.9375  (95 % CI: 0.8596–1.0233)
+
+Test MAE : 0.7075  (95 % CI: 0.6435–0.7702)
+
+Test R²  : -0.4352  (95 % CI: -0.6594–-0.2330)
+
diff --git a/logs/ic50-bench/gin/gin_selfies_ic50_20250729_211211.txt b/logs/ic50-bench/gin/gin_selfies_ic50_20250729_211211.txt
new file mode 100644
index 0000000000000000000000000000000000000000..845d33c80165f78bea92331352f22389b1417a94
--- /dev/null
+++ b/logs/ic50-bench/gin/gin_selfies_ic50_20250729_211211.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9588
+RMSE: 0.7039, MAE: 0.5803, R2: 0.0683
+
+FOLD 2/5
+GNN Train Loss: 0.9544
+RMSE: 0.7884, MAE: 0.6322, R2: -0.0080
+
+FOLD 3/5
+GNN Train Loss: 0.9429
+RMSE: 0.8008, MAE: 0.6394, R2: -0.0234
+
+FOLD 4/5
+GNN Train Loss: 0.9597
+RMSE: 0.8141, MAE: 0.6190, R2: 0.0579
+
+FOLD 5/5
+GNN Train Loss: 0.9530
+RMSE: 0.8583, MAE: 0.6357, R2: 0.0364
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7930  [0.7479, 0.8328]
+MAE: 0.6212  [0.5999, 0.6365]
+R2: 0.0270  [-0.0053, 0.0577]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7510, MAE: 0.5883, R2: 0.0815
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.750959180375275, 'mae': 0.588279128074646, 'r2': 0.08152657747268677}
+Test RMSE: 0.7501  (95 % CI: 0.6817–0.8203)
+
+Test MAE : 0.5891  (95 % CI: 0.5440–0.6341)
+
+Test R²  : 0.0790  (95 % CI: 0.0399–0.1154)
+
diff --git a/logs/ic50-bench/gin/gin_smiles_ic50_20250729_211145.txt b/logs/ic50-bench/gin/gin_smiles_ic50_20250729_211145.txt
new file mode 100644
index 0000000000000000000000000000000000000000..24c92fd15363d446bf5a4a32cee29f4677dad174
--- /dev/null
+++ b/logs/ic50-bench/gin/gin_smiles_ic50_20250729_211145.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9580
+RMSE: 0.7041, MAE: 0.5814, R2: 0.0677
+
+FOLD 2/5
+GNN Train Loss: 0.9458
+RMSE: 0.7750, MAE: 0.5970, R2: 0.0261
+
+FOLD 3/5
+GNN Train Loss: 0.9487
+RMSE: 0.7852, MAE: 0.6188, R2: 0.0160
+
+FOLD 4/5
+GNN Train Loss: 0.9698
+RMSE: 0.8125, MAE: 0.6195, R2: 0.0616
+
+FOLD 5/5
+GNN Train Loss: 0.9485
+RMSE: 0.8554, MAE: 0.6449, R2: 0.0429
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7851  [0.7399, 0.8273]
+MAE: 0.6131  [0.5951, 0.6301]
+R2: 0.0425  [0.0263, 0.0603]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7493, MAE: 0.5900, R2: 0.0857
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.749268492955718, 'mae': 0.5899991393089294, 'r2': 0.08565753698348999}
+Test RMSE: 0.7487  (95 % CI: 0.6773–0.8210)
+
+Test MAE : 0.5905  (95 % CI: 0.5485–0.6357)
+
+Test R²  : 0.0822  (95 % CI: 0.0467–0.1159)
+
diff --git a/logs/ic50-bench/gp+tanimoto/gp_ecfp_ic50_20250729_211744.txt b/logs/ic50-bench/gp+tanimoto/gp_ecfp_ic50_20250729_211744.txt
new file mode 100644
index 0000000000000000000000000000000000000000..68e1850834971e5c07eeeeb246fcd8e3b00d5d37
--- /dev/null
+++ b/logs/ic50-bench/gp+tanimoto/gp_ecfp_ic50_20250729_211744.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on ic50
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7014, MAE: 0.5693, R2: 0.0747
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7477, MAE: 0.5876, R2: 0.0935
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7350, MAE: 0.5783, R2: 0.1378
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7867, MAE: 0.5887, R2: 0.1202
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7671, MAE: 0.5831, R2: 0.2303
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7478  [0.7241, 0.7710]
+MAE: 0.5816  [0.5750, 0.5871]
+R2: 0.1311  [0.0913, 0.1807]
+
+★ Using fold 1 model for test inference
+Evaluating GP model...
+RMSE: 0.7658, MAE: 0.5963, R2: 0.0448
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7658389939698179, 'mae': 0.5962968676225696, 'r2': 0.044767875429670534}
+Test RMSE: 0.7660  (95 % CI: 0.6981–0.8395)
+
+Test MAE : 0.5961  (95 % CI: 0.5495–0.6466)
+
+Test R²  : 0.0424  (95 % CI: -0.0505–0.1508)
+
diff --git a/logs/ic50-bench/gp+tanimoto/gp_selfies_ic50_20250729_211546.txt b/logs/ic50-bench/gp+tanimoto/gp_selfies_ic50_20250729_211546.txt
new file mode 100644
index 0000000000000000000000000000000000000000..76aaaaf33a4567e1f9d3aaf67fb0a311e3240f19
--- /dev/null
+++ b/logs/ic50-bench/gp+tanimoto/gp_selfies_ic50_20250729_211546.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on ic50
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7294, MAE: 0.5937, R2: -0.0006
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7905, MAE: 0.6174, R2: -0.0133
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7916, MAE: 0.6192, R2: -0.0000
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.8422, MAE: 0.6374, R2: -0.0084
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.8750, MAE: 0.6490, R2: -0.0014
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8073  [0.7644, 0.8515]
+MAE: 0.6232  [0.6072, 0.6384]
+R2: -0.0047  [-0.0098, -0.0006]
+
+★ Using fold 1 model for test inference
+Evaluating GP model...
+RMSE: 0.7842, MAE: 0.6138, R2: -0.0017
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7842372298268165, 'mae': 0.6137832109271052, 'r2': -0.0016797167612061514}
+Test RMSE: 0.7833  (95 % CI: 0.7049–0.8586)
+
+Test MAE : 0.6129  (95 % CI: 0.5667–0.6618)
+
+Test R²  : -0.0044  (95 % CI: -0.0208–-0.0000)
+
diff --git a/logs/ic50-bench/gp+tanimoto/gp_smiles_ic50_20250729_211437.txt b/logs/ic50-bench/gp+tanimoto/gp_smiles_ic50_20250729_211437.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c3085676d867258a10032e96e3cec274c3ade26f
--- /dev/null
+++ b/logs/ic50-bench/gp+tanimoto/gp_smiles_ic50_20250729_211437.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on ic50
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7014, MAE: 0.5693, R2: 0.0747
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7477, MAE: 0.5876, R2: 0.0935
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7350, MAE: 0.5783, R2: 0.1378
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7867, MAE: 0.5887, R2: 0.1202
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7671, MAE: 0.5831, R2: 0.2303
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7468  [0.7199, 0.7724]
+MAE: 0.5816  [0.5747, 0.5871]
+R2: 0.1317  [0.0913, 0.1809]
+
+★ Using fold 1 model for test inference
+Evaluating GP model...
+RMSE: 0.7658, MAE: 0.5963, R2: 0.0448
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7658389939698179, 'mae': 0.5962968676225696, 'r2': 0.044767875429670534}
+Test RMSE: 0.7647  (95 % CI: 0.6985–0.8382)
+
+Test MAE : 0.5965  (95 % CI: 0.5488–0.6447)
+
+Test R²  : 0.0402  (95 % CI: -0.0481–0.1392)
+
diff --git a/logs/ic50-bench/sage/sage_ecfp_ic50_20250729_211701.txt b/logs/ic50-bench/sage/sage_ecfp_ic50_20250729_211701.txt
new file mode 100644
index 0000000000000000000000000000000000000000..31a1b51a40988466095703984141eb0e3bc01a7e
--- /dev/null
+++ b/logs/ic50-bench/sage/sage_ecfp_ic50_20250729_211701.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.0510
+RMSE: 0.9489, MAE: 0.7523, R2: -0.6935
+
+FOLD 2/5
+GNN Train Loss: 0.0427
+RMSE: 1.0528, MAE: 0.7952, R2: -0.7973
+
+FOLD 3/5
+GNN Train Loss: 0.0492
+RMSE: 0.9462, MAE: 0.7342, R2: -0.4290
+
+FOLD 4/5
+GNN Train Loss: 0.0451
+RMSE: 1.0330, MAE: 0.7819, R2: -0.5171
+
+FOLD 5/5
+GNN Train Loss: 0.0329
+RMSE: 0.9770, MAE: 0.7392, R2: -0.2486
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.9913  [0.9535, 1.0315]
+MAE: 0.7613  [0.7408, 0.7830]
+R2: -0.5398  [-0.6997, -0.3913]
+
+★ Using fold 3 model for test inference
+RMSE: 1.0255, MAE: 0.7877, R2: -0.7128
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.02549298456732, 'mae': 0.7876872420310974, 'r2': -0.7127711772918701}
+Test RMSE: 1.0252  (95 % CI: 0.9381–1.1124)
+
+Test MAE : 0.7877  (95 % CI: 0.7225–0.8542)
+
+Test R²  : -0.7225  (95 % CI: -1.0383–-0.4411)
+
diff --git a/logs/ic50-bench/sage/sage_selfies_ic50_20250729_211550.txt b/logs/ic50-bench/sage/sage_selfies_ic50_20250729_211550.txt
new file mode 100644
index 0000000000000000000000000000000000000000..84f0223da1ab7b2c805b3ea52103e2f49c5deb5d
--- /dev/null
+++ b/logs/ic50-bench/sage/sage_selfies_ic50_20250729_211550.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9577
+RMSE: 0.6977, MAE: 0.5781, R2: 0.0844
+
+FOLD 2/5
+GNN Train Loss: 0.9350
+RMSE: 0.7821, MAE: 0.6234, R2: 0.0080
+
+FOLD 3/5
+GNN Train Loss: 0.9495
+RMSE: 0.7856, MAE: 0.6087, R2: 0.0149
+
+FOLD 4/5
+GNN Train Loss: 0.9579
+RMSE: 0.8086, MAE: 0.6277, R2: 0.0704
+
+FOLD 5/5
+GNN Train Loss: 0.9546
+RMSE: 0.8536, MAE: 0.6359, R2: 0.0470
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7851  [0.7375, 0.8257]
+MAE: 0.6149  [0.5942, 0.6309]
+R2: 0.0454  [0.0199, 0.0714]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7417, MAE: 0.5873, R2: 0.1039
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7417450238386533, 'mae': 0.5873402953147888, 'r2': 0.10392731428146362}
+Test RMSE: 0.7415  (95 % CI: 0.6707–0.8179)
+
+Test MAE : 0.5863  (95 % CI: 0.5470–0.6322)
+
+Test R²  : 0.1009  (95 % CI: 0.0581–0.1476)
+
diff --git a/logs/ic50-bench/sage/sage_smiles_ic50_20250729_211439.txt b/logs/ic50-bench/sage/sage_smiles_ic50_20250729_211439.txt
new file mode 100644
index 0000000000000000000000000000000000000000..be3c4d142fb8d6fb266f8ef84d34591d6733d653
--- /dev/null
+++ b/logs/ic50-bench/sage/sage_smiles_ic50_20250729_211439.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.9581
+RMSE: 0.6984, MAE: 0.5778, R2: 0.0826
+
+FOLD 2/5
+GNN Train Loss: 0.9439
+RMSE: 0.7823, MAE: 0.6210, R2: 0.0076
+
+FOLD 3/5
+GNN Train Loss: 0.9420
+RMSE: 0.7912, MAE: 0.6063, R2: 0.0009
+
+FOLD 4/5
+GNN Train Loss: 0.9628
+RMSE: 0.8055, MAE: 0.6218, R2: 0.0776
+
+FOLD 5/5
+GNN Train Loss: 0.9532
+RMSE: 0.8581, MAE: 0.6535, R2: 0.0367
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7878  [0.7366, 0.8314]
+MAE: 0.6161  [0.5949, 0.6377]
+R2: 0.0414  [0.0166, 0.0714]
+
+★ Using fold 1 model for test inference
+RMSE: 0.7417, MAE: 0.5871, R2: 0.1041
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7416587954185646, 'mae': 0.5871381163597107, 'r2': 0.10413569211959839}
+Test RMSE: 0.7418  (95 % CI: 0.6700–0.8067)
+
+Test MAE : 0.5868  (95 % CI: 0.5416–0.6296)
+
+Test R²  : 0.1023  (95 % CI: 0.0585–0.1453)
+
diff --git a/logs/lipophil-bench/gat/gat_ecfp_lipophil_20250729_144532.txt b/logs/lipophil-bench/gat/gat_ecfp_lipophil_20250729_144532.txt
new file mode 100644
index 0000000000000000000000000000000000000000..28408b534adfc845d1000bb4eb0d70b4f09d7f81
--- /dev/null
+++ b/logs/lipophil-bench/gat/gat_ecfp_lipophil_20250729_144532.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.0733
+RMSE: 0.9729, MAE: 0.7342, R2: 0.3566
+
+FOLD 2/5
+GNN Train Loss: 0.0766
+RMSE: 1.0224, MAE: 0.7443, R2: 0.3446
+
+FOLD 3/5
+GNN Train Loss: 0.0773
+RMSE: 1.0058, MAE: 0.7261, R2: 0.2751
+
+FOLD 4/5
+GNN Train Loss: 0.0752
+RMSE: 0.9836, MAE: 0.7139, R2: 0.3275
+
+FOLD 5/5
+GNN Train Loss: 0.0649
+RMSE: 1.0762, MAE: 0.7633, R2: 0.1630
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.0128  [0.9837, 1.0448]
+MAE: 0.7360  [0.7220, 0.7501]
+R2: 0.2946  [0.2302, 0.3460]
+
+★ Using fold 1 model for test inference
+RMSE: 0.9953, MAE: 0.7423, R2: 0.2942
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.9952930598254346, 'mae': 0.7422714829444885, 'r2': 0.29423272609710693}
+Test RMSE: 0.9952  (95 % CI: 0.9277–1.0610)
+
+Test MAE : 0.7434  (95 % CI: 0.7020–0.7866)
+
+Test R²  : 0.2916  (95 % CI: 0.1867–0.3866)
+
diff --git a/logs/lipophil-bench/gat/gat_selfies_lipophil_20250729_144243.txt b/logs/lipophil-bench/gat/gat_selfies_lipophil_20250729_144243.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f51c75632f081d417573cf9c807066fcfd662783
--- /dev/null
+++ b/logs/lipophil-bench/gat/gat_selfies_lipophil_20250729_144243.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.9046
+RMSE: 1.1631, MAE: 0.9465, R2: 0.0806
+
+FOLD 2/5
+GNN Train Loss: 0.8937
+RMSE: 1.2244, MAE: 0.9675, R2: 0.0599
+
+FOLD 3/5
+GNN Train Loss: 0.9217
+RMSE: 1.1358, MAE: 0.9208, R2: 0.0756
+
+FOLD 4/5
+GNN Train Loss: 0.9085
+RMSE: 1.1185, MAE: 0.9116, R2: 0.1303
+
+FOLD 5/5
+GNN Train Loss: 0.8873
+RMSE: 1.0831, MAE: 0.8740, R2: 0.1523
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1456  [1.1078, 1.1910]
+MAE: 0.9234  [0.8965, 0.9521]
+R2: 0.1003  [0.0703, 0.1325]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1278, MAE: 0.9182, R2: 0.0939
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1277524338198939, 'mae': 0.9181647896766663, 'r2': 0.09387707710266113}
+Test RMSE: 1.1282  (95 % CI: 1.0802–1.1763)
+
+Test MAE : 0.9185  (95 % CI: 0.8759–0.9594)
+
+Test R²  : 0.0929  (95 % CI: 0.0552–0.1304)
+
diff --git a/logs/lipophil-bench/gat/gat_smiles_lipophil_20250729_144032.txt b/logs/lipophil-bench/gat/gat_smiles_lipophil_20250729_144032.txt
new file mode 100644
index 0000000000000000000000000000000000000000..0104390439c7e5b7e31bcf0083fe284f779346cb
--- /dev/null
+++ b/logs/lipophil-bench/gat/gat_smiles_lipophil_20250729_144032.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.9043
+RMSE: 1.1505, MAE: 0.9285, R2: 0.1004
+
+FOLD 2/5
+GNN Train Loss: 0.8908
+RMSE: 1.2168, MAE: 0.9671, R2: 0.0716
+
+FOLD 3/5
+GNN Train Loss: 0.8833
+RMSE: 1.1212, MAE: 0.9150, R2: 0.0992
+
+FOLD 4/5
+GNN Train Loss: 0.9213
+RMSE: 1.1300, MAE: 0.9221, R2: 0.1123
+
+FOLD 5/5
+GNN Train Loss: 0.8848
+RMSE: 1.0984, MAE: 0.8827, R2: 0.1281
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1437  [1.1139, 1.1799]
+MAE: 0.9233  [0.8996, 0.9477]
+R2: 0.1025  [0.0855, 0.1187]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1343, MAE: 0.9207, R2: 0.0833
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1343294181808476, 'mae': 0.9206894040107727, 'r2': 0.08327740430831909}
+Test RMSE: 1.1348  (95 % CI: 1.0856–1.1893)
+
+Test MAE : 0.9200  (95 % CI: 0.8745–0.9628)
+
+Test R²  : 0.0828  (95 % CI: 0.0441–0.1190)
+
diff --git a/logs/lipophil-bench/gcn/gcn_ecfp_lipophil_20250729_144337.txt b/logs/lipophil-bench/gcn/gcn_ecfp_lipophil_20250729_144337.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7b0bc8babc088734d287d7de048cd9f8767ee9df
--- /dev/null
+++ b/logs/lipophil-bench/gcn/gcn_ecfp_lipophil_20250729_144337.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.0810
+RMSE: 0.8803, MAE: 0.6539, R2: 0.4733
+
+FOLD 2/5
+GNN Train Loss: 0.0993
+RMSE: 0.9675, MAE: 0.7270, R2: 0.4131
+
+FOLD 3/5
+GNN Train Loss: 0.0965
+RMSE: 0.9384, MAE: 0.6848, R2: 0.3690
+
+FOLD 4/5
+GNN Train Loss: 0.0954
+RMSE: 0.9100, MAE: 0.6657, R2: 0.4243
+
+FOLD 5/5
+GNN Train Loss: 0.0945
+RMSE: 0.9985, MAE: 0.7148, R2: 0.2796
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.9391  [0.9038, 0.9745]
+MAE: 0.6886  [0.6648, 0.7137]
+R2: 0.3911  [0.3352, 0.4427]
+
+★ Using fold 1 model for test inference
+RMSE: 0.8876, MAE: 0.6653, R2: 0.4388
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.8875540945196227, 'mae': 0.6652875542640686, 'r2': 0.4387592077255249}
+Test RMSE: 0.8879  (95 % CI: 0.8351–0.9399)
+
+Test MAE : 0.6652  (95 % CI: 0.6265–0.7059)
+
+Test R²  : 0.4365  (95 % CI: 0.3612–0.5059)
+
diff --git a/logs/lipophil-bench/gcn/gcn_selfies_lipophil_20250729_144207.txt b/logs/lipophil-bench/gcn/gcn_selfies_lipophil_20250729_144207.txt
new file mode 100644
index 0000000000000000000000000000000000000000..001cb84e64b3024754a55f4a8f4b3dc962120bca
--- /dev/null
+++ b/logs/lipophil-bench/gcn/gcn_selfies_lipophil_20250729_144207.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.9409
+RMSE: 1.1697, MAE: 0.9427, R2: 0.0700
+
+FOLD 2/5
+GNN Train Loss: 0.9189
+RMSE: 1.2370, MAE: 0.9954, R2: 0.0405
+
+FOLD 3/5
+GNN Train Loss: 0.9263
+RMSE: 1.1620, MAE: 0.9607, R2: 0.0325
+
+FOLD 4/5
+GNN Train Loss: 0.9460
+RMSE: 1.1464, MAE: 0.9439, R2: 0.0864
+
+FOLD 5/5
+GNN Train Loss: 0.9238
+RMSE: 1.1317, MAE: 0.9087, R2: 0.0746
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1703  [1.1438, 1.2055]
+MAE: 0.9515  [0.9260, 0.9746]
+R2: 0.0608  [0.0425, 0.0784]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1623, MAE: 0.9360, R2: 0.0375
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1623023121418028, 'mae': 0.9359506368637085, 'r2': 0.03750663995742798}
+Test RMSE: 1.1611  (95 % CI: 1.1101–1.2170)
+
+Test MAE : 0.9350  (95 % CI: 0.8883–0.9810)
+
+Test R²  : 0.0363  (95 % CI: -0.0005–0.0723)
+
diff --git a/logs/lipophil-bench/gcn/gcn_smiles_lipophil_20250729_143939.txt b/logs/lipophil-bench/gcn/gcn_smiles_lipophil_20250729_143939.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7fd7c1bab01fc7c3820d50cc8a8b23c2c80a70a5
--- /dev/null
+++ b/logs/lipophil-bench/gcn/gcn_smiles_lipophil_20250729_143939.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.9439
+RMSE: 1.1685, MAE: 0.9335, R2: 0.0720
+
+FOLD 2/5
+GNN Train Loss: 0.9205
+RMSE: 1.2594, MAE: 0.9845, R2: 0.0055
+
+FOLD 3/5
+GNN Train Loss: 0.9297
+RMSE: 1.1534, MAE: 0.9457, R2: 0.0467
+
+FOLD 4/5
+GNN Train Loss: 0.9435
+RMSE: 1.1322, MAE: 0.9166, R2: 0.1088
+
+FOLD 5/5
+GNN Train Loss: 0.9292
+RMSE: 1.1321, MAE: 0.9175, R2: 0.0739
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1678  [1.1364, 1.2127]
+MAE: 0.9397  [0.9202, 0.9634]
+R2: 0.0609  [0.0274, 0.0894]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1597, MAE: 0.9432, R2: 0.0418
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.159716898638803, 'mae': 0.9431800246238708, 'r2': 0.041783809661865234}
+Test RMSE: 1.1608  (95 % CI: 1.1118–1.2106)
+
+Test MAE : 0.9434  (95 % CI: 0.8950–0.9914)
+
+Test R²  : 0.0403  (95 % CI: 0.0106–0.0705)
+
diff --git a/logs/lipophil-bench/gin/gin_ecfp_lipophil_20250729_144424.txt b/logs/lipophil-bench/gin/gin_ecfp_lipophil_20250729_144424.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2e4c6523c0cec944a3aa498c2fef8371085836e8
--- /dev/null
+++ b/logs/lipophil-bench/gin/gin_ecfp_lipophil_20250729_144424.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.0195
+RMSE: 0.8490, MAE: 0.6262, R2: 0.5101
+
+FOLD 2/5
+GNN Train Loss: 0.0137
+RMSE: 0.9177, MAE: 0.6870, R2: 0.4719
+
+FOLD 3/5
+GNN Train Loss: 0.0129
+RMSE: 0.9082, MAE: 0.6689, R2: 0.4089
+
+FOLD 4/5
+GNN Train Loss: 0.0134
+RMSE: 0.8464, MAE: 0.6088, R2: 0.5020
+
+FOLD 5/5
+GNN Train Loss: 0.0134
+RMSE: 0.8992, MAE: 0.6566, R2: 0.4157
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8845  [0.8580, 0.9102]
+MAE: 0.6491  [0.6254, 0.6737]
+R2: 0.4622  [0.4242, 0.4977]
+
+★ Using fold 4 model for test inference
+RMSE: 0.8654, MAE: 0.6462, R2: 0.4664
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.8654021709650296, 'mae': 0.6462228894233704, 'r2': 0.46642494201660156}
+Test RMSE: 0.8650  (95 % CI: 0.8108–0.9210)
+
+Test MAE : 0.6453  (95 % CI: 0.6075–0.6823)
+
+Test R²  : 0.4649  (95 % CI: 0.3911–0.5311)
+
diff --git a/logs/lipophil-bench/gin/gin_selfies_lipophil_20250729_144210.txt b/logs/lipophil-bench/gin/gin_selfies_lipophil_20250729_144210.txt
new file mode 100644
index 0000000000000000000000000000000000000000..dd8838b1bcca48197b006b08b2e61a1a0cd521c8
--- /dev/null
+++ b/logs/lipophil-bench/gin/gin_selfies_lipophil_20250729_144210.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.9354
+RMSE: 1.1653, MAE: 0.9319, R2: 0.0770
+
+FOLD 2/5
+GNN Train Loss: 0.9326
+RMSE: 1.2696, MAE: 0.9904, R2: -0.0107
+
+FOLD 3/5
+GNN Train Loss: 0.9241
+RMSE: 1.1574, MAE: 0.9511, R2: 0.0402
+
+FOLD 4/5
+GNN Train Loss: 0.9332
+RMSE: 1.1407, MAE: 0.9335, R2: 0.0954
+
+FOLD 5/5
+GNN Train Loss: 0.9380
+RMSE: 1.1380, MAE: 0.9175, R2: 0.0642
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1741  [1.1435, 1.2230]
+MAE: 0.9449  [0.9265, 0.9673]
+R2: 0.0530  [0.0170, 0.0818]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1686, MAE: 0.9416, R2: 0.0271
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1685877661890365, 'mae': 0.9416383504867554, 'r2': 0.027068614959716797}
+Test RMSE: 1.1683  (95 % CI: 1.1167–1.2200)
+
+Test MAE : 0.9407  (95 % CI: 0.8937–0.9877)
+
+Test R²  : 0.0263  (95 % CI: -0.0084–0.0592)
+
diff --git a/logs/lipophil-bench/gin/gin_smiles_lipophil_20250729_144009.txt b/logs/lipophil-bench/gin/gin_smiles_lipophil_20250729_144009.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9a1a63707cc23d497383d42c34bcd26d86536383
--- /dev/null
+++ b/logs/lipophil-bench/gin/gin_smiles_lipophil_20250729_144009.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.9268
+RMSE: 1.1635, MAE: 0.9229, R2: 0.0799
+
+FOLD 2/5
+GNN Train Loss: 0.9184
+RMSE: 1.2309, MAE: 0.9833, R2: 0.0500
+
+FOLD 3/5
+GNN Train Loss: 0.9177
+RMSE: 1.1425, MAE: 0.9345, R2: 0.0646
+
+FOLD 4/5
+GNN Train Loss: 0.9301
+RMSE: 1.1873, MAE: 0.9833, R2: 0.0200
+
+FOLD 5/5
+GNN Train Loss: 0.9246
+RMSE: 1.1353, MAE: 0.9108, R2: 0.0686
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1720  [1.1438, 1.2045]
+MAE: 0.9474  [0.9204, 0.9735]
+R2: 0.0568  [0.0380, 0.0723]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1698, MAE: 0.9387, R2: 0.0251
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1697787545981366, 'mae': 0.9386965036392212, 'r2': 0.02508443593978882}
+Test RMSE: 1.1698  (95 % CI: 1.1100–1.2263)
+
+Test MAE : 0.9380  (95 % CI: 0.8912–0.9883)
+
+Test R²  : 0.0239  (95 % CI: -0.0147–0.0625)
+
diff --git a/logs/lipophil-bench/gp+tanimoto/gp_ecfp_lipophil_20250728_151353.txt b/logs/lipophil-bench/gp+tanimoto/gp_ecfp_lipophil_20250728_151353.txt
new file mode 100644
index 0000000000000000000000000000000000000000..0f645d13604a986fb7aad2e4dc2a8a27df094241
--- /dev/null
+++ b/logs/lipophil-bench/gp+tanimoto/gp_ecfp_lipophil_20250728_151353.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on lipophil
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7270, MAE: 0.5327, R2: 0.6408
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.8035, MAE: 0.5910, R2: 0.5952
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7576, MAE: 0.5731, R2: 0.5888
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7141, MAE: 0.5306, R2: 0.6455
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7635, MAE: 0.5711, R2: 0.5788
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7528  [0.7279, 0.7802]
+MAE: 0.5595  [0.5395, 0.5798]
+R2: 0.6101  [0.5861, 0.6342]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 0.7500, MAE: 0.5596, R2: 0.5992
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.750037190910615, 'mae': 0.5596041773131916, 'r2': 0.5992023876075723}
+Test RMSE: 0.7498  (95 % CI: 0.7048–0.7956)
+
+Test MAE : 0.5594  (95 % CI: 0.5255–0.5936)
+
+Test R²  : 0.5964  (95 % CI: 0.5473–0.6434)
+
diff --git a/logs/lipophil-bench/gp+tanimoto/gp_selfies_lipophil_20250728_151311.txt b/logs/lipophil-bench/gp+tanimoto/gp_selfies_lipophil_20250728_151311.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8f35725ab354886a30c52391a72fa9d94f657e7e
--- /dev/null
+++ b/logs/lipophil-bench/gp+tanimoto/gp_selfies_lipophil_20250728_151311.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on lipophil
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.2131, MAE: 0.9734, R2: -0.0002
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.2638, MAE: 1.0187, R2: -0.0015
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.1822, MAE: 0.9767, R2: -0.0014
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.2005, MAE: 0.9741, R2: -0.0018
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 1.1767, MAE: 0.9494, R2: -0.0005
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.2077  [1.1836, 1.2373]
+MAE: 0.9782  [0.9598, 1.0012]
+R2: -0.0011  [-0.0016, -0.0005]
+
+★ Using fold 5 model for test inference
+Evaluating GP model...
+RMSE: 1.1853, MAE: 0.9536, R2: -0.0009
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1852768402423433, 'mae': 0.953605998096012, 'r2': -0.0009194432153685206}
+Test RMSE: 1.1848  (95 % CI: 1.1314–1.2404)
+
+Test MAE : 0.9536  (95 % CI: 0.9081–0.9977)
+
+Test R²  : -0.0020  (95 % CI: -0.0085–-0.0000)
+
diff --git a/logs/lipophil-bench/gp+tanimoto/gp_smiles_lipophil_20250728_151222.txt b/logs/lipophil-bench/gp+tanimoto/gp_smiles_lipophil_20250728_151222.txt
new file mode 100644
index 0000000000000000000000000000000000000000..53beaaadc2d9ea395f7f53d8a228e87055df66f2
--- /dev/null
+++ b/logs/lipophil-bench/gp+tanimoto/gp_smiles_lipophil_20250728_151222.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on lipophil
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7270, MAE: 0.5327, R2: 0.6408
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.8035, MAE: 0.5910, R2: 0.5952
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7576, MAE: 0.5731, R2: 0.5888
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7141, MAE: 0.5306, R2: 0.6455
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 0.7635, MAE: 0.5711, R2: 0.5788
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7529  [0.7279, 0.7790]
+MAE: 0.5596  [0.5395, 0.5798]
+R2: 0.6100  [0.5861, 0.6336]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 0.7500, MAE: 0.5596, R2: 0.5992
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.750037190910615, 'mae': 0.5596041773131916, 'r2': 0.5992023876075723}
+Test RMSE: 0.7494  (95 % CI: 0.7043–0.7955)
+
+Test MAE : 0.5600  (95 % CI: 0.5294–0.5925)
+
+Test R²  : 0.5987  (95 % CI: 0.5520–0.6420)
+
diff --git a/logs/lipophil-bench/sage/sage_ecfp_lipophil_20250729_144516.txt b/logs/lipophil-bench/sage/sage_ecfp_lipophil_20250729_144516.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c627e935659288896f20e75e1030b31787bc3edf
--- /dev/null
+++ b/logs/lipophil-bench/sage/sage_ecfp_lipophil_20250729_144516.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.0894
+RMSE: 0.9230, MAE: 0.6961, R2: 0.4209
+
+FOLD 2/5
+GNN Train Loss: 0.0784
+RMSE: 1.0060, MAE: 0.7459, R2: 0.3654
+
+FOLD 3/5
+GNN Train Loss: 0.0530
+RMSE: 0.9831, MAE: 0.7154, R2: 0.3075
+
+FOLD 4/5
+GNN Train Loss: 0.0745
+RMSE: 0.9216, MAE: 0.6708, R2: 0.4096
+
+FOLD 5/5
+GNN Train Loss: 0.0388
+RMSE: 0.9985, MAE: 0.7188, R2: 0.2796
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.9662  [0.9345, 0.9969]
+MAE: 0.7092  [0.6860, 0.7305]
+R2: 0.3567  [0.3079, 0.4053]
+
+★ Using fold 4 model for test inference
+RMSE: 0.9368, MAE: 0.7012, R2: 0.3747
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.9368432923817854, 'mae': 0.7012372612953186, 'r2': 0.37469273805618286}
+Test RMSE: 0.9368  (95 % CI: 0.8804–0.9945)
+
+Test MAE : 0.7010  (95 % CI: 0.6612–0.7449)
+
+Test R²  : 0.3716  (95 % CI: 0.2895–0.4509)
+
diff --git a/logs/lipophil-bench/sage/sage_selfies_lipophil_20250729_144310.txt b/logs/lipophil-bench/sage/sage_selfies_lipophil_20250729_144310.txt
new file mode 100644
index 0000000000000000000000000000000000000000..26dbc872e8fd8df92a07fae1c8ca02813b8d7585
--- /dev/null
+++ b/logs/lipophil-bench/sage/sage_selfies_lipophil_20250729_144310.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.8825
+RMSE: 1.1587, MAE: 0.9459, R2: 0.0874
+
+FOLD 2/5
+GNN Train Loss: 0.8673
+RMSE: 1.1984, MAE: 0.9549, R2: 0.0994
+
+FOLD 3/5
+GNN Train Loss: 0.8836
+RMSE: 1.1211, MAE: 0.9127, R2: 0.0993
+
+FOLD 4/5
+GNN Train Loss: 0.9064
+RMSE: 1.1168, MAE: 0.8875, R2: 0.1330
+
+FOLD 5/5
+GNN Train Loss: 0.8944
+RMSE: 1.1698, MAE: 0.9199, R2: 0.0112
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1530  [1.1269, 1.1790]
+MAE: 0.9244  [0.9041, 0.9447]
+R2: 0.0852  [0.0441, 0.1172]
+
+★ Using fold 4 model for test inference
+RMSE: 1.1445, MAE: 0.9115, R2: 0.0667
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1445227612906463, 'mae': 0.9114981293678284, 'r2': 0.0667276382446289}
+Test RMSE: 1.1439  (95 % CI: 1.0905–1.1974)
+
+Test MAE : 0.9102  (95 % CI: 0.8663–0.9532)
+
+Test R²  : 0.0656  (95 % CI: 0.0217–0.1076)
+
diff --git a/logs/lipophil-bench/sage/sage_smiles_lipophil_20250729_144104.txt b/logs/lipophil-bench/sage/sage_smiles_lipophil_20250729_144104.txt
new file mode 100644
index 0000000000000000000000000000000000000000..136c3a7bd5715d505d01fa16302d7dc4d3c58764
--- /dev/null
+++ b/logs/lipophil-bench/sage/sage_smiles_lipophil_20250729_144104.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.8946
+RMSE: 1.1640, MAE: 0.9516, R2: 0.0791
+
+FOLD 2/5
+GNN Train Loss: 0.8616
+RMSE: 1.2005, MAE: 0.9491, R2: 0.0963
+
+FOLD 3/5
+GNN Train Loss: 0.8683
+RMSE: 1.1732, MAE: 0.9156, R2: 0.0137
+
+FOLD 4/5
+GNN Train Loss: 0.8872
+RMSE: 1.1102, MAE: 0.8885, R2: 0.1432
+
+FOLD 5/5
+GNN Train Loss: 0.8803
+RMSE: 1.1101, MAE: 0.9079, R2: 0.1094
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.1517  [1.1209, 1.1823]
+MAE: 0.9228  [0.9017, 0.9434]
+R2: 0.0886  [0.0494, 0.1244]
+
+★ Using fold 5 model for test inference
+RMSE: 1.1347, MAE: 0.9399, R2: 0.0826
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.1347242337949228, 'mae': 0.9398527145385742, 'r2': 0.08263909816741943}
+Test RMSE: 1.1332  (95 % CI: 1.0872–1.1782)
+
+Test MAE : 0.9405  (95 % CI: 0.8954–0.9844)
+
+Test R²  : 0.0821  (95 % CI: 0.0300–0.1292)
+
diff --git a/logs/old-res/benchmark_summary.txt b/logs/old-res/benchmark_summary.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c9d3ca4e9a402b6865e8d99dd96c4df3437d49eb
--- /dev/null
+++ b/logs/old-res/benchmark_summary.txt
@@ -0,0 +1,164 @@
+
+BINDINGDB Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     2.6672 ± 0.4774     1.9156 ± 0.1894
+gat           selfies  1.8164 ± 0.2667     1.3696 ± 0.1159
+gat           smiles   1.7932 ± 0.2338     1.3722 ± 0.1176
+gcn           ecfp     2.1744 ± 0.3132     1.5856 ± 0.1452
+gcn           selfies  1.7671 ± 0.2332     1.3612 ± 0.1056
+gcn           smiles   1.8313 ± 0.2654     1.3773 ± 0.1171
+gin           ecfp     2.0116 ± 0.3040     1.4942 ± 0.1247
+gin           selfies  1.7480 ± 0.2425     1.3502 ± 0.1123
+gin           smiles   1.7566 ± 0.2513     1.3585 ± 0.1048
+gp+tanimoto   ecfp     1.6921 ± 0.2544     1.2645 ± 0.1051
+gp+tanimoto   selfies  1.8034 ± 0.2504     1.3793 ± 0.1135
+gp+tanimoto   smiles   1.6945 ± 0.2640     1.2650 ± 0.1057
+sage          ecfp     2.1945 ± 0.3115     1.6303 ± 0.1384
+sage          selfies  1.9251 ± 0.3445     1.4001 ± 0.1262
+sage          smiles   1.8614 ± 0.3434     1.3816 ± 0.1282
+
+BOILINGPOINT Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     73.1437 ± 6.6197     53.9304 ± 4.6799
+gat           selfies  60.0938 ± 4.9932     44.2603 ± 3.9387
+gat           smiles   60.0681 ± 4.7094     45.0223 ± 3.8590
+gcn           ecfp     63.2157 ± 5.0890     48.2488 ± 3.9244
+gcn           selfies  66.5821 ± 5.0110     50.7737 ± 4.1893
+gcn           smiles   68.6942 ± 5.0914     52.5543 ± 4.2683
+gin           ecfp     59.5471 ± 5.0798     44.7224 ± 3.9753
+gin           selfies  72.0029 ± 5.4545     54.6066 ± 4.6104
+gin           smiles   70.0021 ± 4.9849     55.1386 ± 4.2748
+gp            ecfp     51.6225 ± 4.9579     37.8647 ± 3.4987
+gp            selfies  79.3254 ± 5.8622     63.3404 ± 4.5846
+gp            smiles   51.5120 ± 5.3235     37.8171 ± 3.5411
+sage          ecfp     64.4034 ± 5.4008     47.8241 ± 4.1397
+sage          selfies  59.2558 ± 4.7487     44.8262 ± 3.8195
+sage          smiles   62.0991 ± 4.6785     46.6419 ± 4.0569
+
+ESOL Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     1.2483 ± 0.1534     0.9410 ± 0.1059
+gat           selfies  1.5646 ± 0.1858     1.1441 ± 0.1370
+gat           smiles   1.5192 ± 0.1740     1.1516 ± 0.1287
+gcn           ecfp     1.1634 ± 0.1252     0.8822 ± 0.0988
+gcn           selfies  1.6861 ± 0.1825     1.3087 ± 0.1381
+gcn           smiles   1.7133 ± 0.1825     1.3146 ± 0.1394
+gin           ecfp     1.1526 ± 0.1277     0.8507 ± 0.1042
+gin           selfies  1.6538 ± 0.1885     1.2690 ± 0.1427
+gin           smiles   1.6409 ± 0.1715     1.2461 ± 0.1419
+gp+tanimoto   ecfp     1.0513 ± 0.1187     0.7792 ± 0.0866
+gp+tanimoto   selfies  2.1744 ± 0.1980     1.7338 ± 0.1715
+gp+tanimoto   smiles   1.0503 ± 0.1235     0.7798 ± 0.1002
+sage          ecfp     1.1407 ± 0.1321     0.8713 ± 0.0983
+sage          selfies  1.6127 ± 0.1710     1.2302 ± 0.1312
+sage          smiles   1.5419 ± 0.1694     1.1597 ± 0.1326
+
+FREESOLV Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     2.5469 ± 0.5988     1.7310 ± 0.3236
+gat           selfies  3.7543 ± 0.7218     2.8503 ± 0.3962
+gat           smiles   3.5968 ± 0.7350     2.6242 ± 0.4419
+gcn           ecfp     2.5038 ± 0.6450     1.6743 ± 0.3326
+gcn           selfies  3.8168 ± 0.8156     2.7834 ± 0.4549
+gcn           smiles   3.8458 ± 0.8551     2.8537 ± 0.4530
+gin           ecfp     2.3410 ± 0.5840     1.5615 ± 0.3094
+gin           selfies  3.7603 ± 0.8412     2.7327 ± 0.4461
+gin           smiles   3.7822 ± 0.8187     2.7178 ± 0.4620
+gp+tanimoto   ecfp     2.0696 ± 0.6732     1.3354 ± 0.2849
+gp+tanimoto   selfies  4.1141 ± 0.8004     3.0900 ± 0.4399
+gp+tanimoto   smiles   2.0787 ± 0.7082     1.3375 ± 0.2831
+sage          ecfp     2.5430 ± 0.6463     1.7124 ± 0.3320
+sage          selfies  3.8307 ± 0.8413     2.7317 ± 0.4656
+sage          smiles   3.7483 ± 0.8613     2.6734 ± 0.4676
+
+IC50 Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     1.1000 ± 0.0907     0.8420 ± 0.0685
+gat           selfies  0.7474 ± 0.0619     0.6026 ± 0.0412
+gat           smiles   0.7569 ± 0.0620     0.6190 ± 0.0446
+gcn           ecfp     1.0079 ± 0.0862     0.7721 ± 0.0615
+gcn           selfies  0.7475 ± 0.0764     0.5828 ± 0.0459
+gcn           smiles   0.7451 ± 0.0747     0.5863 ± 0.0470
+gin           ecfp     0.9375 ± 0.0819     0.7075 ± 0.0634
+gin           selfies  0.7501 ± 0.0693     0.5891 ± 0.0450
+gin           smiles   0.7487 ± 0.0718     0.5905 ± 0.0436
+gp+tanimoto   ecfp     0.7660 ± 0.0707     0.5961 ± 0.0485
+gp+tanimoto   selfies  0.7833 ± 0.0769     0.6129 ± 0.0476
+gp+tanimoto   smiles   0.7647 ± 0.0698     0.5965 ± 0.0480
+sage          ecfp     1.0252 ± 0.0872     0.7877 ± 0.0658
+sage          selfies  0.7415 ± 0.0736     0.5863 ± 0.0426
+sage          smiles   0.7418 ± 0.0683     0.5868 ± 0.0440
+
+LIPOPHIL Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     0.9952 ± 0.0666     0.7434 ± 0.0423
+gat           selfies  1.1282 ± 0.0480     0.9185 ± 0.0418
+gat           smiles   1.1348 ± 0.0519     0.9200 ± 0.0441
+gcn           ecfp     0.8879 ± 0.0524     0.6652 ± 0.0397
+gcn           selfies  1.1611 ± 0.0534     0.9350 ± 0.0464
+gcn           smiles   1.1608 ± 0.0494     0.9434 ± 0.0482
+gin           ecfp     0.8650 ± 0.0551     0.6453 ± 0.0374
+gin           selfies  1.1683 ± 0.0516     0.9407 ± 0.0470
+gin           smiles   1.1698 ± 0.0581     0.9380 ± 0.0485
+gp+tanimoto   ecfp     0.7498 ± 0.0454     0.5594 ± 0.0341
+gp+tanimoto   selfies  1.1848 ± 0.0545     0.9536 ± 0.0448
+gp+tanimoto   smiles   0.7494 ± 0.0456     0.5600 ± 0.0316
+sage          ecfp     0.9368 ± 0.0571     0.7010 ± 0.0418
+sage          selfies  1.1439 ± 0.0534     0.9102 ± 0.0435
+sage          smiles   1.1332 ± 0.0455     0.9405 ± 0.0445
+
+POLYATOMIC Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+polyatomic    unknown  1.5655 ± 0.1263     1.2717 ± 0.0984
+polyatomic    unknown  1.0860 ± 0.1354     0.8171 ± 0.0812
+polyatomic    unknown  1.5153 ± 0.3395     1.0409 ± 0.2181
+polyatomic    unknown  0.6975 ± 0.0551     0.5724 ± 0.0436
+polyatomic    unknown  0.7913 ± 0.0575     0.5953 ± 0.0382
+polyatomic    unknown  0.7043 ± 0.1095     0.5150 ± 0.0722
+polyatomic    unknown  48.1815 ± 5.4987     33.3759 ± 3.7307
+
+POLYATOMICBASIC Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+polyatomicbasic unknown  1.5608 ± 0.1286     1.2846 ± 0.0970
+polyatomicbasic unknown  1.6139 ± 0.3575     1.1024 ± 0.2127
+polyatomicbasic unknown  0.8041 ± 0.0534     0.6136 ± 0.0394
+polyatomicbasic unknown  48.0145 ± 5.1040     34.3959 ± 3.6937
+polyatomicbasic unknown  1.2799 ± 0.1198     0.9838 ± 0.0891
+polyatomicbasic unknown  0.7214 ± 0.0589     0.5949 ± 0.0452
+polyatomicbasic unknown  0.6955 ± 0.1043     0.5174 ± 0.0707
+
+QM9 Benchmark Summary:
+
+Model         Encoding RMSE ±               MAE ±               
+-----------------------------------------------------------------
+gat           ecfp     3.4215 ± 0.2718     2.6676 ± 0.2061
+gat           selfies  2.0540 ± 0.1546     1.6340 ± 0.1216
+gat           smiles   2.0858 ± 0.1508     1.6694 ± 0.1175
+gcn           ecfp     3.0271 ± 0.2273     2.3643 ± 0.1876
+gcn           selfies  2.8783 ± 0.1980     2.3116 ± 0.1699
+gcn           smiles   2.8837 ± 0.2133     2.3072 ± 0.1694
+gin           ecfp     2.8340 ± 0.2436     2.1962 ± 0.1761
+gin           selfies  2.8427 ± 0.2038     2.2164 ± 0.1699
+gin           smiles   3.2328 ± 0.2544     2.5469 ± 0.1975
+gp+tanimoto   ecfp     2.2497 ± 0.2188     1.6977 ± 0.1431
+gp+tanimoto   selfies  3.9735 ± 0.3086     3.1156 ± 0.2450
+gp+tanimoto   smiles   2.2494 ± 0.2074     1.7009 ± 0.1444
+sage          ecfp     3.2668 ± 0.2386     2.6014 ± 0.1890
+sage          selfies  2.1091 ± 0.1556     1.6486 ± 0.1295
+sage          smiles   2.0653 ± 0.1655     1.6209 ± 0.1244
diff --git a/logs/old-res/create_table.py b/logs/old-res/create_table.py
new file mode 100644
index 0000000000000000000000000000000000000000..3e36eb437132e4ab20877ca335ae77d8acdaf46d
--- /dev/null
+++ b/logs/old-res/create_table.py
@@ -0,0 +1,85 @@
+import os
+import re
+from collections import defaultdict
+
+LOG_ROOT = "logs"
+SUMMARY_FILE = "benchmark_summary.txt"
+
+
+def parse_ci_section(content):
+    """Extracts Test RMSE, MAE, and their 95% CI intervals from log content."""
+    rmse_match = re.search(
+        r"Test RMSE: ([\d.]+)\s+\(95 % CI: ([\d.]+)[–-]([\d.]+)\)", content
+    )
+    mae_match = re.search(
+        r"Test MAE\s*: ([\d.]+)\s+\(95 % CI: ([\d.]+)[–-]([\d.]+)\)", content
+    )
+
+    if not (rmse_match and mae_match):
+        return None
+
+    rmse, rmse_lo, rmse_hi = map(float, rmse_match.groups())
+    mae, mae_lo, mae_hi = map(float, mae_match.groups())
+
+    rmse_pm = (rmse_hi - rmse_lo) / 2
+    mae_pm = (mae_hi - mae_lo) / 2
+
+    return {"rmse": rmse, "rmse_pm": rmse_pm, "mae": mae, "mae_pm": mae_pm}
+
+
+def extract_encoding(fname):
+    for enc in ["ecfp", "smiles", "selfies"]:
+        if enc in fname.lower():
+            return enc
+    return "unknown"
+
+
+# Map benchmark name → list of rows
+benchmark_tables = defaultdict(list)
+
+for benchmark_dir in os.listdir(LOG_ROOT):
+    if not benchmark_dir.endswith("-bench"):
+        continue
+
+    benchmark_name = benchmark_dir.replace("-bench", "")
+    benchmark_path = os.path.join(LOG_ROOT, benchmark_dir)
+
+    for model in os.listdir(benchmark_path):
+        model_path = os.path.join(benchmark_path, model)
+        if not os.path.isdir(model_path):
+            continue
+
+        for log_file in os.listdir(model_path):
+            if not log_file.endswith(".txt"):
+                continue
+
+            encoding = extract_encoding(log_file)
+            with open(os.path.join(model_path, log_file), "r") as f:
+                content = f.read()
+
+            parsed = parse_ci_section(content)
+            if parsed is None:
+                continue
+
+            benchmark_tables[benchmark_name].append(
+                {"model": model, "encoding": encoding, **parsed}
+            )
+
+# Write to file
+with open(SUMMARY_FILE, "w") as f:
+
+    def log(line=""):
+        f.write(line + "\n")
+        print(line)
+
+    for benchmark, rows in sorted(benchmark_tables.items()):
+        log(f"\n{benchmark.upper()} Benchmark Summary:\n")
+        log(f"{'Model':<13} {'Encoding':<8} {'RMSE ±':<20} {'MAE ±':<20}")
+        log("-" * 65)
+
+        for row in sorted(rows, key=lambda r: (r["model"], r["encoding"])):
+            log(
+                f"{row['model']:<13} {row['encoding']:<8} "
+                f"{row['rmse']:.4f} ± {row['rmse_pm']:.4f}     "
+                f"{row['mae']:.4f} ± {row['mae_pm']:.4f}"
+            )
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_bindingdb_20250730_121135.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_bindingdb_20250730_121135.txt
new file mode 100644
index 0000000000000000000000000000000000000000..47bf96216e9f1ddba3321334da06ad999db0aebc
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_bindingdb_20250730_121135.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on bindingdb
+
+FOLD 1/5
+RMSE: 1.5744, MAE: 1.2909, R2: 0.0316
+
+FOLD 2/5
+RMSE: 1.6103, MAE: 1.3237, R2: 0.0171
+
+FOLD 3/5
+RMSE: 1.6149, MAE: 1.3295, R2: 0.0158
+
+FOLD 4/5
+RMSE: 1.5555, MAE: 1.2655, R2: 0.0634
+
+FOLD 5/5
+RMSE: 1.5907, MAE: 1.2956, R2: 0.0400
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5889  [1.5701, 1.6073]
+MAE: 1.3003  [1.2775, 1.3204]
+R2: 0.0338  [0.0195, 0.0494]
+
+★ Using fold 4 model for test inference
+RMSE: 1.5648, MAE: 1.2730, R2: 0.0633
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.5647968957507463, 'mae': 1.2729694843292236, 'r2': 0.06330239772796631}
+Test RMSE: 1.5655  (95 % CI: 1.4428–1.6954)
+
+Test MAE : 1.2717  (95 % CI: 1.1765–1.3733)
+
+Test R²  : 0.0597  (95 % CI: -0.0280–0.1509)
+
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_boilingpoint_20250730_063040.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_boilingpoint_20250730_063040.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a3b70112b396930a2427bc4ecd7fe6aaee907a92
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_boilingpoint_20250730_063040.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on boilingpoint
+
+FOLD 1/5
+RMSE: 51.6539, MAE: 33.6179, R2: 0.6318
+
+FOLD 2/5
+RMSE: 48.4909, MAE: 33.5824, R2: 0.6860
+
+FOLD 3/5
+RMSE: 50.8034, MAE: 34.7265, R2: 0.6569
+
+FOLD 4/5
+RMSE: 49.6399, MAE: 34.2908, R2: 0.6607
+
+FOLD 5/5
+RMSE: 52.4927, MAE: 36.6232, R2: 0.6316
+
+====== K-FOLD SUMMARY ======
+RMSE: 50.5846  [49.4130, 51.8170]
+MAE: 34.5713  [33.7383, 35.6440]
+R2: 0.6534  [0.6368, 0.6701]
+
+★ Using fold 2 model for test inference
+RMSE: 48.2116, MAE: 33.3949, R2: 0.6859
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 48.211554672155614, 'mae': 33.394927978515625, 'r2': 0.6859204173088074}
+Test RMSE: 48.1815  (95 % CI: 42.9072–53.9047)
+
+Test MAE : 33.3759  (95 % CI: 29.6556–37.1169)
+
+Test R²  : 0.6824  (95 % CI: 0.6007–0.7504)
+
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_esol_20250730_064253.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_esol_20250730_064253.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b9b26ac3f625adeba0234632bcd4f2280c1728ba
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_esol_20250730_064253.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on esol
+
+FOLD 1/5
+RMSE: 0.9593, MAE: 0.7000, R2: 0.7531
+
+FOLD 2/5
+RMSE: 0.6840, MAE: 0.4976, R2: 0.8612
+
+FOLD 3/5
+RMSE: 0.7321, MAE: 0.5618, R2: 0.8531
+
+FOLD 4/5
+RMSE: 0.7950, MAE: 0.5903, R2: 0.8246
+
+FOLD 5/5
+RMSE: 0.8642, MAE: 0.6658, R2: 0.7967
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8065  [0.7255, 0.8936]
+MAE: 0.6036  [0.5347, 0.6644]
+R2: 0.8184  [0.7835, 0.8490]
+
+★ Using fold 2 model for test inference
+RMSE: 0.7075, MAE: 0.5147, R2: 0.8612
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7074806092102082, 'mae': 0.5146545767784119, 'r2': 0.8611921668052673}
+Test RMSE: 0.7043  (95 % CI: 0.5948–0.8139)
+
+Test MAE : 0.5150  (95 % CI: 0.4441–0.5884)
+
+Test R²  : 0.8595  (95 % CI: 0.8011–0.9025)
+
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_freesolv_20250730_064642.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_freesolv_20250730_064642.txt
new file mode 100644
index 0000000000000000000000000000000000000000..452762ba5e2ca46208e8e047b2deb0a8677ab690
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_freesolv_20250730_064642.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on freesolv
+
+FOLD 1/5
+RMSE: 1.8681, MAE: 1.3170, R2: 0.7248
+
+FOLD 2/5
+RMSE: 1.4955, MAE: 1.0240, R2: 0.8121
+
+FOLD 3/5
+RMSE: 1.5607, MAE: 1.0552, R2: 0.7994
+
+FOLD 4/5
+RMSE: 1.7659, MAE: 1.2820, R2: 0.7592
+
+FOLD 5/5
+RMSE: 1.7600, MAE: 1.2360, R2: 0.7477
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.6886  [1.5745, 1.8045]
+MAE: 1.1827  [1.0789, 1.2868]
+R2: 0.7683  [0.7409, 0.7964]
+
+★ Using fold 2 model for test inference
+RMSE: 1.5264, MAE: 1.0450, R2: 0.8121
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.5264313062598338, 'mae': 1.0450139045715332, 'r2': 0.8120720386505127}
+Test RMSE: 1.5153  (95 % CI: 1.1836–1.8625)
+
+Test MAE : 1.0409  (95 % CI: 0.8381–1.2742)
+
+Test R²  : 0.8100  (95 % CI: 0.7173–0.8866)
+
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_ic50_20250730_103222.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_ic50_20250730_103222.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2fd0ba28deeb92f56ef890db781915717266cc8e
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_ic50_20250730_103222.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on ic50
+
+FOLD 1/5
+RMSE: 0.7340, MAE: 0.5997, R2: -0.0132
+
+FOLD 2/5
+RMSE: 0.7114, MAE: 0.5753, R2: 0.0150
+
+FOLD 3/5
+RMSE: 0.7676, MAE: 0.6365, R2: -0.1480
+
+FOLD 4/5
+RMSE: 0.6961, MAE: 0.5682, R2: 0.0256
+
+FOLD 5/5
+RMSE: 0.6831, MAE: 0.5598, R2: 0.0402
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.7177  [0.6939, 0.7429]
+MAE: 0.5879  [0.5677, 0.6144]
+R2: -0.0159  [-0.0863, 0.0293]
+
+★ Using fold 5 model for test inference
+RMSE: 0.6984, MAE: 0.5724, R2: 0.0410
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.6983667435957716, 'mae': 0.5723831653594971, 'r2': 0.04096406698226929}
+Test RMSE: 0.6975  (95 % CI: 0.6406–0.7508)
+
+Test MAE : 0.5724  (95 % CI: 0.5299–0.6172)
+
+Test R²  : 0.0375  (95 % CI: -0.0229–0.0971)
+
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_lipophil_20250730_071349.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_lipophil_20250730_071349.txt
new file mode 100644
index 0000000000000000000000000000000000000000..91ca17d29a60d9c36eeb7afb959d9da5d4be072e
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_lipophil_20250730_071349.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on lipophil
+
+FOLD 1/5
+RMSE: 0.8381, MAE: 0.6517, R2: 0.5226
+
+FOLD 2/5
+RMSE: 0.7816, MAE: 0.5874, R2: 0.5756
+
+FOLD 3/5
+RMSE: 0.7933, MAE: 0.5945, R2: 0.5777
+
+FOLD 4/5
+RMSE: 0.8226, MAE: 0.6172, R2: 0.5426
+
+FOLD 5/5
+RMSE: 0.8238, MAE: 0.6292, R2: 0.5456
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8121  [0.7945, 0.8293]
+MAE: 0.6161  [0.5962, 0.6358]
+R2: 0.5531  [0.5346, 0.5704]
+
+★ Using fold 2 model for test inference
+RMSE: 0.7911, MAE: 0.5945, R2: 0.5756
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7911001278045477, 'mae': 0.5945204496383667, 'r2': 0.5756356716156006}
+Test RMSE: 0.7913  (95 % CI: 0.7365–0.8514)
+
+Test MAE : 0.5953  (95 % CI: 0.5563–0.6327)
+
+Test R²  : 0.5766  (95 % CI: 0.5145–0.6325)
+
diff --git a/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_qm9_20250730_101641.txt b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_qm9_20250730_101641.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f9bf4a636e32918eb3d329dd26919c6daf4cb6b7
--- /dev/null
+++ b/logs/polyatomic-bench/polyatomic/polyatomic_polyatomic_qm9_20250730_101641.txt
@@ -0,0 +1,33 @@
+Experiment: polyatomic+polyatomic on qm9
+
+FOLD 1/5
+RMSE: 1.6468, MAE: 1.4297, R2: 0.8533
+
+FOLD 2/5
+RMSE: 2.9690, MAE: 2.7931, R2: 0.5317
+
+FOLD 3/5
+RMSE: 1.5836, MAE: 1.3249, R2: 0.8696
+
+FOLD 4/5
+RMSE: 1.0997, MAE: 0.8261, R2: 0.9376
+
+FOLD 5/5
+RMSE: 1.2515, MAE: 0.9500, R2: 0.9164
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.7117  [1.2572, 2.3484]
+MAE: 1.4661  [0.9753, 2.1518]
+R2: 0.8179  [0.6729, 0.9155]
+
+★ Using fold 4 model for test inference
+RMSE: 1.0867, MAE: 0.8167, R2: 0.9376
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.0866557428672936, 'mae': 0.8167256116867065, 'r2': 0.9376417994499207}
+Test RMSE: 1.0860  (95 % CI: 0.9564–1.2272)
+
+Test MAE : 0.8171  (95 % CI: 0.7381–0.9006)
+
+Test R²  : 0.9367  (95 % CI: 0.9147–0.9544)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_bindingdb_20250730_214718.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_bindingdb_20250730_214718.txt
new file mode 100644
index 0000000000000000000000000000000000000000..dff575e526888e2777c65784d459005251baa461
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_bindingdb_20250730_214718.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on bindingdb
+
+FOLD 1/5
+GNN Train Loss: 0.8965
+RMSE: 1.5462, MAE: 1.2688, R2: 0.0660
+
+FOLD 2/5
+GNN Train Loss: 0.9111
+RMSE: 1.5596, MAE: 1.2989, R2: 0.0780
+
+FOLD 3/5
+GNN Train Loss: 0.8896
+RMSE: 1.6106, MAE: 1.3290, R2: 0.0211
+
+FOLD 4/5
+GNN Train Loss: 0.9180
+RMSE: 1.6593, MAE: 1.3322, R2: -0.0659
+
+FOLD 5/5
+GNN Train Loss: 0.9116
+RMSE: 1.5981, MAE: 1.3265, R2: 0.0310
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.5943  [1.5619, 1.6296]
+MAE: 1.3110  [1.2869, 1.3298]
+R2: 0.0261  [-0.0201, 0.0638]
+
+★ Using fold 1 model for test inference
+RMSE: 1.5625, MAE: 1.2823, R2: 0.0660
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.5625251767991144, 'mae': 1.2822535037994385, 'r2': 0.0660201907157898}
+Test RMSE: 1.5608  (95 % CI: 1.4350–1.6923)
+
+Test MAE : 1.2846  (95 % CI: 1.1873–1.3814)
+
+Test R²  : 0.0614  (95 % CI: -0.0021–0.1309)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_boilingpoint_20250730_214216.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_boilingpoint_20250730_214216.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d927af208417e8bf4ec1c6cac02a4d78688d445e
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_boilingpoint_20250730_214216.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on boilingpoint
+
+FOLD 1/5
+GNN Train Loss: 0.4130
+RMSE: 50.0972, MAE: 37.4559, R2: 0.6537
+
+FOLD 2/5
+GNN Train Loss: 0.3834
+RMSE: 48.2395, MAE: 34.7289, R2: 0.6893
+
+FOLD 3/5
+GNN Train Loss: 0.3783
+RMSE: 48.5302, MAE: 36.6299, R2: 0.6869
+
+FOLD 4/5
+GNN Train Loss: 0.3835
+RMSE: 48.6366, MAE: 36.8569, R2: 0.6743
+
+FOLD 5/5
+GNN Train Loss: 0.4080
+RMSE: 52.3786, MAE: 39.1581, R2: 0.6332
+
+====== K-FOLD SUMMARY ======
+RMSE: 49.5443  [48.4352, 51.0945]
+MAE: 36.9712  [35.6535, 38.1368]
+R2: 0.6678  [0.6496, 0.6853]
+
+★ Using fold 2 model for test inference
+RMSE: 47.9525, MAE: 34.5223, R2: 0.6893
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 47.95245549793305, 'mae': 34.52228546142578, 'r2': 0.6892871856689453}
+Test RMSE: 48.0145  (95 % CI: 42.8203–53.0284)
+
+Test MAE : 34.3959  (95 % CI: 30.7221–38.1095)
+
+Test R²  : 0.6854  (95 % CI: 0.5992–0.7578)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_esol_20250730_204642.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_esol_20250730_204642.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6767886d61e8b5e523043433e96bd3d5ddebc614
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_esol_20250730_204642.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on esol
+
+FOLD 1/5
+GNN Train Loss: 0.1418
+RMSE: 0.8246, MAE: 0.5939, R2: 0.8176
+
+FOLD 2/5
+GNN Train Loss: 0.1645
+RMSE: 0.8813, MAE: 0.6720, R2: 0.7696
+
+FOLD 3/5
+GNN Train Loss: 0.1537
+RMSE: 0.7004, MAE: 0.5182, R2: 0.8655
+
+FOLD 4/5
+GNN Train Loss: 0.1721
+RMSE: 0.7796, MAE: 0.6028, R2: 0.8314
+
+FOLD 5/5
+GNN Train Loss: 0.1769
+RMSE: 0.8983, MAE: 0.7115, R2: 0.7803
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8169  [0.7524, 0.8767]
+MAE: 0.6196  [0.5641, 0.6799]
+R2: 0.8133  [0.7835, 0.8423]
+
+★ Using fold 3 model for test inference
+RMSE: 0.6963, MAE: 0.5152, R2: 0.8655
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.6963055623414837, 'mae': 0.5152462720870972, 'r2': 0.8655426502227783}
+Test RMSE: 0.6955  (95 % CI: 0.5947–0.8033)
+
+Test MAE : 0.5174  (95 % CI: 0.4523–0.5936)
+
+Test R²  : 0.8647  (95 % CI: 0.8202–0.9010)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_freesolv_20250730_205335.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_freesolv_20250730_205335.txt
new file mode 100644
index 0000000000000000000000000000000000000000..6b44c66a3ee4726d44311f8a608b7ece47030945
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_freesolv_20250730_205335.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on freesolv
+
+FOLD 1/5
+GNN Train Loss: 0.1480
+RMSE: 2.4752, MAE: 2.0829, R2: 0.5170
+
+FOLD 2/5
+GNN Train Loss: 0.1089
+RMSE: 1.5965, MAE: 1.0820, R2: 0.7859
+
+FOLD 3/5
+GNN Train Loss: 0.1446
+RMSE: 1.7065, MAE: 1.2664, R2: 0.7602
+
+FOLD 4/5
+GNN Train Loss: 0.1632
+RMSE: 2.0845, MAE: 1.4736, R2: 0.6645
+
+FOLD 5/5
+GNN Train Loss: 0.1325
+RMSE: 1.8133, MAE: 1.2575, R2: 0.7322
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.9365  [1.6839, 2.2646]
+MAE: 1.4233  [1.1891, 1.7618]
+R2: 0.6924  [0.6030, 0.7649]
+
+★ Using fold 2 model for test inference
+RMSE: 1.6293, MAE: 1.1042, R2: 0.7859
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.6293278795693167, 'mae': 1.104212760925293, 'r2': 0.7858816385269165}
+Test RMSE: 1.6139  (95 % CI: 1.2757–1.9908)
+
+Test MAE : 1.1024  (95 % CI: 0.8973–1.3226)
+
+Test R²  : 0.7810  (95 % CI: 0.6604–0.8753)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_ic50_20250730_214645.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_ic50_20250730_214645.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d6368c39979cd6308378302fb45be1179be38383
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_ic50_20250730_214645.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on ic50
+
+FOLD 1/5
+GNN Train Loss: 0.8857
+RMSE: 0.7223, MAE: 0.5989, R2: 0.0188
+
+FOLD 2/5
+GNN Train Loss: 0.9291
+RMSE: 0.7255, MAE: 0.5962, R2: -0.0244
+
+FOLD 3/5
+GNN Train Loss: 0.8818
+RMSE: 1.2848, MAE: 1.0687, R2: -2.2161
+
+FOLD 4/5
+GNN Train Loss: 0.8802
+RMSE: 0.7078, MAE: 0.5809, R2: -0.0074
+
+FOLD 5/5
+GNN Train Loss: 0.8611
+RMSE: 0.7062, MAE: 0.5808, R2: -0.0260
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8335  [0.7100, 1.0598]
+MAE: 0.6818  [0.5839, 0.8771]
+R2: -0.4438  [-1.3360, 0.0012]
+
+★ Using fold 5 model for test inference
+RMSE: 0.7223, MAE: 0.5941, R2: -0.0260
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.7223211387810183, 'mae': 0.5940642356872559, 'r2': -0.02595531940460205}
+Test RMSE: 0.7214  (95 % CI: 0.6656–0.7834)
+
+Test MAE : 0.5949  (95 % CI: 0.5525–0.6428)
+
+Test R²  : -0.0314  (95 % CI: -0.1248–0.0510)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_lipophil_20250730_215150.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_lipophil_20250730_215150.txt
new file mode 100644
index 0000000000000000000000000000000000000000..1df0e5212262a049925919e80cdec34468e4f63a
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_lipophil_20250730_215150.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on lipophil
+
+FOLD 1/5
+GNN Train Loss: 0.4286
+RMSE: 0.8033, MAE: 0.6121, R2: 0.5614
+
+FOLD 2/5
+GNN Train Loss: 0.4082
+RMSE: 0.8277, MAE: 0.6283, R2: 0.5242
+
+FOLD 3/5
+GNN Train Loss: 0.4646
+RMSE: 1.0686, MAE: 0.8525, R2: 0.2336
+
+FOLD 4/5
+GNN Train Loss: 0.4228
+RMSE: 0.8646, MAE: 0.6720, R2: 0.4946
+
+FOLD 5/5
+GNN Train Loss: 0.4391
+RMSE: 0.8195, MAE: 0.6323, R2: 0.5503
+
+====== K-FOLD SUMMARY ======
+RMSE: 0.8743  [0.8147, 0.9748]
+MAE: 0.6832  [0.6226, 0.7724]
+R2: 0.4736  [0.3514, 0.5495]
+
+★ Using fold 1 model for test inference
+RMSE: 0.8043, MAE: 0.6128, R2: 0.5614
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 0.804273702649856, 'mae': 0.6127852201461792, 'r2': 0.5613847374916077}
+Test RMSE: 0.8041  (95 % CI: 0.7516–0.8585)
+
+Test MAE : 0.6136  (95 % CI: 0.5733–0.6522)
+
+Test R²  : 0.5617  (95 % CI: 0.4998–0.6203)
+
diff --git a/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_qm9_20250730_205534.txt b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_qm9_20250730_205534.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a3309a52bf26becb445b522e52d3668bbfec3f9c
--- /dev/null
+++ b/logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_qm9_20250730_205534.txt
@@ -0,0 +1,38 @@
+Experiment: polyatomic+polyatomic on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.1272
+RMSE: 1.3036, MAE: 0.9929, R2: 0.9081
+
+FOLD 2/5
+GNN Train Loss: 0.1336
+RMSE: 1.2810, MAE: 0.9819, R2: 0.9128
+
+FOLD 3/5
+GNN Train Loss: 0.1297
+RMSE: 1.4949, MAE: 1.2115, R2: 0.8838
+
+FOLD 4/5
+GNN Train Loss: 0.1260
+RMSE: 1.8907, MAE: 1.6264, R2: 0.8157
+
+FOLD 5/5
+GNN Train Loss: 0.1265
+RMSE: 1.4262, MAE: 1.1400, R2: 0.8914
+
+====== K-FOLD SUMMARY ======
+RMSE: 1.4814  [1.3191, 1.6941]
+MAE: 1.1924  [1.0201, 1.4145]
+R2: 0.8822  [0.8478, 0.9067]
+
+★ Using fold 2 model for test inference
+RMSE: 1.2848, MAE: 0.9849, R2: 0.9128
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 1.2848398114709658, 'mae': 0.9848641157150269, 'r2': 0.912821888923645}
+Test RMSE: 1.2799  (95 % CI: 1.1559–1.3954)
+
+Test MAE : 0.9838  (95 % CI: 0.8926–1.0708)
+
+Test R²  : 0.9126  (95 % CI: 0.8916–0.9307)
+
diff --git a/logs/qm9-bench/gat/gat_ecfp_qm9_20250729_194700.txt b/logs/qm9-bench/gat/gat_ecfp_qm9_20250729_194700.txt
new file mode 100644
index 0000000000000000000000000000000000000000..73311d7300be546b3fa7dc946aea9b95f29a0926
--- /dev/null
+++ b/logs/qm9-bench/gat/gat_ecfp_qm9_20250729_194700.txt
@@ -0,0 +1,38 @@
+Experiment: gat+ecfp on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.0074
+RMSE: 3.6551, MAE: 2.8615, R2: 0.2774
+
+FOLD 2/5
+GNN Train Loss: 0.0061
+RMSE: 3.5943, MAE: 2.7750, R2: 0.2553
+
+FOLD 3/5
+GNN Train Loss: 0.0064
+RMSE: 3.7308, MAE: 3.0321, R2: 0.1241
+
+FOLD 4/5
+GNN Train Loss: 0.0077
+RMSE: 3.6065, MAE: 2.8540, R2: 0.1510
+
+FOLD 5/5
+GNN Train Loss: 0.0101
+RMSE: 3.7474, MAE: 2.8625, R2: 0.2038
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.6673  [3.6113, 3.7190]
+MAE: 2.8769  [2.8096, 2.9626]
+R2: 0.2014  [0.1508, 0.2538]
+
+★ Using fold 2 model for test inference
+RMSE: 3.4218, MAE: 2.6697, R2: 0.2521
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.4217732732274975, 'mae': 2.669717311859131, 'r2': 0.25205492973327637}
+Test RMSE: 3.4215  (95 % CI: 3.1587–3.7024)
+
+Test MAE : 2.6676  (95 % CI: 2.4684–2.8805)
+
+Test R²  : 0.2465  (95 % CI: 0.0813–0.3879)
+
diff --git a/logs/qm9-bench/gat/gat_selfies_qm9_20250729_194549.txt b/logs/qm9-bench/gat/gat_selfies_qm9_20250729_194549.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4f63cb45ab65cc3e0f52d9a64222566a5b8b9398
--- /dev/null
+++ b/logs/qm9-bench/gat/gat_selfies_qm9_20250729_194549.txt
@@ -0,0 +1,38 @@
+Experiment: gat+selfies on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.2854
+RMSE: 2.1931, MAE: 1.7215, R2: 0.7399
+
+FOLD 2/5
+GNN Train Loss: 0.2718
+RMSE: 2.1731, MAE: 1.7300, R2: 0.7278
+
+FOLD 3/5
+GNN Train Loss: 0.2742
+RMSE: 2.2739, MAE: 1.7726, R2: 0.6746
+
+FOLD 4/5
+GNN Train Loss: 0.3050
+RMSE: 2.3055, MAE: 1.8609, R2: 0.6531
+
+FOLD 5/5
+GNN Train Loss: 0.2741
+RMSE: 2.0128, MAE: 1.5978, R2: 0.7703
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.1908  [2.0971, 2.2727]
+MAE: 1.7359  [1.6592, 1.8083]
+R2: 0.7147  [0.6766, 0.7520]
+
+★ Using fold 5 model for test inference
+RMSE: 2.0538, MAE: 1.6322, R2: 0.7306
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.0537570253462154, 'mae': 1.6322085857391357, 'r2': 0.730557918548584}
+Test RMSE: 2.0540  (95 % CI: 1.8996–2.2088)
+
+Test MAE : 1.6340  (95 % CI: 1.5147–1.7579)
+
+Test R²  : 0.7285  (95 % CI: 0.6688–0.7808)
+
diff --git a/logs/qm9-bench/gat/gat_smiles_qm9_20250729_194512.txt b/logs/qm9-bench/gat/gat_smiles_qm9_20250729_194512.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f56b4dce65b36705c842389714de7c484336e263
--- /dev/null
+++ b/logs/qm9-bench/gat/gat_smiles_qm9_20250729_194512.txt
@@ -0,0 +1,38 @@
+Experiment: gat+smiles on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.3084
+RMSE: 2.2514, MAE: 1.7896, R2: 0.7259
+
+FOLD 2/5
+GNN Train Loss: 0.2735
+RMSE: 2.1329, MAE: 1.7215, R2: 0.7378
+
+FOLD 3/5
+GNN Train Loss: 0.2957
+RMSE: 2.3379, MAE: 1.8553, R2: 0.6560
+
+FOLD 4/5
+GNN Train Loss: 0.2833
+RMSE: 2.0665, MAE: 1.6689, R2: 0.7213
+
+FOLD 5/5
+GNN Train Loss: 0.3057
+RMSE: 2.2844, MAE: 1.8206, R2: 0.7041
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.2150  [2.1196, 2.2992]
+MAE: 1.7717  [1.7141, 1.8283]
+R2: 0.7091  [0.6821, 0.7297]
+
+★ Using fold 4 model for test inference
+RMSE: 2.0868, MAE: 1.6729, R2: 0.7218
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.0867681670969653, 'mae': 1.6728832721710205, 'r2': 0.7218265533447266}
+Test RMSE: 2.0858  (95 % CI: 1.9299–2.2315)
+
+Test MAE : 1.6694  (95 % CI: 1.5566–1.7916)
+
+Test R²  : 0.7203  (95 % CI: 0.6680–0.7650)
+
diff --git a/logs/qm9-bench/gcn/gcn_ecfp_qm9_20250729_191731.txt b/logs/qm9-bench/gcn/gcn_ecfp_qm9_20250729_191731.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7d241bb85aab7ac09d2fa452977ea0f331d9fc60
--- /dev/null
+++ b/logs/qm9-bench/gcn/gcn_ecfp_qm9_20250729_191731.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+ecfp on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.0109
+RMSE: 3.3349, MAE: 2.6179, R2: 0.3985
+
+FOLD 2/5
+GNN Train Loss: 0.0109
+RMSE: 3.2271, MAE: 2.4627, R2: 0.3997
+
+FOLD 3/5
+GNN Train Loss: 0.0079
+RMSE: 3.3010, MAE: 2.6413, R2: 0.3143
+
+FOLD 4/5
+GNN Train Loss: 0.0082
+RMSE: 3.0394, MAE: 2.3730, R2: 0.3970
+
+FOLD 5/5
+GNN Train Loss: 0.0161
+RMSE: 3.4245, MAE: 2.5344, R2: 0.3351
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.2647  [3.1440, 3.3671]
+MAE: 2.5279  [2.4411, 2.6106]
+R2: 0.3691  [0.3355, 0.3984]
+
+★ Using fold 4 model for test inference
+RMSE: 3.0253, MAE: 2.3681, R2: 0.4153
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.025347281453962, 'mae': 2.36812162399292, 'r2': 0.4153206944465637}
+Test RMSE: 3.0271  (95 % CI: 2.8036–3.2582)
+
+Test MAE : 2.3643  (95 % CI: 2.1796–2.5548)
+
+Test R²  : 0.4078  (95 % CI: 0.2733–0.5225)
+
diff --git a/logs/qm9-bench/gcn/gcn_selfies_qm9_20250729_191013.txt b/logs/qm9-bench/gcn/gcn_selfies_qm9_20250729_191013.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9ca0a2fc0cfcff364b9e019acf12b6cbd02f5953
--- /dev/null
+++ b/logs/qm9-bench/gcn/gcn_selfies_qm9_20250729_191013.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+selfies on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.5622
+RMSE: 3.2195, MAE: 2.6335, R2: 0.4394
+
+FOLD 2/5
+GNN Train Loss: 0.5517
+RMSE: 3.0470, MAE: 2.4250, R2: 0.4648
+
+FOLD 3/5
+GNN Train Loss: 0.5529
+RMSE: 3.0739, MAE: 2.4017, R2: 0.4054
+
+FOLD 4/5
+GNN Train Loss: 0.5481
+RMSE: 2.8668, MAE: 2.3676, R2: 0.4635
+
+FOLD 5/5
+GNN Train Loss: 0.5785
+RMSE: 3.0099, MAE: 2.4172, R2: 0.4863
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.0449  [2.9389, 3.1505]
+MAE: 2.4483  [2.3859, 2.5455]
+R2: 0.4524  [0.4284, 0.4734]
+
+★ Using fold 4 model for test inference
+RMSE: 2.8881, MAE: 2.3135, R2: 0.4672
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.8881001761120233, 'mae': 2.3134849071502686, 'r2': 0.4671661853790283}
+Test RMSE: 2.8783  (95 % CI: 2.6781–3.0741)
+
+Test MAE : 2.3116  (95 % CI: 2.1404–2.4802)
+
+Test R²  : 0.4645  (95 % CI: 0.3865–0.5357)
+
diff --git a/logs/qm9-bench/gcn/gcn_smiles_qm9_20250729_190201.txt b/logs/qm9-bench/gcn/gcn_smiles_qm9_20250729_190201.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d64108022a0e7db50e5e609f0f1de51520797234
--- /dev/null
+++ b/logs/qm9-bench/gcn/gcn_smiles_qm9_20250729_190201.txt
@@ -0,0 +1,38 @@
+Experiment: gcn+smiles on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.5447
+RMSE: 3.1920, MAE: 2.5963, R2: 0.4489
+
+FOLD 2/5
+GNN Train Loss: 0.5482
+RMSE: 3.0516, MAE: 2.4293, R2: 0.4632
+
+FOLD 3/5
+GNN Train Loss: 0.5535
+RMSE: 3.1099, MAE: 2.4444, R2: 0.3914
+
+FOLD 4/5
+GNN Train Loss: 0.5527
+RMSE: 2.8635, MAE: 2.3650, R2: 0.4648
+
+FOLD 5/5
+GNN Train Loss: 0.5598
+RMSE: 3.0072, MAE: 2.4244, R2: 0.4873
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.0438  [2.9415, 3.1311]
+MAE: 2.4510  [2.3937, 2.5285]
+R2: 0.4506  [0.4201, 0.4735]
+
+★ Using fold 4 model for test inference
+RMSE: 2.8863, MAE: 2.3104, R2: 0.4678
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.886309727661628, 'mae': 2.310394048690796, 'r2': 0.46782660484313965}
+Test RMSE: 2.8837  (95 % CI: 2.6715–3.0981)
+
+Test MAE : 2.3072  (95 % CI: 2.1428–2.4815)
+
+Test R²  : 0.4680  (95 % CI: 0.3945–0.5370)
+
diff --git a/logs/qm9-bench/gin/gin_ecfp_qm9_20250729_194626.txt b/logs/qm9-bench/gin/gin_ecfp_qm9_20250729_194626.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c970a4cf0eb33e65e295dbd42f61771cda9798af
--- /dev/null
+++ b/logs/qm9-bench/gin/gin_ecfp_qm9_20250729_194626.txt
@@ -0,0 +1,38 @@
+Experiment: gin+ecfp on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.0045
+RMSE: 3.1198, MAE: 2.4173, R2: 0.4736
+
+FOLD 2/5
+GNN Train Loss: 0.0042
+RMSE: 2.9351, MAE: 2.2230, R2: 0.5034
+
+FOLD 3/5
+GNN Train Loss: 0.0032
+RMSE: 2.9299, MAE: 2.3032, R2: 0.4598
+
+FOLD 4/5
+GNN Train Loss: 0.0055
+RMSE: 2.8644, MAE: 2.2220, R2: 0.4644
+
+FOLD 5/5
+GNN Train Loss: 0.0058
+RMSE: 3.0417, MAE: 2.2540, R2: 0.4754
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.9794  [2.9058, 3.0662]
+MAE: 2.2817  [2.2290, 2.3458]
+R2: 0.4754  [0.4644, 0.4891]
+
+★ Using fold 4 model for test inference
+RMSE: 2.8386, MAE: 2.1980, R2: 0.4853
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.838615897138395, 'mae': 2.1979875564575195, 'r2': 0.485268771648407}
+Test RMSE: 2.8340  (95 % CI: 2.5881–3.0753)
+
+Test MAE : 2.1962  (95 % CI: 2.0323–2.3846)
+
+Test R²  : 0.4828  (95 % CI: 0.3824–0.5708)
+
diff --git a/logs/qm9-bench/gin/gin_selfies_qm9_20250729_194508.txt b/logs/qm9-bench/gin/gin_selfies_qm9_20250729_194508.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fd5a93e5307df9211482fa8d120ec043d1899fcd
--- /dev/null
+++ b/logs/qm9-bench/gin/gin_selfies_qm9_20250729_194508.txt
@@ -0,0 +1,38 @@
+Experiment: gin+selfies on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.6156
+RMSE: 3.5032, MAE: 2.8585, R2: 0.3363
+
+FOLD 2/5
+GNN Train Loss: 0.6698
+RMSE: 3.4555, MAE: 2.7458, R2: 0.3117
+
+FOLD 3/5
+GNN Train Loss: 0.6770
+RMSE: 3.3339, MAE: 2.6352, R2: 0.3006
+
+FOLD 4/5
+GNN Train Loss: 0.5653
+RMSE: 2.8604, MAE: 2.3347, R2: 0.4659
+
+FOLD 5/5
+GNN Train Loss: 0.6825
+RMSE: 3.3380, MAE: 2.7048, R2: 0.3682
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.3007  [3.0750, 3.4598]
+MAE: 2.6530  [2.4908, 2.7913]
+R2: 0.3560  [0.3122, 0.4133]
+
+★ Using fold 4 model for test inference
+RMSE: 2.8455, MAE: 2.2142, R2: 0.4828
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.8455333776907707, 'mae': 2.214185953140259, 'r2': 0.482757031917572}
+Test RMSE: 2.8427  (95 % CI: 2.6353–3.0429)
+
+Test MAE : 2.2164  (95 % CI: 2.0508–2.3906)
+
+Test R²  : 0.4800  (95 % CI: 0.4168–0.5372)
+
diff --git a/logs/qm9-bench/gin/gin_smiles_qm9_20250729_194423.txt b/logs/qm9-bench/gin/gin_smiles_qm9_20250729_194423.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ec009814811b7b290a0388f3acb122e0a6d388e8
--- /dev/null
+++ b/logs/qm9-bench/gin/gin_smiles_qm9_20250729_194423.txt
@@ -0,0 +1,38 @@
+Experiment: gin+smiles on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.6121
+RMSE: 3.3527, MAE: 2.7085, R2: 0.3921
+
+FOLD 2/5
+GNN Train Loss: 0.6780
+RMSE: 3.4579, MAE: 2.7309, R2: 0.3107
+
+FOLD 3/5
+GNN Train Loss: 0.7171
+RMSE: 3.4569, MAE: 2.7905, R2: 0.2480
+
+FOLD 4/5
+GNN Train Loss: 0.6696
+RMSE: 3.2452, MAE: 2.5907, R2: 0.3126
+
+FOLD 5/5
+GNN Train Loss: 0.7133
+RMSE: 3.3385, MAE: 2.6902, R2: 0.3681
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.3693  [3.3039, 3.4365]
+MAE: 2.7024  [2.6423, 2.7577]
+R2: 0.3264  [0.2846, 0.3710]
+
+★ Using fold 4 model for test inference
+RMSE: 3.2408, MAE: 2.5424, R2: 0.3291
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.240750428644464, 'mae': 2.5423645973205566, 'r2': 0.32909899950027466}
+Test RMSE: 3.2328  (95 % CI: 2.9722–3.4809)
+
+Test MAE : 2.5469  (95 % CI: 2.3512–2.7462)
+
+Test R²  : 0.3259  (95 % CI: 0.2565–0.3961)
+
diff --git a/logs/qm9-bench/gp+tanimoto/gp_ecfp_qm9_20250729_195012.txt b/logs/qm9-bench/gp+tanimoto/gp_ecfp_qm9_20250729_195012.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f7d7d52ae86b7cdef8727dcf2934a1e806f09730
--- /dev/null
+++ b/logs/qm9-bench/gp+tanimoto/gp_ecfp_qm9_20250729_195012.txt
@@ -0,0 +1,44 @@
+Experiment: gp+ecfp on qm9
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.4946, MAE: 1.7582, R2: 0.6634
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.3520, MAE: 1.6626, R2: 0.6811
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.2294, MAE: 1.6499, R2: 0.6872
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.1215, MAE: 1.5877, R2: 0.7062
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.4429, MAE: 1.7087, R2: 0.6616
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.3257  [2.1892, 2.4454]
+MAE: 1.6735  [1.6269, 1.7266]
+R2: 0.6798  [0.6671, 0.6939]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 2.2501, MAE: 1.6984, R2: 0.6766
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.2500902017685833, 'mae': 1.6984001519775394, 'r2': 0.6765798302070667}
+Test RMSE: 2.2497  (95 % CI: 2.0322–2.4699)
+
+Test MAE : 1.6977  (95 % CI: 1.5522–1.8385)
+
+Test R²  : 0.6751  (95 % CI: 0.6084–0.7329)
+
diff --git a/logs/qm9-bench/gp+tanimoto/gp_selfies_qm9_20250729_194933.txt b/logs/qm9-bench/gp+tanimoto/gp_selfies_qm9_20250729_194933.txt
new file mode 100644
index 0000000000000000000000000000000000000000..980e6617e7457afeaa80b8a175fee565f3cccfa3
--- /dev/null
+++ b/logs/qm9-bench/gp+tanimoto/gp_selfies_qm9_20250729_194933.txt
@@ -0,0 +1,44 @@
+Experiment: gp+selfies on qm9
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 4.3116, MAE: 3.3226, R2: -0.0054
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 4.1692, MAE: 3.3082, R2: -0.0020
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 3.9913, MAE: 3.2292, R2: -0.0025
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 3.9146, MAE: 3.1610, R2: -0.0002
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 4.2071, MAE: 3.3354, R2: -0.0036
+
+====== K-FOLD SUMMARY ======
+RMSE: 4.1201  [3.9961, 4.2413]
+MAE: 3.2717  [3.2095, 3.3248]
+R2: -0.0027  [-0.0041, -0.0013]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 3.9851, MAE: 3.1175, R2: -0.0145
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.9851265713885824, 'mae': 3.1174835504150393, 'r2': -0.014498672106591837}
+Test RMSE: 3.9735  (95 % CI: 3.6688–4.2860)
+
+Test MAE : 3.1156  (95 % CI: 2.8811–3.3711)
+
+Test R²  : -0.0166  (95 % CI: -0.0450–-0.0006)
+
diff --git a/logs/qm9-bench/gp+tanimoto/gp_smiles_qm9_20250729_194953.txt b/logs/qm9-bench/gp+tanimoto/gp_smiles_qm9_20250729_194953.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b8151fced5076ef36f83a275c604666e348e1512
--- /dev/null
+++ b/logs/qm9-bench/gp+tanimoto/gp_smiles_qm9_20250729_194953.txt
@@ -0,0 +1,44 @@
+Experiment: gp+smiles on qm9
+
+FOLD 1/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.4946, MAE: 1.7582, R2: 0.6634
+
+FOLD 2/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.3520, MAE: 1.6626, R2: 0.6811
+
+FOLD 3/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.2294, MAE: 1.6499, R2: 0.6872
+
+FOLD 4/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.1215, MAE: 1.5877, R2: 0.7062
+
+FOLD 5/5
+Training GP model...
+Evaluating GP model...
+RMSE: 2.4429, MAE: 1.7087, R2: 0.6616
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.3280  [2.2107, 2.4454]
+MAE: 1.6736  [1.6243, 1.7193]
+R2: 0.6804  [0.6668, 0.6962]
+
+★ Using fold 4 model for test inference
+Evaluating GP model...
+RMSE: 2.2501, MAE: 1.6984, R2: 0.6766
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.2500902017685833, 'mae': 1.6984001519775394, 'r2': 0.6765798302070667}
+Test RMSE: 2.2494  (95 % CI: 2.0552–2.4700)
+
+Test MAE : 1.7009  (95 % CI: 1.5588–1.8477)
+
+Test R²  : 0.6737  (95 % CI: 0.6025–0.7322)
+
diff --git a/logs/qm9-bench/sage/sage_ecfp_qm9_20250729_194724.txt b/logs/qm9-bench/sage/sage_ecfp_qm9_20250729_194724.txt
new file mode 100644
index 0000000000000000000000000000000000000000..62914e51f50e68fede1757caa8938248c60f5866
--- /dev/null
+++ b/logs/qm9-bench/sage/sage_ecfp_qm9_20250729_194724.txt
@@ -0,0 +1,38 @@
+Experiment: sage+ecfp on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.0082
+RMSE: 3.4585, MAE: 2.7464, R2: 0.3531
+
+FOLD 2/5
+GNN Train Loss: 0.0083
+RMSE: 3.4747, MAE: 2.6598, R2: 0.3040
+
+FOLD 3/5
+GNN Train Loss: 0.0063
+RMSE: 3.4931, MAE: 2.8059, R2: 0.2322
+
+FOLD 4/5
+GNN Train Loss: 0.0054
+RMSE: 3.2948, MAE: 2.5736, R2: 0.2914
+
+FOLD 5/5
+GNN Train Loss: 0.0082
+RMSE: 3.5366, MAE: 2.6402, R2: 0.2908
+
+====== K-FOLD SUMMARY ======
+RMSE: 3.4519  [3.3704, 3.5105]
+MAE: 2.6860  [2.6200, 2.7583]
+R2: 0.2945  [0.2584, 0.3283]
+
+★ Using fold 4 model for test inference
+RMSE: 3.2710, MAE: 2.5969, R2: 0.3165
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 3.2710478078578284, 'mae': 2.596869468688965, 'r2': 0.3164960741996765}
+Test RMSE: 3.2668  (95 % CI: 3.0253–3.5025)
+
+Test MAE : 2.6014  (95 % CI: 2.4126–2.7905)
+
+Test R²  : 0.3113  (95 % CI: 0.1619–0.4291)
+
diff --git a/logs/qm9-bench/sage/sage_selfies_qm9_20250729_194607.txt b/logs/qm9-bench/sage/sage_selfies_qm9_20250729_194607.txt
new file mode 100644
index 0000000000000000000000000000000000000000..bfc92747de5bb1b93213b374585b08ba3305686a
--- /dev/null
+++ b/logs/qm9-bench/sage/sage_selfies_qm9_20250729_194607.txt
@@ -0,0 +1,38 @@
+Experiment: sage+selfies on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.2847
+RMSE: 2.2463, MAE: 1.7667, R2: 0.7271
+
+FOLD 2/5
+GNN Train Loss: 0.3041
+RMSE: 2.2506, MAE: 1.8240, R2: 0.7080
+
+FOLD 3/5
+GNN Train Loss: 0.2822
+RMSE: 2.1953, MAE: 1.6796, R2: 0.6967
+
+FOLD 4/5
+GNN Train Loss: 0.2957
+RMSE: 2.2515, MAE: 1.8522, R2: 0.6691
+
+FOLD 5/5
+GNN Train Loss: 0.2636
+RMSE: 2.1238, MAE: 1.6822, R2: 0.7443
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.2141  [2.1634, 2.2501]
+MAE: 1.7625  [1.6981, 1.8238]
+R2: 0.7086  [0.6862, 0.7298]
+
+★ Using fold 5 model for test inference
+RMSE: 2.1151, MAE: 1.6480, R2: 0.7142
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.1151070032489776, 'mae': 1.6480343341827393, 'r2': 0.7142199277877808}
+Test RMSE: 2.1091  (95 % CI: 1.9550–2.2662)
+
+Test MAE : 1.6486  (95 % CI: 1.5287–1.7876)
+
+Test R²  : 0.7125  (95 % CI: 0.6538–0.7630)
+
diff --git a/logs/qm9-bench/sage/sage_smiles_qm9_20250729_194516.txt b/logs/qm9-bench/sage/sage_smiles_qm9_20250729_194516.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e75c829e30f18ef6a6a933000bb885b54c2bf43a
--- /dev/null
+++ b/logs/qm9-bench/sage/sage_smiles_qm9_20250729_194516.txt
@@ -0,0 +1,38 @@
+Experiment: sage+smiles on qm9
+
+FOLD 1/5
+GNN Train Loss: 0.3702
+RMSE: 2.6015, MAE: 2.0626, R2: 0.6340
+
+FOLD 2/5
+GNN Train Loss: 0.2840
+RMSE: 2.2323, MAE: 1.8078, R2: 0.7128
+
+FOLD 3/5
+GNN Train Loss: 0.3115
+RMSE: 2.4131, MAE: 1.8830, R2: 0.6336
+
+FOLD 4/5
+GNN Train Loss: 0.2993
+RMSE: 2.1367, MAE: 1.7539, R2: 0.7020
+
+FOLD 5/5
+GNN Train Loss: 0.2886
+RMSE: 2.0654, MAE: 1.6310, R2: 0.7581
+
+====== K-FOLD SUMMARY ======
+RMSE: 2.2896  [2.1273, 2.4708]
+MAE: 1.8286  [1.7155, 1.9650]
+R2: 0.6881  [0.6475, 0.7288]
+
+★ Using fold 5 model for test inference
+RMSE: 2.0721, MAE: 1.6229, R2: 0.7257
+
+====== HELD-OUT TEST METRICS ======
+{'rmse': 2.0721445866218438, 'mae': 1.622860312461853, 'r2': 0.7257117033004761}
+Test RMSE: 2.0653  (95 % CI: 1.9078–2.2388)
+
+Test MAE : 1.6209  (95 % CI: 1.4989–1.7477)
+
+Test R²  : 0.7252  (95 % CI: 0.6699–0.7749)
+
diff --git a/logs_hyperparameter/bindingdb/gat/gat_ecfp_bindingdb_20250807_045300.txt b/logs_hyperparameter/bindingdb/gat/gat_ecfp_bindingdb_20250807_045300.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7e845851e30d6f5960dea3ac8bfbfdca3a9ea12a
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gat/gat_ecfp_bindingdb_20250807_045300.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5817, MAE: 1.3008
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.5067, MAE: 1.2239
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4248, MAE: 1.1470
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5569, MAE: 1.2781
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.4903, MAE: 1.2241
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.5121 ± 0.0547
+Unbiased Validation MAE:  1.2348 ± 0.0532
+VAL FOLD RMSEs: [1.5816965, 1.5066572, 1.4247608, 1.5569185, 1.4903052]
+VAL FOLD MAEs: [1.3007947, 1.2238969, 1.1469992, 1.2781212, 1.2241163]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7747 (95% CI: [1.5486, 2.0455])
+Test MAE:  1.3358 (95% CI: [1.2245, 1.4462])
diff --git a/logs_hyperparameter/bindingdb/gat/gat_ecfp_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gat/gat_ecfp_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..11dc61dbdfac61c81e5fcef775258c2ac1183f85
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gat/gat_ecfp_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.5120676,0.05474511,1.2347857,0.053242885,1.7746966,1.5486429065465928,2.0454548835754394,1.3358259,1.224511170387268,1.4462348997592926
diff --git a/logs_hyperparameter/bindingdb/gat/gat_selfies_bindingdb_20250807_034517.txt b/logs_hyperparameter/bindingdb/gat/gat_selfies_bindingdb_20250807_034517.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ec85b242104ae8f5e9abb2b2718ba895df20f792
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gat/gat_selfies_bindingdb_20250807_034517.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5283, MAE: 1.2674
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4920, MAE: 1.2204
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4492, MAE: 1.1976
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5062, MAE: 1.2247
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.4635, MAE: 1.2226
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4878 ± 0.0285
+Unbiased Validation MAE:  1.2265 ± 0.0226
+VAL FOLD RMSEs: [1.5282543, 1.491987, 1.4492154, 1.50623, 1.4635013]
+VAL FOLD MAEs: [1.2673509, 1.2204257, 1.1975647, 1.2247156, 1.2225773]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7817 (95% CI: [1.5607, 2.0491])
+Test MAE:  1.3597 (95% CI: [1.2529, 1.4823])
diff --git a/logs_hyperparameter/bindingdb/gat/gat_selfies_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gat/gat_selfies_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..c515b3b7d7d01f3c0744963b16e88e21564e3e0a
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gat/gat_selfies_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4878376,0.028540961,1.2265269,0.022634098,1.7816975,1.5606752246618272,2.0491412580013275,1.359728,1.2528696984052659,1.4822619646787643
diff --git a/logs_hyperparameter/bindingdb/gat/gat_smiles_bindingdb_20250807_022659.txt b/logs_hyperparameter/bindingdb/gat/gat_smiles_bindingdb_20250807_022659.txt
new file mode 100644
index 0000000000000000000000000000000000000000..0ecae49956b03adb2d0b9c913e86123c967c46b2
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gat/gat_smiles_bindingdb_20250807_022659.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5261, MAE: 1.2592
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4928, MAE: 1.2250
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4538, MAE: 1.1990
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.5162, MAE: 1.2420
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.4679, MAE: 1.2229
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4913 ± 0.0275
+Unbiased Validation MAE:  1.2296 ± 0.0202
+VAL FOLD RMSEs: [1.5261068, 1.4928026, 1.4537531, 1.5161968, 1.4678531]
+VAL FOLD MAEs: [1.2592499, 1.2250473, 1.1989826, 1.2420312, 1.2228922]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7542 (95% CI: [1.5358, 2.0151])
+Test MAE:  1.3558 (95% CI: [1.2542, 1.4743])
diff --git a/logs_hyperparameter/bindingdb/gat/gat_smiles_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gat/gat_smiles_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..b47c1b8400baacbfd8cb82711319b06531ffccd0
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gat/gat_smiles_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4913424,0.027543219,1.2296407,0.020183122,1.754195,1.535837560892105,2.0150812566280365,1.3557671,1.2541976243257522,1.4743278205394745
diff --git a/logs_hyperparameter/bindingdb/gcn/gcn_ecfp_bindingdb_20250806_222738.txt b/logs_hyperparameter/bindingdb/gcn/gcn_ecfp_bindingdb_20250806_222738.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ac9b6bde67d0e44a20d947ef2b128b7b7f167a07
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gcn/gcn_ecfp_bindingdb_20250806_222738.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5861, MAE: 1.3031
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 1.4737, MAE: 1.1930
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4271, MAE: 1.1530
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5594, MAE: 1.2839
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4943, MAE: 1.2206
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.5081 ± 0.0577
+Unbiased Validation MAE:  1.2307 ± 0.0559
+VAL FOLD RMSEs: [1.5861493, 1.4737211, 1.4270978, 1.5593641, 1.4943413]
+VAL FOLD MAEs: [1.303138, 1.1929528, 1.1530348, 1.2838583, 1.2206385]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7620 (95% CI: [1.5127, 2.0372])
+Test MAE:  1.3219 (95% CI: [1.2180, 1.4427])
diff --git a/logs_hyperparameter/bindingdb/gcn/gcn_ecfp_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gcn/gcn_ecfp_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..b8d48e1505ed2c217f6d15f93e2582f3672f90e4
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gcn/gcn_ecfp_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.5081347,0.057710074,1.2307246,0.055912502,1.7620425,1.5126783490180968,2.03718324303627,1.3219182,1.2180155336856842,1.4426799565553665
diff --git a/logs_hyperparameter/bindingdb/gcn/gcn_selfies_bindingdb_20250806_211800.txt b/logs_hyperparameter/bindingdb/gcn/gcn_selfies_bindingdb_20250806_211800.txt
new file mode 100644
index 0000000000000000000000000000000000000000..87bf0975729a4902a489fde42ccd2f673c2c8bcf
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gcn/gcn_selfies_bindingdb_20250806_211800.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5336, MAE: 1.2671
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4875, MAE: 1.2176
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.4548, MAE: 1.2033
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5220, MAE: 1.2482
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4627, MAE: 1.2203
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4921 ± 0.0313
+Unbiased Validation MAE:  1.2313 ± 0.0231
+VAL FOLD RMSEs: [1.5335622, 1.4874831, 1.4547646, 1.5219878, 1.4626653]
+VAL FOLD MAEs: [1.2671185, 1.2175618, 1.2032896, 1.2482451, 1.2203304]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7696 (95% CI: [1.5361, 2.0330])
+Test MAE:  1.3592 (95% CI: [1.2507, 1.4725])
diff --git a/logs_hyperparameter/bindingdb/gcn/gcn_selfies_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gcn/gcn_selfies_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e69b08b384df727ed21308cc44838701b9aeeded
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gcn/gcn_selfies_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4920927,0.031285908,1.231309,0.023081375,1.7696327,1.5361118644475937,2.0329567790031433,1.3591579,1.2507229715585708,1.4725051909685134
diff --git a/logs_hyperparameter/bindingdb/gcn/gcn_smiles_bindingdb_20250806_191916.txt b/logs_hyperparameter/bindingdb/gcn/gcn_smiles_bindingdb_20250806_191916.txt
new file mode 100644
index 0000000000000000000000000000000000000000..eb96e9fb68fff9238f2154730484fd5d5824d10c
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gcn/gcn_smiles_bindingdb_20250806_191916.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5371, MAE: 1.2719
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4918, MAE: 1.2200
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4574, MAE: 1.2082
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5207, MAE: 1.2491
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.4658, MAE: 1.2213
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4946 ± 0.0307
+Unbiased Validation MAE:  1.2341 ± 0.0232
+VAL FOLD RMSEs: [1.5371219, 1.491795, 1.4574271, 1.5207254, 1.4658148]
+VAL FOLD MAEs: [1.2718537, 1.220011, 1.2082138, 1.2491114, 1.2213442]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.8236 (95% CI: [1.5621, 2.1125])
+Test MAE:  1.3737 (95% CI: [1.2646, 1.5067])
diff --git a/logs_hyperparameter/bindingdb/gcn/gcn_smiles_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gcn/gcn_smiles_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..7b7cc2f7b384446cf3e490621f733ad178c9d80a
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gcn/gcn_smiles_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4945768,0.030688496,1.2341068,0.023160256,1.8236055,1.56207395195961,2.1124946415424346,1.373664,1.2646095514297486,1.506677481532097
diff --git a/logs_hyperparameter/bindingdb/gin/gin_ecfp_bindingdb_20250807_012605.txt b/logs_hyperparameter/bindingdb/gin/gin_ecfp_bindingdb_20250807_012605.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b78aaac2d34e0d03b1beb51f77a9220316569785
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gin/gin_ecfp_bindingdb_20250807_012605.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5956, MAE: 1.3143
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4873, MAE: 1.2024
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.4983, MAE: 1.2634
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5597, MAE: 1.2823
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4598, MAE: 1.2049
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.5202 ± 0.0499
+Unbiased Validation MAE:  1.2534 ± 0.0438
+VAL FOLD RMSEs: [1.5956372, 1.4873174, 1.4983133, 1.5596871, 1.4598463]
+VAL FOLD MAEs: [1.3142992, 1.2023761, 1.2633641, 1.2822583, 1.2049341]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7825 (95% CI: [1.5482, 2.0640])
+Test MAE:  1.3536 (95% CI: [1.2437, 1.4708])
diff --git a/logs_hyperparameter/bindingdb/gin/gin_ecfp_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gin/gin_ecfp_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ae373773e8f8fcf3e3987d9d94b3d8cdae6e9846
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gin/gin_ecfp_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.5201603,0.049905635,1.2534463,0.043802205,1.7825253,1.5481907904148102,2.0640143573284147,1.3535985,1.2437149852514267,1.4707638442516326
diff --git a/logs_hyperparameter/bindingdb/gin/gin_selfies_bindingdb_20250807_002620.txt b/logs_hyperparameter/bindingdb/gin/gin_selfies_bindingdb_20250807_002620.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d8d7100e3b637dac1daac60425dacf11a007a861
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gin/gin_selfies_bindingdb_20250807_002620.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5372, MAE: 1.2712
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4884, MAE: 1.2204
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.4498, MAE: 1.1955
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5155, MAE: 1.2419
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4810, MAE: 1.2254
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4944 ± 0.0299
+Unbiased Validation MAE:  1.2309 ± 0.0251
+VAL FOLD RMSEs: [1.5371727, 1.4883924, 1.4498001, 1.5154599, 1.4809992]
+VAL FOLD MAEs: [1.2712324, 1.220368, 1.1955374, 1.2418671, 1.2254276]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7549 (95% CI: [1.5383, 2.0198])
+Test MAE:  1.3454 (95% CI: [1.2415, 1.4603])
diff --git a/logs_hyperparameter/bindingdb/gin/gin_selfies_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gin/gin_selfies_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a387fc9fbd4245e6e633a054af8ecaa0161cb7ca
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gin/gin_selfies_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.494365,0.029926026,1.2308866,0.025053363,1.7548525,1.5382527559995651,2.019793528318405,1.3453532,1.2414783656597137,1.4603008449077606
diff --git a/logs_hyperparameter/bindingdb/gin/gin_smiles_bindingdb_20250806_233513.txt b/logs_hyperparameter/bindingdb/gin/gin_smiles_bindingdb_20250806_233513.txt
new file mode 100644
index 0000000000000000000000000000000000000000..811e477cec26abe304d42e829c0ec7bf2453bdca
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gin/gin_smiles_bindingdb_20250806_233513.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5386, MAE: 1.2724
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4841, MAE: 1.2102
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4478, MAE: 1.1961
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5224, MAE: 1.2472
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4781, MAE: 1.2242
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4942 ± 0.0325
+Unbiased Validation MAE:  1.2300 ± 0.0271
+VAL FOLD RMSEs: [1.5385734, 1.4840797, 1.4478317, 1.5224414, 1.4781064]
+VAL FOLD MAEs: [1.27239, 1.2101815, 1.1960989, 1.2471735, 1.2242327]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7444 (95% CI: [1.5304, 2.0141])
+Test MAE:  1.3390 (95% CI: [1.2356, 1.4498])
diff --git a/logs_hyperparameter/bindingdb/gin/gin_smiles_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/gin/gin_smiles_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..fc45f09f246befc50c33e2bab06bc6de5a0e499d
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/gin/gin_smiles_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4942065,0.032490037,1.2300154,0.027081955,1.7444197,1.5304156213998794,2.0140842914581296,1.3389993,1.235577765107155,1.4498291999101638
diff --git a/logs_hyperparameter/bindingdb/polyatomic/polyatomic_polyatomic_bindingdb_20250806_190514.txt b/logs_hyperparameter/bindingdb/polyatomic/polyatomic_polyatomic_bindingdb_20250806_190514.txt
new file mode 100644
index 0000000000000000000000000000000000000000..da04a9ce9088e7d1bbef06530d5dd7a1e15817f0
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/polyatomic/polyatomic_polyatomic_bindingdb_20250806_190514.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5380, MAE: 1.2675
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4578, MAE: 1.1900
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4386, MAE: 1.1816
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.4881, MAE: 1.2082
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4713, MAE: 1.2093
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4787 ± 0.0338
+Unbiased Validation MAE:  1.2113 ± 0.0300
+VAL FOLD RMSEs: [1.5379897, 1.4577564, 1.4386023, 1.488085, 1.4712801]
+VAL FOLD MAEs: [1.2674835, 1.1899962, 1.1816412, 1.2082386, 1.2092552]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7714 (95% CI: [1.5514, 2.0351])
+Test MAE:  1.3648 (95% CI: [1.2580, 1.4743])
diff --git a/logs_hyperparameter/bindingdb/polyatomic/polyatomic_polyatomic_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/polyatomic/polyatomic_polyatomic_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cba231c3061c565f53faa95b2b9c0455cfa0ea23
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/polyatomic/polyatomic_polyatomic_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4787428,0.03377826,1.211323,0.030012084,1.7714031,1.5513714998960495,2.0350591421127318,1.3648127,1.2580497473478318,1.4743134200572967
diff --git a/logs_hyperparameter/bindingdb/sage/sage_ecfp_bindingdb_20250807_071730.txt b/logs_hyperparameter/bindingdb/sage/sage_ecfp_bindingdb_20250807_071730.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f61bcee8279f1ef74849113796daeb7684f188b4
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/sage/sage_ecfp_bindingdb_20250807_071730.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5857, MAE: 1.3032
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 1.4795, MAE: 1.2034
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.4468, MAE: 1.1864
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.5527, MAE: 1.2762
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4639, MAE: 1.2057
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.5057 ± 0.0539
+Unbiased Validation MAE:  1.2350 ± 0.0460
+VAL FOLD RMSEs: [1.5857314, 1.4794525, 1.4467543, 1.5527153, 1.4639254]
+VAL FOLD MAEs: [1.3032318, 1.2034056, 1.1864125, 1.2761855, 1.2057139]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7721 (95% CI: [1.5363, 2.0584])
+Test MAE:  1.3451 (95% CI: [1.2354, 1.4627])
diff --git a/logs_hyperparameter/bindingdb/sage/sage_ecfp_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/sage/sage_ecfp_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2473852fbd3bf5fe6f1fac3288bc0fd18ad7264a
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/sage/sage_ecfp_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.5057157,0.05389639,1.2349899,0.04597491,1.772139,1.5363477438688278,2.0583533227443693,1.3451282,1.235362818837166,1.46270210146904
diff --git a/logs_hyperparameter/bindingdb/sage/sage_selfies_bindingdb_20250807_063019.txt b/logs_hyperparameter/bindingdb/sage/sage_selfies_bindingdb_20250807_063019.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a84adf8035263a283a44ae32b3cb4fa268d96601
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/sage/sage_selfies_bindingdb_20250807_063019.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.5394, MAE: 1.2747
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 1.4918, MAE: 1.2213
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.4494, MAE: 1.2028
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5132, MAE: 1.2406
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.4725, MAE: 1.2285
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4933 ± 0.0312
+Unbiased Validation MAE:  1.2336 ± 0.0239
+VAL FOLD RMSEs: [1.5393915, 1.4918157, 1.4494269, 1.5131909, 1.4725237]
+VAL FOLD MAEs: [1.2747042, 1.2212694, 1.2027868, 1.240591, 1.2284663]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.9116 (95% CI: [1.5801, 2.3369])
+Test MAE:  1.3758 (95% CI: [1.2563, 1.4999])
diff --git a/logs_hyperparameter/bindingdb/sage/sage_selfies_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/sage/sage_selfies_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..24d20ff971bb4d02506557bbc35ba2aa5c0300f0
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/sage/sage_selfies_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4932697,0.031237086,1.2335637,0.023942754,1.911593,1.5801288306713104,2.3368979513645174,1.3758264,1.2563088655471801,1.499871453642845
diff --git a/logs_hyperparameter/bindingdb/sage/sage_smiles_bindingdb_20250807_055300.txt b/logs_hyperparameter/bindingdb/sage/sage_smiles_bindingdb_20250807_055300.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8aa0907aa3d2797015d2414dfd7a110a0c1f4c99
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/sage/sage_smiles_bindingdb_20250807_055300.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5398, MAE: 1.2744
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4874, MAE: 1.2178
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.4532, MAE: 1.2031
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5109, MAE: 1.2339
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.4746, MAE: 1.2301
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.4932 ± 0.0299
+Unbiased Validation MAE:  1.2319 ± 0.0238
+VAL FOLD RMSEs: [1.5398226, 1.4874203, 1.4532293, 1.5108744, 1.4746426]
+VAL FOLD MAEs: [1.2743918, 1.2177699, 1.2031285, 1.2339408, 1.2301431]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7873 (95% CI: [1.5615, 2.0522])
+Test MAE:  1.3814 (95% CI: [1.2756, 1.4967])
diff --git a/logs_hyperparameter/bindingdb/sage/sage_smiles_bindingdb_final_results.csv b/logs_hyperparameter/bindingdb/sage/sage_smiles_bindingdb_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..42a37c195cb75e73e05437588a28b56006dd3d46
--- /dev/null
+++ b/logs_hyperparameter/bindingdb/sage/sage_smiles_bindingdb_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.4931978,0.029871345,1.2318747,0.02383385,1.7872857,1.5615118205547334,2.052208167314529,1.3814352,1.2756493985652924,1.4966969937086105
diff --git a/logs_hyperparameter/boilingpoint/gat/gat_ecfp_boilingpoint_20250807_041819.txt b/logs_hyperparameter/boilingpoint/gat/gat_ecfp_boilingpoint_20250807_041819.txt
new file mode 100644
index 0000000000000000000000000000000000000000..45e6560219e39e990acbadb36e80a30fba6ef1f0
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gat/gat_ecfp_boilingpoint_20250807_041819.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 54.4090, MAE: 42.1878
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 55.7308, MAE: 42.9823
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 57.1239, MAE: 43.1118
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 57.0813, MAE: 43.0568
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 59.8101, MAE: 46.3310
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 56.8310 ± 1.7944
+Unbiased Validation MAE:  43.5339 ± 1.4385
+VAL FOLD RMSEs: [54.409046, 55.73082, 57.12386, 57.081303, 59.810085]
+VAL FOLD MAEs: [42.187794, 42.98228, 43.11179, 43.056786, 46.330982]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 53.2658 (95% CI: [48.8060, 57.8985])
+Test MAE:  40.3050 (95% CI: [36.9831, 43.5649])
diff --git a/logs_hyperparameter/boilingpoint/gat/gat_ecfp_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gat/gat_ecfp_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..50f73e0386b0d0011deedf0d865a0108d55efbfc
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gat/gat_ecfp_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+56.831017,1.7944149,43.533928,1.4384555,53.265842,48.80595426559448,57.89852228164673,40.30503,36.98313436508179,43.56492938995361
diff --git a/logs_hyperparameter/boilingpoint/gat/gat_selfies_boilingpoint_20250807_032303.txt b/logs_hyperparameter/boilingpoint/gat/gat_selfies_boilingpoint_20250807_032303.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e40749644e50c90b5f82a44b96d8ef10a76496e5
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gat/gat_selfies_boilingpoint_20250807_032303.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 55.4286, MAE: 42.2726
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 52.3458, MAE: 39.3588
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 56.5607, MAE: 41.2356
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 58.0873, MAE: 44.9281
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 55.5859, MAE: 43.4264
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 55.6016 ± 1.8830
+Unbiased Validation MAE:  42.2443 ± 1.8944
+VAL FOLD RMSEs: [55.42858, 52.345848, 56.560688, 58.087257, 55.585876]
+VAL FOLD MAEs: [42.27263, 39.35882, 41.235588, 44.92806, 43.426357]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 56.0483 (95% CI: [50.5977, 61.5451])
+Test MAE:  40.4771 (95% CI: [36.6391, 44.5185])
diff --git a/logs_hyperparameter/boilingpoint/gat/gat_selfies_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gat/gat_selfies_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..bac1bce8e751c5afbffd6bb1c7e32ba6563b7c26
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gat/gat_selfies_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+55.601646,1.8829999,42.244293,1.8944185,56.048344,50.597716903686525,61.5450740814209,40.477142,36.6391058921814,44.518538570404054
diff --git a/logs_hyperparameter/boilingpoint/gat/gat_smiles_boilingpoint_20250807_020055.txt b/logs_hyperparameter/boilingpoint/gat/gat_smiles_boilingpoint_20250807_020055.txt
new file mode 100644
index 0000000000000000000000000000000000000000..584f213afc15f6d4a20553c296788e30c7d45016
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gat/gat_smiles_boilingpoint_20250807_020055.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 55.2659, MAE: 42.3563
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 50.6227, MAE: 37.4347
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 58.1089, MAE: 43.0610
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 57.9011, MAE: 44.2164
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 54.3032, MAE: 39.6190
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 55.2403 ± 2.7390
+Unbiased Validation MAE:  41.3375 ± 2.4691
+VAL FOLD RMSEs: [55.26589, 50.62265, 58.10893, 57.901066, 54.303173]
+VAL FOLD MAEs: [42.35632, 37.43467, 43.061043, 44.21635, 39.619022]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 60.7778 (95% CI: [55.7451, 66.0148])
+Test MAE:  45.3334 (95% CI: [41.3389, 49.4235])
diff --git a/logs_hyperparameter/boilingpoint/gat/gat_smiles_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gat/gat_smiles_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e639ffd3f99f718002ba95cd2444b03c448290cd
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gat/gat_smiles_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+55.240337,2.7389872,41.33748,2.4690738,60.77779,55.74512529373169,66.01476764678955,45.33335,41.3388973236084,49.42347354888916
diff --git a/logs_hyperparameter/boilingpoint/gcn/gcn_ecfp_boilingpoint_20250806_215254.txt b/logs_hyperparameter/boilingpoint/gcn/gcn_ecfp_boilingpoint_20250806_215254.txt
new file mode 100644
index 0000000000000000000000000000000000000000..23d0fec782da84732e801d5a244d3595a5594929
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gcn/gcn_ecfp_boilingpoint_20250806_215254.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 54.9221, MAE: 41.9791
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 56.1294, MAE: 43.0491
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 57.4037, MAE: 43.1792
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 57.0560, MAE: 42.6860
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 59.5393, MAE: 45.6798
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 57.0101 ± 1.5290
+Unbiased Validation MAE:  43.3146 ± 1.2539
+VAL FOLD RMSEs: [54.92211, 56.129395, 57.403675, 57.055965, 59.53927]
+VAL FOLD MAEs: [41.979103, 43.04912, 43.179176, 42.68598, 45.679756]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 54.6144 (95% CI: [50.1747, 59.2226])
+Test MAE:  41.7490 (95% CI: [38.1903, 45.4990])
diff --git a/logs_hyperparameter/boilingpoint/gcn/gcn_ecfp_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gcn/gcn_ecfp_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cf9acd3b2109e04096b1f1d7004774ab166a223d
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gcn/gcn_ecfp_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+57.010082,1.528989,43.314625,1.2539135,54.614388,50.17465190887451,59.22256898880005,41.748993,38.190276336669925,45.49902229309082
diff --git a/logs_hyperparameter/boilingpoint/gcn/gcn_selfies_boilingpoint_20250806_200256.txt b/logs_hyperparameter/boilingpoint/gcn/gcn_selfies_boilingpoint_20250806_200256.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8fabd27ee4adcc6f619d9a097034446fc65a895e
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gcn/gcn_selfies_boilingpoint_20250806_200256.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 61.2025, MAE: 47.9530
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 60.4286, MAE: 46.6123
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 63.5122, MAE: 47.7735
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 62.6595, MAE: 48.5019
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 58.1984, MAE: 45.6311
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 61.2002 ± 1.8483
+Unbiased Validation MAE:  47.2943 ± 1.0347
+VAL FOLD RMSEs: [61.20251, 60.428585, 63.512154, 62.659496, 58.198395]
+VAL FOLD MAEs: [47.953003, 46.612297, 47.773464, 48.501892, 45.631065]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 62.3818 (95% CI: [57.0474, 67.6341])
+Test MAE:  46.8433 (95% CI: [42.8453, 51.1885])
diff --git a/logs_hyperparameter/boilingpoint/gcn/gcn_selfies_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gcn/gcn_selfies_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..b5519b8781579503cb6218b4445f07c9a739f45b
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gcn/gcn_selfies_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+61.200233,1.8482914,47.294342,1.0347216,62.381813,57.0474347114563,67.63406925201416,46.843258,42.84530420303345,51.1885269165039
diff --git a/logs_hyperparameter/boilingpoint/gcn/gcn_smiles_boilingpoint_20250806_162743.txt b/logs_hyperparameter/boilingpoint/gcn/gcn_smiles_boilingpoint_20250806_162743.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e5c8814005fe3e4cbdd979f62c88d6b371790986
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gcn/gcn_smiles_boilingpoint_20250806_162743.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 62.5434, MAE: 49.0219
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 60.3031, MAE: 46.8175
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 62.0810, MAE: 46.0266
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 63.1632, MAE: 49.2908
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 59.8387, MAE: 47.1517
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 61.5859 ± 1.2922
+Unbiased Validation MAE:  47.6617 ± 1.2768
+VAL FOLD RMSEs: [62.54344, 60.303097, 62.081013, 63.16325, 59.838676]
+VAL FOLD MAEs: [49.02189, 46.8175, 46.02655, 49.290844, 47.151695]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 59.0358 (95% CI: [54.1297, 63.8984])
+Test MAE:  43.9269 (95% CI: [40.0583, 47.6376])
diff --git a/logs_hyperparameter/boilingpoint/gcn/gcn_smiles_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gcn/gcn_smiles_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..80ae736f82d19b74b5637b3f7e4efd601e15dd7d
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gcn/gcn_smiles_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+61.585896,1.2921633,47.661694,1.2767705,59.035835,54.12967185974121,63.898391532897946,43.92686,40.058342933654785,47.63761415481567
diff --git a/logs_hyperparameter/boilingpoint/gin/gin_ecfp_boilingpoint_20250807_005911.txt b/logs_hyperparameter/boilingpoint/gin/gin_ecfp_boilingpoint_20250807_005911.txt
new file mode 100644
index 0000000000000000000000000000000000000000..eddad5ced91b8c18a8d89bbd3cca0ce9a760fc14
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gin/gin_ecfp_boilingpoint_20250807_005911.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 56.0018, MAE: 42.8022
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 58.9148, MAE: 46.0053
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 59.4584, MAE: 45.4088
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 57.9097, MAE: 43.0641
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 61.4369, MAE: 48.2083
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 58.7443 ± 1.7892
+Unbiased Validation MAE:  45.0977 ± 2.0001
+VAL FOLD RMSEs: [56.001797, 58.914806, 59.458374, 57.90971, 61.436855]
+VAL FOLD MAEs: [42.802177, 46.005306, 45.408836, 43.064068, 48.20832]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 57.3836 (95% CI: [52.2475, 62.3235])
+Test MAE:  43.2205 (95% CI: [39.6084, 46.9656])
diff --git a/logs_hyperparameter/boilingpoint/gin/gin_ecfp_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gin/gin_ecfp_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4f229e94da02251674acb4f95917cf893be99230
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gin/gin_ecfp_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+58.744305,1.7892284,45.09774,2.0000799,57.383583,52.247502136230466,62.323451137542726,43.220516,39.60842390060425,46.96560859680176
diff --git a/logs_hyperparameter/boilingpoint/gin/gin_selfies_boilingpoint_20250806_235339.txt b/logs_hyperparameter/boilingpoint/gin/gin_selfies_boilingpoint_20250806_235339.txt
new file mode 100644
index 0000000000000000000000000000000000000000..de78179a5bac222575b8ed3d87f316ceed657a5d
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gin/gin_selfies_boilingpoint_20250806_235339.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 60.0402, MAE: 46.2074
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 58.0718, MAE: 43.9157
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 58.5460, MAE: 43.6905
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 59.0030, MAE: 44.9703
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 57.4851, MAE: 43.7151
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 58.6292 ± 0.8669
+Unbiased Validation MAE:  44.4998 ± 0.9746
+VAL FOLD RMSEs: [60.04024, 58.07177, 58.545975, 59.00296, 57.485104]
+VAL FOLD MAEs: [46.207417, 43.915707, 43.690506, 44.97028, 43.7151]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 57.8796 (95% CI: [53.1832, 62.8975])
+Test MAE:  42.4452 (95% CI: [38.6345, 46.2482])
diff --git a/logs_hyperparameter/boilingpoint/gin/gin_selfies_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gin/gin_selfies_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..40ae90a0a516391cf420b2b3f14ad0b8b372da5a
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gin/gin_selfies_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+58.62921,0.8668732,44.4998,0.9745956,57.8796,53.1832480430603,62.897465229034424,42.445194,38.63452405929566,46.24818019866943
diff --git a/logs_hyperparameter/boilingpoint/gin/gin_smiles_boilingpoint_20250806_230437.txt b/logs_hyperparameter/boilingpoint/gin/gin_smiles_boilingpoint_20250806_230437.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e214021be3c0e1e91d74945e804db546abbf3542
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gin/gin_smiles_boilingpoint_20250806_230437.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 59.4847, MAE: 45.7614
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 63.4225, MAE: 48.2323
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 58.2794, MAE: 43.1165
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 58.6120, MAE: 46.2580
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 56.6100, MAE: 42.8093
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 59.2817 ± 2.2706
+Unbiased Validation MAE:  45.2355 ± 2.0337
+VAL FOLD RMSEs: [59.484688, 63.422462, 58.279392, 58.612, 56.610012]
+VAL FOLD MAEs: [45.761383, 48.232254, 43.11647, 46.257973, 42.809254]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 57.1613 (95% CI: [52.0397, 61.9523])
+Test MAE:  42.1928 (95% CI: [38.5232, 46.0849])
diff --git a/logs_hyperparameter/boilingpoint/gin/gin_smiles_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/gin/gin_smiles_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1626e58da238b28d976b167ae1e27e9688292a8d
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/gin/gin_smiles_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+59.281708,2.2706015,45.235466,2.0336912,57.16127,52.03966951370239,61.95229043960571,42.192806,38.523158168792726,46.084850215911864
diff --git a/logs_hyperparameter/boilingpoint/polyatomic/polyatomic_polyatomic_boilingpoint_20250807_084023.txt b/logs_hyperparameter/boilingpoint/polyatomic/polyatomic_polyatomic_boilingpoint_20250807_084023.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3a50d405c5ff215d9bba8e084028200b7a9ab818
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/polyatomic/polyatomic_polyatomic_boilingpoint_20250807_084023.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 44.9624, MAE: 32.6128
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 49.3224, MAE: 35.7891
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 52.2364, MAE: 35.8812
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0008288862807735003, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 50.4970, MAE: 32.8064
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0008303524274307721, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 48.4271, MAE: 32.3772
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 49.0891 ± 2.4253
+Unbiased Validation MAE:  33.8933 ± 1.5915
+VAL FOLD RMSEs: [44.96242, 49.322365, 52.236427, 50.49704, 48.42714]
+VAL FOLD MAEs: [32.612843, 35.78907, 35.881187, 32.806404, 32.377193]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 50.6351 (95% CI: [44.4785, 57.4178])
+Test MAE:  33.2604 (95% CI: [29.7402, 37.1187])
diff --git a/logs_hyperparameter/boilingpoint/polyatomic/polyatomic_polyatomic_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/polyatomic/polyatomic_polyatomic_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9920fd556a65a248e42f41d70a402104dd449101
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/polyatomic/polyatomic_polyatomic_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+49.089077,2.4252853,33.89334,1.5915486,50.635094,44.47852420806885,57.41776266098022,33.260437,29.740178394317628,37.11869220733642
diff --git a/logs_hyperparameter/boilingpoint/sage/sage_ecfp_boilingpoint_20250807_065228.txt b/logs_hyperparameter/boilingpoint/sage/sage_ecfp_boilingpoint_20250807_065228.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c57634f1c40adae70deca721b903687dfd0f6424
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/sage/sage_ecfp_boilingpoint_20250807_065228.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 55.4048, MAE: 42.6514
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 56.5306, MAE: 43.4503
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 57.8703, MAE: 43.7115
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 56.8904, MAE: 43.4473
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 59.1082, MAE: 45.3093
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 57.1609 ± 1.2530
+Unbiased Validation MAE:  43.7140 ± 0.8735
+VAL FOLD RMSEs: [55.404804, 56.530598, 57.870255, 56.890423, 59.10821]
+VAL FOLD MAEs: [42.651375, 43.450344, 43.711514, 43.447273, 45.309288]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 55.2449 (95% CI: [50.9979, 59.8509])
+Test MAE:  42.1964 (95% CI: [38.8545, 45.7118])
diff --git a/logs_hyperparameter/boilingpoint/sage/sage_ecfp_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/sage/sage_ecfp_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e1a9097c2827d07ea306adf7a7d94bd74e1ac34e
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/sage/sage_ecfp_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+57.16086,1.2529578,43.71396,0.8734735,55.244877,50.99788312911987,59.8508861541748,42.196377,38.854457473754884,45.71182737350464
diff --git a/logs_hyperparameter/boilingpoint/sage/sage_selfies_boilingpoint_20250807_061735.txt b/logs_hyperparameter/boilingpoint/sage/sage_selfies_boilingpoint_20250807_061735.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8c3f695ec91dba1068a4a7fd6b544c7f8c799a1f
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/sage/sage_selfies_boilingpoint_20250807_061735.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 55.2736, MAE: 41.9118
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 51.7395, MAE: 39.2856
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 58.2735, MAE: 44.0310
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 53.1994, MAE: 39.5290
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 53.2396, MAE: 39.9818
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 54.3451 ± 2.2636
+Unbiased Validation MAE:  40.9479 ± 1.7969
+VAL FOLD RMSEs: [55.273643, 51.739475, 58.273487, 53.199425, 53.239635]
+VAL FOLD MAEs: [41.91183, 39.28564, 44.03103, 39.528954, 39.981823]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 53.0400 (95% CI: [47.6509, 59.1403])
+Test MAE:  37.4580 (95% CI: [33.8000, 40.9812])
diff --git a/logs_hyperparameter/boilingpoint/sage/sage_selfies_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/sage/sage_selfies_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..68b96326df4b0ea2db885f89dc82ddf323d74628
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/sage/sage_selfies_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+54.34513,2.2635512,40.947853,1.7969232,53.040047,47.65094861984253,59.14033136367798,37.457996,33.80003128051758,40.98119983673096
diff --git a/logs_hyperparameter/boilingpoint/sage/sage_smiles_boilingpoint_20250807_053033.txt b/logs_hyperparameter/boilingpoint/sage/sage_smiles_boilingpoint_20250807_053033.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c49b7b81044154fa461c66a519d9782e0c7570be
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/sage/sage_smiles_boilingpoint_20250807_053033.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 57.9135, MAE: 43.7758
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 48.8282, MAE: 36.0385
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 58.1919, MAE: 43.3961
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 55.0623, MAE: 40.7055
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 51.4227, MAE: 37.5390
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 54.2837 ± 3.6607
+Unbiased Validation MAE:  40.2910 ± 3.0859
+VAL FOLD RMSEs: [57.913513, 48.828194, 58.191944, 55.062294, 51.422695]
+VAL FOLD MAEs: [43.77578, 36.038464, 43.39607, 40.705544, 37.538982]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 53.0105 (95% CI: [47.5086, 58.6872])
+Test MAE:  36.5634 (95% CI: [32.8283, 40.2876])
diff --git a/logs_hyperparameter/boilingpoint/sage/sage_smiles_boilingpoint_final_results.csv b/logs_hyperparameter/boilingpoint/sage/sage_smiles_boilingpoint_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f62d66f1fa0dcdceafdd6d70968d40ff41ae9dad
--- /dev/null
+++ b/logs_hyperparameter/boilingpoint/sage/sage_smiles_boilingpoint_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+54.28373,3.660711,40.29097,3.0859246,53.01054,47.50855779647827,58.68716316223144,36.5634,32.82834196090698,40.28756132125854
diff --git a/logs_hyperparameter/esol/gat/gat_ecfp_esol_20250807_035425.txt b/logs_hyperparameter/esol/gat/gat_ecfp_esol_20250807_035425.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4f77f053194de950c03ddad472f07b0b949de904
--- /dev/null
+++ b/logs_hyperparameter/esol/gat/gat_ecfp_esol_20250807_035425.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0956, MAE: 0.8342
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.2767, MAE: 0.9453
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.2117, MAE: 0.9380
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.2808, MAE: 0.9858
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.2637, MAE: 0.9434
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.2257 ± 0.0696
+Unbiased Validation MAE:  0.9293 ± 0.0505
+VAL FOLD RMSEs: [1.0955936, 1.2766641, 1.211735, 1.280819, 1.2637357]
+VAL FOLD MAEs: [0.83423984, 0.94528604, 0.9380378, 0.98581696, 0.94336104]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1727 (95% CI: [1.0371, 1.2971])
+Test MAE:  0.8795 (95% CI: [0.7751, 0.9873])
diff --git a/logs_hyperparameter/esol/gat/gat_ecfp_esol_final_results.csv b/logs_hyperparameter/esol/gat/gat_ecfp_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..86ffc46191bdd9d0a0d03f49f5d5b0605a64c5fc
--- /dev/null
+++ b/logs_hyperparameter/esol/gat/gat_ecfp_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.2257096,0.069577105,0.92934835,0.050517727,1.1727425,1.0371442258358001,1.2971396148204803,0.87948644,0.7750797539949417,0.9873339846730232
diff --git a/logs_hyperparameter/esol/gat/gat_selfies_esol_20250807_024705.txt b/logs_hyperparameter/esol/gat/gat_selfies_esol_20250807_024705.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b136e9b24ae361d141a92bfa35c184744b7610e3
--- /dev/null
+++ b/logs_hyperparameter/esol/gat/gat_selfies_esol_20250807_024705.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0130, MAE: 0.8001
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.3669, MAE: 1.0464
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.2047, MAE: 0.9134
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.1625, MAE: 0.8961
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1048, MAE: 0.8533
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.1704 ± 0.1174
+Unbiased Validation MAE:  0.9019 ± 0.0822
+VAL FOLD RMSEs: [1.012987, 1.3668803, 1.2046516, 1.1624877, 1.1047916]
+VAL FOLD MAEs: [0.80006975, 1.0464221, 0.91336095, 0.8961487, 0.85332394]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.9850 (95% CI: [0.8682, 1.1097])
+Test MAE:  0.7440 (95% CI: [0.6561, 0.8341])
diff --git a/logs_hyperparameter/esol/gat/gat_selfies_esol_final_results.csv b/logs_hyperparameter/esol/gat/gat_selfies_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..13f0ca3fb838a3764a4766d01add2c941ea7eb60
--- /dev/null
+++ b/logs_hyperparameter/esol/gat/gat_selfies_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.1703596,0.11740833,0.9018651,0.082195014,0.9849942,0.8681845411658287,1.109735968708992,0.74402577,0.6561006113886834,0.8340629562735558
diff --git a/logs_hyperparameter/esol/gat/gat_smiles_esol_20250807_013123.txt b/logs_hyperparameter/esol/gat/gat_smiles_esol_20250807_013123.txt
new file mode 100644
index 0000000000000000000000000000000000000000..875b1faf30ce4c8c648b978e40c64ce783f0a1c4
--- /dev/null
+++ b/logs_hyperparameter/esol/gat/gat_smiles_esol_20250807_013123.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.8918, MAE: 0.7113
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.2833, MAE: 0.9736
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.1070, MAE: 0.8682
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.0591, MAE: 0.7937
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.0824, MAE: 0.8248
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0847 ± 0.1247
+Unbiased Validation MAE:  0.8343 ± 0.0865
+VAL FOLD RMSEs: [0.89180523, 1.2832943, 1.1070185, 1.0591129, 1.0823991]
+VAL FOLD MAEs: [0.7113257, 0.97364956, 0.8681888, 0.7936739, 0.8248111]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1397 (95% CI: [1.0201, 1.2604])
+Test MAE:  0.8710 (95% CI: [0.7820, 0.9707])
diff --git a/logs_hyperparameter/esol/gat/gat_smiles_esol_final_results.csv b/logs_hyperparameter/esol/gat/gat_smiles_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f486ba114833fb1620c72d4b5a9bac0e3675882a
--- /dev/null
+++ b/logs_hyperparameter/esol/gat/gat_smiles_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.084726,0.124744706,0.8343298,0.08652161,1.1396955,1.0200696140527725,1.2604074388742448,0.87104344,0.7819629177451134,0.9706986114382744
diff --git a/logs_hyperparameter/esol/gcn/gcn_ecfp_esol_20250806_213639.txt b/logs_hyperparameter/esol/gcn/gcn_ecfp_esol_20250806_213639.txt
new file mode 100644
index 0000000000000000000000000000000000000000..672f08b2caba269828c62f961ac54ca8b1ca0ae5
--- /dev/null
+++ b/logs_hyperparameter/esol/gcn/gcn_ecfp_esol_20250806_213639.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.1099, MAE: 0.8387
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.2666, MAE: 0.9475
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.2447, MAE: 0.9710
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.2549, MAE: 0.9610
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.2413, MAE: 0.9430
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.2235 ± 0.0575
+Unbiased Validation MAE:  0.9322 ± 0.0478
+VAL FOLD RMSEs: [1.1099247, 1.2665595, 1.2446508, 1.2549481, 1.2413471]
+VAL FOLD MAEs: [0.8387399, 0.94746375, 0.97100914, 0.96098024, 0.94302315]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1710 (95% CI: [1.0527, 1.2972])
+Test MAE:  0.8882 (95% CI: [0.7936, 0.9861])
diff --git a/logs_hyperparameter/esol/gcn/gcn_ecfp_esol_final_results.csv b/logs_hyperparameter/esol/gcn/gcn_ecfp_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9df7b122a2250cc2759bab34c7a6cd5c76d502f0
--- /dev/null
+++ b/logs_hyperparameter/esol/gcn/gcn_ecfp_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.2234862,0.057460133,0.93224317,0.047789868,1.1709992,1.0527043491601944,1.2972006440162658,0.88821757,0.7935711681842804,0.9860577195882797
diff --git a/logs_hyperparameter/esol/gcn/gcn_selfies_esol_20250806_193030.txt b/logs_hyperparameter/esol/gcn/gcn_selfies_esol_20250806_193030.txt
new file mode 100644
index 0000000000000000000000000000000000000000..335a8777df6f16a90ce11afd741335f017b4ded9
--- /dev/null
+++ b/logs_hyperparameter/esol/gcn/gcn_selfies_esol_20250806_193030.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.1152, MAE: 0.8787
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.3925, MAE: 1.0492
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.3149, MAE: 1.0467
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.3943, MAE: 1.0444
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1762, MAE: 0.8669
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.2786 ± 0.1139
+Unbiased Validation MAE:  0.9772 ± 0.0853
+VAL FOLD RMSEs: [1.1151705, 1.3924754, 1.3148535, 1.3942686, 1.1761895]
+VAL FOLD MAEs: [0.87868625, 1.0492274, 1.0467249, 1.0443875, 0.8669203]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.2749 (95% CI: [1.1171, 1.4231])
+Test MAE:  0.9486 (95% CI: [0.8418, 1.0564])
diff --git a/logs_hyperparameter/esol/gcn/gcn_selfies_esol_final_results.csv b/logs_hyperparameter/esol/gcn/gcn_selfies_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a9283fdbfcdce5a4569c4bea0aaf1231c0c1bd61
--- /dev/null
+++ b/logs_hyperparameter/esol/gcn/gcn_selfies_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.2785914,0.113893166,0.97718924,0.08532571,1.274919,1.1171263486146927,1.4231246769428254,0.9486296,0.8417802855372429,1.0563817232847215
diff --git a/logs_hyperparameter/esol/gcn/gcn_smiles_esol_20250806_155509.txt b/logs_hyperparameter/esol/gcn/gcn_smiles_esol_20250806_155509.txt
new file mode 100644
index 0000000000000000000000000000000000000000..48566ade27ee5ba60258a00fd5e6148feaeeffd3
--- /dev/null
+++ b/logs_hyperparameter/esol/gcn/gcn_smiles_esol_20250806_155509.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.1598, MAE: 0.9201
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.5494, MAE: 1.1934
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.0428, MAE: 0.8302
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.2783, MAE: 0.9618
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1696, MAE: 0.8839
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.2400 ± 0.1717
+Unbiased Validation MAE:  0.9579 ± 0.1254
+VAL FOLD RMSEs: [1.1598195, 1.5493898, 1.0428247, 1.2782555, 1.1695782]
+VAL FOLD MAEs: [0.92014915, 1.193356, 0.83022594, 0.96179456, 0.883861]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.2969 (95% CI: [1.1333, 1.4714])
+Test MAE:  0.9465 (95% CI: [0.8357, 1.0615])
diff --git a/logs_hyperparameter/esol/gcn/gcn_smiles_esol_final_results.csv b/logs_hyperparameter/esol/gcn/gcn_smiles_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..37c09f9cc0b7fa1ada814f147cbf25a32abfae62
--- /dev/null
+++ b/logs_hyperparameter/esol/gcn/gcn_smiles_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.2399735,0.17172755,0.95787734,0.1254291,1.2969111,1.133328714966774,1.4713991671800613,0.94647545,0.8356901213526726,1.0614635705947875
diff --git a/logs_hyperparameter/esol/gin/gin_ecfp_esol_20250807_003722.txt b/logs_hyperparameter/esol/gin/gin_ecfp_esol_20250807_003722.txt
new file mode 100644
index 0000000000000000000000000000000000000000..be4791ca825135e5f904091a21c23ed5dfc2be70
--- /dev/null
+++ b/logs_hyperparameter/esol/gin/gin_ecfp_esol_20250807_003722.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0564, MAE: 0.8224
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.1970, MAE: 0.8908
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.1588, MAE: 0.8720
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.1731, MAE: 0.9070
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1922, MAE: 0.8988
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.1555 ± 0.0514
+Unbiased Validation MAE:  0.8782 ± 0.0302
+VAL FOLD RMSEs: [1.0563703, 1.1969724, 1.1588433, 1.1730788, 1.1921836]
+VAL FOLD MAEs: [0.8224449, 0.89083415, 0.8720074, 0.906967, 0.8987576]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1065 (95% CI: [0.9911, 1.2294])
+Test MAE:  0.8503 (95% CI: [0.7595, 0.9420])
diff --git a/logs_hyperparameter/esol/gin/gin_ecfp_esol_final_results.csv b/logs_hyperparameter/esol/gin/gin_ecfp_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..aad3f836acd17bd74d3a1044c01d41ab58ebb005
--- /dev/null
+++ b/logs_hyperparameter/esol/gin/gin_ecfp_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.1554897,0.051405333,0.87820214,0.030188583,1.1065212,0.9910676315426826,1.229444435238838,0.8502788,0.7594864636659622,0.9420430347323417
diff --git a/logs_hyperparameter/esol/gin/gin_selfies_esol_20250806_234212.txt b/logs_hyperparameter/esol/gin/gin_selfies_esol_20250806_234212.txt
new file mode 100644
index 0000000000000000000000000000000000000000..04fc63ca68b6788eb5d622117cb24a76420f9996
--- /dev/null
+++ b/logs_hyperparameter/esol/gin/gin_selfies_esol_20250806_234212.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0540, MAE: 0.8026
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4066, MAE: 1.0617
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.1787, MAE: 0.9025
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.4919, MAE: 1.1372
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1045, MAE: 0.7936
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.2471 ± 0.1719
+Unbiased Validation MAE:  0.9395 ± 0.1381
+VAL FOLD RMSEs: [1.053951, 1.4065511, 1.1787022, 1.4919145, 1.1045294]
+VAL FOLD MAEs: [0.80259055, 1.0617265, 0.9025328, 1.1372406, 0.79364115]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.3939 (95% CI: [1.2072, 1.5854])
+Test MAE:  0.9986 (95% CI: [0.8773, 1.1236])
diff --git a/logs_hyperparameter/esol/gin/gin_selfies_esol_final_results.csv b/logs_hyperparameter/esol/gin/gin_selfies_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..322b5d84527ca7e40f5f3cde5844dac41f015202
--- /dev/null
+++ b/logs_hyperparameter/esol/gin/gin_selfies_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.2471297,0.17185457,0.9395463,0.13814937,1.3938813,1.2071673542261123,1.5854190587997437,0.99855083,0.8772710293531418,1.123569330573082
diff --git a/logs_hyperparameter/esol/gin/gin_smiles_esol_20250806_224510.txt b/logs_hyperparameter/esol/gin/gin_smiles_esol_20250806_224510.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9a4b90d085eed5a2e2a6267e8dd9e6140466a96b
--- /dev/null
+++ b/logs_hyperparameter/esol/gin/gin_smiles_esol_20250806_224510.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.1077, MAE: 0.8774
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.3252, MAE: 0.9976
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.1755, MAE: 0.9135
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.2509, MAE: 0.9532
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1185, MAE: 0.7977
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.1956 ± 0.0824
+Unbiased Validation MAE:  0.9079 ± 0.0681
+VAL FOLD RMSEs: [1.107694, 1.3252425, 1.1754986, 1.2509443, 1.1185027]
+VAL FOLD MAEs: [0.87740535, 0.99762267, 0.9135071, 0.953234, 0.7976966]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.3372 (95% CI: [1.1833, 1.4974])
+Test MAE:  0.9960 (95% CI: [0.8799, 1.1137])
diff --git a/logs_hyperparameter/esol/gin/gin_smiles_esol_final_results.csv b/logs_hyperparameter/esol/gin/gin_smiles_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..0592190ff83b162b8e34a732c7414278a098fb51
--- /dev/null
+++ b/logs_hyperparameter/esol/gin/gin_smiles_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.1955764,0.08239622,0.9078932,0.068134405,1.3372297,1.183308881521225,1.4973589628934858,0.9960031,0.8798676863312721,1.1137097030878067
diff --git a/logs_hyperparameter/esol/polyatomic/polyatomic_polyatomic_esol_20250806_164250.txt b/logs_hyperparameter/esol/polyatomic/polyatomic_polyatomic_esol_20250806_164250.txt
new file mode 100644
index 0000000000000000000000000000000000000000..67095c7bc687b6817868fe9dc46a754c86462d28
--- /dev/null
+++ b/logs_hyperparameter/esol/polyatomic/polyatomic_polyatomic_esol_20250806_164250.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.6407, MAE: 0.4643
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7282, MAE: 0.5329
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.6542, MAE: 0.4921
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.6792, MAE: 0.5235
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.7010, MAE: 0.5293
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.6807 ± 0.0315
+Unbiased Validation MAE:  0.5084 ± 0.0264
+VAL FOLD RMSEs: [0.64070433, 0.7281794, 0.6542352, 0.6791948, 0.7009942]
+VAL FOLD MAEs: [0.46425894, 0.53287125, 0.49209586, 0.52349097, 0.52926]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.8291 (95% CI: [0.6948, 0.9908])
+Test MAE:  0.5928 (95% CI: [0.5230, 0.6683])
diff --git a/logs_hyperparameter/esol/polyatomic/polyatomic_polyatomic_esol_final_results.csv b/logs_hyperparameter/esol/polyatomic/polyatomic_polyatomic_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..9c0dc23ce967f0f86b70f931c6af327386ae8033
--- /dev/null
+++ b/logs_hyperparameter/esol/polyatomic/polyatomic_polyatomic_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.6806616,0.031522833,0.5083954,0.026366554,0.8290681,0.6948435366153717,0.9907772034406662,0.59278077,0.5230290323495865,0.6683276146650314
diff --git a/logs_hyperparameter/esol/sage/sage_ecfp_esol_20250807_063402.txt b/logs_hyperparameter/esol/sage/sage_ecfp_esol_20250807_063402.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ea03dac695a86d102e5b74a41f879d94388397de
--- /dev/null
+++ b/logs_hyperparameter/esol/sage/sage_ecfp_esol_20250807_063402.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0736, MAE: 0.8145
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 1.2766, MAE: 0.9486
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.2121, MAE: 0.9125
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.2688, MAE: 0.9749
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.2603, MAE: 0.9595
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.2183 ± 0.0757
+Unbiased Validation MAE:  0.9220 ± 0.0575
+VAL FOLD RMSEs: [1.0736184, 1.2765619, 1.2121183, 1.2687736, 1.2603368]
+VAL FOLD MAEs: [0.8144865, 0.9485978, 0.91251653, 0.9748641, 0.9594727]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1867 (95% CI: [1.0708, 1.3058])
+Test MAE:  0.8964 (95% CI: [0.7936, 1.0017])
diff --git a/logs_hyperparameter/esol/sage/sage_ecfp_esol_final_results.csv b/logs_hyperparameter/esol/sage/sage_ecfp_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5eba672746bf787ced2f7d3f5aee5afd18d9e94b
--- /dev/null
+++ b/logs_hyperparameter/esol/sage/sage_ecfp_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.2182817,0.0757365,0.92198753,0.0575419,1.1867028,1.070798045396805,1.3058079957962037,0.89644253,0.7935509786009789,1.0016635686159132
diff --git a/logs_hyperparameter/esol/sage/sage_selfies_esol_20250807_055509.txt b/logs_hyperparameter/esol/sage/sage_selfies_esol_20250807_055509.txt
new file mode 100644
index 0000000000000000000000000000000000000000..574591400e5a1564a65863629ebd1f39a254e93c
--- /dev/null
+++ b/logs_hyperparameter/esol/sage/sage_selfies_esol_20250807_055509.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.9425, MAE: 0.7282
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.1267, MAE: 0.8618
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.0795, MAE: 0.8564
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.2176, MAE: 0.8787
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.9062, MAE: 0.6841
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0545 ± 0.1157
+Unbiased Validation MAE:  0.8018 ± 0.0797
+VAL FOLD RMSEs: [0.94250053, 1.126744, 1.0795038, 1.2175982, 0.9061735]
+VAL FOLD MAEs: [0.72816056, 0.8617631, 0.85643065, 0.8786591, 0.68407273]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.9969 (95% CI: [0.8815, 1.1241])
+Test MAE:  0.7463 (95% CI: [0.6685, 0.8358])
diff --git a/logs_hyperparameter/esol/sage/sage_selfies_esol_final_results.csv b/logs_hyperparameter/esol/sage/sage_selfies_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..06f906f18b043798820c8094035cf53d3048f59a
--- /dev/null
+++ b/logs_hyperparameter/esol/sage/sage_selfies_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.054504,0.11574976,0.8018173,0.07971183,0.99694556,0.8814633339643478,1.12407266497612,0.74625367,0.6684502378106117,0.8358007594943047
diff --git a/logs_hyperparameter/esol/sage/sage_smiles_esol_20250807_050327.txt b/logs_hyperparameter/esol/sage/sage_smiles_esol_20250807_050327.txt
new file mode 100644
index 0000000000000000000000000000000000000000..07654a1a0e18f9b3c4349ce44a66461ff706c52c
--- /dev/null
+++ b/logs_hyperparameter/esol/sage/sage_smiles_esol_20250807_050327.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.9168, MAE: 0.6990
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.2088, MAE: 0.9213
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.9770, MAE: 0.7780
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.1810, MAE: 0.8846
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.0589, MAE: 0.8101
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0685 ± 0.1130
+Unbiased Validation MAE:  0.8186 ± 0.0786
+VAL FOLD RMSEs: [0.9167784, 1.2088169, 0.9769964, 1.1809964, 1.0588653]
+VAL FOLD MAEs: [0.69899046, 0.92125136, 0.7780215, 0.8845886, 0.8101361]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0887 (95% CI: [0.9563, 1.2323])
+Test MAE:  0.8138 (95% CI: [0.7225, 0.9110])
diff --git a/logs_hyperparameter/esol/sage/sage_smiles_esol_final_results.csv b/logs_hyperparameter/esol/sage/sage_smiles_esol_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..79050694abe321c0056618e64f15c6812f38690b
--- /dev/null
+++ b/logs_hyperparameter/esol/sage/sage_smiles_esol_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0684907,0.11298624,0.8185976,0.07863395,1.0887176,0.9563103124499321,1.2323233515024186,0.8137771,0.7225208789110183,0.9109762698411942
diff --git a/logs_hyperparameter/freesolv/gat/gat_ecfp_freesolv_20250807_035653.txt b/logs_hyperparameter/freesolv/gat/gat_ecfp_freesolv_20250807_035653.txt
new file mode 100644
index 0000000000000000000000000000000000000000..67babd2c1bc30af2df918eed3fff9350b06eec50
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gat/gat_ecfp_freesolv_20250807_035653.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.2127, MAE: 1.5927
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.2458, MAE: 1.3054
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.9295, MAE: 1.2238
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.6327, MAE: 1.2448
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.8799, MAE: 1.2514
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.9801 ± 0.2271
+Unbiased Validation MAE:  1.3236 ± 0.1372
+VAL FOLD RMSEs: [2.2126997, 2.2457836, 1.9294776, 1.6327468, 1.8798636]
+VAL FOLD MAEs: [1.5927358, 1.3054308, 1.2238004, 1.244778, 1.2513678]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.5364 (95% CI: [1.8584, 3.3588])
+Test MAE:  1.7257 (95% CI: [1.4286, 2.0974])
diff --git a/logs_hyperparameter/freesolv/gat/gat_ecfp_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gat/gat_ecfp_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..26cab3de8958fffa09cc9cdac3e6a9eb0dcee4aa
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gat/gat_ecfp_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.9801143,0.22713631,1.3236227,0.13722575,2.5364418,1.8584149718284606,3.3587809443473815,1.7257099,1.4286485224962235,2.0974468886852264
diff --git a/logs_hyperparameter/freesolv/gat/gat_selfies_freesolv_20250807_030135.txt b/logs_hyperparameter/freesolv/gat/gat_selfies_freesolv_20250807_030135.txt
new file mode 100644
index 0000000000000000000000000000000000000000..930e444cb081fe0ac2143ca44b0410381deec455
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gat/gat_selfies_freesolv_20250807_030135.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 3.2979, MAE: 2.5710
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.5130, MAE: 1.7429
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.4319, MAE: 1.8759
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 3.1476, MAE: 2.3367
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.5437, MAE: 1.7671
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.7868 ± 0.3609
+Unbiased Validation MAE:  2.0587 ± 0.3340
+VAL FOLD RMSEs: [3.2978725, 2.5130358, 2.4319022, 3.1476152, 2.5436673]
+VAL FOLD MAEs: [2.5709634, 1.7428569, 1.8759111, 2.3367019, 1.7670976]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.6724 (95% CI: [2.9411, 4.5232])
+Test MAE:  2.7007 (95% CI: [2.2804, 3.1605])
diff --git a/logs_hyperparameter/freesolv/gat/gat_selfies_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gat/gat_selfies_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1876e0d89805c4f647f7105edf02e558b7425af1
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gat/gat_selfies_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.7868187,0.360942,2.0587063,0.33403575,3.6724062,2.941127610206604,4.523194456100464,2.7007153,2.280365788936615,3.1604898691177365
diff --git a/logs_hyperparameter/freesolv/gat/gat_smiles_freesolv_20250807_013255.txt b/logs_hyperparameter/freesolv/gat/gat_smiles_freesolv_20250807_013255.txt
new file mode 100644
index 0000000000000000000000000000000000000000..05fe901add9e1933b97c1c79e78b81d3fbde4acd
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gat/gat_smiles_freesolv_20250807_013255.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 3.2778, MAE: 2.5522
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.7523, MAE: 1.8758
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.4437, MAE: 1.8333
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 3.1058, MAE: 2.3053
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.3036, MAE: 1.7822
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.7767 ± 0.3728
+Unbiased Validation MAE:  2.0698 ± 0.3048
+VAL FOLD RMSEs: [3.2778385, 2.7523484, 2.443737, 3.1057725, 2.3035712]
+VAL FOLD MAEs: [2.5522287, 1.8757933, 1.8333203, 2.3053098, 1.7822378]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.7272 (95% CI: [2.9648, 4.5906])
+Test MAE:  2.7225 (95% CI: [2.3152, 3.2001])
diff --git a/logs_hyperparameter/freesolv/gat/gat_smiles_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gat/gat_smiles_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..0f7707afe908d9f4899bb7be137e98f986c99b36
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gat/gat_smiles_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.7766538,0.3727564,2.069778,0.30478042,3.727151,2.9648488819599152,4.590631580352783,2.7224922,2.315230852365494,3.2000962793827057
diff --git a/logs_hyperparameter/freesolv/gcn/gcn_ecfp_freesolv_20250806_214409.txt b/logs_hyperparameter/freesolv/gcn/gcn_ecfp_freesolv_20250806_214409.txt
new file mode 100644
index 0000000000000000000000000000000000000000..635ae725bf80448731c954c12e928ebfee49b918
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gcn/gcn_ecfp_freesolv_20250806_214409.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 2.3095, MAE: 1.6017
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.2024, MAE: 1.2642
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 2.0071, MAE: 1.2340
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.6457, MAE: 1.2222
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.8579, MAE: 1.2230
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.0045 ± 0.2377
+Unbiased Validation MAE:  1.3090 ± 0.1471
+VAL FOLD RMSEs: [2.3095307, 2.2024443, 2.007055, 1.6456529, 1.8578913]
+VAL FOLD MAEs: [1.6017222, 1.2641772, 1.2340314, 1.2221789, 1.2229918]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.5377 (95% CI: [1.7891, 3.4031])
+Test MAE:  1.6093 (95% CI: [1.3096, 1.9732])
diff --git a/logs_hyperparameter/freesolv/gcn/gcn_ecfp_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gcn/gcn_ecfp_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..18a400d81e093169ce8b11baa709be5073e2dac8
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gcn/gcn_ecfp_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.004515,0.23769626,1.3090203,0.14714006,2.5377047,1.78909829556942,3.4031273543834684,1.6092832,1.3096170127391815,1.9731657773256301
diff --git a/logs_hyperparameter/freesolv/gcn/gcn_selfies_freesolv_20250806_194534.txt b/logs_hyperparameter/freesolv/gcn/gcn_selfies_freesolv_20250806_194534.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e6f26622ee159ffb1b457c08455b82e54b7f3f80
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gcn/gcn_selfies_freesolv_20250806_194534.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 3.2458, MAE: 2.5261
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 3.7657, MAE: 2.5372
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 3.6907, MAE: 2.5617
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 3.2503, MAE: 2.4022
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 3.4757, MAE: 2.7051
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 3.4856 ± 0.2161
+Unbiased Validation MAE:  2.5465 ± 0.0966
+VAL FOLD RMSEs: [3.2457948, 3.765652, 3.6907105, 3.2502618, 3.475655]
+VAL FOLD MAEs: [2.5261106, 2.5371964, 2.5617275, 2.402201, 2.7050653]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.7729 (95% CI: [3.0027, 4.6995])
+Test MAE:  2.7263 (95% CI: [2.2908, 3.2207])
diff --git a/logs_hyperparameter/freesolv/gcn/gcn_selfies_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gcn/gcn_selfies_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..91e26d837f9d86b808884e9f78c50b2d9a6cfc88
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gcn/gcn_selfies_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+3.4856148,0.21609671,2.54646,0.096642956,3.7729466,3.0026921212673185,4.699522256851196,2.7262964,2.290786999464035,3.2206818997859954
diff --git a/logs_hyperparameter/freesolv/gcn/gcn_smiles_freesolv_20250806_155506.txt b/logs_hyperparameter/freesolv/gcn/gcn_smiles_freesolv_20250806_155506.txt
new file mode 100644
index 0000000000000000000000000000000000000000..542cc9f440b4886b5e2389040b31332402551385
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gcn/gcn_smiles_freesolv_20250806_155506.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 3.3235, MAE: 2.6214
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 3.8000, MAE: 2.5422
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 3.1321, MAE: 2.1968
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 3.1821, MAE: 2.3628
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 3.4649, MAE: 2.7062
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 3.3805 ± 0.2398
+Unbiased Validation MAE:  2.4859 ± 0.1837
+VAL FOLD RMSEs: [3.323492, 3.8000345, 3.1320543, 3.182137, 3.464863]
+VAL FOLD MAEs: [2.6213622, 2.5421739, 2.196803, 2.362803, 2.7061658]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.8800 (95% CI: [3.1099, 4.8245])
+Test MAE:  2.8553 (95% CI: [2.4186, 3.3404])
diff --git a/logs_hyperparameter/freesolv/gcn/gcn_smiles_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gcn/gcn_smiles_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4432ed24616f4809fb0743b197b197d6c23d6a54
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gcn/gcn_smiles_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+3.380516,0.23977046,2.4858615,0.18371917,3.8800457,3.1099351048469543,4.824497163295746,2.8552997,2.4185900390148163,3.3404463708400725
diff --git a/logs_hyperparameter/freesolv/gin/gin_ecfp_freesolv_20250807_004428.txt b/logs_hyperparameter/freesolv/gin/gin_ecfp_freesolv_20250807_004428.txt
new file mode 100644
index 0000000000000000000000000000000000000000..aebf44c9157658d57828b09b77e328164d8b43d1
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gin/gin_ecfp_freesolv_20250807_004428.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.9661, MAE: 1.4201
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.6539, MAE: 0.9402
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.6687, MAE: 1.0866
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.6129, MAE: 1.2131
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.7842, MAE: 1.2387
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.7372 ± 0.1278
+Unbiased Validation MAE:  1.1797 ± 0.1603
+VAL FOLD RMSEs: [1.9661305, 1.6539204, 1.668735, 1.6129066, 1.7841859]
+VAL FOLD MAEs: [1.4201308, 0.94015294, 1.0865558, 1.2131346, 1.2387023]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.1722 (95% CI: [1.6138, 2.8017])
+Test MAE:  1.4272 (95% CI: [1.1672, 1.7399])
diff --git a/logs_hyperparameter/freesolv/gin/gin_ecfp_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gin/gin_ecfp_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f0a4ecf714233a26269a3bb2e8fa59c147c55ab8
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gin/gin_ecfp_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.7371757,0.12781912,1.1797354,0.16029023,2.1721535,1.6137906193733216,2.801746559143066,1.4271855,1.1672417402267456,1.739899867773056
diff --git a/logs_hyperparameter/freesolv/gin/gin_selfies_freesolv_20250806_234946.txt b/logs_hyperparameter/freesolv/gin/gin_selfies_freesolv_20250806_234946.txt
new file mode 100644
index 0000000000000000000000000000000000000000..716ef53b14e00cac79cbb5086e1bb5c896c6523e
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gin/gin_selfies_freesolv_20250806_234946.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 3.3241, MAE: 2.6016
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 3.7163, MAE: 2.6038
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 3.2818, MAE: 2.3496
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 3.2863, MAE: 2.4698
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 3.5243, MAE: 2.7421
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 3.4266 ± 0.1701
+Unbiased Validation MAE:  2.5534 ± 0.1334
+VAL FOLD RMSEs: [3.324104, 3.7162986, 3.2817898, 3.286334, 3.524314]
+VAL FOLD MAEs: [2.6015627, 2.603796, 2.3495958, 2.4698265, 2.7420828]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.8144 (95% CI: [3.0444, 4.7144])
+Test MAE:  2.7930 (95% CI: [2.3607, 3.2541])
diff --git a/logs_hyperparameter/freesolv/gin/gin_selfies_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gin/gin_selfies_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..09f3c8e665f42dc422a920533d4b5b68a221926b
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gin/gin_selfies_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+3.4265678,0.17007248,2.5533729,0.13340263,3.8143773,3.044363462924957,4.7144004821777346,2.7929711,2.360692298412323,3.2541097819805143
diff --git a/logs_hyperparameter/freesolv/gin/gin_smiles_freesolv_20250806_225933.txt b/logs_hyperparameter/freesolv/gin/gin_smiles_freesolv_20250806_225933.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f41737435696e7e61e5eb13e7b5f20836783e77b
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gin/gin_smiles_freesolv_20250806_225933.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 3.3289, MAE: 2.6207
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 3.8296, MAE: 2.6475
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 3.4014, MAE: 2.3683
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 3.2559, MAE: 2.3864
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 3.4544, MAE: 2.6156
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 3.4540 ± 0.1994
+Unbiased Validation MAE:  2.5277 ± 0.1234
+VAL FOLD RMSEs: [3.3288672, 3.8296094, 3.4014137, 3.255889, 3.454412]
+VAL FOLD MAEs: [2.6207418, 2.6475198, 2.368295, 2.3863945, 2.615606]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.6901 (95% CI: [2.9443, 4.4989])
+Test MAE:  2.6760 (95% CI: [2.2550, 3.1645])
diff --git a/logs_hyperparameter/freesolv/gin/gin_smiles_freesolv_final_results.csv b/logs_hyperparameter/freesolv/gin/gin_smiles_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..da040536c4e0bb1bd9670d44c4b706a15d414262
--- /dev/null
+++ b/logs_hyperparameter/freesolv/gin/gin_smiles_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+3.4540381,0.19937608,2.5277114,0.12338417,3.6900911,2.9442856431007387,4.498881423473358,2.675992,2.2549796521663668,3.164493203163147
diff --git a/logs_hyperparameter/freesolv/polyatomic/polyatomic_polyatomic_freesolv_20250806_161356.txt b/logs_hyperparameter/freesolv/polyatomic/polyatomic_polyatomic_freesolv_20250806_161356.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e34217136e1cc0aa4c78865b1895f514d3b16c6a
--- /dev/null
+++ b/logs_hyperparameter/freesolv/polyatomic/polyatomic_polyatomic_freesolv_20250806_161356.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.4898, MAE: 0.9660
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 1.2614, MAE: 0.8835
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.3907, MAE: 0.8215
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.2326, MAE: 0.8356
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1919, MAE: 0.7771
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.3133 ± 0.1105
+Unbiased Validation MAE:  0.8567 ± 0.0643
+VAL FOLD RMSEs: [1.4897709, 1.2614098, 1.3906764, 1.2325993, 1.1918608]
+VAL FOLD MAEs: [0.96595633, 0.8835088, 0.82152045, 0.8355825, 0.77711916]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.4393 (95% CI: [0.9981, 1.8838])
+Test MAE:  0.8563 (95% CI: [0.6757, 1.0609])
diff --git a/logs_hyperparameter/freesolv/polyatomic/polyatomic_polyatomic_freesolv_final_results.csv b/logs_hyperparameter/freesolv/polyatomic/polyatomic_polyatomic_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8ceff4606f452943a6cb0e2b64f5ab73ec297575
--- /dev/null
+++ b/logs_hyperparameter/freesolv/polyatomic/polyatomic_polyatomic_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.3132634,0.110527605,0.8567375,0.064299785,1.4392893,0.998097462952137,1.8837726086378095,0.85634613,0.6757315412163735,1.0609380275011062
diff --git a/logs_hyperparameter/freesolv/sage/sage_ecfp_freesolv_20250807_063445.txt b/logs_hyperparameter/freesolv/sage/sage_ecfp_freesolv_20250807_063445.txt
new file mode 100644
index 0000000000000000000000000000000000000000..40466b19b1274ec66ff986d4ccea9435cad1b77c
--- /dev/null
+++ b/logs_hyperparameter/freesolv/sage/sage_ecfp_freesolv_20250807_063445.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 2.1379, MAE: 1.5537
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.7912, MAE: 1.0902
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 2.0212, MAE: 1.2623
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.6906, MAE: 1.2715
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.8309, MAE: 1.2480
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.8944 ± 0.1622
+Unbiased Validation MAE:  1.2851 ± 0.1498
+VAL FOLD RMSEs: [2.1378717, 1.7912254, 2.0212233, 1.6906252, 1.830911]
+VAL FOLD MAEs: [1.5536938, 1.0902231, 1.2623392, 1.2714791, 1.2480074]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.3655 (95% CI: [1.7588, 3.0801])
+Test MAE:  1.5957 (95% CI: [1.3153, 1.9430])
diff --git a/logs_hyperparameter/freesolv/sage/sage_ecfp_freesolv_final_results.csv b/logs_hyperparameter/freesolv/sage/sage_ecfp_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..c840988b1bce8faef4dfc9b7d300390a2dcfdc41
--- /dev/null
+++ b/logs_hyperparameter/freesolv/sage/sage_ecfp_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.8943713,0.16221137,1.2851485,0.14979924,2.3654597,1.7588188529014588,3.080111825466156,1.5956866,1.3152932167053222,1.9429958701133727
diff --git a/logs_hyperparameter/freesolv/sage/sage_selfies_freesolv_20250807_061116.txt b/logs_hyperparameter/freesolv/sage/sage_selfies_freesolv_20250807_061116.txt
new file mode 100644
index 0000000000000000000000000000000000000000..dedf77f09b31a300cd5923431687e17862cef106
--- /dev/null
+++ b/logs_hyperparameter/freesolv/sage/sage_selfies_freesolv_20250807_061116.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 3.3294, MAE: 2.5934
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.1021, MAE: 1.4849
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.2756, MAE: 1.8204
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.4069, MAE: 1.7527
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.3778, MAE: 1.6050
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.4984 ± 0.4290
+Unbiased Validation MAE:  1.8513 ± 0.3889
+VAL FOLD RMSEs: [3.3293865, 2.1021073, 2.2756133, 2.4068606, 2.3777907]
+VAL FOLD MAEs: [2.5933583, 1.4848744, 1.8203533, 1.7527055, 1.6049908]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.7786 (95% CI: [2.9765, 4.6493])
+Test MAE:  2.7625 (95% CI: [2.3608, 3.2216])
diff --git a/logs_hyperparameter/freesolv/sage/sage_selfies_freesolv_final_results.csv b/logs_hyperparameter/freesolv/sage/sage_selfies_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..949a7e6beb27a04c2dd86fbf379bf34a8cf6641a
--- /dev/null
+++ b/logs_hyperparameter/freesolv/sage/sage_selfies_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.4983516,0.42898634,1.8512566,0.38891262,3.7786047,2.9764536142349245,4.649268615245819,2.7624922,2.3607943773269655,3.2215691745281214
diff --git a/logs_hyperparameter/freesolv/sage/sage_smiles_freesolv_20250807_051012.txt b/logs_hyperparameter/freesolv/sage/sage_smiles_freesolv_20250807_051012.txt
new file mode 100644
index 0000000000000000000000000000000000000000..3ed1dd2c598a07028288d8ce90d8b364dadda609
--- /dev/null
+++ b/logs_hyperparameter/freesolv/sage/sage_smiles_freesolv_20250807_051012.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 3.3560, MAE: 2.5819
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.7861, MAE: 2.0130
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.3129, MAE: 1.8218
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.7179, MAE: 1.9628
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.3421, MAE: 1.7674
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.7030 ± 0.3784
+Unbiased Validation MAE:  2.0294 ± 0.2904
+VAL FOLD RMSEs: [3.3560221, 2.7860606, 2.312885, 2.717932, 2.3421214]
+VAL FOLD MAEs: [2.5818908, 2.0129867, 1.821756, 1.9627758, 1.7674354]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 3.7892 (95% CI: [3.0197, 4.6653])
+Test MAE:  2.8017 (95% CI: [2.3743, 3.2820])
diff --git a/logs_hyperparameter/freesolv/sage/sage_smiles_freesolv_final_results.csv b/logs_hyperparameter/freesolv/sage/sage_smiles_freesolv_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f0f7fc4256d3579a7bbf5ea3c5ed9f44f458e61e
--- /dev/null
+++ b/logs_hyperparameter/freesolv/sage/sage_smiles_freesolv_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.7030041,0.3784133,2.0293689,0.29041204,3.7891567,3.019695943593979,4.665342020988464,2.8016796,2.3742708563804626,3.282033455371857
diff --git a/logs_hyperparameter/ic50/gat/gat_ecfp_ic50_20250807_044918.txt b/logs_hyperparameter/ic50/gat/gat_ecfp_ic50_20250807_044918.txt
new file mode 100644
index 0000000000000000000000000000000000000000..00fa298de478888f9c99cfcf467f723769eda347
--- /dev/null
+++ b/logs_hyperparameter/ic50/gat/gat_ecfp_ic50_20250807_044918.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.6971, MAE: 0.5672
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7761, MAE: 0.6041
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7653, MAE: 0.5968
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.7965, MAE: 0.5944
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8066, MAE: 0.6169
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7683 ± 0.0385
+Unbiased Validation MAE:  0.5959 ± 0.0163
+VAL FOLD RMSEs: [0.69714445, 0.77605015, 0.76531273, 0.79653317, 0.80662316]
+VAL FOLD MAEs: [0.5671944, 0.6041106, 0.5968487, 0.5943737, 0.6169202]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7566 (95% CI: [0.6852, 0.8312])
+Test MAE:  0.5890 (95% CI: [0.5437, 0.6389])
diff --git a/logs_hyperparameter/ic50/gat/gat_ecfp_ic50_final_results.csv b/logs_hyperparameter/ic50/gat/gat_ecfp_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..02ffd4d0ec2c097a3cc671ef7534fb94f5accd11
--- /dev/null
+++ b/logs_hyperparameter/ic50/gat/gat_ecfp_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7683327,0.038465235,0.5958895,0.016349325,0.7565669,0.6851880639791489,0.8311858668923378,0.58895665,0.5437126487493515,0.6388532057404518
diff --git a/logs_hyperparameter/ic50/gat/gat_selfies_ic50_20250807_034412.txt b/logs_hyperparameter/ic50/gat/gat_selfies_ic50_20250807_034412.txt
new file mode 100644
index 0000000000000000000000000000000000000000..875cdde0118aae9fc8cbcbc6acbe27f0450c80a9
--- /dev/null
+++ b/logs_hyperparameter/ic50/gat/gat_selfies_ic50_20250807_034412.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.6971, MAE: 0.5773
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7739, MAE: 0.6038
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.7797, MAE: 0.6062
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8026, MAE: 0.6206
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8512, MAE: 0.6367
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7809 ± 0.0500
+Unbiased Validation MAE:  0.6089 ± 0.0197
+VAL FOLD RMSEs: [0.69710433, 0.7738917, 0.77971977, 0.80258536, 0.8512124]
+VAL FOLD MAEs: [0.57725424, 0.6037833, 0.6061724, 0.62056863, 0.63674796]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7400 (95% CI: [0.6772, 0.8113])
+Test MAE:  0.5883 (95% CI: [0.5447, 0.6321])
diff --git a/logs_hyperparameter/ic50/gat/gat_selfies_ic50_final_results.csv b/logs_hyperparameter/ic50/gat/gat_selfies_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..039ca062f197396c8fba0fa10ec9c70ac8eeff97
--- /dev/null
+++ b/logs_hyperparameter/ic50/gat/gat_selfies_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7809027,0.049972612,0.6089053,0.019731905,0.73995656,0.6772415176033973,0.8113442778587341,0.58833206,0.5446938008069993,0.6320715591311454
diff --git a/logs_hyperparameter/ic50/gat/gat_smiles_ic50_20250807_021355.txt b/logs_hyperparameter/ic50/gat/gat_smiles_ic50_20250807_021355.txt
new file mode 100644
index 0000000000000000000000000000000000000000..218c229f6fb1c3fa28d928d18ce8e3af88ab4a57
--- /dev/null
+++ b/logs_hyperparameter/ic50/gat/gat_smiles_ic50_20250807_021355.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.6991, MAE: 0.5789
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7755, MAE: 0.6046
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.7806, MAE: 0.6029
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8014, MAE: 0.6199
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8520, MAE: 0.6356
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7817 ± 0.0494
+Unbiased Validation MAE:  0.6084 ± 0.0189
+VAL FOLD RMSEs: [0.6990943, 0.7754881, 0.7805639, 0.8014007, 0.85203683]
+VAL FOLD MAEs: [0.5788892, 0.6045853, 0.60285914, 0.6198977, 0.6356304]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7415 (95% CI: [0.6722, 0.8143])
+Test MAE:  0.5808 (95% CI: [0.5351, 0.6253])
diff --git a/logs_hyperparameter/ic50/gat/gat_smiles_ic50_final_results.csv b/logs_hyperparameter/ic50/gat/gat_smiles_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..67ce1a8b5aacf0aa395c25f37051c383dfbb641d
--- /dev/null
+++ b/logs_hyperparameter/ic50/gat/gat_smiles_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7817167,0.04939427,0.60837233,0.018919995,0.7414857,0.6722162619233132,0.8143389344215393,0.5807506,0.5351404964923858,0.6252640798687935
diff --git a/logs_hyperparameter/ic50/gcn/gcn_ecfp_ic50_20250806_221500.txt b/logs_hyperparameter/ic50/gcn/gcn_ecfp_ic50_20250806_221500.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ff7c7ef583b67fba1c7860ff61b473c6a21a5815
--- /dev/null
+++ b/logs_hyperparameter/ic50/gcn/gcn_ecfp_ic50_20250806_221500.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.6986, MAE: 0.5637
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7602, MAE: 0.5936
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7645, MAE: 0.5940
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.7949, MAE: 0.6118
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8004, MAE: 0.6176
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7637 ± 0.0362
+Unbiased Validation MAE:  0.5961 ± 0.0188
+VAL FOLD RMSEs: [0.69864047, 0.76020634, 0.76454, 0.79489416, 0.8003817]
+VAL FOLD MAEs: [0.5637206, 0.593561, 0.5939624, 0.61175394, 0.6175922]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7718 (95% CI: [0.6990, 0.8464])
+Test MAE:  0.5954 (95% CI: [0.5456, 0.6472])
diff --git a/logs_hyperparameter/ic50/gcn/gcn_ecfp_ic50_final_results.csv b/logs_hyperparameter/ic50/gcn/gcn_ecfp_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..66abdd7f1f8a3018f6628302511af6589c354041
--- /dev/null
+++ b/logs_hyperparameter/ic50/gcn/gcn_ecfp_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.76373255,0.036233336,0.5961181,0.018795755,0.77180755,0.6989554286003112,0.8463731825351715,0.5953723,0.5455556213855743,0.6472474813461304
diff --git a/logs_hyperparameter/ic50/gcn/gcn_selfies_ic50_20250806_210042.txt b/logs_hyperparameter/ic50/gcn/gcn_selfies_ic50_20250806_210042.txt
new file mode 100644
index 0000000000000000000000000000000000000000..97694a4495162d1addad173e20ff22fd374b0ba7
--- /dev/null
+++ b/logs_hyperparameter/ic50/gcn/gcn_selfies_ic50_20250806_210042.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.6972, MAE: 0.5789
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7768, MAE: 0.5913
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.7784, MAE: 0.6026
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8054, MAE: 0.6206
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8546, MAE: 0.6405
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7825 ± 0.0511
+Unbiased Validation MAE:  0.6068 ± 0.0218
+VAL FOLD RMSEs: [0.69724864, 0.7767817, 0.7784024, 0.8054023, 0.8546479]
+VAL FOLD MAEs: [0.57888144, 0.5912563, 0.6025561, 0.6206411, 0.6404889]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7452 (95% CI: [0.6767, 0.8158])
+Test MAE:  0.5890 (95% CI: [0.5467, 0.6341])
diff --git a/logs_hyperparameter/ic50/gcn/gcn_selfies_ic50_final_results.csv b/logs_hyperparameter/ic50/gcn/gcn_selfies_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..58132984ec211b789618bb6088deaf0501fe96ae
--- /dev/null
+++ b/logs_hyperparameter/ic50/gcn/gcn_selfies_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7824966,0.05108251,0.60676473,0.021751212,0.74523056,0.67672458589077,0.8157954573631286,0.58896816,0.5466514259576798,0.634145998954773
diff --git a/logs_hyperparameter/ic50/gcn/gcn_smiles_ic50_20250806_182626.txt b/logs_hyperparameter/ic50/gcn/gcn_smiles_ic50_20250806_182626.txt
new file mode 100644
index 0000000000000000000000000000000000000000..33a9d635462e726622742db38c265e6e74d8b3f5
--- /dev/null
+++ b/logs_hyperparameter/ic50/gcn/gcn_smiles_ic50_20250806_182626.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.6972, MAE: 0.5784
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7773, MAE: 0.5962
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7776, MAE: 0.6024
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8052, MAE: 0.6224
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8535, MAE: 0.6364
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7822 ± 0.0508
+Unbiased Validation MAE:  0.6072 ± 0.0203
+VAL FOLD RMSEs: [0.697184, 0.7773402, 0.77758664, 0.8052164, 0.8535282]
+VAL FOLD MAEs: [0.5784226, 0.5961952, 0.6024025, 0.6224248, 0.63640195]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7409 (95% CI: [0.6719, 0.8110])
+Test MAE:  0.5865 (95% CI: [0.5453, 0.6318])
diff --git a/logs_hyperparameter/ic50/gcn/gcn_smiles_ic50_final_results.csv b/logs_hyperparameter/ic50/gcn/gcn_smiles_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cef144eaf2d83d6505576d40622f5b7a6394c7ac
--- /dev/null
+++ b/logs_hyperparameter/ic50/gcn/gcn_smiles_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.78217113,0.050774164,0.6071694,0.020282026,0.7409363,0.6718762397766114,0.8110423266887664,0.5864587,0.5453205436468125,0.6318082734942436
diff --git a/logs_hyperparameter/ic50/gin/gin_ecfp_ic50_20250807_010518.txt b/logs_hyperparameter/ic50/gin/gin_ecfp_ic50_20250807_010518.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9e2e32f2ea9c741ead1c4cd32130baa3144e9fe9
--- /dev/null
+++ b/logs_hyperparameter/ic50/gin/gin_ecfp_ic50_20250807_010518.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.7240, MAE: 0.5878
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7865, MAE: 0.6156
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7657, MAE: 0.5893
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8192, MAE: 0.6134
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8169, MAE: 0.6186
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7825 ± 0.0354
+Unbiased Validation MAE:  0.6049 ± 0.0135
+VAL FOLD RMSEs: [0.7239972, 0.7865184, 0.76570946, 0.8191573, 0.8169361]
+VAL FOLD MAEs: [0.5878297, 0.6156413, 0.58932984, 0.6133631, 0.6185621]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7644 (95% CI: [0.6877, 0.8350])
+Test MAE:  0.5930 (95% CI: [0.5448, 0.6421])
diff --git a/logs_hyperparameter/ic50/gin/gin_ecfp_ic50_final_results.csv b/logs_hyperparameter/ic50/gin/gin_ecfp_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..be11cb9527d88cfb5d91badb915834201430d245
--- /dev/null
+++ b/logs_hyperparameter/ic50/gin/gin_ecfp_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.78246367,0.035356034,0.6049452,0.013471948,0.76441914,0.6876585453748703,0.835017965734005,0.5929568,0.5448331966996193,0.6421438589692116
diff --git a/logs_hyperparameter/ic50/gin/gin_selfies_ic50_20250807_000443.txt b/logs_hyperparameter/ic50/gin/gin_selfies_ic50_20250807_000443.txt
new file mode 100644
index 0000000000000000000000000000000000000000..22c8afc14c591621bb7974921b96e5f5f69ddc7a
--- /dev/null
+++ b/logs_hyperparameter/ic50/gin/gin_selfies_ic50_20250807_000443.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.6977, MAE: 0.5776
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7755, MAE: 0.6043
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.7793, MAE: 0.6082
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8103, MAE: 0.6257
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8525, MAE: 0.6343
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7830 ± 0.0508
+Unbiased Validation MAE:  0.6100 ± 0.0196
+VAL FOLD RMSEs: [0.6977462, 0.77546686, 0.77926, 0.8102552, 0.8524575]
+VAL FOLD MAEs: [0.5775548, 0.6043493, 0.60816514, 0.62569463, 0.63433427]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7408 (95% CI: [0.6767, 0.8127])
+Test MAE:  0.5897 (95% CI: [0.5458, 0.6358])
diff --git a/logs_hyperparameter/ic50/gin/gin_selfies_ic50_final_results.csv b/logs_hyperparameter/ic50/gin/gin_selfies_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e4a5a2385edb79b9b0d634ee8f417da895473aa6
--- /dev/null
+++ b/logs_hyperparameter/ic50/gin/gin_selfies_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7830372,0.05080577,0.6100196,0.01962887,0.7407952,0.6767094328999519,0.8127275973558425,0.589688,0.5458391204476356,0.6357943519949913
diff --git a/logs_hyperparameter/ic50/gin/gin_smiles_ic50_20250806_231735.txt b/logs_hyperparameter/ic50/gin/gin_smiles_ic50_20250806_231735.txt
new file mode 100644
index 0000000000000000000000000000000000000000..291a09b3b6ccd9b0878add82e41c189a1bcb33da
--- /dev/null
+++ b/logs_hyperparameter/ic50/gin/gin_smiles_ic50_20250806_231735.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.6981, MAE: 0.5772
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7733, MAE: 0.5986
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.7802, MAE: 0.6092
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8101, MAE: 0.6249
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8539, MAE: 0.6343
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7831 ± 0.0511
+Unbiased Validation MAE:  0.6088 ± 0.0201
+VAL FOLD RMSEs: [0.6981208, 0.7732885, 0.78016627, 0.8100906, 0.8539174]
+VAL FOLD MAEs: [0.57722247, 0.59861994, 0.60917723, 0.62485385, 0.6343427]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7398 (95% CI: [0.6706, 0.8179])
+Test MAE:  0.5862 (95% CI: [0.5415, 0.6301])
diff --git a/logs_hyperparameter/ic50/gin/gin_smiles_ic50_final_results.csv b/logs_hyperparameter/ic50/gin/gin_smiles_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d9a4b1340cede32240057f58de7ce1837dba63b2
--- /dev/null
+++ b/logs_hyperparameter/ic50/gin/gin_smiles_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7831167,0.051127173,0.6088432,0.02005523,0.73977476,0.6705531492829323,0.8179088845849037,0.586204,0.5415007993578911,0.6301335588097572
diff --git a/logs_hyperparameter/ic50/polyatomic/polyatomic_polyatomic_ic50_20250806_173101.txt b/logs_hyperparameter/ic50/polyatomic/polyatomic_polyatomic_ic50_20250806_173101.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e6218186055812c2e2b11d924f84ef04b45f8dbb
--- /dev/null
+++ b/logs_hyperparameter/ic50/polyatomic/polyatomic_polyatomic_ic50_20250806_173101.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.6985, MAE: 0.5698
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7606, MAE: 0.5935
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7339, MAE: 0.5911
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8041, MAE: 0.6273
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.7848, MAE: 0.5992
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7564 ± 0.0373
+Unbiased Validation MAE:  0.5962 ± 0.0185
+VAL FOLD RMSEs: [0.6985499, 0.76059276, 0.73387456, 0.8041257, 0.7848152]
+VAL FOLD MAEs: [0.5697988, 0.5935292, 0.5910881, 0.6273127, 0.59920466]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7499 (95% CI: [0.6886, 0.8171])
+Test MAE:  0.6064 (95% CI: [0.5659, 0.6522])
diff --git a/logs_hyperparameter/ic50/polyatomic/polyatomic_polyatomic_ic50_final_results.csv b/logs_hyperparameter/ic50/polyatomic/polyatomic_polyatomic_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..554ff63d743d7b2ad0c82c40ad82a2a7f82267d1
--- /dev/null
+++ b/logs_hyperparameter/ic50/polyatomic/polyatomic_polyatomic_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.75639164,0.037300866,0.59618676,0.018478716,0.74987996,0.6886198222637177,0.8170708999037742,0.6064061,0.5658736512064934,0.6522233366966248
diff --git a/logs_hyperparameter/ic50/sage/sage_ecfp_ic50_20250807_065802.txt b/logs_hyperparameter/ic50/sage/sage_ecfp_ic50_20250807_065802.txt
new file mode 100644
index 0000000000000000000000000000000000000000..91be657fd5213bf539d035e5945ad25a89fe2ce8
--- /dev/null
+++ b/logs_hyperparameter/ic50/sage/sage_ecfp_ic50_20250807_065802.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.7011, MAE: 0.5719
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.7555, MAE: 0.5825
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7636, MAE: 0.5893
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8021, MAE: 0.6038
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.7968, MAE: 0.6121
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7638 ± 0.0362
+Unbiased Validation MAE:  0.5919 ± 0.0144
+VAL FOLD RMSEs: [0.7011157, 0.75546557, 0.76357734, 0.802132, 0.7967714]
+VAL FOLD MAEs: [0.57191694, 0.5825049, 0.5892569, 0.6037811, 0.61209196]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7840 (95% CI: [0.7054, 0.8604])
+Test MAE:  0.6036 (95% CI: [0.5563, 0.6525])
diff --git a/logs_hyperparameter/ic50/sage/sage_ecfp_ic50_final_results.csv b/logs_hyperparameter/ic50/sage/sage_ecfp_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..5c73af669ea2b11b0189216c94606679bc2356ad
--- /dev/null
+++ b/logs_hyperparameter/ic50/sage/sage_ecfp_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7638124,0.036208525,0.59191036,0.014446117,0.7840457,0.7054138004779815,0.8603839963674546,0.6036483,0.5563011065125465,0.6525187000632287
diff --git a/logs_hyperparameter/ic50/sage/sage_selfies_ic50_20250807_062113.txt b/logs_hyperparameter/ic50/sage/sage_selfies_ic50_20250807_062113.txt
new file mode 100644
index 0000000000000000000000000000000000000000..383f5bac2a0d61adda36153a08ebbce1abe97227
--- /dev/null
+++ b/logs_hyperparameter/ic50/sage/sage_selfies_ic50_20250807_062113.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.6950, MAE: 0.5734
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7755, MAE: 0.6057
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.7834, MAE: 0.6104
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8054, MAE: 0.6216
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8531, MAE: 0.6376
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7825 ± 0.0514
+Unbiased Validation MAE:  0.6097 ± 0.0212
+VAL FOLD RMSEs: [0.69501734, 0.7755418, 0.783379, 0.8054232, 0.8530918]
+VAL FOLD MAEs: [0.57339525, 0.6056714, 0.61038303, 0.62160957, 0.63758194]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7356 (95% CI: [0.6711, 0.8106])
+Test MAE:  0.5842 (95% CI: [0.5403, 0.6300])
diff --git a/logs_hyperparameter/ic50/sage/sage_selfies_ic50_final_results.csv b/logs_hyperparameter/ic50/sage/sage_selfies_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e99cb984168f245804bd4b3793f8d8d790bac7c0
--- /dev/null
+++ b/logs_hyperparameter/ic50/sage/sage_selfies_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7824906,0.051402483,0.6097282,0.021231897,0.7356324,0.6711157470941543,0.8105518594384193,0.58424413,0.5403454273939132,0.6300178900361061
diff --git a/logs_hyperparameter/ic50/sage/sage_smiles_ic50_20250807_053945.txt b/logs_hyperparameter/ic50/sage/sage_smiles_ic50_20250807_053945.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5d12aecd558de8090fd0e58718724ac049e9d08a
--- /dev/null
+++ b/logs_hyperparameter/ic50/sage/sage_smiles_ic50_20250807_053945.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.6973, MAE: 0.5768
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7763, MAE: 0.6030
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7808, MAE: 0.6065
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8029, MAE: 0.6178
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8522, MAE: 0.6364
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7819 ± 0.0502
+Unbiased Validation MAE:  0.6081 ± 0.0195
+VAL FOLD RMSEs: [0.6972979, 0.77634597, 0.78081864, 0.8028901, 0.8522309]
+VAL FOLD MAEs: [0.5767516, 0.6030207, 0.6065341, 0.6177553, 0.6363648]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7420 (95% CI: [0.6724, 0.8194])
+Test MAE:  0.5816 (95% CI: [0.5392, 0.6283])
diff --git a/logs_hyperparameter/ic50/sage/sage_smiles_ic50_final_results.csv b/logs_hyperparameter/ic50/sage/sage_smiles_ic50_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..d52e57f186af03f0f5d4fc342bf6b9e08990e56f
--- /dev/null
+++ b/logs_hyperparameter/ic50/sage/sage_smiles_ic50_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.78191674,0.05015288,0.60808533,0.019509472,0.7419668,0.6723687395453453,0.8193594828248024,0.58161926,0.5392254292964935,0.6282830119132995
diff --git a/logs_hyperparameter/lipophil/gat/gat_ecfp_lipophil_20250807_041736.txt b/logs_hyperparameter/lipophil/gat/gat_ecfp_lipophil_20250807_041736.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c073bb9de88d440e78289c2bb3f413bddafebc73
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gat/gat_ecfp_lipophil_20250807_041736.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 0.8423, MAE: 0.6495
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.9014, MAE: 0.6906
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.8923, MAE: 0.6802
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8479, MAE: 0.6330
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000512061330949742, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.8902, MAE: 0.6744
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.8748 ± 0.0246
+Unbiased Validation MAE:  0.6655 ± 0.0212
+VAL FOLD RMSEs: [0.84227663, 0.90136606, 0.8923173, 0.8478831, 0.89022315]
+VAL FOLD MAEs: [0.64946544, 0.69063115, 0.680182, 0.6330018, 0.67435324]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.8630 (95% CI: [0.8122, 0.9123])
+Test MAE:  0.6582 (95% CI: [0.6191, 0.6964])
diff --git a/logs_hyperparameter/lipophil/gat/gat_ecfp_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gat/gat_ecfp_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e153fa4a8f019a0a1bdabf204d93c1c1cb387738
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gat/gat_ecfp_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.87481326,0.024628326,0.6655267,0.02116011,0.86296743,0.8121834725141526,0.9123018935322762,0.6582283,0.6191025748848915,0.6964211478829384
diff --git a/logs_hyperparameter/lipophil/gat/gat_selfies_lipophil_20250807_031325.txt b/logs_hyperparameter/lipophil/gat/gat_selfies_lipophil_20250807_031325.txt
new file mode 100644
index 0000000000000000000000000000000000000000..cfd9591020fec8fda875a8469768058c78c2b094
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gat/gat_selfies_lipophil_20250807_031325.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0073, MAE: 0.8102
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.1408, MAE: 0.9177
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.0114, MAE: 0.8183
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.0004, MAE: 0.7949
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.0265, MAE: 0.8217
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0373 ± 0.0524
+Unbiased Validation MAE:  0.8326 ± 0.0436
+VAL FOLD RMSEs: [1.0072901, 1.1407707, 1.0114471, 1.0004274, 1.0264974]
+VAL FOLD MAEs: [0.81021464, 0.917704, 0.81825674, 0.7949195, 0.8217348]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0813 (95% CI: [1.0369, 1.1286])
+Test MAE:  0.8811 (95% CI: [0.8410, 0.9245])
diff --git a/logs_hyperparameter/lipophil/gat/gat_selfies_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gat/gat_selfies_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f0a69d19116c3504e4260d6b4e6233d2f1764b37
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gat/gat_selfies_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0372865,0.052443177,0.83256596,0.04356005,1.0813401,1.0369376122951508,1.128629705309868,0.881104,0.8409702867269516,0.9244733691215515
diff --git a/logs_hyperparameter/lipophil/gat/gat_smiles_lipophil_20250807_014435.txt b/logs_hyperparameter/lipophil/gat/gat_smiles_lipophil_20250807_014435.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fa118c3fe6ae9cfbdadecf059c35cf12a5bb858c
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gat/gat_smiles_lipophil_20250807_014435.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0240, MAE: 0.8151
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.0929, MAE: 0.8771
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.9564, MAE: 0.7703
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.0401, MAE: 0.8286
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.0400, MAE: 0.8322
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0307 ± 0.0438
+Unbiased Validation MAE:  0.8247 ± 0.0343
+VAL FOLD RMSEs: [1.0240291, 1.0928721, 0.9564402, 1.0401219, 1.0399616]
+VAL FOLD MAEs: [0.81510943, 0.8770899, 0.7702836, 0.8286036, 0.8321912]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0687 (95% CI: [1.0178, 1.1189])
+Test MAE:  0.8601 (95% CI: [0.8162, 0.9050])
diff --git a/logs_hyperparameter/lipophil/gat/gat_smiles_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gat/gat_smiles_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..55588ec579cb70313f90d87c2d7b4d698c34bca5
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gat/gat_smiles_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0306851,0.043815386,0.82465553,0.034261283,1.0687467,1.0177781909704209,1.1188561737537384,0.8601121,0.8162091881036758,0.9050221487879753
diff --git a/logs_hyperparameter/lipophil/gcn/gcn_ecfp_lipophil_20250806_214442.txt b/logs_hyperparameter/lipophil/gcn/gcn_ecfp_lipophil_20250806_214442.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c2dbbff00311fec04a18e1b0d75a56cdc2161b8a
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gcn/gcn_ecfp_lipophil_20250806_214442.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.8377, MAE: 0.6425
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.9034, MAE: 0.6951
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.8689, MAE: 0.6717
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8412, MAE: 0.6369
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8774, MAE: 0.6679
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.8657 ± 0.0243
+Unbiased Validation MAE:  0.6628 ± 0.0211
+VAL FOLD RMSEs: [0.8377028, 0.9034464, 0.8689035, 0.8411651, 0.87742245]
+VAL FOLD MAEs: [0.6425362, 0.69510144, 0.67174226, 0.6368776, 0.6679089]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.8376 (95% CI: [0.7875, 0.8874])
+Test MAE:  0.6376 (95% CI: [0.6008, 0.6733])
diff --git a/logs_hyperparameter/lipophil/gcn/gcn_ecfp_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gcn/gcn_ecfp_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..26eb8bba4aaee4ee62ec237640a561d4d4aeeca9
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gcn/gcn_ecfp_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.865728,0.024323924,0.6628333,0.021128342,0.8376183,0.7875494062900543,0.8873757675290108,0.6375895,0.6007521942257881,0.6732938289642334
diff --git a/logs_hyperparameter/lipophil/gcn/gcn_selfies_lipophil_20250806_195106.txt b/logs_hyperparameter/lipophil/gcn/gcn_selfies_lipophil_20250806_195106.txt
new file mode 100644
index 0000000000000000000000000000000000000000..36cc531f9421a8f0314cef557d3a0c1b75eca4d0
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gcn/gcn_selfies_lipophil_20250806_195106.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0619, MAE: 0.8518
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.1500, MAE: 0.9252
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.0574, MAE: 0.8609
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.0483, MAE: 0.8435
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.0321, MAE: 0.8323
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0700 ± 0.0413
+Unbiased Validation MAE:  0.8627 ± 0.0326
+VAL FOLD RMSEs: [1.0618868, 1.1500381, 1.0574173, 1.0483361, 1.0321456]
+VAL FOLD MAEs: [0.8518001, 0.9251974, 0.8608941, 0.8434937, 0.8322994]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1055 (95% CI: [1.0573, 1.1495])
+Test MAE:  0.9057 (95% CI: [0.8631, 0.9466])
diff --git a/logs_hyperparameter/lipophil/gcn/gcn_selfies_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gcn/gcn_selfies_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..06a74462dbadde526db1c5dd76d2c4ff6ed33e8e
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gcn/gcn_selfies_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0699648,0.041309852,0.862737,0.03262229,1.1055319,1.0573412656784058,1.1494525164365768,0.90571225,0.8630787745118141,0.9466129168868065
diff --git a/logs_hyperparameter/lipophil/gcn/gcn_smiles_lipophil_20250806_155554.txt b/logs_hyperparameter/lipophil/gcn/gcn_smiles_lipophil_20250806_155554.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8094c0655d990e1bd64a99eb5437215dbd125357
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gcn/gcn_smiles_lipophil_20250806_155554.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.0863, MAE: 0.8700
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.1548, MAE: 0.9286
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.0675, MAE: 0.8672
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.0416, MAE: 0.8446
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.0250, MAE: 0.8339
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0750 ± 0.0451
+Unbiased Validation MAE:  0.8689 ± 0.0328
+VAL FOLD RMSEs: [1.0863073, 1.1548202, 1.0674616, 1.04156, 1.0250423]
+VAL FOLD MAEs: [0.870024, 0.9286414, 0.8672387, 0.8445846, 0.8339409]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.1096 (95% CI: [1.0627, 1.1570])
+Test MAE:  0.9059 (95% CI: [0.8598, 0.9497])
diff --git a/logs_hyperparameter/lipophil/gcn/gcn_smiles_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gcn/gcn_smiles_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..07f05d8c2e47b654340f0f7e147d502e03b70afc
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gcn/gcn_smiles_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0750383,0.045099758,0.8688859,0.03282204,1.10958,1.0626829326152802,1.1570090502500534,0.9059361,0.8598464623093605,0.9497103571891785
diff --git a/logs_hyperparameter/lipophil/gin/gin_ecfp_lipophil_20250807_005748.txt b/logs_hyperparameter/lipophil/gin/gin_ecfp_lipophil_20250807_005748.txt
new file mode 100644
index 0000000000000000000000000000000000000000..278dba70d850fbb65b29c27ce0c9551acdbfdd27
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gin/gin_ecfp_lipophil_20250807_005748.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.7848, MAE: 0.5788
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.8534, MAE: 0.6486
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.8578, MAE: 0.6534
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.7862, MAE: 0.5752
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8632, MAE: 0.6465
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.8291 ± 0.0357
+Unbiased Validation MAE:  0.6205 ± 0.0356
+VAL FOLD RMSEs: [0.7847963, 0.8533852, 0.8578297, 0.78617984, 0.8632071]
+VAL FOLD MAEs: [0.5787641, 0.6485589, 0.65339196, 0.575249, 0.6464743]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.8080 (95% CI: [0.7599, 0.8597])
+Test MAE:  0.6049 (95% CI: [0.5708, 0.6421])
diff --git a/logs_hyperparameter/lipophil/gin/gin_ecfp_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gin/gin_ecfp_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..27729ddc832be9c6076f9475c18398cc7408a715
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gin/gin_ecfp_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.8290796,0.035730705,0.6204877,0.035590407,0.80795074,0.7598788127303123,0.8597462177276611,0.60490024,0.5708410665392876,0.6421283125877381
diff --git a/logs_hyperparameter/lipophil/gin/gin_selfies_lipophil_20250806_235254.txt b/logs_hyperparameter/lipophil/gin/gin_selfies_lipophil_20250806_235254.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2c7267b3f0db99cb32c6be205b8093ce915707a3
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gin/gin_selfies_lipophil_20250806_235254.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.0761, MAE: 0.8539
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.1230, MAE: 0.8821
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.0397, MAE: 0.8416
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.9472, MAE: 0.7505
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.1233, MAE: 0.9112
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0619 ± 0.0653
+Unbiased Validation MAE:  0.8479 ± 0.0543
+VAL FOLD RMSEs: [1.0761496, 1.1230004, 1.0397457, 0.94723046, 1.1232656]
+VAL FOLD MAEs: [0.853885, 0.8821075, 0.84163904, 0.7504835, 0.91118205]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0850 (95% CI: [1.0324, 1.1378])
+Test MAE:  0.8714 (95% CI: [0.8266, 0.9134])
diff --git a/logs_hyperparameter/lipophil/gin/gin_selfies_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gin/gin_selfies_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..b51aae3adcf95e5f40dfb2eac0665f01efcb5a2d
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gin/gin_selfies_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0618784,0.065332934,0.8478594,0.054295033,1.0849861,1.0324115484952927,1.1377701491117478,0.87140954,0.8266010701656341,0.9134212538599968
diff --git a/logs_hyperparameter/lipophil/gin/gin_smiles_lipophil_20250806_230021.txt b/logs_hyperparameter/lipophil/gin/gin_smiles_lipophil_20250806_230021.txt
new file mode 100644
index 0000000000000000000000000000000000000000..95d60749c7dbbd5f161716efb67874a56c0c682b
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gin/gin_smiles_lipophil_20250806_230021.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.0721, MAE: 0.8541
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.0995, MAE: 0.8803
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.1260, MAE: 0.9186
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.9970, MAE: 0.8091
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.0639, MAE: 0.8491
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.0717 ± 0.0433
+Unbiased Validation MAE:  0.8622 ± 0.0362
+VAL FOLD RMSEs: [1.0720962, 1.0994934, 1.1260345, 0.9969926, 1.0639036]
+VAL FOLD MAEs: [0.8541129, 0.88030696, 0.91859746, 0.80909556, 0.8491143]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0734 (95% CI: [1.0268, 1.1259])
+Test MAE:  0.8653 (95% CI: [0.8259, 0.9082])
diff --git a/logs_hyperparameter/lipophil/gin/gin_smiles_lipophil_final_results.csv b/logs_hyperparameter/lipophil/gin/gin_smiles_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..af18dc946ca6b1d4a6d856dd25ce2c41b7f30e88
--- /dev/null
+++ b/logs_hyperparameter/lipophil/gin/gin_smiles_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.0717041,0.04328244,0.86224544,0.036236014,1.0733794,1.026773989200592,1.1258708387613297,0.86529917,0.8258953347802163,0.9081551477313041
diff --git a/logs_hyperparameter/lipophil/polyatomic/polyatomic_polyatomic_lipophil_20250806_192357.txt b/logs_hyperparameter/lipophil/polyatomic/polyatomic_polyatomic_lipophil_20250806_192357.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8f3884cb123304063d58314b8b7332b44689d71f
--- /dev/null
+++ b/logs_hyperparameter/lipophil/polyatomic/polyatomic_polyatomic_lipophil_20250806_192357.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.7018, MAE: 0.5207
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 0.7581, MAE: 0.5697
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0005205409661999493, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.7377, MAE: 0.5421
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.7037, MAE: 0.5185
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 0.6828, MAE: 0.5050
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.7168 ± 0.0272
+Unbiased Validation MAE:  0.5312 ± 0.0226
+VAL FOLD RMSEs: [0.7017787, 0.7580868, 0.7376821, 0.70374936, 0.682781]
+VAL FOLD MAEs: [0.5206777, 0.56972057, 0.5421082, 0.5184605, 0.50495034]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.7502 (95% CI: [0.7015, 0.8015])
+Test MAE:  0.5462 (95% CI: [0.5117, 0.5792])
diff --git a/logs_hyperparameter/lipophil/polyatomic/polyatomic_polyatomic_lipophil_final_results.csv b/logs_hyperparameter/lipophil/polyatomic/polyatomic_polyatomic_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..dc304ea11586bbf7b363b5d5983114cf681335f6
--- /dev/null
+++ b/logs_hyperparameter/lipophil/polyatomic/polyatomic_polyatomic_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.7168156,0.027180556,0.5311835,0.02264897,0.75016576,0.7014528602361679,0.8015499889850617,0.5462008,0.5117125272750854,0.5791631370782853
diff --git a/logs_hyperparameter/lipophil/sage/sage_ecfp_lipophil_20250807_064727.txt b/logs_hyperparameter/lipophil/sage/sage_ecfp_lipophil_20250807_064727.txt
new file mode 100644
index 0000000000000000000000000000000000000000..05283453903dff5369338f51328127771f796b4f
--- /dev/null
+++ b/logs_hyperparameter/lipophil/sage/sage_ecfp_lipophil_20250807_064727.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.8320, MAE: 0.6333
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.8886, MAE: 0.6900
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 0.8831, MAE: 0.6842
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 0.8485, MAE: 0.6448
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.8722, MAE: 0.6627
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.8649 ± 0.0214
+Unbiased Validation MAE:  0.6630 ± 0.0219
+VAL FOLD RMSEs: [0.83199096, 0.8885897, 0.8831197, 0.84849155, 0.8722358]
+VAL FOLD MAEs: [0.6333107, 0.69003665, 0.6842443, 0.6448102, 0.662713]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 0.8504 (95% CI: [0.8030, 0.8994])
+Test MAE:  0.6512 (95% CI: [0.6164, 0.6886])
diff --git a/logs_hyperparameter/lipophil/sage/sage_ecfp_lipophil_final_results.csv b/logs_hyperparameter/lipophil/sage/sage_ecfp_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..bb71ca81306bd8e33b23102c3644ea5be92d8c49
--- /dev/null
+++ b/logs_hyperparameter/lipophil/sage/sage_ecfp_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.8648855,0.021443943,0.663023,0.021884717,0.85043377,0.8029665648937225,0.8993544921278953,0.65115297,0.6163872227072715,0.6886072561144828
diff --git a/logs_hyperparameter/lipophil/sage/sage_selfies_lipophil_20250807_061653.txt b/logs_hyperparameter/lipophil/sage/sage_selfies_lipophil_20250807_061653.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d61760a8f8fe3150581098c33a9baad7cb645ef1
--- /dev/null
+++ b/logs_hyperparameter/lipophil/sage/sage_selfies_lipophil_20250807_061653.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.9322, MAE: 0.7380
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 0.9835, MAE: 0.7878
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.9816, MAE: 0.7646
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8794, MAE: 0.7070
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.9561, MAE: 0.7520
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.9466 ± 0.0385
+Unbiased Validation MAE:  0.7499 ± 0.0270
+VAL FOLD RMSEs: [0.9321949, 0.983528, 0.9815944, 0.87940174, 0.95611686]
+VAL FOLD MAEs: [0.73795587, 0.7877715, 0.7645999, 0.707037, 0.7519918]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0301 (95% CI: [0.9724, 1.0951])
+Test MAE:  0.8117 (95% CI: [0.7664, 0.8533])
diff --git a/logs_hyperparameter/lipophil/sage/sage_selfies_lipophil_final_results.csv b/logs_hyperparameter/lipophil/sage/sage_selfies_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ce2f1d99710fbf66f189dd9d02bc85b3ceb14a05
--- /dev/null
+++ b/logs_hyperparameter/lipophil/sage/sage_selfies_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.9465672,0.03847587,0.7498712,0.026961502,1.0300989,0.9724158331751823,1.095108425617218,0.81173235,0.7664284735918045,0.8533432692289352
diff --git a/logs_hyperparameter/lipophil/sage/sage_smiles_lipophil_20250807_052211.txt b/logs_hyperparameter/lipophil/sage/sage_smiles_lipophil_20250807_052211.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ff80166aa37949ff5969e9cc4733948a8177e21b
--- /dev/null
+++ b/logs_hyperparameter/lipophil/sage/sage_smiles_lipophil_20250807_052211.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.9282, MAE: 0.7433
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.0003, MAE: 0.8138
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 0.9862, MAE: 0.7823
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8902, MAE: 0.7096
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 0.9711, MAE: 0.7651
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.9552 ± 0.0405
+Unbiased Validation MAE:  0.7628 ± 0.0352
+VAL FOLD RMSEs: [0.9281805, 1.0002553, 0.9862171, 0.8901509, 0.9711083]
+VAL FOLD MAEs: [0.74333346, 0.8137801, 0.78225636, 0.7095933, 0.7651388]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0165 (95% CI: [0.9537, 1.0803])
+Test MAE:  0.7974 (95% CI: [0.7556, 0.8429])
diff --git a/logs_hyperparameter/lipophil/sage/sage_smiles_lipophil_final_results.csv b/logs_hyperparameter/lipophil/sage/sage_smiles_lipophil_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..3edc96e0c6f047a6d9df2da3847658bc8185dcca
--- /dev/null
+++ b/logs_hyperparameter/lipophil/sage/sage_smiles_lipophil_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.95518243,0.040513095,0.7628204,0.03519344,1.0164648,0.9536988407373428,1.080274561047554,0.79739565,0.7555633842945099,0.8429233476519584
diff --git a/logs_hyperparameter/qm9/gat/gat_ecfp_qm9_20250807_042937.txt b/logs_hyperparameter/qm9/gat/gat_ecfp_qm9_20250807_042937.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a4eb1e5ff379236b29fb981bc8853a916165cea9
--- /dev/null
+++ b/logs_hyperparameter/qm9/gat/gat_ecfp_qm9_20250807_042937.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.5513, MAE: 1.8676
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.5809, MAE: 1.8360
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.4655, MAE: 1.7986
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.2138, MAE: 1.7425
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.6397, MAE: 1.8842
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.4902 ± 0.1492
+Unbiased Validation MAE:  1.8258 ± 0.0509
+VAL FOLD RMSEs: [2.5512536, 2.5809188, 2.465463, 2.213786, 2.63966]
+VAL FOLD MAEs: [1.8676136, 1.8359644, 1.7985966, 1.7425057, 1.8841503]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.4370 (95% CI: [2.1607, 2.7298])
+Test MAE:  1.7869 (95% CI: [1.6359, 1.9604])
diff --git a/logs_hyperparameter/qm9/gat/gat_ecfp_qm9_final_results.csv b/logs_hyperparameter/qm9/gat/gat_ecfp_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e36aaf6c1206491c550a5f8c82eab21af5f948d8
--- /dev/null
+++ b/logs_hyperparameter/qm9/gat/gat_ecfp_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.4902163,0.14920615,1.825766,0.050861392,2.4369779,2.1606655359268188,2.7297734379768372,1.7869321,1.6359185129404068,1.9604075729846955
diff --git a/logs_hyperparameter/qm9/gat/gat_selfies_qm9_20250807_032700.txt b/logs_hyperparameter/qm9/gat/gat_selfies_qm9_20250807_032700.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f14ce0abf792cd57b4be12b1cbdb685b8e42e9c4
--- /dev/null
+++ b/logs_hyperparameter/qm9/gat/gat_selfies_qm9_20250807_032700.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0008903488639350984, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 1 Val RMSE: 1.9764, MAE: 1.5217
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.8777, MAE: 1.4999
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.9856, MAE: 1.5523
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 4 Val RMSE: 1.8503, MAE: 1.4848
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.7992, MAE: 1.4080
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.8979 ± 0.0725
+Unbiased Validation MAE:  1.4933 ± 0.0483
+VAL FOLD RMSEs: [1.9764494, 1.877692, 1.9855684, 1.8503289, 1.7992449]
+VAL FOLD MAEs: [1.5216558, 1.4998655, 1.5523374, 1.4848197, 1.4079775]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.8172 (95% CI: [1.6863, 1.9580])
+Test MAE:  1.4215 (95% CI: [1.3083, 1.5347])
diff --git a/logs_hyperparameter/qm9/gat/gat_selfies_qm9_final_results.csv b/logs_hyperparameter/qm9/gat/gat_selfies_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..20fbea0d7076a28c2361fcdc3ac52ac11fd7b22f
--- /dev/null
+++ b/logs_hyperparameter/qm9/gat/gat_selfies_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.8978567,0.07247061,1.4933312,0.048341326,1.8171899,1.6863229781389237,1.9580171406269073,1.42149,1.3083435624837876,1.5346636354923249
diff --git a/logs_hyperparameter/qm9/gat/gat_smiles_qm9_20250807_020601.txt b/logs_hyperparameter/qm9/gat/gat_smiles_qm9_20250807_020601.txt
new file mode 100644
index 0000000000000000000000000000000000000000..636e931072747aabc05b29d1589266817317c87b
--- /dev/null
+++ b/logs_hyperparameter/qm9/gat/gat_smiles_qm9_20250807_020601.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.9635, MAE: 1.5101
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.9329, MAE: 1.5534
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.9371, MAE: 1.5118
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.7641, MAE: 1.3989
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.8830, MAE: 1.4659
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.8961 ± 0.0709
+Unbiased Validation MAE:  1.4880 ± 0.0525
+VAL FOLD RMSEs: [1.9634508, 1.932869, 1.9371089, 1.7640986, 1.8830061]
+VAL FOLD MAEs: [1.5100807, 1.5534277, 1.5118332, 1.398874, 1.4659252]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.7821 (95% CI: [1.6526, 1.9226])
+Test MAE:  1.4027 (95% CI: [1.2932, 1.5141])
diff --git a/logs_hyperparameter/qm9/gat/gat_smiles_qm9_final_results.csv b/logs_hyperparameter/qm9/gat/gat_smiles_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8c749080a7fcdc88f34b1a1379420c0928fbd5bd
--- /dev/null
+++ b/logs_hyperparameter/qm9/gat/gat_smiles_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.8961067,0.07094451,1.4880282,0.05247302,1.7820971,1.6526167452335359,1.922596263885498,1.4026697,1.2932410925626754,1.5141295045614243
diff --git a/logs_hyperparameter/qm9/gcn/gcn_ecfp_qm9_20250806_220151.txt b/logs_hyperparameter/qm9/gcn/gcn_ecfp_qm9_20250806_220151.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a893bf42c29a4505167a89923b294c6f2601f467
--- /dev/null
+++ b/logs_hyperparameter/qm9/gcn/gcn_ecfp_qm9_20250806_220151.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.5784, MAE: 1.8869
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.5615, MAE: 1.8237
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 2.4149, MAE: 1.7749
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.1853, MAE: 1.6687
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 2.6770, MAE: 1.9019
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.4834 ± 0.1710
+Unbiased Validation MAE:  1.8112 ± 0.0846
+VAL FOLD RMSEs: [2.57838, 2.561535, 2.4149296, 2.185348, 2.67698]
+VAL FOLD MAEs: [1.8868897, 1.8236568, 1.7749122, 1.6686699, 1.9019158]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.4258 (95% CI: [2.2017, 2.6782])
+Test MAE:  1.8388 (95% CI: [1.6849, 2.0077])
diff --git a/logs_hyperparameter/qm9/gcn/gcn_ecfp_qm9_final_results.csv b/logs_hyperparameter/qm9/gcn/gcn_ecfp_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ee61d7819cca15dfc45b93cc77bbd0f2be629ef2
--- /dev/null
+++ b/logs_hyperparameter/qm9/gcn/gcn_ecfp_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.4834344,0.17095184,1.811209,0.08455185,2.4257605,2.2017188012599944,2.6782147526741027,1.8387908,1.6849226891994475,2.0077029049396513
diff --git a/logs_hyperparameter/qm9/gcn/gcn_selfies_qm9_20250806_203903.txt b/logs_hyperparameter/qm9/gcn/gcn_selfies_qm9_20250806_203903.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fdfb4b3219bfc16323190467c6fb87710a074935
--- /dev/null
+++ b/logs_hyperparameter/qm9/gcn/gcn_selfies_qm9_20250806_203903.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.3541, MAE: 1.8725
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.5422, MAE: 2.0118
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.2721, MAE: 1.7723
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.3029, MAE: 1.8520
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.3173, MAE: 1.8458
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.3577 ± 0.0959
+Unbiased Validation MAE:  1.8709 ± 0.0782
+VAL FOLD RMSEs: [2.354123, 2.5421934, 2.272108, 2.3028762, 2.317317]
+VAL FOLD MAEs: [1.8724579, 2.0117831, 1.7723186, 1.8519533, 1.8457639]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.1552 (95% CI: [2.0058, 2.3079])
+Test MAE:  1.7275 (95% CI: [1.6042, 1.8616])
diff --git a/logs_hyperparameter/qm9/gcn/gcn_selfies_qm9_final_results.csv b/logs_hyperparameter/qm9/gcn/gcn_selfies_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..e53d2a93f299b3383d3aa7e81b72c89543fcd422
--- /dev/null
+++ b/logs_hyperparameter/qm9/gcn/gcn_selfies_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.3577237,0.095930204,1.8708556,0.078178726,2.1552043,2.0057984828948974,2.3078540802001952,1.7274907,1.6041636884212493,1.8616394072771072
diff --git a/logs_hyperparameter/qm9/gcn/gcn_smiles_qm9_20250806_175241.txt b/logs_hyperparameter/qm9/gcn/gcn_smiles_qm9_20250806_175241.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ecdff69c9756669a40445d200825b117b9aa3996
--- /dev/null
+++ b/logs_hyperparameter/qm9/gcn/gcn_smiles_qm9_20250806_175241.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.4004, MAE: 1.9117
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.4855, MAE: 1.9547
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.4000, MAE: 1.8812
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.3299, MAE: 1.8825
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.4999, MAE: 1.9998
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.4231 ± 0.0625
+Unbiased Validation MAE:  1.9260 ± 0.0456
+VAL FOLD RMSEs: [2.400446, 2.4855356, 2.3999538, 2.329863, 2.4998913]
+VAL FOLD MAEs: [1.9117088, 1.95466, 1.8811871, 1.8824711, 1.999798]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.1258 (95% CI: [1.9707, 2.2865])
+Test MAE:  1.6980 (95% CI: [1.5733, 1.8264])
diff --git a/logs_hyperparameter/qm9/gcn/gcn_smiles_qm9_final_results.csv b/logs_hyperparameter/qm9/gcn/gcn_smiles_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..0ff76018258da0642da14e467cda94ff8cc7a4a1
--- /dev/null
+++ b/logs_hyperparameter/qm9/gcn/gcn_smiles_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.4231381,0.062509485,1.925965,0.045551613,2.1257544,1.9706973403692245,2.2864842295646666,1.6980115,1.5733041971921922,1.8264079600572585
diff --git a/logs_hyperparameter/qm9/gin/gin_ecfp_qm9_20250807_010150.txt b/logs_hyperparameter/qm9/gin/gin_ecfp_qm9_20250807_010150.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b2400bbaf24a74a1c63b15209cfc725f0577abc9
--- /dev/null
+++ b/logs_hyperparameter/qm9/gin/gin_ecfp_qm9_20250807_010150.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.6952, MAE: 2.0077
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.6237, MAE: 1.9539
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 2.5349, MAE: 1.8949
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.3862, MAE: 1.8117
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.6752, MAE: 1.8954
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.5830 ± 0.1129
+Unbiased Validation MAE:  1.9127 ± 0.0656
+VAL FOLD RMSEs: [2.6951864, 2.6236815, 2.5349338, 2.386213, 2.6751897]
+VAL FOLD MAEs: [2.0076506, 1.9539416, 1.8949391, 1.8116764, 1.8953559]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.000756755929227675, 'hidden_dim': 64, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.5473 (95% CI: [2.3074, 2.8026])
+Test MAE:  1.9268 (95% CI: [1.7693, 2.1007])
diff --git a/logs_hyperparameter/qm9/gin/gin_ecfp_qm9_final_results.csv b/logs_hyperparameter/qm9/gin/gin_ecfp_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..ea2d8748debb9a49f0dfba36f8850271fc9b08df
--- /dev/null
+++ b/logs_hyperparameter/qm9/gin/gin_ecfp_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.583041,0.11293819,1.9127127,0.06563311,2.5472507,2.3074239432811736,2.8026447236537932,1.9268486,1.7692924708127975,2.1007129848003387
diff --git a/logs_hyperparameter/qm9/gin/gin_selfies_qm9_20250807_000423.txt b/logs_hyperparameter/qm9/gin/gin_selfies_qm9_20250807_000423.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d63cf06dc57d3a0b55cdcbe3b9af18d0e2740fc7
--- /dev/null
+++ b/logs_hyperparameter/qm9/gin/gin_selfies_qm9_20250807_000423.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.9413, MAE: 1.5503
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.9900, MAE: 1.5758
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.7768, MAE: 1.3913
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.8035, MAE: 1.4396
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.9045, MAE: 1.4886
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.8832 ± 0.0811
+Unbiased Validation MAE:  1.4891 ± 0.0682
+VAL FOLD RMSEs: [1.9412689, 1.9899793, 1.7768141, 1.803489, 1.9045007]
+VAL FOLD MAEs: [1.550258, 1.5758418, 1.3912874, 1.4396323, 1.4885713]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.8119 (95% CI: [1.6849, 1.9451])
+Test MAE:  1.4349 (95% CI: [1.3279, 1.5402])
diff --git a/logs_hyperparameter/qm9/gin/gin_selfies_qm9_final_results.csv b/logs_hyperparameter/qm9/gin/gin_selfies_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..1307f4667ac12ef9fa5a4f3b9d35dd4597665693
--- /dev/null
+++ b/logs_hyperparameter/qm9/gin/gin_selfies_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.8832104,0.081116386,1.4891182,0.06823353,1.811927,1.6849426180124283,1.9451061367988587,1.4349041,1.3279449880123138,1.5402273595333098
diff --git a/logs_hyperparameter/qm9/gin/gin_smiles_qm9_20250806_231038.txt b/logs_hyperparameter/qm9/gin/gin_smiles_qm9_20250806_231038.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9ae56c6f18f7f58b4e88e0ea66e3b29eec117832
--- /dev/null
+++ b/logs_hyperparameter/qm9/gin/gin_smiles_qm9_20250806_231038.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.9427, MAE: 1.5532
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.9342, MAE: 1.5586
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.7816, MAE: 1.4047
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.8228, MAE: 1.4652
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.8983, MAE: 1.4807
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.8759 ± 0.0633
+Unbiased Validation MAE:  1.4925 ± 0.0577
+VAL FOLD RMSEs: [1.9426814, 1.9341561, 1.7816337, 1.8228201, 1.8982962]
+VAL FOLD MAEs: [1.553155, 1.5585524, 1.4046777, 1.465203, 1.4807452]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.8116 (95% CI: [1.6730, 1.9520])
+Test MAE:  1.4192 (95% CI: [1.3105, 1.5279])
diff --git a/logs_hyperparameter/qm9/gin/gin_smiles_qm9_final_results.csv b/logs_hyperparameter/qm9/gin/gin_smiles_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a062b5c581d565c1db8aa60532a10c7b42ab1045
--- /dev/null
+++ b/logs_hyperparameter/qm9/gin/gin_smiles_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.8759174,0.06333834,1.4924667,0.05768532,1.811594,1.6730497777462006,1.9520086735486983,1.4191768,1.3105366498231887,1.527921375632286
diff --git a/logs_hyperparameter/qm9/polyatomic/polyatomic_polyatomic_qm9_20250806_164528.txt b/logs_hyperparameter/qm9/polyatomic/polyatomic_polyatomic_qm9_20250806_164528.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f9c985d9e029d1894a1b92a54992de79f14cf8cf
--- /dev/null
+++ b/logs_hyperparameter/qm9/polyatomic/polyatomic_polyatomic_qm9_20250806_164528.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 0.8820, MAE: 0.6332
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006745255603940729, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 2 Val RMSE: 1.1308, MAE: 0.7949
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 3 Val RMSE: 1.0477, MAE: 0.6210
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007303755012255117, 'hidden_dim': 128, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 0.8865, MAE: 0.6080
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006175439707655367, 'hidden_dim': 128, 'batch_size': 64}
+INFO: Fold 5 Val RMSE: 1.0486, MAE: 0.6356
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 0.9991 ± 0.0985
+Unbiased Validation MAE:  0.6586 ± 0.0689
+VAL FOLD RMSEs: [0.8820023, 1.1307861, 1.0477359, 0.8864545, 1.0485985]
+VAL FOLD MAEs: [0.6332033, 0.7949072, 0.62104213, 0.6080294, 0.635636]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.0482 (95% CI: [0.8790, 1.2398])
+Test MAE:  0.6512 (95% CI: [0.5711, 0.7343])
diff --git a/logs_hyperparameter/qm9/polyatomic/polyatomic_polyatomic_qm9_final_results.csv b/logs_hyperparameter/qm9/polyatomic/polyatomic_polyatomic_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..f1b871c3dd5fa6372e6c1d09658f8cb666a218b0
--- /dev/null
+++ b/logs_hyperparameter/qm9/polyatomic/polyatomic_polyatomic_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+0.99911547,0.0985471,0.6585636,0.06887665,1.048171,0.8790427416563034,1.2398007452487945,0.6512238,0.5711409240961075,0.7342670008540153
diff --git a/logs_hyperparameter/qm9/sage/sage_ecfp_qm9_20250807_065233.txt b/logs_hyperparameter/qm9/sage/sage_ecfp_qm9_20250807_065233.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8e1de03e8b2441c8285717e8db7a2e6345160cea
--- /dev/null
+++ b/logs_hyperparameter/qm9/sage/sage_ecfp_qm9_20250807_065233.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 2.6061, MAE: 1.9142
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 2.5916, MAE: 1.8754
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 2.4965, MAE: 1.8260
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0006858999160561152, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 2.2072, MAE: 1.6743
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 2.6765, MAE: 1.8881
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 2.5156 ± 0.1645
+Unbiased Validation MAE:  1.8356 ± 0.0856
+VAL FOLD RMSEs: [2.6061354, 2.5915596, 2.4964888, 2.2072282, 2.6765041]
+VAL FOLD MAEs: [1.9141982, 1.8754232, 1.8260098, 1.6743358, 1.8880825]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0006482131165247735, 'hidden_dim': 64, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 2.4858 (95% CI: [2.2268, 2.7433])
+Test MAE:  1.8312 (95% CI: [1.6658, 1.9941])
diff --git a/logs_hyperparameter/qm9/sage/sage_ecfp_qm9_final_results.csv b/logs_hyperparameter/qm9/sage/sage_ecfp_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..6d5a91163fa097b8b1beb6aefd69ff0eaa9289cd
--- /dev/null
+++ b/logs_hyperparameter/qm9/sage/sage_ecfp_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+2.515583,0.1645084,1.8356098,0.08557578,2.4857929,2.2268227458000185,2.743317526578903,1.831163,1.6658435702323913,1.994140887260437
diff --git a/logs_hyperparameter/qm9/sage/sage_selfies_qm9_20250807_061754.txt b/logs_hyperparameter/qm9/sage/sage_selfies_qm9_20250807_061754.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c41527cd8a32700c11da3e03e27f692e69ea7e1e
--- /dev/null
+++ b/logs_hyperparameter/qm9/sage/sage_selfies_qm9_20250807_061754.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.6094, MAE: 1.2492
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.5330, MAE: 1.2057
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.5830, MAE: 1.1975
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5482, MAE: 1.2189
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.5304, MAE: 1.1610
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.5608 ± 0.0307
+Unbiased Validation MAE:  1.2065 ± 0.0288
+VAL FOLD RMSEs: [1.6094201, 1.5330086, 1.582954, 1.5482352, 1.5303533]
+VAL FOLD MAEs: [1.2492176, 1.2056562, 1.1975416, 1.2189474, 1.160976]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.4877 (95% CI: [1.3684, 1.6036])
+Test MAE:  1.1559 (95% CI: [1.0694, 1.2518])
diff --git a/logs_hyperparameter/qm9/sage/sage_selfies_qm9_final_results.csv b/logs_hyperparameter/qm9/sage/sage_selfies_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..2135ac7513b47bff27dd17d4c493400d3510afd0
--- /dev/null
+++ b/logs_hyperparameter/qm9/sage/sage_selfies_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.5607942,0.030698376,1.2064677,0.028751083,1.4877061,1.3684388190507888,1.6035672694444656,1.1559283,1.0694493919610977,1.2517643034458161
diff --git a/logs_hyperparameter/qm9/sage/sage_smiles_qm9_20250807_053135.txt b/logs_hyperparameter/qm9/sage/sage_smiles_qm9_20250807_053135.txt
new file mode 100644
index 0000000000000000000000000000000000000000..8cca4c005c97596d826bae2c8fdc0923718e2945
--- /dev/null
+++ b/logs_hyperparameter/qm9/sage/sage_smiles_qm9_20250807_053135.txt
@@ -0,0 +1,35 @@
+
+--- OUTER FOLD 1/5 ---
+INFO: Best params for fold 1: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 1 Val RMSE: 1.5844, MAE: 1.2453
+
+--- OUTER FOLD 2/5 ---
+INFO: Best params for fold 2: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 2 Val RMSE: 1.4772, MAE: 1.1579
+
+--- OUTER FOLD 3/5 ---
+INFO: Best params for fold 3: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 3 Val RMSE: 1.5712, MAE: 1.2006
+
+--- OUTER FOLD 4/5 ---
+INFO: Best params for fold 4: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 4 Val RMSE: 1.5124, MAE: 1.1942
+
+--- OUTER FOLD 5/5 ---
+INFO: Best params for fold 5: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Fold 5 Val RMSE: 1.6147, MAE: 1.2485
+
+------ Nested Cross-Validation Summary ------
+Unbiased Validation RMSE: 1.5520 ± 0.0500
+Unbiased Validation MAE:  1.2093 ± 0.0340
+VAL FOLD RMSEs: [1.5844079, 1.4772165, 1.57122, 1.5123905, 1.6147054]
+VAL FOLD MAEs: [1.2453417, 1.157882, 1.2005837, 1.1941805, 1.2484735]
+
+===== STEP 2: Final Model Training & Testing =====
+INFO: Finding best hyperparameters on the FULL train/val set for final model...
+INFO: Optimal hyperparameters for final model: {'lr': 0.0007618320309633699, 'hidden_dim': 256, 'batch_size': 32}
+INFO: Training final model...
+
+===== STEP 3: Final Held-Out Test Evaluation =====
+Test RMSE: 1.4290 (95% CI: [1.3152, 1.5390])
+Test MAE:  1.0890 (95% CI: [0.9984, 1.1791])
diff --git a/logs_hyperparameter/qm9/sage/sage_smiles_qm9_final_results.csv b/logs_hyperparameter/qm9/sage/sage_smiles_qm9_final_results.csv
new file mode 100644
index 0000000000000000000000000000000000000000..af1cdbfccc7920b703b1c66376416f9e75a55702
--- /dev/null
+++ b/logs_hyperparameter/qm9/sage/sage_smiles_qm9_final_results.csv
@@ -0,0 +1,2 @@
+val_rmse_mean,val_rmse_std,val_mae_mean,val_mae_std,test_rmse_mean,test_rmse_ci_low,test_rmse_ci_high,test_mae_mean,test_mae_ci_low,test_mae_ci_high
+1.5519881,0.050026275,1.2092923,0.034005743,1.4290196,1.3151922315359115,1.5389916241168975,1.0889899,0.9984469681978225,1.1790605694055558
diff --git a/main.py b/main.py
new file mode 100644
index 0000000000000000000000000000000000000000..6ef2593d7918f248227b2161034e3c0c993bf1c4
--- /dev/null
+++ b/main.py
@@ -0,0 +1,68 @@
+import argparse
+
+# The runners module will contain the high-level logic for each model type
+from runners import run_gnn_experiment, run_gp_experiment
+
+
+def main():
+    """
+    Main entry point for running all experiments.
+    Parses command-line arguments and calls the appropriate runner function.
+    """
+    parser = argparse.ArgumentParser(
+        description="Run GNN or GP experiments for molecular property prediction."
+    )
+    parser.add_argument(
+        "--model",
+        choices=["gcn", "gin", "gat", "sage", "gp", "polyatomic"],
+        required=True,
+        help="The model to train and evaluate.",
+    )
+    parser.add_argument(
+        "--rep",
+        choices=["smiles", "selfies", "ecfp", "polyatomic"],
+        required=True,
+        help="The molecular representation to use.",
+    )
+    parser.add_argument(
+        "--dataset",
+        choices=[
+            "esol",
+            "freesolv",
+            "lipophil",
+            "boilingpoint",
+            "qm9",
+            "ic50",
+            "bindingdb",
+        ],
+        required=True,
+        help="The dataset to use for the experiment.",
+    )
+    parser.add_argument(
+        "--n-trials",
+        type=int,
+        default=10,
+        help="Number of Optuna trials to run for hyperparameter search in each fold.",
+    )
+
+    args = parser.parse_args()
+
+    # --- Argument Validation ---
+    if args.model == "gp" and args.rep == "polyatomic":
+        raise ValueError(
+            "The 'polyatomic' representation is not compatible with the 'gp' model."
+        )
+    if args.model == "polyatomic" and args.rep != "polyatomic":
+        raise ValueError(
+            "The 'polyatomic' model must be used with the 'polyatomic' representation."
+        )
+
+    # --- Delegate to the correct runner ---
+    if args.model == "gp":
+        run_gp_experiment(args)
+    else:
+        run_gnn_experiment(args)
+
+
+if __name__ == "__main__":
+    main()
diff --git a/models/gnn.py b/models/gnn.py
new file mode 100644
index 0000000000000000000000000000000000000000..54bcc4fea3f6152bc78a68a8357d8228ec646a14
--- /dev/null
+++ b/models/gnn.py
@@ -0,0 +1,74 @@
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from torch_geometric.nn import GCNConv, GINConv, GATConv, SAGEConv, global_mean_pool
+
+
+class GCN(torch.nn.Module):
+    def __init__(self, in_channels, hidden_channels, out_channels):
+        super(GCN, self).__init__()
+        self.conv1 = GCNConv(in_channels, hidden_channels)
+        self.conv2 = GCNConv(hidden_channels, hidden_channels)
+        self.lin = nn.Linear(hidden_channels, out_channels)
+
+    def forward(self, data):
+        x, edge_index, batch = data.x, data.edge_index, data.batch
+        x = F.relu(self.conv1(x, edge_index))
+        x = F.relu(self.conv2(x, edge_index))
+        x = global_mean_pool(x, batch)
+        return self.lin(x)
+
+
+class GIN(torch.nn.Module):
+    def __init__(self, in_channels, hidden_channels, out_channels):
+        super(GIN, self).__init__()
+        nn1 = nn.Sequential(
+            nn.Linear(in_channels, hidden_channels),
+            nn.ReLU(),
+            nn.Linear(hidden_channels, hidden_channels),
+        )
+        nn2 = nn.Sequential(
+            nn.Linear(hidden_channels, hidden_channels),
+            nn.ReLU(),
+            nn.Linear(hidden_channels, hidden_channels),
+        )
+        self.conv1 = GINConv(nn1)
+        self.conv2 = GINConv(nn2)
+        self.lin = nn.Linear(hidden_channels, out_channels)
+
+    def forward(self, data):
+        x, edge_index, batch = data.x, data.edge_index, data.batch
+        x = F.relu(self.conv1(x, edge_index))
+        x = F.relu(self.conv2(x, edge_index))
+        x = global_mean_pool(x, batch)
+        return self.lin(x)
+
+
+class GAT(torch.nn.Module):
+    def __init__(self, in_channels, hidden_channels, out_channels, heads=4):
+        super(GAT, self).__init__()
+        self.conv1 = GATConv(in_channels, hidden_channels, heads=heads)
+        self.conv2 = GATConv(hidden_channels * heads, hidden_channels, heads=1)
+        self.lin = nn.Linear(hidden_channels, out_channels)
+
+    def forward(self, data):
+        x, edge_index, batch = data.x, data.edge_index, data.batch
+        x = F.elu(self.conv1(x, edge_index))
+        x = F.elu(self.conv2(x, edge_index))
+        x = global_mean_pool(x, batch)
+        return self.lin(x)
+
+
+class GraphSAGE(torch.nn.Module):
+    def __init__(self, in_channels, hidden_channels, out_channels):
+        super(GraphSAGE, self).__init__()
+        self.conv1 = SAGEConv(in_channels, hidden_channels)
+        self.conv2 = SAGEConv(hidden_channels, hidden_channels)
+        self.lin = nn.Linear(hidden_channels, out_channels)
+
+    def forward(self, data):
+        x, edge_index, batch = data.x, data.edge_index, data.batch
+        x = F.relu(self.conv1(x, edge_index))
+        x = F.relu(self.conv2(x, edge_index))
+        x = global_mean_pool(x, batch)
+        return self.lin(x)
diff --git a/models/gp.py b/models/gp.py
new file mode 100644
index 0000000000000000000000000000000000000000..6f4e9b66085de3a6d202d281de005d1163fc5abb
--- /dev/null
+++ b/models/gp.py
@@ -0,0 +1,53 @@
+import torch
+import gpytorch
+from gauche.kernels.fingerprint_kernels.tanimoto_kernel import TanimotoKernel
+from gpytorch.kernels import ScaleKernel
+from gpytorch.means import ConstantMean
+from gpytorch.distributions import MultivariateNormal
+
+
+class ExactGPModel(gpytorch.models.ExactGP):
+    def __init__(self, train_x, train_y, likelihood):
+        super().__init__(train_x, train_y, likelihood)
+        self.mean_module = ConstantMean()
+        self.covar_module = ScaleKernel(TanimotoKernel())
+
+    def forward(self, x):
+        mean_x = self.mean_module(x)
+        covar_x = self.covar_module(x)
+        return MultivariateNormal(mean_x, covar_x)  # type: ignore
+
+
+class TanimotoGP:
+    def __init__(self):
+        self.likelihood = gpytorch.likelihoods.GaussianLikelihood()
+        self.model = None
+        self.train_x = None
+        self.train_y = None
+
+    def fit(self, X, y):
+        self.train_x = torch.tensor(X, dtype=torch.float)
+        self.train_y = torch.tensor(y, dtype=torch.float)
+
+        self.model = ExactGPModel(self.train_x, self.train_y, self.likelihood)
+        self.model.train()
+        self.likelihood.train()
+
+        optimizer = torch.optim.Adam(self.model.parameters(), lr=0.1)
+        mll = gpytorch.mlls.ExactMarginalLogLikelihood(self.likelihood, self.model)
+
+        for i in range(50):
+            optimizer.zero_grad()
+            output = self.model(self.train_x)
+            loss = -1 * mll(output, self.train_y)  # type: ignore
+            loss.backward()  # type: ignore
+            optimizer.step()
+
+    def predict(self, X):
+        self.model.eval()  # type: ignore
+        self.likelihood.eval()
+
+        test_x = torch.tensor(X, dtype=torch.float)
+        with torch.no_grad(), gpytorch.settings.fast_pred_var():
+            preds = self.likelihood(self.model(test_x))  # type: ignore
+            return preds.mean.numpy(), preds.variance.numpy()
diff --git a/models/polyatomic.py b/models/polyatomic.py
new file mode 100644
index 0000000000000000000000000000000000000000..e884d4359b2afcc0c12776cd8e7b057b74fc5e23
--- /dev/null
+++ b/models/polyatomic.py
@@ -0,0 +1,139 @@
+import torch
+import torch_geometric
+import torch.nn as nn
+import torch.nn.functional as F
+from torch_geometric.nn import (
+    PNAConv,
+    global_mean_pool,
+    global_max_pool,
+    global_add_pool,
+)
+from torch_geometric.utils import degree
+
+
+class PolyatomicNet(nn.Module):
+    def __init__(
+        self,
+        node_feat_dim,
+        edge_feat_dim,
+        graph_feat_dim,
+        deg,
+        hidden_dim=128,
+        num_layers=5,
+        dropout=0.1,
+    ):
+        super().__init__()
+        self.graph_feat_dim = graph_feat_dim
+        self.node_emb = nn.Linear(node_feat_dim, hidden_dim)
+        self.deg = deg
+        self.virtualnode_emb = nn.Embedding(1, hidden_dim)
+        self.vn_mlp = nn.Sequential(
+            nn.Linear(hidden_dim, hidden_dim),
+            nn.ReLU(),
+            nn.Linear(hidden_dim, hidden_dim),
+        )
+
+        # For graph-level feature projection
+        self.graph_proj = nn.Sequential(
+            nn.Linear(graph_feat_dim, hidden_dim),
+            nn.ReLU(),
+            nn.Linear(hidden_dim, hidden_dim),
+        )
+
+        # PNAConv requires degree preprocessing
+        self.deg_emb = nn.Embedding(20, hidden_dim)  # cap degree buckets
+
+        aggregators = ["mean", "min", "max", "std"]
+        scalers = ["identity", "amplification", "attenuation"]
+
+        self.convs = nn.ModuleList()
+        self.bns = nn.ModuleList()
+
+        for _ in range(num_layers):
+            conv = PNAConv(
+                in_channels=hidden_dim,
+                out_channels=hidden_dim,
+                aggregators=aggregators,
+                scalers=scalers,
+                edge_dim=edge_feat_dim,
+                towers=4,
+                pre_layers=1,
+                post_layers=1,
+                divide_input=True,
+                deg=deg,
+            )
+            self.convs.append(conv)
+            self.bns.append(nn.BatchNorm1d(hidden_dim))
+
+        self.dropout = nn.Dropout(dropout)
+
+        # Final readout
+        self.readout = nn.Sequential(
+            nn.Linear(hidden_dim * 3, hidden_dim),
+            nn.ReLU(),
+            nn.Dropout(dropout),
+            nn.Linear(hidden_dim, hidden_dim // 2),
+            nn.ReLU(),
+            nn.Linear(hidden_dim // 2, 1),
+        )
+
+    def forward(self, data):
+        x, edge_index, edge_attr, batch = (
+            data.x,
+            data.edge_index,
+            data.edge_attr,
+            data.batch,
+        )
+
+        deg = degree(edge_index[0], x.size(0), dtype=torch.long).clamp(max=19)
+        h = self.node_emb(x) + self.deg_emb(deg)
+
+        vn = self.virtualnode_emb(
+            torch.zeros(batch.max().item() + 1, dtype=torch.long, device=x.device)
+        )
+
+        for conv, bn in zip(self.convs, self.bns):
+            h = h + vn[batch]
+            h = conv(h, edge_index, edge_attr)
+            h = bn(h)
+            h = F.relu(h)
+            h = self.dropout(h)
+            vn = vn + self.vn_mlp(global_mean_pool(h, batch))
+
+        mean_pool = global_mean_pool(h, batch)
+        max_pool = global_max_pool(h, batch)
+        # add_pool = global_add_pool(h, batch)
+
+        max_feat_dim = self.graph_feat_dim
+
+        if hasattr(data, "graph_feats") and isinstance(
+            data, torch_geometric.data.Batch  # type: ignore
+        ):
+            g_proj_list = []
+            for g in data.to_data_list():
+                g_feat = g.graph_feats.to(x.device)
+
+                if g_feat.size(0) < max_feat_dim:
+                    padded = torch.zeros(max_feat_dim, device=g_feat.device)
+                    padded[: g_feat.size(0)] = g_feat
+                    g_feat = padded
+                elif g_feat.size(0) > max_feat_dim:
+                    g_feat = g_feat[:max_feat_dim]
+                g_feat = torch.nan_to_num(g_feat, nan=0.0, posinf=1e5, neginf=-1e5)
+                g_proj_list.append(self.graph_proj(g_feat))
+
+            g_proj = torch.stack(g_proj_list, dim=0)
+
+        else:
+            g_feat = data.graph_feats.to(x.device)
+            if g_feat.size(0) < max_feat_dim:
+                padded = torch.zeros(max_feat_dim, device=g_feat.device)
+                padded[: g_feat.size(0)] = g_feat
+                g_feat = padded
+            elif g_feat.size(0) > max_feat_dim:
+                g_feat = g_feat[:max_feat_dim]
+            g_feat = torch.nan_to_num(g_feat, nan=0.0, posinf=1e5, neginf=-1e5)
+            g_proj = self.graph_proj(g_feat).unsqueeze(0)
+
+        final_input = torch.cat([mean_pool, max_pool, g_proj], dim=1)
+        return self.readout(final_input).view(-1)
diff --git a/notebooks/experiment_lipophil_n=50.ipynb b/notebooks/experiment_lipophil_n=50.ipynb
new file mode 100644
index 0000000000000000000000000000000000000000..327ed292f1e723bdf17520e1209860fa813be779
--- /dev/null
+++ b/notebooks/experiment_lipophil_n=50.ipynb
@@ -0,0 +1,528 @@
+{
+  "cells": [
+    {
+      "cell_type": "code",
+      "execution_count": 1,
+      "metadata": {
+        "id": "RqYoTBJrCcJx"
+      },
+      "outputs": [],
+      "source": [
+        "%%capture\n",
+        "!pip install torch_geometric rdkit\n",
+        "!pip install torch-scatter -f https://data.pyg.org/whl/torch-$(python -c \"import torch; print(torch.__version__)\").html"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 2,
+      "metadata": {
+        "id": "M0suAYOT5R-N"
+      },
+      "outputs": [],
+      "source": [
+        "# Standard library\n",
+        "from collections import defaultdict\n",
+        "from typing import List, Tuple\n",
+        "import importlib.resources as pkg_resources\n",
+        "from multiprocessing.pool import ThreadPool\n",
+        "\n",
+        "# Third-party scientific stack\n",
+        "import numpy as np\n",
+        "import pandas as pd\n",
+        "from scipy.sparse import coo_matrix\n",
+        "from scipy.sparse.linalg import eigsh\n",
+        "\n",
+        "# RDKit\n",
+        "from rdkit import Chem\n",
+        "\n",
+        "# PyTorch core\n",
+        "import torch\n",
+        "import torch.nn as nn\n",
+        "import torch.nn.functional as F\n",
+        "\n",
+        "# PyTorch Geometric\n",
+        "import torch_geometric\n",
+        "from torch_geometric.data import Data, Batch, DataLoader\n",
+        "from torch_geometric.nn import GCNConv, GINConv, BatchNorm, global_mean_pool\n",
+        "from torch_geometric.loader import DataLoader as PyGDataLoader"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 3,
+      "metadata": {
+        "colab": {
+          "base_uri": "https://localhost:8080/"
+        },
+        "id": "4Wginy3UChb_",
+        "outputId": "981c9246-0f1c-403b-bac3-fc4941611c14"
+      },
+      "outputs": [
+        {
+          "name": "stdout",
+          "output_type": "stream",
+          "text": [
+            "Drive already mounted at /content/drive; to attempt to forcibly remount, call drive.mount(\"/content/drive\", force_remount=True).\n"
+          ]
+        }
+      ],
+      "source": [
+        "from google.colab import drive\n",
+        "drive.mount('/content/drive')"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 4,
+      "metadata": {
+        "id": "obXQxOveCM9l"
+      },
+      "outputs": [],
+      "source": [
+        "def set_seed(seed):\n",
+        "    \"\"\"\n",
+        "    Fix all random seeds for reproducibility across Python, NumPy, and PyTorch.\n",
+        "    \"\"\"\n",
+        "    import random\n",
+        "    random.seed(seed)\n",
+        "    np.random.seed(seed)\n",
+        "    torch.manual_seed(seed)\n",
+        "    if torch.cuda.is_available():\n",
+        "        torch.cuda.manual_seed_all(seed)\n",
+        "    torch.backends.cudnn.deterministic = True\n",
+        "    torch.backends.cudnn.benchmark = False\n",
+        "\n",
+        "set_seed(42)"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 5,
+      "metadata": {
+        "id": "fYyEoAXuCM9m"
+      },
+      "outputs": [],
+      "source": [
+        "import torch\n",
+        "import torch.nn as nn\n",
+        "import torch.nn.functional as F\n",
+        "from torch_geometric.nn import (\n",
+        "    PNAConv,\n",
+        "    global_mean_pool,\n",
+        "    global_max_pool,\n",
+        "    global_add_pool\n",
+        ")\n",
+        "from torch_geometric.utils import degree\n",
+        "\n",
+        "class PolyatomicNet(nn.Module):\n",
+        "    def __init__(self, node_feat_dim, edge_feat_dim, graph_feat_dim,deg,\n",
+        "                 hidden_dim=128, num_layers=5, dropout=0.1):\n",
+        "        super().__init__()\n",
+        "\n",
+        "        self.node_emb = nn.Linear(node_feat_dim, hidden_dim)\n",
+        "        self.deg = deg\n",
+        "        self.virtualnode_emb = nn.Embedding(1, hidden_dim)\n",
+        "        self.vn_mlp = nn.Sequential(\n",
+        "            nn.Linear(hidden_dim, hidden_dim),\n",
+        "            nn.ReLU(),\n",
+        "            nn.Linear(hidden_dim, hidden_dim)\n",
+        "        )\n",
+        "\n",
+        "        # For graph-level feature projection\n",
+        "        self.graph_proj = nn.Sequential(\n",
+        "            nn.Linear(graph_feat_dim, hidden_dim),\n",
+        "            nn.ReLU(),\n",
+        "            nn.Linear(hidden_dim, hidden_dim)\n",
+        "        )\n",
+        "\n",
+        "        # PNAConv requires degree preprocessing\n",
+        "        self.deg_emb = nn.Embedding(20, hidden_dim)  # cap degree buckets\n",
+        "\n",
+        "        aggregators = ['mean', 'min', 'max', 'std']\n",
+        "        scalers = ['identity', 'amplification', 'attenuation']\n",
+        "\n",
+        "        self.convs = nn.ModuleList()\n",
+        "        self.bns = nn.ModuleList()\n",
+        "\n",
+        "        for _ in range(num_layers):\n",
+        "            conv = PNAConv(\n",
+        "                in_channels=hidden_dim,\n",
+        "                out_channels=hidden_dim,\n",
+        "                aggregators=aggregators,\n",
+        "                scalers=scalers,\n",
+        "                edge_dim=edge_feat_dim,\n",
+        "                towers=4,\n",
+        "                pre_layers=1,\n",
+        "                post_layers=1,\n",
+        "                divide_input=True,\n",
+        "                deg=deg\n",
+        "            )\n",
+        "            self.convs.append(conv)\n",
+        "            self.bns.append(nn.BatchNorm1d(hidden_dim))\n",
+        "\n",
+        "        self.dropout = nn.Dropout(dropout)\n",
+        "\n",
+        "        # Final readout\n",
+        "        self.readout = nn.Sequential(\n",
+        "            nn.Linear(hidden_dim * 3, hidden_dim),\n",
+        "            nn.ReLU(),\n",
+        "            nn.Dropout(dropout),\n",
+        "            nn.Linear(hidden_dim, hidden_dim // 2),\n",
+        "            nn.ReLU(),\n",
+        "            nn.Linear(hidden_dim // 2, 1),\n",
+        "        )\n",
+        "\n",
+        "    def forward(self, data):\n",
+        "        x, edge_index, edge_attr, batch = (\n",
+        "            data.x,\n",
+        "            data.edge_index,\n",
+        "            data.edge_attr,\n",
+        "            data.batch,\n",
+        "        )\n",
+        "\n",
+        "        deg = degree(edge_index[0], x.size(0), dtype=torch.long).clamp(max=19)\n",
+        "        h = self.node_emb(x) + self.deg_emb(deg)\n",
+        "\n",
+        "        vn = self.virtualnode_emb(\n",
+        "            torch.zeros(batch.max().item() + 1, dtype=torch.long, device=x.device)\n",
+        "        )\n",
+        "\n",
+        "        for conv, bn in zip(self.convs, self.bns):\n",
+        "            h = h + vn[batch]\n",
+        "            h = conv(h, edge_index, edge_attr)\n",
+        "            h = bn(h)\n",
+        "            h = F.relu(h)\n",
+        "            h = self.dropout(h)\n",
+        "            vn = vn + self.vn_mlp(global_mean_pool(h, batch))\n",
+        "\n",
+        "        mean_pool = global_mean_pool(h, batch)\n",
+        "        max_pool  = global_max_pool(h, batch)\n",
+        "        # add_pool  = global_add_pool(h, batch)\n",
+        "\n",
+        "        # graph_feats shape: [batch_size, graph_feat_dim]\n",
+        "        if hasattr(data, 'graph_feats') and isinstance(data, torch_geometric.data.Batch):\n",
+        "            g_feats = torch.stack([g.graph_feats for g in data.to_data_list()], dim=0).to(x.device)\n",
+        "        else:\n",
+        "            g_feats = data.graph_feats.unsqueeze(0).to(x.device)\n",
+        "        g_proj = self.graph_proj(g_feats)\n",
+        "\n",
+        "        final_input = torch.cat([mean_pool, max_pool, g_proj], dim=1)\n",
+        "        return self.readout(final_input).view(-1)"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 6,
+      "metadata": {
+        "id": "daTRiHSFCM9m"
+      },
+      "outputs": [],
+      "source": [
+        "from torch.amp import autocast, GradScaler\n",
+        "from sklearn.metrics import mean_absolute_error, mean_squared_error\n",
+        "\n",
+        "scaler_grad = GradScaler()\n",
+        "\n",
+        "def train(model, loader, optimizer, loss_fn, scaler=scaler_grad, accum_steps=8):\n",
+        "    model.train()\n",
+        "    total_loss = 0.0\n",
+        "    optimizer.zero_grad()\n",
+        "\n",
+        "    for i, batch in enumerate(loader):\n",
+        "        batch = batch.to(device)\n",
+        "        with autocast(device_type='cuda', dtype=torch.float16):\n",
+        "            output = model(batch)\n",
+        "            loss = loss_fn(output, batch.y.view(-1)) / accum_steps\n",
+        "\n",
+        "        scaler_grad.scale(loss).backward()\n",
+        "\n",
+        "        if (i + 1) % accum_steps == 0 or (i + 1 == len(loader)):\n",
+        "            scaler.step(optimizer)\n",
+        "            scaler.update()\n",
+        "            optimizer.zero_grad()\n",
+        "\n",
+        "        total_loss += loss.item() * batch.num_graphs * accum_steps\n",
+        "\n",
+        "    return total_loss / len(loader.dataset)\n",
+        "\n",
+        "def compute_metrics_with_ci(trues, preds, n_boot=2000, alpha=0.05, seed=42):\n",
+        "    trues = np.array(trues)\n",
+        "    preds = np.array(preds)\n",
+        "    mae = mean_absolute_error(trues, preds)\n",
+        "    rmse = np.sqrt(mean_squared_error(trues, preds))\n",
+        "\n",
+        "    rng = np.random.RandomState(seed)\n",
+        "    mae_samples, rmse_samples = [], []\n",
+        "    n = len(trues)\n",
+        "    for _ in range(n_boot):\n",
+        "        idx = rng.randint(0, n, n)\n",
+        "        t, p = trues[idx], preds[idx]\n",
+        "        mae_samples.append(mean_absolute_error(t, p))\n",
+        "        rmse_samples.append(np.sqrt(mean_squared_error(t, p)))\n",
+        "\n",
+        "    lower, upper = 100 * alpha / 2, 100 * (1 - alpha / 2)\n",
+        "    mae_ci = (np.percentile(mae_samples, lower), np.percentile(mae_samples, upper))\n",
+        "    rmse_ci = (np.percentile(rmse_samples, lower), np.percentile(rmse_samples, upper))\n",
+        "    return {'mae': mae, 'mae_ci': mae_ci, 'rmse': rmse, 'rmse_ci': rmse_ci}\n",
+        "\n",
+        "def evaluate(model, loader):\n",
+        "    model.eval()\n",
+        "    preds, trues = [], []\n",
+        "    with torch.no_grad(), autocast(device_type='cuda', dtype=torch.float16):\n",
+        "        for batch in loader:\n",
+        "            batch = batch.to(device)\n",
+        "            out = model(batch)\n",
+        "            preds.append(out.view(-1))\n",
+        "            trues.append(batch.y.view(-1))\n",
+        "    preds = torch.cat(preds)\n",
+        "    trues = torch.cat(trues)\n",
+        "    return torch.sqrt(torch.mean((preds - trues) ** 2)).item()\n",
+        "\n",
+        "def evaluate_with_ci(model, loader):\n",
+        "    model.eval()\n",
+        "    preds, trues = [], []\n",
+        "    with torch.no_grad(), autocast(device_type='cuda', dtype=torch.float16):\n",
+        "        for batch in loader:\n",
+        "            batch = batch.to(device)\n",
+        "            out = model(batch)\n",
+        "            y_true = batch.y.view(-1).cpu().tolist()\n",
+        "            y_pred = out.view(-1).cpu().tolist()\n",
+        "            trues.extend(y_true)\n",
+        "            preds.extend(y_pred)\n",
+        "    return compute_metrics_with_ci(trues, preds)\n",
+        "\n"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 7,
+      "metadata": {
+        "id": "b7jK5FEjCM9m"
+      },
+      "outputs": [],
+      "source": [
+        "loading = True\n",
+        "if loading:\n",
+        "    train_set = torch.load('/content/drive/MyDrive/lipophil_polyatomic_data/polyatomic_data_lipophil.pt', weights_only=False)\n",
+        "    test_set = torch.load('/content/drive/MyDrive/lipophil_polyatomic_data/polyatomic_test_data_lipophil.pt', weights_only=False)"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 8,
+      "metadata": {
+        "id": "aT9Ljr-SgTsE"
+      },
+      "outputs": [],
+      "source": [
+        "import warnings\n",
+        "warnings.filterwarnings(\"ignore\", message=\".*An output with one or more elements was resized.*\")\n",
+        "warnings.filterwarnings(\"ignore\", message=\".*FutureWarning:.*\")\n",
+        "warnings.filterwarnings(\"ignore\", category=UserWarning, module=\"torch.optim.lr_scheduler\")"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 9,
+      "metadata": {
+        "id": "_ZBbQn-98XEu"
+      },
+      "outputs": [],
+      "source": [
+        "from torch_geometric.loader import DataLoader\n",
+        "\n",
+        "train_loader = DataLoader(train_set, batch_size=128, shuffle=True, num_workers=8, pin_memory=True)\n",
+        "test_loader  = DataLoader(test_set,  batch_size=128)"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 10,
+      "metadata": {
+        "id": "XchdS-ZoCM9m"
+      },
+      "outputs": [],
+      "source": [
+        "node_feat_dim = train_set[0].x.shape[1]\n",
+        "edge_feat_dim = train_set[0].edge_attr.shape[1]\n",
+        "graph_feat_dim = train_set[0].graph_feats.shape[0]\n",
+        "\n",
+        "from torch_geometric.utils import degree\n",
+        "\n",
+        "deg = torch.zeros(128, dtype=torch.long)\n",
+        "\n",
+        "for data in train_loader:\n",
+        "    d = degree(data.edge_index[1], num_nodes=data.num_nodes, dtype=torch.long)\n",
+        "    bc = torch.bincount(d, minlength=deg.size(0))\n",
+        "    if bc.size(0) > deg.size(0):\n",
+        "        new_deg = torch.zeros(bc.size(0), dtype=torch.long)\n",
+        "        new_deg[:deg.size(0)] = deg\n",
+        "        deg = new_deg\n",
+        "    deg += bc\n",
+        "\n",
+        "model = PolyatomicNet(\n",
+        "    node_feat_dim=node_feat_dim,\n",
+        "    edge_feat_dim=edge_feat_dim,\n",
+        "    graph_feat_dim=graph_feat_dim,\n",
+        "    deg=deg,\n",
+        ")\n",
+        "\n",
+        "input_dim = train_set[0].x.size(1)\n",
+        "optimizer = torch.optim.Adam(model.parameters(), lr=1e-3)\n",
+        "scheduler = torch.optim.lr_scheduler.ReduceLROnPlateau(\n",
+        "    optimizer, mode='min', patience=10, factor=0.5, verbose=True\n",
+        ")\n",
+        "loss_fn   = nn.SmoothL1Loss(beta=0.5)\n",
+        "\n",
+        "device = torch.device(\"cuda\" if torch.cuda.is_available() else \"cpu\")\n",
+        "model = model.to(device)"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 11,
+      "metadata": {
+        "colab": {
+          "base_uri": "https://localhost:8080/"
+        },
+        "id": "Sp8U1CA2JmoL",
+        "outputId": "2239fd38-c080-43d6-ac3c-8a1a1a8e1421"
+      },
+      "outputs": [
+        {
+          "name": "stdout",
+          "output_type": "stream",
+          "text": [
+            "Epoch 01 | Train Loss: 0.5943 | Test MAE: 0.8046 (95% CI [0.7590, 0.8513]) | Test RMSE: 1.0218 (95% CI [0.9617, 1.0806])\n",
+            "Epoch 02 | Train Loss: 0.5771 | Test MAE: 0.8002 (95% CI [0.7539, 0.8467]) | Test RMSE: 1.0185 (95% CI [0.9580, 1.0792])\n",
+            "Epoch 03 | Train Loss: 0.5605 | Test MAE: 0.7535 (95% CI [0.7103, 0.7986]) | Test RMSE: 0.9599 (95% CI [0.9031, 1.0171])\n",
+            "Epoch 04 | Train Loss: 0.5315 | Test MAE: 0.7404 (95% CI [0.7016, 0.7805]) | Test RMSE: 0.9239 (95% CI [0.8766, 0.9719])\n",
+            "Epoch 05 | Train Loss: 0.5032 | Test MAE: 0.8859 (95% CI [0.8412, 0.9308]) | Test RMSE: 1.0662 (95% CI [1.0193, 1.1121])\n",
+            "Epoch 06 | Train Loss: 0.5014 | Test MAE: 0.7826 (95% CI [0.7362, 0.8297]) | Test RMSE: 1.0081 (95% CI [0.9490, 1.0657])\n",
+            "Epoch 07 | Train Loss: 0.4802 | Test MAE: 0.7119 (95% CI [0.6728, 0.7523]) | Test RMSE: 0.8873 (95% CI [0.8403, 0.9350])\n",
+            "Epoch 08 | Train Loss: 0.4727 | Test MAE: 0.7104 (95% CI [0.6703, 0.7509]) | Test RMSE: 0.8859 (95% CI [0.8378, 0.9337])\n",
+            "Epoch 09 | Train Loss: 0.4673 | Test MAE: 0.7104 (95% CI [0.6729, 0.7490]) | Test RMSE: 0.8803 (95% CI [0.8345, 0.9273])\n",
+            "Epoch 10 | Train Loss: 0.4557 | Test MAE: 0.7119 (95% CI [0.6721, 0.7506]) | Test RMSE: 0.8815 (95% CI [0.8354, 0.9291])\n",
+            "Epoch 11 | Train Loss: 0.4598 | Test MAE: 0.7039 (95% CI [0.6664, 0.7417]) | Test RMSE: 0.8657 (95% CI [0.8221, 0.9104])\n",
+            "Epoch 12 | Train Loss: 0.4408 | Test MAE: 0.7127 (95% CI [0.6723, 0.7565]) | Test RMSE: 0.9122 (95% CI [0.8589, 0.9676])\n",
+            "Epoch 13 | Train Loss: 0.4392 | Test MAE: 0.6718 (95% CI [0.6346, 0.7091]) | Test RMSE: 0.8371 (95% CI [0.7915, 0.8842])\n",
+            "Epoch 14 | Train Loss: 0.4239 | Test MAE: 0.9362 (95% CI [0.8893, 0.9794]) | Test RMSE: 1.1119 (95% CI [1.0635, 1.1551])\n",
+            "Epoch 15 | Train Loss: 0.4135 | Test MAE: 0.8397 (95% CI [0.7930, 0.8918]) | Test RMSE: 1.0707 (95% CI [1.0128, 1.1294])\n",
+            "Epoch 16 | Train Loss: 0.3985 | Test MAE: 0.7541 (95% CI [0.7098, 0.7995]) | Test RMSE: 0.9647 (95% CI [0.9087, 1.0179])\n",
+            "Epoch 17 | Train Loss: 0.4162 | Test MAE: 0.7120 (95% CI [0.6718, 0.7565]) | Test RMSE: 0.9148 (95% CI [0.8641, 0.9684])\n",
+            "Epoch 18 | Train Loss: 0.3940 | Test MAE: 0.6237 (95% CI [0.5877, 0.6614]) | Test RMSE: 0.7984 (95% CI [0.7517, 0.8465])\n",
+            "Epoch 19 | Train Loss: 0.3880 | Test MAE: 0.6442 (95% CI [0.6067, 0.6835]) | Test RMSE: 0.8313 (95% CI [0.7835, 0.8805])\n",
+            "Epoch 20 | Train Loss: 0.3973 | Test MAE: 0.6318 (95% CI [0.5954, 0.6711]) | Test RMSE: 0.8211 (95% CI [0.7725, 0.8727])\n",
+            "Epoch 21 | Train Loss: 0.3763 | Test MAE: 0.5911 (95% CI [0.5569, 0.6279]) | Test RMSE: 0.7676 (95% CI [0.7202, 0.8155])\n",
+            "Epoch 22 | Train Loss: 0.3671 | Test MAE: 0.6434 (95% CI [0.6052, 0.6847]) | Test RMSE: 0.8352 (95% CI [0.7863, 0.8878])\n",
+            "Epoch 23 | Train Loss: 0.3604 | Test MAE: 0.6489 (95% CI [0.6116, 0.6905]) | Test RMSE: 0.8388 (95% CI [0.7894, 0.8894])\n",
+            "Epoch 24 | Train Loss: 0.3413 | Test MAE: 0.6602 (95% CI [0.6228, 0.6978]) | Test RMSE: 0.8235 (95% CI [0.7787, 0.8676])\n",
+            "Epoch 25 | Train Loss: 0.3413 | Test MAE: 0.6013 (95% CI [0.5652, 0.6375]) | Test RMSE: 0.7824 (95% CI [0.7354, 0.8300])\n",
+            "Epoch 26 | Train Loss: 0.3379 | Test MAE: 0.6744 (95% CI [0.6387, 0.7120]) | Test RMSE: 0.8354 (95% CI [0.7897, 0.8826])\n",
+            "Epoch 27 | Train Loss: 0.3287 | Test MAE: 0.6842 (95% CI [0.6454, 0.7249]) | Test RMSE: 0.8793 (95% CI [0.8273, 0.9300])\n",
+            "Epoch 28 | Train Loss: 0.3380 | Test MAE: 0.5912 (95% CI [0.5562, 0.6268]) | Test RMSE: 0.7654 (95% CI [0.7200, 0.8120])\n",
+            "Epoch 29 | Train Loss: 0.3172 | Test MAE: 0.6528 (95% CI [0.6163, 0.6938]) | Test RMSE: 0.8352 (95% CI [0.7907, 0.8830])\n",
+            "Epoch 30 | Train Loss: 0.3174 | Test MAE: 0.9994 (95% CI [0.9520, 1.0473]) | Test RMSE: 1.1705 (95% CI [1.1227, 1.2189])\n",
+            "Epoch 31 | Train Loss: 0.3206 | Test MAE: 0.7928 (95% CI [0.7496, 0.8394]) | Test RMSE: 0.9942 (95% CI [0.9428, 1.0472])\n",
+            "Epoch 32 | Train Loss: 0.3183 | Test MAE: 0.5625 (95% CI [0.5288, 0.5980]) | Test RMSE: 0.7300 (95% CI [0.6829, 0.7789])\n",
+            "Epoch 33 | Train Loss: 0.3149 | Test MAE: 0.6162 (95% CI [0.5791, 0.6523]) | Test RMSE: 0.8013 (95% CI [0.7536, 0.8487])\n",
+            "Epoch 34 | Train Loss: 0.3104 | Test MAE: 0.6204 (95% CI [0.5827, 0.6592]) | Test RMSE: 0.7950 (95% CI [0.7504, 0.8436])\n",
+            "Epoch 35 | Train Loss: 0.3050 | Test MAE: 0.5997 (95% CI [0.5628, 0.6359]) | Test RMSE: 0.7868 (95% CI [0.7366, 0.8359])\n",
+            "Epoch 36 | Train Loss: 0.3138 | Test MAE: 0.5355 (95% CI [0.5031, 0.5705]) | Test RMSE: 0.7058 (95% CI [0.6588, 0.7543])\n",
+            "Epoch 37 | Train Loss: 0.2936 | Test MAE: 0.7361 (95% CI [0.6955, 0.7777]) | Test RMSE: 0.9210 (95% CI [0.8731, 0.9689])\n",
+            "Epoch 38 | Train Loss: 0.2766 | Test MAE: 0.5961 (95% CI [0.5623, 0.6318]) | Test RMSE: 0.7625 (95% CI [0.7154, 0.8112])\n",
+            "Epoch 39 | Train Loss: 0.2824 | Test MAE: 0.5254 (95% CI [0.4937, 0.5598]) | Test RMSE: 0.6938 (95% CI [0.6469, 0.7405])\n",
+            "Epoch 40 | Train Loss: 0.2883 | Test MAE: 0.6495 (95% CI [0.6102, 0.6912]) | Test RMSE: 0.8463 (95% CI [0.7953, 0.8971])\n",
+            "Epoch 41 | Train Loss: 0.2879 | Test MAE: 0.7258 (95% CI [0.6879, 0.7659]) | Test RMSE: 0.8936 (95% CI [0.8490, 0.9398])\n",
+            "Epoch 42 | Train Loss: 0.2796 | Test MAE: 0.6922 (95% CI [0.6523, 0.7335]) | Test RMSE: 0.8885 (95% CI [0.8383, 0.9384])\n",
+            "Epoch 43 | Train Loss: 0.2775 | Test MAE: 0.6467 (95% CI [0.6087, 0.6852]) | Test RMSE: 0.8160 (95% CI [0.7681, 0.8654])\n",
+            "Epoch 44 | Train Loss: 0.2754 | Test MAE: 0.6010 (95% CI [0.5643, 0.6381]) | Test RMSE: 0.7886 (95% CI [0.7390, 0.8376])\n",
+            "Epoch 45 | Train Loss: 0.2635 | Test MAE: 0.5278 (95% CI [0.4958, 0.5620]) | Test RMSE: 0.6978 (95% CI [0.6502, 0.7458])\n",
+            "Epoch 46 | Train Loss: 0.2594 | Test MAE: 0.5359 (95% CI [0.5006, 0.5720]) | Test RMSE: 0.7229 (95% CI [0.6721, 0.7738])\n",
+            "Epoch 47 | Train Loss: 0.2599 | Test MAE: 0.5426 (95% CI [0.5093, 0.5773]) | Test RMSE: 0.7057 (95% CI [0.6610, 0.7515])\n",
+            "Epoch 48 | Train Loss: 0.2649 | Test MAE: 0.5860 (95% CI [0.5506, 0.6228]) | Test RMSE: 0.7665 (95% CI [0.7181, 0.8148])\n",
+            "Epoch 49 | Train Loss: 0.2507 | Test MAE: 0.5366 (95% CI [0.5050, 0.5700]) | Test RMSE: 0.7033 (95% CI [0.6608, 0.7471])\n"
+          ]
+        }
+      ],
+      "source": [
+        "history = {}\n",
+        "N = 50\n",
+        "for epoch in range(1, N):\n",
+        "    tr_loss = train(model, train_loader, optimizer, loss_fn)\n",
+        "    metrics = evaluate_with_ci(model, test_loader)\n",
+        "    print(f\"Epoch {epoch:02d} | Train Loss: {tr_loss:.4f} | \"\n",
+        "          f\"Test MAE: {metrics['mae']:.4f} (95% CI [{metrics['mae_ci'][0]:.4f}, {metrics['mae_ci'][1]:.4f}]) | \"\n",
+        "          f\"Test RMSE: {metrics['rmse']:.4f} (95% CI [{metrics['rmse_ci'][0]:.4f}, {metrics['rmse_ci'][1]:.4f}])\")\n",
+        "    history[epoch] = metrics\n",
+        "    scheduler.step(metrics['mae'])"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": 12,
+      "metadata": {
+        "colab": {
+          "base_uri": "https://localhost:8080/"
+        },
+        "id": "bCUfyuUlKjJb",
+        "outputId": "58469f70-ea2a-4a04-951f-7ee9f902dba7"
+      },
+      "outputs": [
+        {
+          "name": "stdout",
+          "output_type": "stream",
+          "text": [
+            "********************\n",
+            "Test MAE: 0.5366 (95% CI [0.5050, 0.5700])\n",
+            "Test RMSE: 0.7033 (95% CI [0.6608, 0.7471])\n",
+            "********************\n"
+          ]
+        }
+      ],
+      "source": [
+        "final = history[N-1]\n",
+        "print(\"*\"*20)\n",
+        "print(f\"Test MAE: {final['mae']:.4f} (95% CI [{final['mae_ci'][0]:.4f}, {final['mae_ci'][1]:.4f}])\")\n",
+        "print(f\"Test RMSE: {final['rmse']:.4f} (95% CI [{final['rmse_ci'][0]:.4f}, {final['rmse_ci'][1]:.4f}])\")\n",
+        "print(\"*\"*20)"
+      ]
+    },
+    {
+      "cell_type": "code",
+      "execution_count": null,
+      "metadata": {
+        "id": "p12w2xn4Lb-U"
+      },
+      "outputs": [],
+      "source": []
+    }
+  ],
+  "metadata": {
+    "accelerator": "GPU",
+    "colab": {
+      "gpuType": "T4",
+      "machine_shape": "hm",
+      "provenance": []
+    },
+    "kernelspec": {
+      "display_name": "Python 3",
+      "name": "python3"
+    },
+    "language_info": {
+      "codemirror_mode": {
+        "name": "ipython",
+        "version": 3
+      },
+      "file_extension": ".py",
+      "mimetype": "text/x-python",
+      "name": "python",
+      "nbconvert_exporter": "python",
+      "pygments_lexer": "ipython3",
+      "version": "3.12.11"
+    }
+  },
+  "nbformat": 4,
+  "nbformat_minor": 0
+}
diff --git a/plotting/latex_table/bindingdb.tex b/plotting/latex_table/bindingdb.tex
new file mode 100644
index 0000000000000000000000000000000000000000..f3cd58dd7f8559d72cbdf8c727c881ddd0919efe
--- /dev/null
+++ b/plotting/latex_table/bindingdb.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{BINDINGDB} & GAT (ECFP) & 1.512 \pm 0.055 & 1.235 \pm 0.053 & 1.7750 \pm 0.2480 & 1.3360 \pm 0.1105 \\
+ & GAT (SELFIES) & 1.488 \pm 0.029 & 1.227 \pm 0.023 & 1.7820 \pm 0.2440 & 1.3600 \pm 0.1145 \\
+ & GAT (SMILES) & 1.491 \pm 0.028 & 1.230 \pm 0.020 & 1.7540 \pm 0.2395 & 1.3560 \pm 0.1100 \\
+ & GCN (ECFP) & 1.508 \pm 0.058 & 1.231 \pm 0.056 & 1.7620 \pm 0.2620 & 1.3220 \pm 0.1125 \\
+ & GCN (SELFIES) & 1.492 \pm 0.031 & 1.231 \pm 0.023 & 1.7700 \pm 0.2485 & 1.3590 \pm 0.1110 \\
+ & GCN (SMILES) & 1.495 \pm 0.031 & 1.234 \pm 0.023 & 1.8240 \pm 0.2750 & 1.3740 \pm 0.1210 \\
+ & GIN (ECFP) & 1.520 \pm 0.050 & 1.253 \pm 0.044 & 1.7830 \pm 0.2580 & 1.3540 \pm 0.1135 \\
+ & GIN (SELFIES) & 1.494 \pm 0.030 & 1.231 \pm 0.025 & 1.7550 \pm 0.2410 & 1.3450 \pm 0.1095 \\
+ & GIN (SMILES) & 1.494 \pm 0.032 & 1.230 \pm 0.027 & 1.7440 \pm 0.2420 & 1.3390 \pm 0.1070 \\
+ & POLYATOMIC & 1.479 \pm 0.034 & 1.211 \pm 0.030 & 1.7710 \pm 0.2420 & 1.3650 \pm 0.1080 \\
+ & SAGE (ECFP) & 1.506 \pm 0.054 & 1.235 \pm 0.046 & 1.7720 \pm 0.2610 & 1.3450 \pm 0.1140 \\
+ & SAGE (SELFIES) & 1.493 \pm 0.031 & 1.234 \pm 0.024 & 1.9120 \pm 0.3785 & 1.3760 \pm 0.1220 \\
+ & SAGE (SMILES) & 1.493 \pm 0.030 & 1.232 \pm 0.024 & 1.7870 \pm 0.2450 & 1.3810 \pm 0.1105 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/latex_table/boilingpoint.tex b/plotting/latex_table/boilingpoint.tex
new file mode 100644
index 0000000000000000000000000000000000000000..718bebc3c2c5f7bd1365ccd55d6476e82c6cfb59
--- /dev/null
+++ b/plotting/latex_table/boilingpoint.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{BOILINGPOINT} & GAT (ECFP) & 56.831 \pm 1.794 & 43.534 \pm 1.438 & 53.2660 \pm 4.5465 & 40.3050 \pm 3.2910 \\
+ & GAT (SELFIES) & 55.602 \pm 1.883 & 42.244 \pm 1.894 & 56.0480 \pm 5.4735 & 40.4770 \pm 3.9400 \\
+ & GAT (SMILES) & 55.240 \pm 2.739 & 41.337 \pm 2.469 & 60.7780 \pm 5.1350 & 45.3330 \pm 4.0420 \\
+ & GCN (ECFP) & 57.010 \pm 1.529 & 43.315 \pm 1.254 & 54.6140 \pm 4.5240 & 41.7490 \pm 3.6545 \\
+ & GCN (SELFIES) & 61.200 \pm 1.848 & 47.294 \pm 1.035 & 62.3820 \pm 5.2935 & 46.8430 \pm 4.1720 \\
+ & GCN (SMILES) & 61.586 \pm 1.292 & 47.662 \pm 1.277 & 59.0360 \pm 4.8840 & 43.9270 \pm 3.7900 \\
+ & GIN (ECFP) & 58.744 \pm 1.789 & 45.098 \pm 2.000 & 57.3840 \pm 5.0375 & 43.2210 \pm 3.6790 \\
+ & GIN (SELFIES) & 58.629 \pm 0.867 & 44.500 \pm 0.975 & 57.8800 \pm 4.8570 & 42.4450 \pm 3.8065 \\
+ & GIN (SMILES) & 59.282 \pm 2.271 & 45.235 \pm 2.034 & 57.1610 \pm 4.9560 & 42.1930 \pm 3.7810 \\
+ & POLYATOMIC & 49.089 \pm 2.425 & 33.893 \pm 1.592 & 50.6350 \pm 6.4695 & 33.2600 \pm 3.6895 \\
+ & SAGE (ECFP) & 57.161 \pm 1.253 & 43.714 \pm 0.873 & 55.2450 \pm 4.4265 & 42.1960 \pm 3.4290 \\
+ & SAGE (SELFIES) & 54.345 \pm 2.264 & 40.948 \pm 1.797 & 53.0400 \pm 5.7445 & 37.4580 \pm 3.5905 \\
+ & SAGE (SMILES) & 54.284 \pm 3.661 & 40.291 \pm 3.086 & 53.0110 \pm 5.5890 & 36.5630 \pm 3.7300 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/latex_table/esol.tex b/plotting/latex_table/esol.tex
new file mode 100644
index 0000000000000000000000000000000000000000..c5fb1deb3313d24e762ec7e08a7875a4f15edf34
--- /dev/null
+++ b/plotting/latex_table/esol.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{ESOL} & GAT (ECFP) & 1.226 \pm 0.070 & 0.929 \pm 0.051 & 1.1730 \pm 0.1300 & 0.8790 \pm 0.1060 \\
+ & GAT (SELFIES) & 1.170 \pm 0.117 & 0.902 \pm 0.082 & 0.9850 \pm 0.1210 & 0.7440 \pm 0.0890 \\
+ & GAT (SMILES) & 1.085 \pm 0.125 & 0.834 \pm 0.087 & 1.1400 \pm 0.1200 & 0.8710 \pm 0.0945 \\
+ & GCN (ECFP) & 1.223 \pm 0.057 & 0.932 \pm 0.048 & 1.1710 \pm 0.1220 & 0.8880 \pm 0.0960 \\
+ & GCN (SELFIES) & 1.279 \pm 0.114 & 0.977 \pm 0.085 & 1.2750 \pm 0.1530 & 0.9490 \pm 0.1070 \\
+ & GCN (SMILES) & 1.240 \pm 0.172 & 0.958 \pm 0.125 & 1.2970 \pm 0.1690 & 0.9460 \pm 0.1125 \\
+ & GIN (ECFP) & 1.155 \pm 0.051 & 0.878 \pm 0.030 & 1.1070 \pm 0.1190 & 0.8500 \pm 0.0915 \\
+ & GIN (SELFIES) & 1.247 \pm 0.172 & 0.940 \pm 0.138 & 1.3940 \pm 0.1890 & 0.9990 \pm 0.1235 \\
+ & GIN (SMILES) & 1.196 \pm 0.082 & 0.908 \pm 0.068 & 1.3370 \pm 0.1570 & 0.9960 \pm 0.1170 \\
+ & POLYATOMIC & 0.681 \pm 0.032 & 0.508 \pm 0.026 & 0.8290 \pm 0.1480 & 0.5930 \pm 0.0725 \\
+ & SAGE (ECFP) & 1.218 \pm 0.076 & 0.922 \pm 0.058 & 1.1870 \pm 0.1175 & 0.8960 \pm 0.1040 \\
+ & SAGE (SELFIES) & 1.055 \pm 0.116 & 0.802 \pm 0.080 & 0.9970 \pm 0.1215 & 0.7460 \pm 0.0840 \\
+ & SAGE (SMILES) & 1.068 \pm 0.113 & 0.819 \pm 0.079 & 1.0890 \pm 0.1380 & 0.8140 \pm 0.0940 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/latex_table/freesolv.tex b/plotting/latex_table/freesolv.tex
new file mode 100644
index 0000000000000000000000000000000000000000..603315dae78b69580cf47b8dfdbd544d27bfa5fd
--- /dev/null
+++ b/plotting/latex_table/freesolv.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{FREESOLV} & GAT (ECFP) & 1.980 \pm 0.227 & 1.324 \pm 0.137 & 2.5360 \pm 0.7505 & 1.7260 \pm 0.3340 \\
+ & GAT (SELFIES) & 2.787 \pm 0.361 & 2.059 \pm 0.334 & 3.6720 \pm 0.7910 & 2.7010 \pm 0.4400 \\
+ & GAT (SMILES) & 2.777 \pm 0.373 & 2.070 \pm 0.305 & 3.7270 \pm 0.8130 & 2.7220 \pm 0.4425 \\
+ & GCN (ECFP) & 2.005 \pm 0.238 & 1.309 \pm 0.147 & 2.5380 \pm 0.8070 & 1.6090 \pm 0.3315 \\
+ & GCN (SELFIES) & 3.486 \pm 0.216 & 2.546 \pm 0.097 & 3.7730 \pm 0.8485 & 2.7260 \pm 0.4650 \\
+ & GCN (SMILES) & 3.381 \pm 0.240 & 2.486 \pm 0.184 & 3.8800 \pm 0.8570 & 2.8550 \pm 0.4605 \\
+ & GIN (ECFP) & 1.737 \pm 0.128 & 1.180 \pm 0.160 & 2.1720 \pm 0.5940 & 1.4270 \pm 0.2865 \\
+ & GIN (SELFIES) & 3.427 \pm 0.170 & 2.553 \pm 0.133 & 3.8140 \pm 0.8350 & 2.7930 \pm 0.4465 \\
+ & GIN (SMILES) & 3.454 \pm 0.199 & 2.528 \pm 0.123 & 3.6900 \pm 0.7775 & 2.6760 \pm 0.4545 \\
+ & POLYATOMIC & 1.313 \pm 0.111 & 0.857 \pm 0.064 & 1.4390 \pm 0.4430 & 0.8560 \pm 0.1925 \\
+ & SAGE (ECFP) & 1.894 \pm 0.162 & 1.285 \pm 0.150 & 2.3650 \pm 0.6605 & 1.5960 \pm 0.3140 \\
+ & SAGE (SELFIES) & 2.498 \pm 0.429 & 1.851 \pm 0.389 & 3.7790 \pm 0.8365 & 2.7620 \pm 0.4305 \\
+ & SAGE (SMILES) & 2.703 \pm 0.378 & 2.029 \pm 0.290 & 3.7890 \pm 0.8225 & 2.8020 \pm 0.4540 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/latex_table/ic50.tex b/plotting/latex_table/ic50.tex
new file mode 100644
index 0000000000000000000000000000000000000000..e7b91bc1d5147917db9c981ee221146379bea203
--- /dev/null
+++ b/plotting/latex_table/ic50.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{IC50} & GAT (ECFP) & 0.768 \pm 0.038 & 0.596 \pm 0.016 & 0.7570 \pm 0.0730 & 0.5890 \pm 0.0475 \\
+ & GAT (SELFIES) & 0.781 \pm 0.050 & 0.609 \pm 0.020 & 0.7400 \pm 0.0670 & 0.5880 \pm 0.0435 \\
+ & GAT (SMILES) & 0.782 \pm 0.049 & 0.608 \pm 0.019 & 0.7410 \pm 0.0710 & 0.5810 \pm 0.0450 \\
+ & GCN (ECFP) & 0.764 \pm 0.036 & 0.596 \pm 0.019 & 0.7720 \pm 0.0735 & 0.5950 \pm 0.0505 \\
+ & GCN (SELFIES) & 0.782 \pm 0.051 & 0.607 \pm 0.022 & 0.7450 \pm 0.0695 & 0.5890 \pm 0.0435 \\
+ & GCN (SMILES) & 0.782 \pm 0.051 & 0.607 \pm 0.020 & 0.7410 \pm 0.0695 & 0.5860 \pm 0.0435 \\
+ & GIN (ECFP) & 0.782 \pm 0.035 & 0.605 \pm 0.013 & 0.7640 \pm 0.0735 & 0.5930 \pm 0.0485 \\
+ & GIN (SELFIES) & 0.783 \pm 0.051 & 0.610 \pm 0.020 & 0.7410 \pm 0.0680 & 0.5900 \pm 0.0450 \\
+ & GIN (SMILES) & 0.783 \pm 0.051 & 0.609 \pm 0.020 & 0.7400 \pm 0.0735 & 0.5860 \pm 0.0440 \\
+ & POLYATOMIC & 0.756 \pm 0.037 & 0.596 \pm 0.018 & 0.7500 \pm 0.0640 & 0.6060 \pm 0.0430 \\
+ & SAGE (ECFP) & 0.764 \pm 0.036 & 0.592 \pm 0.014 & 0.7840 \pm 0.0775 & 0.6040 \pm 0.0485 \\
+ & SAGE (SELFIES) & 0.782 \pm 0.051 & 0.610 \pm 0.021 & 0.7360 \pm 0.0700 & 0.5840 \pm 0.0450 \\
+ & SAGE (SMILES) & 0.782 \pm 0.050 & 0.608 \pm 0.020 & 0.7420 \pm 0.0735 & 0.5820 \pm 0.0445 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/latex_table/lipophil.tex b/plotting/latex_table/lipophil.tex
new file mode 100644
index 0000000000000000000000000000000000000000..92df7384ed6d804b72a67d3305410c107e7ded96
--- /dev/null
+++ b/plotting/latex_table/lipophil.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{LIPOPHIL} & GAT (ECFP) & 0.875 \pm 0.025 & 0.666 \pm 0.021 & 0.8630 \pm 0.0500 & 0.6580 \pm 0.0385 \\
+ & GAT (SELFIES) & 1.037 \pm 0.052 & 0.833 \pm 0.044 & 1.0810 \pm 0.0460 & 0.8810 \pm 0.0415 \\
+ & GAT (SMILES) & 1.031 \pm 0.044 & 0.825 \pm 0.034 & 1.0690 \pm 0.0505 & 0.8600 \pm 0.0445 \\
+ & GCN (ECFP) & 0.866 \pm 0.024 & 0.663 \pm 0.021 & 0.8380 \pm 0.0495 & 0.6380 \pm 0.0360 \\
+ & GCN (SELFIES) & 1.070 \pm 0.041 & 0.863 \pm 0.033 & 1.1060 \pm 0.0460 & 0.9060 \pm 0.0420 \\
+ & GCN (SMILES) & 1.075 \pm 0.045 & 0.869 \pm 0.033 & 1.1100 \pm 0.0470 & 0.9060 \pm 0.0450 \\
+ & GIN (ECFP) & 0.829 \pm 0.036 & 0.620 \pm 0.036 & 0.8080 \pm 0.0500 & 0.6050 \pm 0.0355 \\
+ & GIN (SELFIES) & 1.062 \pm 0.065 & 0.848 \pm 0.054 & 1.0850 \pm 0.0530 & 0.8710 \pm 0.0430 \\
+ & GIN (SMILES) & 1.072 \pm 0.043 & 0.862 \pm 0.036 & 1.0730 \pm 0.0495 & 0.8650 \pm 0.0410 \\
+ & POLYATOMIC & 0.717 \pm 0.027 & 0.531 \pm 0.023 & 0.7500 \pm 0.0505 & 0.5460 \pm 0.0335 \\
+ & SAGE (ECFP) & 0.865 \pm 0.021 & 0.663 \pm 0.022 & 0.8500 \pm 0.0480 & 0.6510 \pm 0.0365 \\
+ & SAGE (SELFIES) & 0.947 \pm 0.038 & 0.750 \pm 0.027 & 1.0300 \pm 0.0615 & 0.8120 \pm 0.0435 \\
+ & SAGE (SMILES) & 0.955 \pm 0.041 & 0.763 \pm 0.035 & 1.0160 \pm 0.0630 & 0.7970 \pm 0.0435 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/latex_table/qm9.tex b/plotting/latex_table/qm9.tex
new file mode 100644
index 0000000000000000000000000000000000000000..9839902399aca53332b8309b7302067c8374a32d
--- /dev/null
+++ b/plotting/latex_table/qm9.tex
@@ -0,0 +1,28 @@
+\begin{table}[h]
+\centering
+\small % Font size
+\caption{Comprehensive performance comparison across all datasets and models.}
+\label{tab:full_results}
+% siunitx settings
+\sisetup{separate-uncertainty, table-align-text-post=false}
+\resizebox{\textwidth}{!}{\begin{tabular}{@{}ll S[table-format=2.3(4)] S[table-format=2.3(4)] S[table-format=2.4(4)] S[table-format=2.4(4)]@{}}
+\toprule
+\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\
+\midrule
+\multirow{13}{*}{QM9} & GAT (ECFP) & 2.490 \pm 0.149 & 1.826 \pm 0.051 & 2.4370 \pm 0.2845 & 1.7870 \pm 0.1620 \\
+ & GAT (SELFIES) & 1.898 \pm 0.072 & 1.493 \pm 0.048 & 1.8170 \pm 0.1360 & 1.4210 \pm 0.1135 \\
+ & GAT (SMILES) & 1.896 \pm 0.071 & 1.488 \pm 0.052 & 1.7820 \pm 0.1350 & 1.4030 \pm 0.1105 \\
+ & GCN (ECFP) & 2.483 \pm 0.171 & 1.811 \pm 0.085 & 2.4260 \pm 0.2380 & 1.8390 \pm 0.1615 \\
+ & GCN (SELFIES) & 2.358 \pm 0.096 & 1.871 \pm 0.078 & 2.1550 \pm 0.1510 & 1.7270 \pm 0.1290 \\
+ & GCN (SMILES) & 2.423 \pm 0.063 & 1.926 \pm 0.046 & 2.1260 \pm 0.1575 & 1.6980 \pm 0.1265 \\
+ & GIN (ECFP) & 2.583 \pm 0.113 & 1.913 \pm 0.066 & 2.5470 \pm 0.2480 & 1.9270 \pm 0.1660 \\
+ & GIN (SELFIES) & 1.883 \pm 0.081 & 1.489 \pm 0.068 & 1.8120 \pm 0.1300 & 1.4350 \pm 0.1060 \\
+ & GIN (SMILES) & 1.876 \pm 0.063 & 1.492 \pm 0.058 & 1.8120 \pm 0.1395 & 1.4190 \pm 0.1085 \\
+ & POLYATOMIC & 0.999 \pm 0.099 & 0.659 \pm 0.069 & 1.0480 \pm 0.1805 & 0.6510 \pm 0.0815 \\
+ & SAGE (ECFP) & 2.516 \pm 0.165 & 1.836 \pm 0.086 & 2.4860 \pm 0.2580 & 1.8310 \pm 0.1640 \\
+ & SAGE (SELFIES) & 1.561 \pm 0.031 & 1.206 \pm 0.029 & 1.4880 \pm 0.1180 & 1.1560 \pm 0.0915 \\
+ & SAGE (SMILES) & 1.552 \pm 0.050 & 1.209 \pm 0.034 & 1.4290 \pm 0.1120 & 1.0890 \pm 0.0905 \\
+\bottomrule
+\end{tabular}
+}
+\end{table}
\ No newline at end of file
diff --git a/plotting/make_latex_table.py b/plotting/make_latex_table.py
new file mode 100644
index 0000000000000000000000000000000000000000..8bc72615b6526698e9657287d1731fd56535572e
--- /dev/null
+++ b/plotting/make_latex_table.py
@@ -0,0 +1,406 @@
+"""
+Convert the plain-text summary (like the one you pasted) into a LaTeX table.
+
+Features
+- Parses blocks like:  --- Dataset: QM9 ---
+- Reads Val metrics as "mean ± std"
+- Reads Test metrics as either "mean [low, high]" (CI) or "mean ± std"
+- Option --test-intervals {ci, pm}:
+    ci  -> keep "mean [low, high]" strings (uses text columns for the 2 Test cols)
+    pm  -> convert CI to ± half-width to match siunitx S columns
+- Multirow per dataset; booktabs rules; siunitx S columns; optional renaming & bolding
+
+Usage
+    python latex_table_from_txt.py \
+        --input results.txt --output table.tex \
+        --test-intervals pm \
+        --rename "polyatomic=PACTNet (ECC)" \
+        --bold-contains "PACTNet" \
+        --val-dec 3 --test-dec 4
+"""
+
+import argparse
+import re
+from pathlib import Path
+import pandas as pd
+
+
+def parse_args():
+    p = argparse.ArgumentParser(
+        description="Convert TXT performance summary to LaTeX table (booktabs + siunitx + multirow)."
+    )
+    p.add_argument("--input", "-i", type=Path, required=True, help="Input TXT file")
+    p.add_argument("--output", "-o", type=Path, required=True, help="Output .tex file")
+    p.add_argument(
+        "--caption",
+        default="Comprehensive performance comparison across all datasets and models.",
+        help="LaTeX caption",
+    )
+    p.add_argument("--label", default="tab:full_results", help="LaTeX label")
+    p.add_argument(
+        "--val-dec",
+        type=int,
+        default=3,
+        help="Decimal places for Val metrics (mean & std)",
+    )
+    p.add_argument(
+        "--test-dec",
+        type=int,
+        default=4,
+        help="Decimal places for Test metrics (mean & std)",
+    )
+    p.add_argument(
+        "--no-fixed-decimals",
+        action="store_true",
+        help="Use raw decimals as provided (don't round to fixed places)",
+    )
+    p.add_argument(
+        "--table-formats",
+        nargs=4,
+        default=["2.3(4)", "2.3(4)", "2.4(4)", "2.4(4)"],
+        help="siunitx table-format for Val RMSE, Val MAE, Test RMSE, Test MAE",
+    )
+    p.add_argument(
+        "--font-size", default="\\small", help="LaTeX font size inside the table"
+    )
+    p.add_argument("--width", default="\\textwidth", help="Width for \\resizebox")
+    p.add_argument(
+        "--no-resize", action="store_true", help="Disable \\resizebox wrapper"
+    )
+    p.add_argument(
+        "--booktabs", action="store_true", default=True, help="Use booktabs rules"
+    )
+    p.add_argument(
+        "--no-booktabs",
+        dest="booktabs",
+        action="store_false",
+        help="Disable booktabs rules",
+    )
+    p.add_argument(
+        "--test-intervals",
+        choices=["ci", "pm"],
+        default="pm",
+        help="For Test metrics with CIs: keep CIs (ci) or convert to ± half-width (pm)",
+    )
+    p.add_argument(
+        "--bold-contains",
+        default=None,
+        help="Regex to bold any row where model/rep cell matches",
+    )
+    p.add_argument(
+        "--rename",
+        nargs="*",
+        default=[],
+        help='Rename patterns like old=new (regex on the "Model (Rep.)" cell)',
+    )
+    p.add_argument("--dataset-order", nargs="*", help="Optional explicit dataset order")
+    p.add_argument(
+        "--sort-by",
+        nargs="*",
+        default=None,
+        help="Sort keys within each dataset, e.g., --sort-by model representation",
+    )
+    p.add_argument(
+        "--ascending",
+        nargs="*",
+        type=int,
+        help="Ascending flags matching --sort-by, e.g. 1 0",
+    )
+    return p.parse_args()
+
+
+def fmt_unc(mean, std, fixed_decimals: bool, dec_places: int) -> str:
+    if pd.isna(mean) or pd.isna(std):
+        return r"\textemdash"
+    if fixed_decimals:
+        return f"{float(mean):.{dec_places}f} \\pm {float(std):.{dec_places}f}"
+
+    # keep raw, but tidy trailing zeros
+    def tidy(x):
+        s = f"{x}"
+        if "e" in s or "E" in s:
+            return s
+        if "." in s:
+            s = s.rstrip("0").rstrip(".")
+        return s
+
+    return f"{tidy(mean)} \\pm {tidy(std)}"
+
+
+def build_model_rep(name: str) -> tuple[str, str, str]:
+    """
+    Split 'gat_ecfp' -> ('GAT', 'ECFP', 'GAT (ECFP)')
+    If no underscore, rep is ''.
+    """
+    name = name.strip()
+    model, rep = name, ""
+    if "_" in name:
+        model, rep = name.split("_", 1)
+    # Pretty-up casing: GAT -> GAT, selfies->SELFIES, etc.
+    model_fmt = model.upper() if model.isalpha() else model
+    rep_fmt = rep.upper() if rep else ""
+    label = f"{model_fmt} ({rep_fmt})" if rep_fmt else model_fmt
+    return model_fmt, rep_fmt, label
+
+
+def apply_renames(s: str, mapping: dict) -> str:
+    for k, v in mapping.items():
+        s = re.sub(k, v, s)
+    return s
+
+
+def parse_metric(cell: str):
+    """
+    Returns dict with possible keys: mean, std, ci_low, ci_high
+    Accepts:
+      - '1.234 ± 0.056'
+      - '1.234 [1.111, 1.345]'
+      - '1.234'
+    """
+    s = cell.strip()
+    m = re.match(r"([+-]?\d+(?:\.\d+)?)\s*±\s*([+-]?\d+(?:\.\d+)?)", s)
+    if m:
+        return {
+            "mean": float(m.group(1)),
+            "std": float(m.group(2)),
+            "ci_low": None,
+            "ci_high": None,
+        }
+    m = re.match(
+        r"([+-]?\d+(?:\.\d+)?)\s*\[\s*([+-]?\d+(?:\.\d+)?)\s*,\s*([+-]?\d+(?:\.\d+)?)\s*\]",
+        s,
+    )
+    if m:
+        return {
+            "mean": float(m.group(1)),
+            "std": None,
+            "ci_low": float(m.group(2)),
+            "ci_high": float(m.group(3)),
+        }
+    m = re.match(r"([+-]?\d+(?:\.\d+)?)$", s)
+    if m:
+        return {"mean": float(m.group(1)), "std": None, "ci_low": None, "ci_high": None}
+    return {"mean": None, "std": None, "ci_low": None, "ci_high": None}
+
+
+def parse_txt(path: Path) -> pd.DataFrame:
+    """
+    Parse the text file structure you showed into a tidy DataFrame.
+    """
+    text = path.read_text(encoding="utf-8", errors="ignore")
+    # Find dataset blocks
+    blocks = []
+    for m in re.finditer(r"---\s*Dataset:\s*(.+?)\s*---", text):
+        blocks.append((m.start(), m.group(1).strip()))
+    rows = []
+    for i, (pos, dataset) in enumerate(blocks):
+        start = pos
+        end = blocks[i + 1][0] if i + 1 < len(blocks) else len(text)
+        body = text[start:end]
+
+        # Capture the table lines after the header row with pipes
+        table_lines = []
+        after_header = False
+        for line in body.splitlines():
+            if re.search(r"\|\s*Val RMSE", line):
+                after_header = True
+                continue
+            if after_header:
+                if line.strip().startswith("--- Statistical"):
+                    break
+                if re.match(r"\s*$", line):
+                    break
+                # skip dashed separators
+                if re.match(r"[-\s]{5,}$", line.replace("|", "")):
+                    continue
+                if "|" in line:
+                    table_lines.append(line)
+
+        for line in table_lines:
+            parts = [p.strip() for p in line.split("|")]
+            if len(parts) < 5:
+                continue
+            name = parts[0]
+            val_rmse = parse_metric(parts[1])
+            val_mae = parse_metric(parts[2])
+            test_rmse = parse_metric(parts[3])
+            test_mae = parse_metric(parts[4])
+            model, rep, label = build_model_rep(name)
+            rows.append(
+                {
+                    "dataset": dataset,
+                    "model": model,
+                    "representation": rep,
+                    "label": label,  # "Model (Rep.)" cell (pre-rename)
+                    "val_rmse_mean": val_rmse["mean"],
+                    "val_rmse_std": val_rmse["std"],
+                    "val_mae_mean": val_mae["mean"],
+                    "val_mae_std": val_mae["std"],
+                    "test_rmse_mean": test_rmse["mean"],
+                    "test_rmse_std": test_rmse["std"],
+                    "test_rmse_ci_low": test_rmse["ci_low"],
+                    "test_rmse_ci_high": test_rmse["ci_high"],
+                    "test_mae_mean": test_mae["mean"],
+                    "test_mae_std": test_mae["std"],
+                    "test_mae_ci_low": test_mae["ci_low"],
+                    "test_mae_ci_high": test_mae["ci_high"],
+                }
+            )
+    return pd.DataFrame(rows)
+
+
+def main():
+    args = parse_args()
+    df = parse_txt(args.input)
+
+    # Optional sorting & dataset order
+    if args.sort_by:
+        asc = (
+            [True] * len(args.sort_by)
+            if args.ascending is None
+            else [bool(int(a)) for a in args.ascending]
+        )
+        df = df.sort_values(by=args.sort_by, ascending=asc)
+    if args.dataset_order:
+        cat = pd.Categorical(df["dataset"], categories=args.dataset_order, ordered=True)
+        df = df.assign(_dataset=cat).sort_values("_dataset").drop(columns="_dataset")
+
+    # Renaming map
+    rename_map = dict(kv.split("=", 1) for kv in args.rename) if args.rename else {}
+    bold_re = (
+        re.compile(args.bold_contains) if args.bold_contains else None
+    )  # noqa: E999 (hyphen in attribute name)
+    # The above line will fail because of hyphen; fix properly:
+    bold_re = re.compile(args.bold_contains) if args.bold_contains else None
+
+    # Column spec (if CI mode, last two are text columns)
+    if args.test_intervals == "ci":
+        colspec = (
+            "@{}ll "
+            + " ".join(
+                [
+                    f"S[table-format={args.table_formats[0]}]",
+                    f"S[table-format={args.table_formats[1]}]",
+                    "l",
+                    "l",
+                ]
+            )
+            + "@{}"
+        )
+    else:
+        colspec = (
+            "@{}ll "
+            + " ".join([f"S[table-format={tf}]" for tf in args.table_formats])
+            + "@{}"
+        )
+
+    # Start LaTeX
+    lines = []
+    lines.append(r"\begin{table}[h]")
+    lines.append(r"\centering")
+    if args.font_size:
+        lines.append(f"{args.font_size} % Font size")
+    lines.append(r"\caption{" + args.caption + r"}")
+    lines.append(r"\label{" + args.label + r"}")
+    lines.append(r"% siunitx settings")
+    lines.append(r"\sisetup{separate-uncertainty, table-align-text-post=false}")
+
+    inner_begin = r"\begin{tabular}{" + colspec + r"}"
+    inner_end = r"\end{tabular}"
+
+    if args.no_resize:
+        lines.append(inner_begin)
+    else:
+        lines.append(r"\resizebox{" + args.width + r"}{!}{" + inner_begin)
+
+    if args.booktabs:
+        lines.append(r"\toprule")
+    lines.append(
+        r"\textbf{Dataset} & \textbf{Model (Rep.)} & {Val RMSE} & {Val MAE} & {Test RMSE} & {Test MAE} \\"
+    )
+    if args.booktabs:
+        lines.append(r"\midrule")
+
+    # Emit grouped rows with \multirow
+    for dataset, g in df.groupby("dataset", sort=False):
+        n = len(g)
+        first = True
+        for _, row in g.iterrows():
+            # Model/Rep cell with renames + optional bold
+            cell_model = apply_renames(row["label"], rename_map)
+            do_bold = bool(bold_re and bold_re.search(cell_model)) if bold_re else False
+
+            # Val metrics (always ± form in your text)
+            val_rmse = fmt_unc(
+                row["val_rmse_mean"],
+                row["val_rmse_std"],
+                fixed_decimals=not args.no_fixed_decimals,
+                dec_places=args.val_dec,
+            )
+            val_mae = fmt_unc(
+                row["val_mae_mean"],
+                row["val_mae_std"],
+                fixed_decimals=not args.no_fixed_decimals,
+                dec_places=args.val_dec,
+            )
+
+            # Test metrics
+            def ci_or_pm(mean, std, lo, hi):
+                if args.test_intervals == "ci" and (lo is not None and hi is not None):
+                    return f"{mean} [{lo}, {hi}]"
+                if std is None and (lo is not None and hi is not None):
+                    std = (hi - lo) / 2.0
+                return fmt_unc(
+                    mean,
+                    std,
+                    fixed_decimals=not args.no_fixed_decimals,
+                    dec_places=args.test_dec,
+                )
+
+            test_rmse = ci_or_pm(
+                row["test_rmse_mean"],
+                row["test_rmse_std"],
+                row["test_rmse_ci_low"],
+                row["test_rmse_ci_high"],
+            )
+            test_mae = ci_or_pm(
+                row["test_mae_mean"],
+                row["test_mae_std"],
+                row["test_mae_ci_low"],
+                row["test_mae_ci_high"],
+            )
+
+            parts = []
+            if first:
+                parts.append(rf"\multirow{{{n}}}{{*}}{{{dataset}}}")
+                first = False
+            else:
+                parts.append("")  # empty dataset cell
+
+            if do_bold:
+                parts.append(rf"\bfseries {cell_model}")
+                parts.append(rf"\bfseries {val_rmse}")
+                parts.append(rf"\bfseries {val_mae}")
+                parts.append(rf"\bfseries {test_rmse}")
+                parts.append(rf"\bfseries {test_mae}")
+            else:
+                parts.append(cell_model)
+                parts.append(val_rmse)
+                parts.append(val_mae)
+                parts.append(test_rmse)
+                parts.append(test_mae)
+
+            lines.append(" & ".join(parts) + r" \\")
+
+    if args.booktabs:
+        lines.append(r"\bottomrule")
+    lines.append(inner_end)
+    if not args.no_resize:
+        lines.append("}")
+    lines.append(r"\end{table}")
+
+    args.output.write_text("\n".join(lines), encoding="utf-8")
+
+
+if __name__ == "__main__":
+    main()
diff --git a/plotting/make_stats_table.py b/plotting/make_stats_table.py
new file mode 100644
index 0000000000000000000000000000000000000000..bada2640549ecddcd6882e06c2847491bc097dad
--- /dev/null
+++ b/plotting/make_stats_table.py
@@ -0,0 +1,421 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+Parse *_NB_single_dataset.txt reports and emit LaTeX tables.
+
+Now supports:
+  • Full "everything" longtable (as before)
+  • Option B: TWO COMPACT portrait tables (RMSE table + MAE table)
+
+Examples
+--------
+# Make compact + full tables for all reports in a dir
+python3 make_nb_tables_from_reports.py --in ./plotting --out ./plotting/tex
+
+# Only compact tables
+python3 make_nb_tables_from_reports.py --in ./plotting --out ./plotting/tex --compact_only
+
+# Specific files
+python3 make_nb_tables_from_reports.py \
+  --files ./plotting/qm9_NB_single_dataset.txt ./plotting/boilingpoint_NB_single_dataset.txt \
+  --out ./plotting/tex --compact_only
+"""
+
+import argparse
+import re
+from pathlib import Path
+from typing import Dict, List, Tuple
+import pandas as pd
+
+NUM = r"[-+]?(?:\d+(?:\.\d*)?|\.\d+)(?:[eE][-+]?\d+)?"
+
+
+def esc_tex(s: str) -> str:
+    return s.replace("_", r"\_")
+
+
+def parse_header(lines: List[str]) -> Dict[str, str]:
+    out = {}
+    for ln in lines[:60]:
+        m = re.search(r"^Dataset:\s*(.+?)\s+—", ln)
+        if m:
+            out["dataset"] = m.group(1).strip()
+        m = re.search(r"^Control exp_id:\s*(.+)$", ln)
+        if m:
+            out["control"] = m.group(1).strip()
+        m = re.search(r"^k folds:\s*(\d+),\s*alpha:\s*(" + NUM + r")", ln)
+        if m:
+            out["k"] = int(m.group(1))
+            out["alpha"] = float(m.group(2))
+    return out
+
+
+def find_block(lines: List[str], start_pat: str) -> Tuple[int, int]:
+    start = -1
+    pat = re.compile(start_pat)
+    for i, ln in enumerate(lines):
+        if pat.search(ln):
+            start = i
+            break
+    if start < 0:
+        return (-1, -1)
+    end = len(lines)
+    for j in range(start + 1, len(lines)):
+        if not lines[j].strip():
+            end = j
+            break
+    return (start, end)
+
+
+def parse_nb_block(lines: List[str]) -> pd.DataFrame:
+    hdr_idx = None
+    for i, ln in enumerate(lines):
+        if re.search(r"^\s*comparison\s+", ln) and "mean_diff_RMSE" in ln:
+            hdr_idx = i
+            break
+    if hdr_idx is None:
+        return pd.DataFrame()
+
+    data_lines = []
+    for ln in lines[hdr_idx + 1 :]:
+        s = ln.rstrip()
+        if not s:
+            break
+        if set(s) <= set("- "):
+            continue
+        data_lines.append(s)
+
+    rows = []
+    for ln in data_lines:
+        # Flexible parse: "comparison  num num ... (10 nums total)"
+        m = re.match(r"^\s*(.+?)\s+(" + NUM + r"(?:\s+" + NUM + r"){9})\s*$", ln)
+        if not m:
+            parts = re.split(r"\s{2,}", ln.strip())
+            if len(parts) < 11:
+                continue
+            comp, *nums = parts
+        else:
+            comp = m.group(1).strip()
+            nums = re.split(r"\s+", m.group(2).strip())
+        if len(nums) != 10:
+            continue
+        vals = list(map(float, nums))
+        rows.append(
+            {
+                "comparison": comp,
+                "mean_diff_RMSE": vals[0],
+                "t_NB_RMSE": vals[1],
+                "p_raw_RMSE": vals[2],
+                "mean_diff_MAE": vals[3],
+                "t_NB_MAE": vals[4],
+                "p_raw_MAE": vals[5],
+                "CI_RMSE_low": vals[6],
+                "CI_RMSE_high": vals[7],
+                "CI_MAE_low": vals[8],
+                "CI_MAE_high": vals[9],
+            }
+        )
+    return pd.DataFrame(rows)
+
+
+def parse_holm_block(lines: List[str], metric_label: str) -> pd.DataFrame:
+    hdr = None
+    for i, ln in enumerate(lines):
+        if re.search(r"^\s*comparison\s+", ln) and "p_raw" in ln and "p_holm" in ln:
+            hdr = i
+            break
+    if hdr is None:
+        return pd.DataFrame()
+
+    data_lines = []
+    for ln in lines[hdr + 1 :]:
+        s = ln.rstrip()
+        if not s:
+            break
+        if set(s) <= set("- "):
+            continue
+        data_lines.append(s)
+
+    rows = []
+    for ln in data_lines:
+        m = re.match(r"^\s*(.+?)\s+(" + NUM + r")\s+(" + NUM + r")\s+(\w+)\s*$", ln)
+        if m:
+            comp = m.group(1).strip()
+            p_raw = float(m.group(2))  # not used here, but parsed ok
+            p_holm = float(m.group(3))
+            sig = m.group(4).strip().lower().startswith("t")
+        else:
+            parts = re.split(r"\s{2,}", ln.strip())
+            if len(parts) < 4:
+                continue
+            comp = parts[0].strip()
+            p_holm = float(parts[2])
+            sig = parts[3].strip().lower().startswith("t")
+        rows.append(
+            {
+                "comparison": comp,
+                f"p_holm_{metric_label}": p_holm,
+                f"sig_{metric_label}": sig,
+            }
+        )
+    return pd.DataFrame(rows)
+
+
+# ---------- FULL longtable (unchanged behavior) ----------
+
+
+def write_full_longtable(meta: Dict[str, str], df: pd.DataFrame, outpath: Path):
+    dataset = meta.get("dataset", "dataset")
+    control = meta.get("control", "control")
+    k = int(meta.get("k", 5))
+    alpha = float(meta.get("alpha", 0.05))
+
+    header = rf"""
+% Auto-generated from NB_single_dataset report
+% Requires: \usepackage{{booktabs,longtable,siunitx}}
+\begin{{longtable}}{{@{{}}l
+S S S S S S S
+S
+S S S S S S S
+@{{}}}}
+\caption{{Full NB-corrected one-sided tests (outer folds, $K={k}$, $\alpha={alpha}$) comparing control \texttt{{{esc_tex(control)}}} against each competitor on dataset \texttt{{{esc_tex(dataset)}}}.
+Positive $\Delta$ (competitor $-$ control) favors the control (lower loss).
+One-sided alternative $\mathbb{{E}}[\bar d^{{(L)}}] > 0$.
+Holm step-down controls FWER per metric family (RMSE and MAE reported separately).
+CIs are NB-style two-sided.}}
+\label{{tab:{esc_tex(dataset)}_nb_full}}\\
+\toprule
+& \multicolumn{{7}}{{c}}{{\textbf{{RMSE family}}}} & &
+\multicolumn{{7}}{{c}}{{\textbf{{MAE family}}}}\\
+\cmidrule(lr){{2-8}}\cmidrule(lr){{10-16}}
+Comparison
+& {{\(\Delta\)RMSE}}
+& {{$t_{{\text{{NB}}}}$}}
+& {{p (raw)}}
+& {{p\(_{{\text{{Holm}}}}\)}}
+& {{\(\text{{Sig}}\)}}
+& {{CI\(_{{\text{{low}}}}\)}}
+& {{CI\(_{{\text{{high}}}}\)}}
+& {{}} % spacer
+& {{\(\Delta\)MAE}}
+& {{$t_{{\text{{NB}}}}$}}
+& {{p (raw)}}
+& {{p\(_{{\text{{Holm}}}}\)}}
+& {{\(\text{{Sig}}\)}}
+& {{CI\(_{{\text{{low}}}}\)}}
+& {{CI\(_{{\text{{high}}}}\)}}\\
+\midrule
+\endfirsthead
+\toprule
+& \multicolumn{{7}}{{c}}{{\textbf{{RMSE family}}}} & &
+\multicolumn{{7}}{{c}}{{\textbf{{MAE family}}}}\\
+\cmidrule(lr){{2-8}}\cmidrule(lr){{10-16}}
+Comparison
+& {{\(\Delta\)RMSE}}
+& {{$t_{{\text{{NB}}}}$}}
+& {{p (raw)}}
+& {{p\(_{{\text{{Holm}}}}\)}}
+& {{\(\text{{Sig}}\)}}
+& {{CI\(_{{\text{{low}}}}\)}}
+& {{CI\(_{{\text{{high}}}}\)}}
+& {{}} % spacer
+& {{\(\Delta\)MAE}}
+& {{$t_{{\text{{NB}}}}$}}
+& {{p (raw)}}
+& {{p\(_{{\text{{Holm}}}}\)}}
+& {{\(\text{{Sig}}\)}}
+& {{CI\(_{{\text{{low}}}}\)}}
+& {{CI\(_{{\text{{high}}}}\)}}\\
+\midrule
+\endhead
+\midrule
+\multicolumn{{16}}{{r}}{{\emph{{Continued on next page}}}}\\
+\midrule
+\endfoot
+\bottomrule
+\endlastfoot
+"""
+    lines = []
+    for _, r in df.iterrows():
+        lines.append(
+            f"{esc_tex(r['comparison'])} & "
+            f"{r['mean_diff_RMSE']:.6f} & {r['t_NB_RMSE']:.6f} & {r['p_raw_RMSE']:.6f} & {r['p_holm_RMSE']:.6f} & {1 if r['sig_RMSE'] else 0} & {r['CI_RMSE_low']:.6f} & {r['CI_RMSE_high']:.6f} & & "
+            f"{r['mean_diff_MAE']:.6f} & {r['t_NB_MAE']:.6f} & {r['p_raw_MAE']:.6f} & {r['p_holm_MAE']:.6f} & {1 if r['sig_MAE'] else 0} & {r['CI_MAE_low']:.6f} & {r['CI_MAE_high']:.6f} \\\\"
+        )
+    outpath.write_text(
+        header + "\n".join(lines) + "\n\\end{longtable}\n", encoding="utf-8"
+    )
+
+
+# ---------- COMPACT portrait tables (Option B) ----------
+
+
+def write_compact_tables(meta: Dict[str, str], df: pd.DataFrame, outdir: Path):
+    """
+    Produce two small portrait tables:
+      • <dataset>_nb_compact_rmse.tex
+      • <dataset>_nb_compact_mae.tex
+
+    Columns (per metric): Comparison, Δ, t_NB, CI_low, CI_high, p_Holm
+    """
+    dataset = meta.get("dataset", "dataset")
+    control = meta.get("control", "control")
+    k = int(meta.get("k", 5))
+
+    common_preamble = r"""
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+"""
+
+    # RMSE table
+    rmse_header = rf"""{common_preamble}
+\begin{{table}}[t]
+\centering
+\small
+\setlength{{\tabcolsep}}{{4pt}}
+\caption{{RMSE: NB-corrected one-sided tests (outer folds, $K={k}$) on dataset \texttt{{{esc_tex(dataset)}}}; control \texttt{{{esc_tex(control)}}}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}}
+\label{{tab:{esc_tex(dataset)}_nb_compact_rmse}}
+\begin{{tabularx}}{{\linewidth}}{{@{{}}l S S S S S@{{}}}}
+\toprule
+Comparison & {{\(\Delta\)RMSE}} & {{$t_{{\text{{NB}}}}$}} & {{CI\(_{{\text{{low}}}}\)}} & {{CI\(_{{\text{{high}}}}\)}} & {{p\(_{{\text{{Holm}}}}\)}}\\
+\midrule
+"""
+    rmse_rows = []
+    for _, r in df.sort_values("p_holm_RMSE").iterrows():
+        rmse_rows.append(
+            f"{esc_tex(r['comparison'])} & "
+            f"{r['mean_diff_RMSE']:.3f} & {r['t_NB_RMSE']:.3f} & "
+            f"{r['CI_RMSE_low']:.3f} & {r['CI_RMSE_high']:.3f} & {r['p_holm_RMSE']:.3g} \\\\"
+        )
+    rmse_tex = (
+        rmse_header
+        + "\n".join(rmse_rows)
+        + "\n\\bottomrule\n\\end{tabularx}\n\\end{table}\n"
+    )
+    (outdir / f"{dataset}_nb_compact_rmse.tex").write_text(rmse_tex, encoding="utf-8")
+
+    # MAE table
+    mae_header = rf"""{common_preamble}
+\begin{{table}}[t]
+\centering
+\small
+\setlength{{\tabcolsep}}{{4pt}}
+\caption{{MAE: NB-corrected one-sided tests (outer folds, $K={k}$) on dataset \texttt{{{esc_tex(dataset)}}}; control \texttt{{{esc_tex(control)}}}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}}
+\label{{tab:{esc_tex(dataset)}_nb_compact_mae}}
+\begin{{tabularx}}{{\linewidth}}{{@{{}}l S S S S S@{{}}}}
+\toprule
+Comparison & {{\(\Delta\)MAE}} & {{$t_{{\text{{NB}}}}$}} & {{CI\(_{{\text{{low}}}}\)}} & {{CI\(_{{\text{{high}}}}\)}} & {{p\(_{{\text{{Holm}}}}\)}}\\
+\midrule
+"""
+    mae_rows = []
+    for _, r in df.sort_values("p_holm_MAE").iterrows():
+        mae_rows.append(
+            f"{esc_tex(r['comparison'])} & "
+            f"{r['mean_diff_MAE']:.3f} & {r['t_NB_MAE']:.3f} & "
+            f"{r['CI_MAE_low']:.3f} & {r['CI_MAE_high']:.3f} & {r['p_holm_MAE']:.3g} \\\\"
+        )
+    mae_tex = (
+        mae_header
+        + "\n".join(mae_rows)
+        + "\n\\bottomrule\n\\end{tabularx}\n\\end{table}\n"
+    )
+    (outdir / f"{dataset}_nb_compact_mae.tex").write_text(mae_tex, encoding="utf-8")
+
+
+def process_file(path: Path, outdir: Path, make_full: bool, make_compact: bool):
+    txt = path.read_text(encoding="utf-8", errors="ignore").splitlines()
+    meta = parse_header(txt)
+
+    # NB block
+    nb_start, nb_end = find_block(
+        txt, r"^\s*--- NB-corrected t \(outer folds\) per competitor ---"
+    )
+    if nb_start < 0:
+        raise RuntimeError(f"NB block not found in {path}")
+    df_nb = parse_nb_block(txt[nb_start:nb_end])
+    if df_nb.empty:
+        raise RuntimeError(f"NB table parsing failed in {path}")
+
+    # Holm blocks
+    hr_start, hr_end = find_block(
+        txt, r"^\s*--- Holm-adjusted p-values \(RMSE family\)\s*---"
+    )
+    hm_start, hm_end = find_block(
+        txt, r"^\s*--- Holm-adjusted p-values \(MAE family\)\s*---"
+    )
+    if hr_start < 0 or hm_start < 0:
+        raise RuntimeError(f"Holm blocks not found in {path}")
+    df_hr = parse_holm_block(txt[hr_start:hr_end], "RMSE")
+    df_hm = parse_holm_block(txt[hm_start:hm_end], "MAE")
+
+    # Merge Holm into NB
+    df = df_nb.merge(df_hr, on="comparison", how="left").merge(
+        df_hm, on="comparison", how="left"
+    )
+
+    # Write outputs
+    dataset = meta.get("dataset", path.stem.replace("_NB_single_dataset", ""))
+    outdir.mkdir(parents=True, exist_ok=True)
+
+    if make_full:
+        full_path = outdir / f"{dataset}_nb_full_summary_from_report.tex"
+        # order for full table: by raw p (RMSE then MAE)
+        df_full = df.sort_values(["p_raw_RMSE", "p_raw_MAE"]).reset_index(drop=True)
+        write_full_longtable(meta, df_full, full_path)
+
+    if make_compact:
+        # For compact tables we sort within each family by Holm p
+        write_compact_tables(meta, df, outdir)
+
+    print(
+        f"Processed: {path.name}  ->  {dataset} (full={make_full}, compact={make_compact})"
+    )
+
+
+def main():
+    ap = argparse.ArgumentParser()
+    ap.add_argument(
+        "--in",
+        dest="indir",
+        type=str,
+        default=None,
+        help="Directory containing *_NB_single_dataset.txt files.",
+    )
+    ap.add_argument(
+        "--files", nargs="*", default=None, help="Explicit list of report files."
+    )
+    ap.add_argument(
+        "--out",
+        dest="outdir",
+        type=str,
+        required=True,
+        help="Output directory for .tex tables.",
+    )
+    ap.add_argument(
+        "--compact_only",
+        action="store_true",
+        help="Only write the compact RMSE/MAE tables (skip the full longtable).",
+    )
+    args = ap.parse_args()
+
+    outdir = Path(args.outdir)
+    if args.files:
+        files = [Path(f) for f in args.files]
+    elif args.indir:
+        files = sorted(Path(args.indir).glob("*_NB_single_dataset.txt"))
+    else:
+        raise SystemExit("Provide either --in DIR or --files file1 file2 ...")
+
+    if not files:
+        raise SystemExit("No *_NB_single_dataset.txt files found.")
+
+    for f in files:
+        process_file(f, outdir, make_full=not args.compact_only, make_compact=True)
+
+
+if __name__ == "__main__":
+    main()
diff --git a/plotting/readme.md b/plotting/readme.md
new file mode 100644
index 0000000000000000000000000000000000000000..d44677e6d0e0dcbd84f0f6193a861c9010f64ef0
--- /dev/null
+++ b/plotting/readme.md
@@ -0,0 +1,77 @@
+```bash
+ python plotting/make_latex_table.py  --input ./plotting/<file>.txt --output ./plotting/<file>.tex --test-intervals pm --rename "polyatomic=PACTNet (ECC)" --bold-contains "PACTNet" --val-dec 3 --test-dec 4
+```
+
+```bash
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/qm9 \
+  --output_dir ./plotting \
+  --exp_name qm9 \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+
+
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/lipophil \
+  --output_dir ./plotting \
+  --exp_name lipophil \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+
+
+
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/freesolv \
+  --output_dir ./plotting \
+  --exp_name freesolv \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+
+
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/esol \
+  --output_dir ./plotting \
+  --exp_name esol \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+
+
+
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/boilingpoint \
+  --output_dir ./plotting \
+  --exp_name boilingpoint \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+
+
+
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/bindingdb \
+  --output_dir ./plotting \
+  --exp_name bindingdb \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+
+
+python3 plotting/stats.py \
+  --results_dir ./logs_hyperparameter/ic50 \
+  --output_dir ./plotting \
+  --exp_name ic50 \
+  --control_model polyatomic_polyatomic \
+  --k 5 \
+  --alpha 0.05 \
+  --print_ci
+```
\ No newline at end of file
diff --git a/plotting/results/bindingdb_NB_single_dataset.txt b/plotting/results/bindingdb_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..670425d7f28c1a94889d7f4fdd8f41b807aaf603
--- /dev/null
+++ b/plotting/results/bindingdb_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: bindingdb — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 1.774697 [1.548643, 2.045455]  | 1.335826  [1.224511,  1.446235]  | 1.512068 ± 0.054745    | 1.234786 ± 0.053243
+gat_selfies                | 1.781697 [1.560675, 2.049141]  | 1.359728  [1.252870,  1.482262]  | 1.487838 ± 0.028541    | 1.226527 ± 0.022634
+gat_smiles                 | 1.754195 [1.535838, 2.015081]  | 1.355767  [1.254198,  1.474328]  | 1.491342 ± 0.027543    | 1.229641 ± 0.020183
+gcn_ecfp                   | 1.762042 [1.512678, 2.037183]  | 1.321918  [1.218016,  1.442680]  | 1.508135 ± 0.057710    | 1.230725 ± 0.055913
+gcn_selfies                | 1.769633 [1.536112, 2.032957]  | 1.359158  [1.250723,  1.472505]  | 1.492093 ± 0.031286    | 1.231309 ± 0.023081
+gcn_smiles                 | 1.823605 [1.562074, 2.112495]  | 1.373664  [1.264610,  1.506677]  | 1.494577 ± 0.030688    | 1.234107 ± 0.023160
+gin_ecfp                   | 1.782525 [1.548191, 2.064014]  | 1.353598  [1.243715,  1.470764]  | 1.520160 ± 0.049906    | 1.253446 ± 0.043802
+gin_selfies                | 1.754852 [1.538253, 2.019794]  | 1.345353  [1.241478,  1.460301]  | 1.494365 ± 0.029926    | 1.230887 ± 0.025053
+gin_smiles                 | 1.744420 [1.530416, 2.014084]  | 1.338999  [1.235578,  1.449829]  | 1.494206 ± 0.032490    | 1.230015 ± 0.027082
+polyatomic_polyatomic      | 1.771403 [1.551371, 2.035059]  | 1.364813  [1.258050,  1.474313]  | 1.478743 ± 0.033778    | 1.211323 ± 0.030012
+sage_ecfp                  | 1.772139 [1.536348, 2.058353]  | 1.345128  [1.235363,  1.462702]  | 1.505716 ± 0.053896    | 1.234990 ± 0.045975
+sage_selfies               | 1.911593 [1.580129, 2.336898]  | 1.375826  [1.256309,  1.499871]  | 1.493270 ± 0.031237    | 1.233564 ± 0.023943
+sage_smiles                | 1.787286 [1.561512, 2.052208]  | 1.381435  [1.275649,  1.496697]  | 1.493198 ± 0.029871    | 1.231875 ± 0.023834
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   0.033325   1.563078          0.096536                  0.023463  0.917657         0.205361       -0.025869         0.092519      -0.047526        0.094451
+ polyatomic_polyatomic vs gat_selfies                   0.009095   0.736549          0.251130                  0.015204  2.084888         0.052719       -0.025189         0.043378      -0.005043        0.035451
+  polyatomic_polyatomic vs gat_smiles                   0.012600   0.937017          0.200900                  0.018318  1.546347         0.098461       -0.024734         0.049934      -0.014571        0.051207
+    polyatomic_polyatomic vs gcn_ecfp                   0.029392   1.385614          0.119058                  0.019402  0.742806         0.249427       -0.029503         0.088287      -0.053117        0.091920
+ polyatomic_polyatomic vs gcn_selfies                   0.013350   1.028700          0.180878                  0.019986  1.928599         0.063009       -0.022681         0.049381      -0.008786        0.048759
+  polyatomic_polyatomic vs gcn_smiles                   0.015834   1.282276          0.134508                  0.022784  2.333643         0.039966       -0.018451         0.050119      -0.004323        0.049891
+    polyatomic_polyatomic vs gin_ecfp                   0.041418   1.852548          0.068791                  0.042123  1.670901         0.085031       -0.020656         0.103491      -0.027871        0.112118
+ polyatomic_polyatomic vs gin_selfies                   0.015622   1.775434          0.075242                  0.019564  2.364777         0.038630       -0.008808         0.040052      -0.003406        0.042533
+  polyatomic_polyatomic vs gin_smiles                   0.015464   1.620186          0.090254                  0.018692  2.213716         0.045624       -0.011036         0.041964      -0.004752        0.042136
+   polyatomic_polyatomic vs sage_ecfp                   0.026973   1.377161          0.120253                  0.023667  1.226598         0.143619       -0.027406         0.081353      -0.029904        0.077238
+polyatomic_polyatomic vs sage_selfies                   0.014527   1.480477          0.106427                  0.022241  3.236261         0.015893       -0.012717         0.041771       0.003160        0.041321
+ polyatomic_polyatomic vs sage_smiles                   0.014455   1.784641          0.074438                  0.020552  3.758244         0.009902       -0.008033         0.036944       0.005369        0.035735
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+    polyatomic_polyatomic vs gin_ecfp 0.068791 0.825496        False
+ polyatomic_polyatomic vs sage_smiles 0.074438 0.825496        False
+ polyatomic_polyatomic vs gin_selfies 0.075242 0.825496        False
+  polyatomic_polyatomic vs gin_smiles 0.090254 0.825496        False
+    polyatomic_polyatomic vs gat_ecfp 0.096536 0.825496        False
+polyatomic_polyatomic vs sage_selfies 0.106427 0.825496        False
+    polyatomic_polyatomic vs gcn_ecfp 0.119058 0.825496        False
+   polyatomic_polyatomic vs sage_ecfp 0.120253 0.825496        False
+  polyatomic_polyatomic vs gcn_smiles 0.134508 0.825496        False
+ polyatomic_polyatomic vs gcn_selfies 0.180878 0.825496        False
+  polyatomic_polyatomic vs gat_smiles 0.200900 0.825496        False
+ polyatomic_polyatomic vs gat_selfies 0.251130 0.825496        False
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs sage_smiles 0.009902 0.118830        False
+polyatomic_polyatomic vs sage_selfies 0.015893 0.174825        False
+ polyatomic_polyatomic vs gin_selfies 0.038630 0.386297        False
+  polyatomic_polyatomic vs gcn_smiles 0.039966 0.386297        False
+  polyatomic_polyatomic vs gin_smiles 0.045624 0.386297        False
+ polyatomic_polyatomic vs gat_selfies 0.052719 0.386297        False
+ polyatomic_polyatomic vs gcn_selfies 0.063009 0.386297        False
+    polyatomic_polyatomic vs gin_ecfp 0.085031 0.425153        False
+  polyatomic_polyatomic vs gat_smiles 0.098461 0.425153        False
+   polyatomic_polyatomic vs sage_ecfp 0.143619 0.430857        False
+    polyatomic_polyatomic vs gat_ecfp 0.205361 0.430857        False
+    polyatomic_polyatomic vs gcn_ecfp 0.249427 0.430857        False
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/results/boilingpoint_NB_single_dataset.txt b/plotting/results/boilingpoint_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..de9aff3936660d5ce5d56b268dc540a410e86b3a
--- /dev/null
+++ b/plotting/results/boilingpoint_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: boilingpoint — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 53.265842 [48.805954, 57.898522]  | 40.305030  [36.983134,  43.564929]  | 56.831017 ± 1.794415    | 43.533928 ± 1.438456
+gat_selfies                | 56.048344 [50.597717, 61.545074]  | 40.477142  [36.639106,  44.518539]  | 55.601646 ± 1.883000    | 42.244293 ± 1.894419
+gat_smiles                 | 60.777790 [55.745125, 66.014768]  | 45.333350  [41.338897,  49.423474]  | 55.240337 ± 2.738987    | 41.337480 ± 2.469074
+gcn_ecfp                   | 54.614388 [50.174652, 59.222569]  | 41.748993  [38.190276,  45.499022]  | 57.010082 ± 1.528989    | 43.314625 ± 1.253913
+gcn_selfies                | 62.381813 [57.047435, 67.634069]  | 46.843258  [42.845304,  51.188527]  | 61.200233 ± 1.848291    | 47.294342 ± 1.034722
+gcn_smiles                 | 59.035835 [54.129672, 63.898392]  | 43.926860  [40.058343,  47.637614]  | 61.585896 ± 1.292163    | 47.661694 ± 1.276771
+gin_ecfp                   | 57.383583 [52.247502, 62.323451]  | 43.220516  [39.608424,  46.965609]  | 58.744305 ± 1.789228    | 45.097740 ± 2.000080
+gin_selfies                | 57.879600 [53.183248, 62.897465]  | 42.445194  [38.634524,  46.248180]  | 58.629210 ± 0.866873    | 44.499800 ± 0.974596
+gin_smiles                 | 57.161270 [52.039670, 61.952290]  | 42.192806  [38.523158,  46.084850]  | 59.281708 ± 2.270602    | 45.235466 ± 2.033691
+polyatomic_polyatomic      | 50.635094 [44.478524, 57.417763]  | 33.260437  [29.740178,  37.118692]  | 49.089077 ± 2.425285    | 33.893340 ± 1.591549
+sage_ecfp                  | 55.244877 [50.997883, 59.850886]  | 42.196377  [38.854457,  45.711827]  | 57.160860 ± 1.252958    | 43.713960 ± 0.873474
+sage_selfies               | 53.040047 [47.650949, 59.140331]  | 37.457996  [33.800031,  40.981200]  | 54.345130 ± 2.263551    | 40.947853 ± 1.796923
+sage_smiles                | 53.010540 [47.508558, 58.687163]  | 36.563400  [32.828342,  40.287561]  | 54.283730 ± 3.660711    | 40.290970 ± 3.085925
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   7.741944   4.407223          0.005813                  9.640587  5.180960         0.003301        2.864704        12.619185       4.474255       14.806919
+ polyatomic_polyatomic vs gat_selfies                   6.512571   3.321544          0.014668                  8.350952  3.355659         0.014210        1.068779        11.956363       1.441442       15.260461
+  polyatomic_polyatomic vs gat_smiles                   6.151263   2.813297          0.024078                  7.444142  2.999526         0.019980        0.080577        12.221949       0.553636       14.334647
+    polyatomic_polyatomic vs gcn_ecfp                   7.921005   4.721391          0.004581                  9.421288  5.679827         0.002371        3.263005        12.579004       4.815920       14.026655
+ polyatomic_polyatomic vs gcn_selfies                  12.111150   7.334985          0.000919                 13.401005  9.425695         0.000353        7.526826        16.695473       9.453587       17.348422
+  polyatomic_polyatomic vs gcn_smiles                  12.496817   6.176481          0.001745                 13.768356  6.841935         0.001194        6.879261        18.114372       8.181182       19.355531
+    polyatomic_polyatomic vs gin_ecfp                   9.655230   5.861069          0.002115                 11.204402  6.414425         0.001518        5.081454        14.229006       6.354644       16.054160
+ polyatomic_polyatomic vs gin_selfies                   9.540131   4.336032          0.006146                 10.606463  6.218071         0.001703        3.431401        15.648862       5.870546       15.342379
+  polyatomic_polyatomic vs gin_smiles                  10.192632   3.936632          0.008504                 11.342127  6.554168         0.001401        3.003927        17.381338       6.537430       16.146825
+   polyatomic_polyatomic vs sage_ecfp                   8.071780   5.138415          0.003399                  9.820619  6.712639         0.001282        3.710347        12.433213       5.758668       13.882570
+polyatomic_polyatomic vs sage_selfies                   5.256055   2.449050          0.035259                  7.054516  4.786398         0.004367       -0.702643        11.214752       2.962404       11.146628
+ polyatomic_polyatomic vs sage_smiles                   5.194650   1.561793          0.096683                  6.397629  2.356094         0.038997       -4.040033        14.429333      -1.141400       13.936658
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gcn_selfies 0.000919 0.011034         True
+  polyatomic_polyatomic vs gcn_smiles 0.001745 0.019197         True
+    polyatomic_polyatomic vs gin_ecfp 0.002115 0.021150         True
+   polyatomic_polyatomic vs sage_ecfp 0.003399 0.030594         True
+    polyatomic_polyatomic vs gcn_ecfp 0.004581 0.036649         True
+    polyatomic_polyatomic vs gat_ecfp 0.005813 0.040690         True
+ polyatomic_polyatomic vs gin_selfies 0.006146 0.040690         True
+  polyatomic_polyatomic vs gin_smiles 0.008504 0.042520         True
+ polyatomic_polyatomic vs gat_selfies 0.014668 0.058672        False
+  polyatomic_polyatomic vs gat_smiles 0.024078 0.072233        False
+polyatomic_polyatomic vs sage_selfies 0.035259 0.072233        False
+ polyatomic_polyatomic vs sage_smiles 0.096683 0.096683        False
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gcn_selfies 0.000353 0.004238         True
+  polyatomic_polyatomic vs gcn_smiles 0.001194 0.013133         True
+   polyatomic_polyatomic vs sage_ecfp 0.001282 0.013133         True
+  polyatomic_polyatomic vs gin_smiles 0.001401 0.013133         True
+    polyatomic_polyatomic vs gin_ecfp 0.001518 0.013133         True
+ polyatomic_polyatomic vs gin_selfies 0.001703 0.013133         True
+    polyatomic_polyatomic vs gcn_ecfp 0.002371 0.014227         True
+    polyatomic_polyatomic vs gat_ecfp 0.003301 0.016505         True
+polyatomic_polyatomic vs sage_selfies 0.004367 0.017469         True
+ polyatomic_polyatomic vs gat_selfies 0.014210 0.042629         True
+  polyatomic_polyatomic vs gat_smiles 0.019980 0.042629         True
+ polyatomic_polyatomic vs sage_smiles 0.038997 0.042629         True
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/results/esol_NB_single_dataset.txt b/plotting/results/esol_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..fec0234d1c40a0f307700dfd4370cfce338bc798
--- /dev/null
+++ b/plotting/results/esol_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: esol — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 1.172743 [1.037144, 1.297140]  | 0.879486  [0.775080,  0.987334]  | 1.225710 ± 0.069577    | 0.929348 ± 0.050518
+gat_selfies                | 0.984994 [0.868185, 1.109736]  | 0.744026  [0.656101,  0.834063]  | 1.170360 ± 0.117408    | 0.901865 ± 0.082195
+gat_smiles                 | 1.139695 [1.020070, 1.260407]  | 0.871043  [0.781963,  0.970699]  | 1.084726 ± 0.124745    | 0.834330 ± 0.086522
+gcn_ecfp                   | 1.170999 [1.052704, 1.297201]  | 0.888218  [0.793571,  0.986058]  | 1.223486 ± 0.057460    | 0.932243 ± 0.047790
+gcn_selfies                | 1.274919 [1.117126, 1.423125]  | 0.948630  [0.841780,  1.056382]  | 1.278591 ± 0.113893    | 0.977189 ± 0.085326
+gcn_smiles                 | 1.296911 [1.133329, 1.471399]  | 0.946475  [0.835690,  1.061464]  | 1.239974 ± 0.171728    | 0.957877 ± 0.125429
+gin_ecfp                   | 1.106521 [0.991068, 1.229444]  | 0.850279  [0.759486,  0.942043]  | 1.155490 ± 0.051405    | 0.878202 ± 0.030189
+gin_selfies                | 1.393881 [1.207167, 1.585419]  | 0.998551  [0.877271,  1.123569]  | 1.247130 ± 0.171855    | 0.939546 ± 0.138149
+gin_smiles                 | 1.337230 [1.183309, 1.497359]  | 0.996003  [0.879868,  1.113710]  | 1.195576 ± 0.082396    | 0.907893 ± 0.068134
+polyatomic_polyatomic      | 0.829068 [0.694844, 0.990777]  | 0.592781  [0.523029,  0.668328]  | 0.680662 ± 0.031523    | 0.508395 ± 0.026367
+sage_ecfp                  | 1.186703 [1.070798, 1.305808]  | 0.896443  [0.793551,  1.001664]  | 1.218282 ± 0.075736    | 0.921988 ± 0.057542
+sage_selfies               | 0.996946 [0.881463, 1.124073]  | 0.746254  [0.668450,  0.835801]  | 1.054504 ± 0.115750    | 0.801817 ± 0.079712
+sage_smiles                | 1.088718 [0.956310, 1.232323]  | 0.813777  [0.722521,  0.910976]  | 1.068491 ± 0.112986    | 0.818598 ± 0.078634
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   0.545048  14.953568          0.000058                  0.420953 17.653550         0.000030        0.443848         0.646248       0.354748        0.487158
+ polyatomic_polyatomic vs gat_selfies                   0.489698   6.727679          0.001271                  0.393470  7.609369         0.000800        0.287605         0.691791       0.249904        0.537036
+  polyatomic_polyatomic vs gat_smiles                   0.404064   5.404625          0.002837                  0.325934  6.031580         0.001904        0.196490         0.611639       0.175901        0.475968
+    polyatomic_polyatomic vs gcn_ecfp                   0.542824  17.259305          0.000033                  0.423848 16.531998         0.000039        0.455502         0.630147       0.352665        0.495030
+ polyatomic_polyatomic vs gcn_selfies                   0.597930   7.790357          0.000732                  0.468794  7.753341         0.000746        0.384831         0.811029       0.300920        0.636667
+  polyatomic_polyatomic vs gcn_smiles                   0.559312   5.047050          0.003623                  0.449482  5.212771         0.003230        0.251627         0.866996       0.210077        0.688887
+    polyatomic_polyatomic vs gin_ecfp                   0.474828  19.912779          0.000019                  0.369807 46.410500         0.000001        0.408623         0.541034       0.347684        0.391930
+ polyatomic_polyatomic vs gin_selfies                   0.566468   4.777828          0.004395                  0.431151  4.551988         0.005201        0.237288         0.895648       0.168174        0.694128
+  polyatomic_polyatomic vs gin_smiles                   0.514915  10.396680          0.000242                  0.399498  7.850910         0.000711        0.377406         0.652423       0.258217        0.540779
+   polyatomic_polyatomic vs sage_ecfp                   0.537620  13.237697          0.000094                  0.413592 16.233487         0.000042        0.424861         0.650379       0.342855        0.484330
+polyatomic_polyatomic vs sage_selfies                   0.373842   4.406668          0.005815                  0.293422  5.035386         0.003653        0.138301         0.609384       0.131633        0.455211
+ polyatomic_polyatomic vs sage_smiles                   0.387829   5.838351          0.002145                  0.310202  7.346672         0.000914        0.203396         0.572262       0.192971        0.427433
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+    polyatomic_polyatomic vs gin_ecfp 0.000019 0.000225         True
+    polyatomic_polyatomic vs gcn_ecfp 0.000033 0.000364         True
+    polyatomic_polyatomic vs gat_ecfp 0.000058 0.000583         True
+   polyatomic_polyatomic vs sage_ecfp 0.000094 0.000847         True
+  polyatomic_polyatomic vs gin_smiles 0.000242 0.001933         True
+ polyatomic_polyatomic vs gcn_selfies 0.000732 0.005125         True
+ polyatomic_polyatomic vs gat_selfies 0.001271 0.007628         True
+ polyatomic_polyatomic vs sage_smiles 0.002145 0.010726         True
+  polyatomic_polyatomic vs gat_smiles 0.002837 0.011349         True
+  polyatomic_polyatomic vs gcn_smiles 0.003623 0.011349         True
+ polyatomic_polyatomic vs gin_selfies 0.004395 0.011349         True
+polyatomic_polyatomic vs sage_selfies 0.005815 0.011349         True
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+    polyatomic_polyatomic vs gin_ecfp 0.000001 0.000008         True
+    polyatomic_polyatomic vs gat_ecfp 0.000030 0.000333         True
+    polyatomic_polyatomic vs gcn_ecfp 0.000039 0.000392         True
+   polyatomic_polyatomic vs sage_ecfp 0.000042 0.000392         True
+  polyatomic_polyatomic vs gin_smiles 0.000711 0.005688         True
+ polyatomic_polyatomic vs gcn_selfies 0.000746 0.005688         True
+ polyatomic_polyatomic vs gat_selfies 0.000800 0.005688         True
+ polyatomic_polyatomic vs sage_smiles 0.000914 0.005688         True
+  polyatomic_polyatomic vs gat_smiles 0.001904 0.007617         True
+  polyatomic_polyatomic vs gcn_smiles 0.003230 0.009689         True
+polyatomic_polyatomic vs sage_selfies 0.003653 0.009689         True
+ polyatomic_polyatomic vs gin_selfies 0.005201 0.009689         True
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/results/freesolv_NB_single_dataset.txt b/plotting/results/freesolv_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a1d0ee075710ec0a87455795df6158843ddf1478
--- /dev/null
+++ b/plotting/results/freesolv_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: freesolv — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 2.536442 [1.858415, 3.358781]  | 1.725710  [1.428649,  2.097447]  | 1.980114 ± 0.227136    | 1.323623 ± 0.137226
+gat_selfies                | 3.672406 [2.941128, 4.523194]  | 2.700715  [2.280366,  3.160490]  | 2.786819 ± 0.360942    | 2.058706 ± 0.334036
+gat_smiles                 | 3.727151 [2.964849, 4.590632]  | 2.722492  [2.315231,  3.200096]  | 2.776654 ± 0.372756    | 2.069778 ± 0.304780
+gcn_ecfp                   | 2.537705 [1.789098, 3.403127]  | 1.609283  [1.309617,  1.973166]  | 2.004515 ± 0.237696    | 1.309020 ± 0.147140
+gcn_selfies                | 3.772947 [3.002692, 4.699522]  | 2.726296  [2.290787,  3.220682]  | 3.485615 ± 0.216097    | 2.546460 ± 0.096643
+gcn_smiles                 | 3.880046 [3.109935, 4.824497]  | 2.855300  [2.418590,  3.340446]  | 3.380516 ± 0.239770    | 2.485861 ± 0.183719
+gin_ecfp                   | 2.172153 [1.613791, 2.801747]  | 1.427185  [1.167242,  1.739900]  | 1.737176 ± 0.127819    | 1.179735 ± 0.160290
+gin_selfies                | 3.814377 [3.044363, 4.714400]  | 2.792971  [2.360692,  3.254110]  | 3.426568 ± 0.170072    | 2.553373 ± 0.133403
+gin_smiles                 | 3.690091 [2.944286, 4.498881]  | 2.675992  [2.254980,  3.164493]  | 3.454038 ± 0.199376    | 2.527711 ± 0.123384
+polyatomic_polyatomic      | 1.439289 [0.998097, 1.883773]  | 0.856346  [0.675732,  1.060938]  | 1.313263 ± 0.110528    | 0.856738 ± 0.064300
+sage_ecfp                  | 2.365460 [1.758819, 3.080112]  | 1.595687  [1.315293,  1.942996]  | 1.894371 ± 0.162211    | 1.285149 ± 0.149799
+sage_selfies               | 3.778605 [2.976454, 4.649269]  | 2.762492  [2.360794,  3.221569]  | 2.498352 ± 0.428986    | 1.851257 ± 0.388913
+sage_smiles                | 3.789157 [3.019696, 4.665342]  | 2.801680  [2.374271,  3.282033]  | 2.703004 ± 0.378413    | 2.029369 ± 0.290412
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   0.666851   4.538050          0.005256                  0.466885  7.425197         0.000878        0.258862         1.074840       0.292306        0.641464
+ polyatomic_polyatomic vs gat_selfies                   1.473555   5.882388          0.002087                  1.201969  5.426930         0.002796        0.778048         2.169063       0.587035        1.816902
+  polyatomic_polyatomic vs gat_smiles                   1.463390   5.798555          0.002199                  1.213041  6.223920         0.001697        0.762694         2.164086       0.671912        1.754169
+    polyatomic_polyatomic vs gcn_ecfp                   0.691251   5.111836          0.003463                  0.452283  6.375635         0.001552        0.315805         1.066698       0.255324        0.649242
+ polyatomic_polyatomic vs gcn_selfies                   2.172351  11.171190          0.000183                  1.689723 16.560517         0.000039        1.632443         2.712259       1.406433        1.973012
+  polyatomic_polyatomic vs gcn_smiles                   2.067253   9.300994          0.000372                  1.629124 11.909231         0.000142        1.450156         2.684350       1.249320        2.008928
+    polyatomic_polyatomic vs gin_ecfp                   0.423912   5.375735          0.002893                  0.322998  2.855985         0.023058        0.204971         0.642853       0.008996        0.637000
+ polyatomic_polyatomic vs gin_selfies                   2.113305  11.591642          0.000158                  1.696635 15.350375         0.000053        1.607123         2.619486       1.389762        2.003508
+  polyatomic_polyatomic vs gin_smiles                   2.140775  11.296228          0.000175                  1.670974 19.269291         0.000021        1.614604         2.666945       1.430209        1.911739
+   polyatomic_polyatomic vs sage_ecfp                   0.581108  10.340987          0.000247                  0.428411  4.616530         0.004953        0.425087         0.737129       0.170759        0.686063
+polyatomic_polyatomic vs sage_selfies                   1.185088   4.426187          0.005728                  0.994519  3.863844         0.009044        0.441710         1.928467       0.279887        1.709151
+ polyatomic_polyatomic vs sage_smiles                   1.389741   5.689594          0.002356                  1.172631  6.811997         0.001214        0.711566         2.067916       0.694688        1.650575
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gin_selfies 0.000158 0.001899         True
+  polyatomic_polyatomic vs gin_smiles 0.000175 0.001925         True
+ polyatomic_polyatomic vs gcn_selfies 0.000183 0.001925         True
+   polyatomic_polyatomic vs sage_ecfp 0.000247 0.002221         True
+  polyatomic_polyatomic vs gcn_smiles 0.000372 0.002974         True
+ polyatomic_polyatomic vs gat_selfies 0.002087 0.014610         True
+  polyatomic_polyatomic vs gat_smiles 0.002199 0.014610         True
+ polyatomic_polyatomic vs sage_smiles 0.002356 0.014610         True
+    polyatomic_polyatomic vs gin_ecfp 0.002893 0.014610         True
+    polyatomic_polyatomic vs gcn_ecfp 0.003463 0.014610         True
+    polyatomic_polyatomic vs gat_ecfp 0.005256 0.014610         True
+polyatomic_polyatomic vs sage_selfies 0.005728 0.014610         True
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+  polyatomic_polyatomic vs gin_smiles 0.000021 0.000256         True
+ polyatomic_polyatomic vs gcn_selfies 0.000039 0.000428         True
+ polyatomic_polyatomic vs gin_selfies 0.000053 0.000525         True
+  polyatomic_polyatomic vs gcn_smiles 0.000142 0.001281         True
+    polyatomic_polyatomic vs gat_ecfp 0.000878 0.007024         True
+ polyatomic_polyatomic vs sage_smiles 0.001214 0.008495         True
+    polyatomic_polyatomic vs gcn_ecfp 0.001552 0.009313         True
+  polyatomic_polyatomic vs gat_smiles 0.001697 0.009313         True
+ polyatomic_polyatomic vs gat_selfies 0.002796 0.011182         True
+   polyatomic_polyatomic vs sage_ecfp 0.004953 0.014860         True
+polyatomic_polyatomic vs sage_selfies 0.009044 0.018088         True
+    polyatomic_polyatomic vs gin_ecfp 0.023058 0.023058         True
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/results/ic50_NB_single_dataset.txt b/plotting/results/ic50_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..5a9ab925876dd51b478ed4c4d5dc30327b06bec4
--- /dev/null
+++ b/plotting/results/ic50_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: ic50 — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 0.756567 [0.685188, 0.831186]  | 0.588957  [0.543713,  0.638853]  | 0.768333 ± 0.038465    | 0.595889 ± 0.016349
+gat_selfies                | 0.739957 [0.677242, 0.811344]  | 0.588332  [0.544694,  0.632072]  | 0.780903 ± 0.049973    | 0.608905 ± 0.019732
+gat_smiles                 | 0.741486 [0.672216, 0.814339]  | 0.580751  [0.535140,  0.625264]  | 0.781717 ± 0.049394    | 0.608372 ± 0.018920
+gcn_ecfp                   | 0.771808 [0.698955, 0.846373]  | 0.595372  [0.545556,  0.647247]  | 0.763733 ± 0.036233    | 0.596118 ± 0.018796
+gcn_selfies                | 0.745231 [0.676725, 0.815795]  | 0.588968  [0.546651,  0.634146]  | 0.782497 ± 0.051083    | 0.606765 ± 0.021751
+gcn_smiles                 | 0.740936 [0.671876, 0.811042]  | 0.586459  [0.545321,  0.631808]  | 0.782171 ± 0.050774    | 0.607169 ± 0.020282
+gin_ecfp                   | 0.764419 [0.687659, 0.835018]  | 0.592957  [0.544833,  0.642144]  | 0.782464 ± 0.035356    | 0.604945 ± 0.013472
+gin_selfies                | 0.740795 [0.676709, 0.812728]  | 0.589688  [0.545839,  0.635794]  | 0.783037 ± 0.050806    | 0.610020 ± 0.019629
+gin_smiles                 | 0.739775 [0.670553, 0.817909]  | 0.586204  [0.541501,  0.630134]  | 0.783117 ± 0.051127    | 0.608843 ± 0.020055
+polyatomic_polyatomic      | 0.749880 [0.688620, 0.817071]  | 0.606406  [0.565874,  0.652223]  | 0.756392 ± 0.037301    | 0.596187 ± 0.018479
+sage_ecfp                  | 0.784046 [0.705414, 0.860384]  | 0.603648  [0.556301,  0.652519]  | 0.763812 ± 0.036209    | 0.591910 ± 0.014446
+sage_selfies               | 0.735632 [0.671116, 0.810552]  | 0.584244  [0.540345,  0.630018]  | 0.782491 ± 0.051402    | 0.609728 ± 0.021232
+sage_smiles                | 0.741967 [0.672369, 0.819359]  | 0.581619  [0.539225,  0.628283]  | 0.781917 ± 0.050153    | 0.608085 ± 0.019509
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   0.011941   1.098923          0.166751                 -0.000297 -0.022502         0.508437       -0.018228         0.042110      -0.036964        0.036370
+ polyatomic_polyatomic vs gat_selfies                   0.024511   1.203391          0.147587                  0.012719  1.178996         0.151870       -0.032041         0.081063      -0.017233        0.042670
+  polyatomic_polyatomic vs gat_smiles                   0.025325   1.237717          0.141754                  0.012186  1.158887         0.155487       -0.031484         0.082134      -0.017009        0.041380
+    polyatomic_polyatomic vs gcn_ecfp                   0.007341   0.692586          0.263339                 -0.000069 -0.008186         0.503070       -0.022087         0.036769      -0.023357        0.023219
+ polyatomic_polyatomic vs gcn_selfies                   0.026105   1.276520          0.135423                  0.010578  0.840306         0.224016       -0.030674         0.082884      -0.024373        0.045529
+  polyatomic_polyatomic vs gcn_smiles                   0.025779   1.282266          0.134509                  0.010983  1.028327         0.180956       -0.030040         0.081599      -0.018670        0.040636
+    polyatomic_polyatomic vs gin_ecfp                   0.026072   5.608322          0.002483                  0.008759  0.824569         0.227974        0.013165         0.038979      -0.020733        0.038250
+ polyatomic_polyatomic vs gin_selfies                   0.026646   1.373598          0.120761                  0.013833  1.507133         0.103127       -0.027213         0.080504      -0.011650        0.039316
+  polyatomic_polyatomic vs gin_smiles                   0.026725   1.338463          0.125879                  0.012657  1.295786         0.132382       -0.028712         0.082162      -0.014462        0.039775
+   polyatomic_polyatomic vs sage_ecfp                   0.007421   0.788797          0.237176                 -0.004276 -0.463159         0.666336       -0.018699         0.033541      -0.029911        0.021359
+polyatomic_polyatomic vs sage_selfies                   0.026099   1.238986          0.141542                  0.013542  1.205766         0.147177       -0.032386         0.084584      -0.017640        0.044723
+ polyatomic_polyatomic vs sage_smiles                   0.025525   1.244014          0.140707                  0.011899  1.050054         0.176473       -0.031443         0.082493      -0.019562        0.043360
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+    polyatomic_polyatomic vs gin_ecfp 0.002483 0.029792         True
+ polyatomic_polyatomic vs gin_selfies 0.120761 1.000000        False
+  polyatomic_polyatomic vs gin_smiles 0.125879 1.000000        False
+  polyatomic_polyatomic vs gcn_smiles 0.134509 1.000000        False
+ polyatomic_polyatomic vs gcn_selfies 0.135423 1.000000        False
+ polyatomic_polyatomic vs sage_smiles 0.140707 1.000000        False
+polyatomic_polyatomic vs sage_selfies 0.141542 1.000000        False
+  polyatomic_polyatomic vs gat_smiles 0.141754 1.000000        False
+ polyatomic_polyatomic vs gat_selfies 0.147587 1.000000        False
+    polyatomic_polyatomic vs gat_ecfp 0.166751 1.000000        False
+   polyatomic_polyatomic vs sage_ecfp 0.237176 1.000000        False
+    polyatomic_polyatomic vs gcn_ecfp 0.263339 1.000000        False
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gin_selfies 0.103127 1.000000        False
+  polyatomic_polyatomic vs gin_smiles 0.132382 1.000000        False
+polyatomic_polyatomic vs sage_selfies 0.147177 1.000000        False
+ polyatomic_polyatomic vs gat_selfies 0.151870 1.000000        False
+  polyatomic_polyatomic vs gat_smiles 0.155487 1.000000        False
+ polyatomic_polyatomic vs sage_smiles 0.176473 1.000000        False
+  polyatomic_polyatomic vs gcn_smiles 0.180956 1.000000        False
+ polyatomic_polyatomic vs gcn_selfies 0.224016 1.000000        False
+    polyatomic_polyatomic vs gin_ecfp 0.227974 1.000000        False
+    polyatomic_polyatomic vs gcn_ecfp 0.503070 1.000000        False
+    polyatomic_polyatomic vs gat_ecfp 0.508437 1.000000        False
+   polyatomic_polyatomic vs sage_ecfp 0.666336 1.000000        False
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/results/lipophil_NB_single_dataset.txt b/plotting/results/lipophil_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d9eb58146637196417d09652d48979a4125de398
--- /dev/null
+++ b/plotting/results/lipophil_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: lipophil — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 0.862967 [0.812183, 0.912302]  | 0.658228  [0.619103,  0.696421]  | 0.874813 ± 0.024628    | 0.665527 ± 0.021160
+gat_selfies                | 1.081340 [1.036938, 1.128630]  | 0.881104  [0.840970,  0.924473]  | 1.037287 ± 0.052443    | 0.832566 ± 0.043560
+gat_smiles                 | 1.068747 [1.017778, 1.118856]  | 0.860112  [0.816209,  0.905022]  | 1.030685 ± 0.043815    | 0.824656 ± 0.034261
+gcn_ecfp                   | 0.837618 [0.787549, 0.887376]  | 0.637590  [0.600752,  0.673294]  | 0.865728 ± 0.024324    | 0.662833 ± 0.021128
+gcn_selfies                | 1.105532 [1.057341, 1.149453]  | 0.905712  [0.863079,  0.946613]  | 1.069965 ± 0.041310    | 0.862737 ± 0.032622
+gcn_smiles                 | 1.109580 [1.062683, 1.157009]  | 0.905936  [0.859846,  0.949710]  | 1.075038 ± 0.045100    | 0.868886 ± 0.032822
+gin_ecfp                   | 0.807951 [0.759879, 0.859746]  | 0.604900  [0.570841,  0.642128]  | 0.829080 ± 0.035731    | 0.620488 ± 0.035590
+gin_selfies                | 1.084986 [1.032412, 1.137770]  | 0.871410  [0.826601,  0.913421]  | 1.061878 ± 0.065333    | 0.847859 ± 0.054295
+gin_smiles                 | 1.073379 [1.026774, 1.125871]  | 0.865299  [0.825895,  0.908155]  | 1.071704 ± 0.043282    | 0.862245 ± 0.036236
+polyatomic_polyatomic      | 0.750166 [0.701453, 0.801550]  | 0.546201  [0.511713,  0.579163]  | 0.716816 ± 0.027181    | 0.531184 ± 0.022649
+sage_ecfp                  | 0.850434 [0.802967, 0.899354]  | 0.651153  [0.616387,  0.688607]  | 0.864885 ± 0.021444    | 0.663023 ± 0.021885
+sage_selfies               | 1.030099 [0.972416, 1.095108]  | 0.811732  [0.766428,  0.853343]  | 0.946567 ± 0.038476    | 0.749871 ± 0.026962
+sage_smiles                | 1.016465 [0.953699, 1.080275]  | 0.797396  [0.755563,  0.842923]  | 0.955182 ± 0.040513    | 0.762820 ± 0.035193
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   0.157998   8.365009          0.000558                  0.134343  9.321019         0.000369        0.105556         0.210439       0.094327        0.174360
+ polyatomic_polyatomic vs gat_selfies                   0.320471  11.120423          0.000186                  0.301382 14.562756         0.000065        0.240459         0.400483       0.243923        0.358842
+  polyatomic_polyatomic vs gat_smiles                   0.313869   8.565269          0.000510                  0.293472 11.414344         0.000168        0.212128         0.415611       0.222087        0.364857
+    polyatomic_polyatomic vs gcn_ecfp                   0.148912   8.516503          0.000521                  0.131650 10.908886         0.000200        0.100366         0.197459       0.098143        0.165156
+ polyatomic_polyatomic vs gcn_selfies                   0.353149  20.048041          0.000018                  0.331553 35.042785         0.000002        0.304242         0.402057       0.305284        0.357823
+  polyatomic_polyatomic vs gcn_smiles                   0.358223  17.664564          0.000030                  0.337702 32.600741         0.000003        0.301919         0.414527       0.308942        0.366463
+    polyatomic_polyatomic vs gin_ecfp                   0.112264   4.076504          0.007571                  0.089304  3.639682         0.010985        0.035803         0.188725       0.021181        0.157428
+ polyatomic_polyatomic vs gin_selfies                   0.345063   6.854546          0.001186                  0.316676  7.517883         0.000838        0.205295         0.484831       0.199724        0.433628
+  polyatomic_polyatomic vs gin_smiles                   0.354888  13.627886          0.000084                  0.331062 15.061764         0.000057        0.282586         0.427191       0.270035        0.392089
+   polyatomic_polyatomic vs sage_ecfp                   0.148070   9.090749          0.000406                  0.131840 10.860730         0.000204        0.102847         0.193293       0.098136        0.165543
+polyatomic_polyatomic vs sage_selfies                   0.229752   9.643055          0.000323                  0.218688 15.687052         0.000048        0.163601         0.295902       0.179982        0.257393
+ polyatomic_polyatomic vs sage_smiles                   0.238367   9.619994          0.000326                  0.231637 13.137888         0.000097        0.169571         0.307162       0.182685        0.280589
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gcn_selfies 0.000018 0.000219         True
+  polyatomic_polyatomic vs gcn_smiles 0.000030 0.000332         True
+  polyatomic_polyatomic vs gin_smiles 0.000084 0.000839         True
+ polyatomic_polyatomic vs gat_selfies 0.000186 0.001674         True
+polyatomic_polyatomic vs sage_selfies 0.000323 0.002587         True
+ polyatomic_polyatomic vs sage_smiles 0.000326 0.002587         True
+   polyatomic_polyatomic vs sage_ecfp 0.000406 0.002587         True
+  polyatomic_polyatomic vs gat_smiles 0.000510 0.002587         True
+    polyatomic_polyatomic vs gcn_ecfp 0.000521 0.002587         True
+    polyatomic_polyatomic vs gat_ecfp 0.000558 0.002587         True
+ polyatomic_polyatomic vs gin_selfies 0.001186 0.002587         True
+    polyatomic_polyatomic vs gin_ecfp 0.007571 0.007571         True
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gcn_selfies 0.000002 0.000024         True
+  polyatomic_polyatomic vs gcn_smiles 0.000003 0.000029         True
+polyatomic_polyatomic vs sage_selfies 0.000048 0.000482         True
+  polyatomic_polyatomic vs gin_smiles 0.000057 0.000510         True
+ polyatomic_polyatomic vs gat_selfies 0.000065 0.000517         True
+ polyatomic_polyatomic vs sage_smiles 0.000097 0.000678         True
+  polyatomic_polyatomic vs gat_smiles 0.000168 0.001008         True
+    polyatomic_polyatomic vs gcn_ecfp 0.000200 0.001008         True
+   polyatomic_polyatomic vs sage_ecfp 0.000204 0.001008         True
+    polyatomic_polyatomic vs gat_ecfp 0.000369 0.001106         True
+ polyatomic_polyatomic vs gin_selfies 0.000838 0.001676         True
+    polyatomic_polyatomic vs gin_ecfp 0.010985 0.010985         True
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/results/qm9_NB_single_dataset.txt b/plotting/results/qm9_NB_single_dataset.txt
new file mode 100644
index 0000000000000000000000000000000000000000..808eda0845aa17d698d6c516d3dafabf3e2cdf1f
--- /dev/null
+++ b/plotting/results/qm9_NB_single_dataset.txt
@@ -0,0 +1,73 @@
+==============================================================================================================
+Dataset: qm9 — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)
+==============================================================================================================
+
+Control exp_id: polyatomic_polyatomic
+k folds: 5, alpha: 0.05
+
+Model (exp_id)             | Test RMSE (95% CI)             | Test MAE (95% CI)              | Val RMSE mean±sd       | Val MAE mean±sd       
+-----------------------------------------------------------------------------------------------------------------------------------------------
+gat_ecfp                   | 2.436978 [2.160666, 2.729773]  | 1.786932  [1.635919,  1.960408]  | 2.490216 ± 0.149206    | 1.825766 ± 0.050861
+gat_selfies                | 1.817190 [1.686323, 1.958017]  | 1.421490  [1.308344,  1.534664]  | 1.897857 ± 0.072471    | 1.493331 ± 0.048341
+gat_smiles                 | 1.782097 [1.652617, 1.922596]  | 1.402670  [1.293241,  1.514130]  | 1.896107 ± 0.070945    | 1.488028 ± 0.052473
+gcn_ecfp                   | 2.425760 [2.201719, 2.678215]  | 1.838791  [1.684923,  2.007703]  | 2.483434 ± 0.170952    | 1.811209 ± 0.084552
+gcn_selfies                | 2.155204 [2.005798, 2.307854]  | 1.727491  [1.604164,  1.861639]  | 2.357724 ± 0.095930    | 1.870856 ± 0.078179
+gcn_smiles                 | 2.125754 [1.970697, 2.286484]  | 1.698012  [1.573304,  1.826408]  | 2.423138 ± 0.062509    | 1.925965 ± 0.045552
+gin_ecfp                   | 2.547251 [2.307424, 2.802645]  | 1.926849  [1.769292,  2.100713]  | 2.583041 ± 0.112938    | 1.912713 ± 0.065633
+gin_selfies                | 1.811927 [1.684943, 1.945106]  | 1.434904  [1.327945,  1.540227]  | 1.883210 ± 0.081116    | 1.489118 ± 0.068234
+gin_smiles                 | 1.811594 [1.673050, 1.952009]  | 1.419177  [1.310537,  1.527921]  | 1.875917 ± 0.063338    | 1.492467 ± 0.057685
+polyatomic_polyatomic      | 1.048171 [0.879043, 1.239801]  | 0.651224  [0.571141,  0.734267]  | 0.999115 ± 0.098547    | 0.658564 ± 0.068877
+sage_ecfp                  | 2.485793 [2.226823, 2.743318]  | 1.831163  [1.665844,  1.994141]  | 2.515583 ± 0.164508    | 1.835610 ± 0.085576
+sage_selfies               | 1.487706 [1.368439, 1.603567]  | 1.155928  [1.069449,  1.251764]  | 1.560794 ± 0.030698    | 1.206468 ± 0.028751
+sage_smiles                | 1.429020 [1.315192, 1.538992]  | 1.088990  [0.998447,  1.179061]  | 1.551988 ± 0.050026    | 1.209292 ± 0.034006
+
+--- NB-corrected t (outer folds) per competitor ---
+                           comparison  mean_diff_RMSE(comp-ctrl)  t_NB_RMSE  p_one_sided_RMSE  mean_diff_MAE(comp-ctrl)  t_NB_MAE  p_one_sided_MAE  NB_CI_RMSE_low  NB_CI_RMSE_high  NB_CI_MAE_low  NB_CI_MAE_high
+    polyatomic_polyatomic vs gat_ecfp                   1.491101  16.167199          0.000043                  1.167203 20.715567         0.000016        1.235029         1.747172       1.010766        1.323639
+ polyatomic_polyatomic vs gat_selfies                   0.898741   8.978911          0.000426                  0.834768 13.358048         0.000091        0.620834         1.176649       0.661263        1.008272
+  polyatomic_polyatomic vs gat_smiles                   0.896991  12.285963          0.000126                  0.829465 22.088894         0.000012        0.694285         1.099698       0.725206        0.933723
+    polyatomic_polyatomic vs gcn_ecfp                   1.484319  12.954703          0.000102                  1.152645 15.861863         0.000046        1.166201         1.802438       0.950887        1.354403
+ polyatomic_polyatomic vs gcn_selfies                   1.358608  19.070355          0.000022                  1.212292 48.841979         0.000001        1.160809         1.556407       1.143378        1.281205
+  polyatomic_polyatomic vs gcn_smiles                   1.424022  30.028915          0.000004                  1.267401 25.966433         0.000007        1.292359         1.555686       1.131885        1.402918
+    polyatomic_polyatomic vs gin_ecfp                   1.583925  16.790048          0.000037                  1.254149 22.973780         0.000011        1.322003         1.845847       1.102582        1.405717
+ polyatomic_polyatomic vs gin_selfies                   0.884095  11.019624          0.000193                  0.830555 20.865785         0.000016        0.661343         1.106847       0.720039        0.941070
+  polyatomic_polyatomic vs gin_smiles                   0.876802  10.340717          0.000247                  0.833903 19.947632         0.000019        0.641384         1.112220       0.717835        0.949971
+   polyatomic_polyatomic vs sage_ecfp                   1.516468  14.189497          0.000072                  1.177046 17.803821         0.000029        1.219742         1.813194       0.993490        1.360603
+polyatomic_polyatomic vs sage_selfies                   0.561679   6.329216          0.001595                  0.547904  9.634379         0.000325        0.315286         0.808071       0.390009        0.705800
+ polyatomic_polyatomic vs sage_smiles                   0.552873   6.170705          0.001751                  0.550729  7.743256         0.000749        0.304113         0.801632       0.353258        0.748200
+
+--- Holm-adjusted p-values (RMSE family) ---
+                           comparison    p_raw   p_holm  Significant
+  polyatomic_polyatomic vs gcn_smiles 0.000004 0.000044         True
+ polyatomic_polyatomic vs gcn_selfies 0.000022 0.000245         True
+    polyatomic_polyatomic vs gin_ecfp 0.000037 0.000369         True
+    polyatomic_polyatomic vs gat_ecfp 0.000043 0.000385         True
+   polyatomic_polyatomic vs sage_ecfp 0.000072 0.000573         True
+    polyatomic_polyatomic vs gcn_ecfp 0.000102 0.000717         True
+  polyatomic_polyatomic vs gat_smiles 0.000126 0.000756         True
+ polyatomic_polyatomic vs gin_selfies 0.000193 0.000964         True
+  polyatomic_polyatomic vs gin_smiles 0.000247 0.000987         True
+ polyatomic_polyatomic vs gat_selfies 0.000426 0.001277         True
+polyatomic_polyatomic vs sage_selfies 0.001595 0.003190         True
+ polyatomic_polyatomic vs sage_smiles 0.001751 0.003190         True
+
+--- Holm-adjusted p-values (MAE family)  ---
+                           comparison    p_raw   p_holm  Significant
+ polyatomic_polyatomic vs gcn_selfies 0.000001 0.000006         True
+  polyatomic_polyatomic vs gcn_smiles 0.000007 0.000072         True
+    polyatomic_polyatomic vs gin_ecfp 0.000011 0.000106         True
+  polyatomic_polyatomic vs gat_smiles 0.000012 0.000112         True
+ polyatomic_polyatomic vs gin_selfies 0.000016 0.000125         True
+    polyatomic_polyatomic vs gat_ecfp 0.000016 0.000125         True
+  polyatomic_polyatomic vs gin_smiles 0.000019 0.000125         True
+   polyatomic_polyatomic vs sage_ecfp 0.000029 0.000146         True
+    polyatomic_polyatomic vs gcn_ecfp 0.000046 0.000185         True
+ polyatomic_polyatomic vs gat_selfies 0.000091 0.000272         True
+polyatomic_polyatomic vs sage_selfies 0.000325 0.000649         True
+ polyatomic_polyatomic vs sage_smiles 0.000749 0.000749         True
+
+==============================================================================================================
+Notes:
+• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).
+• Holm controls family-wise error across competitors per metric family.
+• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.
diff --git a/plotting/stats.py b/plotting/stats.py
new file mode 100644
index 0000000000000000000000000000000000000000..45e20ad0593a867faaf81eb9d2ca9f58c71a3a1c
--- /dev/null
+++ b/plotting/stats.py
@@ -0,0 +1,393 @@
+"""
+Single-dataset statistical comparison: control vs competitors via
+Nadeau–Bengio corrected t-tests on outer folds (k-fold CV), with Holm FWER control.
+No Wilcoxon. No Friedman. Test metrics are shown for context only.
+"""
+
+import argparse
+import re
+from pathlib import Path
+from typing import Dict, List, Optional, Tuple
+
+import numpy as np
+import pandas as pd
+from math import sqrt
+
+from statsmodels.stats.multitest import multipletests  # Holm
+from scipy.stats import t as tdist  # t distribution for NB p-values
+
+np.random.seed(42)
+
+# -----------------------------
+# parse helpers
+# -----------------------------
+
+
+def _parse_list_in_brackets(inner: str) -> Optional[List[float]]:
+    parts = [p.strip() for p in inner.split(",") if p.strip()]
+    out: List[float] = []
+    for p in parts:
+        try:
+            out.append(float(p))
+        except Exception:
+            return None
+    return out
+
+
+def parse_log_file(
+    log_path: Path, expected_k: int = 5
+) -> Tuple[Optional[List[float]], Optional[List[float]]]:
+    """
+    Extract K outer-fold validation RMSE and MAE arrays.
+    Looks for:
+      VAL FOLD RMSEs: [v1, ..., vK]
+      VAL FOLD MAEs:  [v1, ..., vK]
+    """
+    try:
+        text = log_path.read_text()
+    except Exception:
+        return None, None
+
+    rmse_match = re.search(
+        r"VAL\s+FOLD\s+RMSEs:\s*\[(.*?)\]", text, flags=re.IGNORECASE
+    )
+    mae_match = re.search(r"VAL\s+FOLD\s+MAEs:\s*\[(.*?)\]", text, flags=re.IGNORECASE)
+    if not (rmse_match and mae_match):
+        return None, None
+
+    rmse_scores = _parse_list_in_brackets(rmse_match.group(1))
+    mae_scores = _parse_list_in_brackets(mae_match.group(1))
+    if rmse_scores is None or mae_scores is None:
+        return None, None
+    if len(rmse_scores) != expected_k or len(mae_scores) != expected_k:
+        return None, None
+    return rmse_scores, mae_scores
+
+
+def parse_csv_file(csv_path: Path) -> Optional[Dict[str, float]]:
+    """
+    Parse *_final_results.csv with expected columns:
+      val_rmse_mean, val_rmse_std, val_mae_mean, val_mae_std,
+      test_rmse_mean, test_rmse_ci_low, test_rmse_ci_high,
+      test_mae_mean,  test_mae_ci_low,  test_mae_ci_high
+    """
+    try:
+        df = pd.read_csv(csv_path)
+    except Exception:
+        return None
+    cols = [
+        "val_rmse_mean",
+        "val_rmse_std",
+        "val_mae_mean",
+        "val_mae_std",
+        "test_rmse_mean",
+        "test_rmse_ci_low",
+        "test_rmse_ci_high",
+        "test_mae_mean",
+        "test_mae_ci_low",
+        "test_mae_ci_high",
+    ]
+    if not all(c in df.columns for c in cols):
+        return None
+    row = df.iloc[0]
+    return {k: float(row[k]) for k in cols}
+
+
+def clean_base_and_exp_id(base_name: str) -> Tuple[str, str]:
+    """
+    Strip trailing _YYYYMMDD_HHMMSS. exp_id := first two tokens (e.g., 'gat_ecfp'),
+    or 'polyatomic_polyatomic'.
+    """
+    clean = re.sub(r"_\d{8}_\d{6}$", "", base_name)
+    toks = clean.split("_")
+    exp_id = "_".join(toks[:2]) if len(toks) >= 2 else clean
+    return clean, exp_id
+
+
+def discover_dataset(results_dir: Path, expected_k: int = 5) -> Dict[str, Dict]:
+    """
+    Scan one dataset dir. Keep first valid (log,csv) per exp_id.
+    Returns:
+      data[exp_id] = {
+        'rmse_folds': [K] or None,
+        'mae_folds' : [K] or None,
+        'summary'   : {...},
+        'log_path'  : str,
+        'csv_path'  : str
+      }
+    """
+    data: Dict[str, Dict] = {}
+    for model_dir in results_dir.iterdir():
+        if not model_dir.is_dir():
+            continue
+        for log_file in sorted(model_dir.glob("*.txt")):
+            base = log_file.stem
+            clean, exp_id = clean_base_and_exp_id(base)
+            csv_file = log_file.with_name(f"{clean}_final_results.csv")
+            if not csv_file.exists():
+                continue
+            rmse_scores, mae_scores = parse_log_file(log_file, expected_k=expected_k)
+            summary_stats = parse_csv_file(csv_file)
+            if summary_stats is None:
+                continue
+            if exp_id not in data:
+                data[exp_id] = {
+                    "rmse_folds": rmse_scores,
+                    "mae_folds": mae_scores,
+                    "summary": summary_stats,
+                    "log_path": str(log_file),
+                    "csv_path": str(csv_file),
+                }
+    return data
+
+
+# -----------------------------
+# Nadeau–Bengio corrected t (within dataset)
+# -----------------------------
+
+
+def nb_corrected_t(diffs: np.ndarray, k: int) -> Tuple[float, float, float]:
+    """
+    Nadeau–Bengio corrected resampled t for k-fold CV differences.
+    diffs: array length k with (competitor - control) per fold (loss metric).
+           Negative mean favors control. Returns (t_stat, SE_NB, mean_diff).
+    Correction uses rho0 = 1/(k-1) → SE_NB = sqrt((1/k + 1/(k-1)) * s^2),
+    where s^2 is unbiased sample variance across folds.
+    """
+    diffs = np.asarray(diffs, dtype=float)
+    if diffs.size != k:
+        raise ValueError("diffs length must equal k")
+    mean_d = float(diffs.mean())
+    if k <= 1:
+        return np.nan, np.nan, mean_d
+    s2 = float(np.var(diffs, ddof=1))
+    rho0 = 1.0 / (k - 1.0)
+    se_nb = sqrt((1.0 / k + rho0) * s2)
+    t_stat = (
+        mean_d / se_nb
+        if se_nb > 0
+        else (-np.inf if mean_d < 0 else np.inf if mean_d > 0 else 0.0)
+    )
+    return t_stat, se_nb, mean_d
+
+
+# -----------------------------
+# main
+# -----------------------------
+
+
+def main():
+    ap = argparse.ArgumentParser(
+        description="Single-dataset comparison: NB-corrected t on outer folds (control vs all) with Holm; prints Test metrics for context."
+    )
+    ap.add_argument(
+        "--results_dir",
+        type=str,
+        required=True,
+        help="Dataset directory (e.g., ./logs_hyperparameter/qm9) with model-family subfolders.",
+    )
+    ap.add_argument(
+        "--output_dir", type=str, required=True, help="Directory to save the report."
+    )
+    ap.add_argument(
+        "--exp_name",
+        type=str,
+        required=True,
+        help="Base name for the output report file.",
+    )
+    ap.add_argument(
+        "--control_model",
+        type=str,
+        required=True,
+        help="Control exp_id (e.g., 'polyatomic_polyatomic'). Unique substring allowed.",
+    )
+    ap.add_argument(
+        "--k", type=int, default=5, help="Expected number of outer folds (default: 5)."
+    )
+    ap.add_argument(
+        "--alpha",
+        type=float,
+        default=0.05,
+        help="FWER level for Holm; also used for NB CIs if --print_ci.",
+    )
+    ap.add_argument(
+        "--print_ci",
+        action="store_true",
+        help="Also print NB-style CIs for the mean fold difference.",
+    )
+    args = ap.parse_args()
+
+    results_dir = Path(args.results_dir)
+    out_dir = Path(args.output_dir)
+    out_dir.mkdir(parents=True, exist_ok=True)
+    report_path = out_dir / f"{args.exp_name}_NB_single_dataset.txt"
+
+    data = discover_dataset(results_dir, expected_k=args.k)
+    if not data:
+        raise SystemExit(
+            f"No models found under {results_dir} with valid logs + *_final_results.csv"
+        )
+
+    exp_ids = sorted(data.keys())
+
+    # match control (exact or unique substring)
+    ctrl = args.control_model
+    if ctrl not in data:
+        matches = [e for e in exp_ids if ctrl.lower() in e.lower()]
+        if len(matches) == 1:
+            ctrl = matches[0]
+        else:
+            raise SystemExit(
+                f"Control '{args.control_model}' not found. Available exp_ids: {exp_ids}"
+            )
+
+    with open(report_path, "w") as f:
+        f.write("=" * 110 + "\n")
+        f.write(
+            f"Dataset: {results_dir.name} — Control vs competitors (NB-corrected t on outer folds; Holm across competitors)\n"
+        )
+        f.write("=" * 110 + "\n\n")
+        f.write(f"Control exp_id: {ctrl}\n")
+        f.write(f"k folds: {args.k}, alpha: {args.alpha}\n\n")
+
+        # context table
+        header = f"{'Model (exp_id)':<26} | {'Test RMSE (95% CI)':<30} | {'Test MAE (95% CI)':<30} | {'Val RMSE mean±sd':<22} | {'Val MAE mean±sd':<22}\n"
+        f.write(header)
+        f.write("-" * len(header) + "\n")
+        for exp_id in exp_ids:
+            s = data[exp_id]["summary"]
+            line = (
+                f"{exp_id:<26} | "
+                f"{s['test_rmse_mean']:.6f} [{s['test_rmse_ci_low']:.6f}, {s['test_rmse_ci_high']:.6f}]  | "
+                f"{s['test_mae_mean']:.6f}  [{s['test_mae_ci_low']:.6f},  {s['test_mae_ci_high']:.6f}]  | "
+                f"{s['val_rmse_mean']:.6f} ± {s['val_rmse_std']:.6f}    | "
+                f"{s['val_mae_mean']:.6f} ± {s['val_mae_std']:.6f}\n"
+            )
+            f.write(line)
+        f.write("\n")
+
+        # NB tests per competitor (RMSE and MAE on outer folds)
+        comps = [e for e in exp_ids if e != ctrl]
+        rows = []
+        pvals_rmse, labels_rmse = [], []
+        pvals_mae, labels_mae = [], []
+
+        ctrl_rmse = np.array(
+            data[ctrl]["rmse_folds"] if data[ctrl]["rmse_folds"] is not None else [],
+            dtype=float,
+        )
+        ctrl_mae = np.array(
+            data[ctrl]["mae_folds"] if data[ctrl]["mae_folds"] is not None else [],
+            dtype=float,
+        )
+
+        if ctrl_rmse.size != args.k or ctrl_mae.size != args.k:
+            f.write(
+                "WARNING: Control model missing complete fold arrays; NB testing cannot proceed.\n"
+            )
+        else:
+            for comp in comps:
+                comp_rmse = data[comp]["rmse_folds"]
+                comp_mae = data[comp]["mae_folds"]
+                if comp_rmse is None or comp_mae is None:
+                    continue
+                comp_rmse = np.array(comp_rmse, dtype=float)
+                comp_mae = np.array(comp_mae, dtype=float)
+                if comp_rmse.size != args.k or comp_mae.size != args.k:
+                    continue
+
+                # diffs = competitor - control (losses); control better ⇒ positive mean
+                d_rmse = comp_rmse - ctrl_rmse
+                d_mae = comp_mae - ctrl_mae
+
+                t_rmse, se_rmse, mean_rmse = nb_corrected_t(d_rmse, k=args.k)
+                t_mae, se_mae, mean_mae = nb_corrected_t(d_mae, k=args.k)
+
+                df = args.k - 1
+                # RIGHT (upper tail): control better ⇢ mean(comp - ctrl) > 0
+                p_rmse = float(tdist.sf(t_rmse, df=df))  # sf = 1 - cdf
+                p_mae = float(tdist.sf(t_mae, df=df))
+
+                pvals_rmse.append(p_rmse)
+                labels_rmse.append(f"{ctrl} vs {comp}")
+                pvals_mae.append(p_mae)
+                labels_mae.append(f"{ctrl} vs {comp}")
+
+                row = {
+                    "comparison": f"{ctrl} vs {comp}",
+                    "mean_diff_RMSE(comp-ctrl)": mean_rmse,
+                    "t_NB_RMSE": t_rmse,
+                    "p_one_sided_RMSE": p_rmse,
+                    "mean_diff_MAE(comp-ctrl)": mean_mae,
+                    "t_NB_MAE": t_mae,
+                    "p_one_sided_MAE": p_mae,
+                }
+
+                if args.print_ci:
+                    tcrit = float(tdist.ppf(1 - args.alpha / 2, df=df))
+                    row["NB_CI_RMSE_low"] = mean_rmse - tcrit * se_rmse
+                    row["NB_CI_RMSE_high"] = mean_rmse + tcrit * se_rmse
+                    row["NB_CI_MAE_low"] = mean_mae - tcrit * se_mae
+                    row["NB_CI_MAE_high"] = mean_mae + tcrit * se_mae
+
+                rows.append(row)
+
+        df_rows = pd.DataFrame(rows)
+        if not df_rows.empty:
+            f.write("--- NB-corrected t (outer folds) per competitor ---\n")
+            f.write(
+                df_rows.to_string(index=False, float_format=lambda x: f"{x:.6f}")
+                + "\n\n"
+            )
+        else:
+            f.write(
+                "No comparable competitors with complete fold arrays. Nothing to test.\n\n"
+            )
+
+        # Holm across competitors per metric family
+        def holm_table(pvals: List[float], labels: List[str], title: str):
+            if not pvals:
+                f.write(f"{title}\n(no p-values)\n\n")
+                return
+            reject, p_adj, _, _ = multipletests(
+                pvals=pvals, alpha=args.alpha, method="holm"
+            )
+            df = pd.DataFrame(
+                {
+                    "comparison": labels,
+                    "p_raw": pvals,
+                    "p_holm": p_adj,
+                    "Significant": reject.astype(bool),
+                }
+            )
+            f.write(title + "\n")
+            f.write(
+                df.sort_values("p_raw").to_string(
+                    index=False, float_format=lambda x: f"{x:.6f}"
+                )
+                + "\n\n"
+            )
+
+        holm_table(
+            pvals_rmse, labels_rmse, "--- Holm-adjusted p-values (RMSE family) ---"
+        )
+        holm_table(
+            pvals_mae, labels_mae, "--- Holm-adjusted p-values (MAE family)  ---"
+        )
+
+        f.write("=" * 110 + "\nNotes:\n")
+        f.write(
+            "• Tests are within-dataset, one-sided for control superiority, on outer-fold differences with Nadeau–Bengio SE correction (df = k-1).\n"
+        )
+        f.write(
+            "• Holm controls family-wise error across competitors per metric family.\n"
+        )
+        f.write(
+            "• Held-out Test metrics above are for context only; no fold-based omnibus tests are used.\n"
+        )
+
+    print(f"Report successfully written to: {report_path}")
+
+
+if __name__ == "__main__":
+    main()
diff --git a/plotting/statstable/bindingdb_nb_compact_mae.tex b/plotting/statstable/bindingdb_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..899eb4a9bfe2c6cd0336cd275f1e2da773d186fb
--- /dev/null
+++ b/plotting/statstable/bindingdb_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{bindingdb}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:bindingdb_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs sage\_smiles & 0.021 & 3.758 & 0.005 & 0.036 & 0.119 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.022 & 3.236 & 0.003 & 0.041 & 0.175 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.015 & 2.085 & -0.005 & 0.035 & 0.386 \\
+polyatomic\_polyatomic vs gcn\_selfies & 0.020 & 1.929 & -0.009 & 0.049 & 0.386 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.023 & 2.334 & -0.004 & 0.050 & 0.386 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.020 & 2.365 & -0.003 & 0.043 & 0.386 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.019 & 2.214 & -0.005 & 0.042 & 0.386 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.018 & 1.546 & -0.015 & 0.051 & 0.425 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.042 & 1.671 & -0.028 & 0.112 & 0.425 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.023 & 0.918 & -0.048 & 0.094 & 0.431 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.019 & 0.743 & -0.053 & 0.092 & 0.431 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.024 & 1.227 & -0.030 & 0.077 & 0.431 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/bindingdb_nb_compact_rmse.tex b/plotting/statstable/bindingdb_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..eca07a845380ce7f51faa9744613763c46f1e95a
--- /dev/null
+++ b/plotting/statstable/bindingdb_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{bindingdb}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:bindingdb_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gat\_ecfp & 0.033 & 1.563 & -0.026 & 0.093 & 0.825 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.009 & 0.737 & -0.025 & 0.043 & 0.825 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.013 & 0.937 & -0.025 & 0.050 & 0.825 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.029 & 1.386 & -0.030 & 0.088 & 0.825 \\
+polyatomic\_polyatomic vs gcn\_selfies & 0.013 & 1.029 & -0.023 & 0.049 & 0.825 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.016 & 1.282 & -0.018 & 0.050 & 0.825 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.041 & 1.853 & -0.021 & 0.103 & 0.825 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.016 & 1.775 & -0.009 & 0.040 & 0.825 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.015 & 1.620 & -0.011 & 0.042 & 0.825 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.027 & 1.377 & -0.027 & 0.081 & 0.825 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.015 & 1.480 & -0.013 & 0.042 & 0.825 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.014 & 1.785 & -0.008 & 0.037 & 0.825 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/boilingpoint_nb_compact_mae.tex b/plotting/statstable/boilingpoint_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..c5b48519a19e1b8f47bb4fa9716978955461825c
--- /dev/null
+++ b/plotting/statstable/boilingpoint_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{boilingpoint}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:boilingpoint_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gcn\_selfies & 13.401 & 9.426 & 9.454 & 17.348 & 0.00424 \\
+polyatomic\_polyatomic vs gcn\_smiles & 13.768 & 6.842 & 8.181 & 19.356 & 0.0131 \\
+polyatomic\_polyatomic vs gin\_ecfp & 11.204 & 6.414 & 6.355 & 16.054 & 0.0131 \\
+polyatomic\_polyatomic vs gin\_selfies & 10.606 & 6.218 & 5.871 & 15.342 & 0.0131 \\
+polyatomic\_polyatomic vs gin\_smiles & 11.342 & 6.554 & 6.537 & 16.147 & 0.0131 \\
+polyatomic\_polyatomic vs sage\_ecfp & 9.821 & 6.713 & 5.759 & 13.883 & 0.0131 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 9.421 & 5.680 & 4.816 & 14.027 & 0.0142 \\
+polyatomic\_polyatomic vs gat\_ecfp & 9.641 & 5.181 & 4.474 & 14.807 & 0.0165 \\
+polyatomic\_polyatomic vs sage\_selfies & 7.055 & 4.786 & 2.962 & 11.147 & 0.0175 \\
+polyatomic\_polyatomic vs gat\_selfies & 8.351 & 3.356 & 1.441 & 15.260 & 0.0426 \\
+polyatomic\_polyatomic vs gat\_smiles & 7.444 & 3.000 & 0.554 & 14.335 & 0.0426 \\
+polyatomic\_polyatomic vs sage\_smiles & 6.398 & 2.356 & -1.141 & 13.937 & 0.0426 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/boilingpoint_nb_compact_rmse.tex b/plotting/statstable/boilingpoint_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..a154fb5d22d5a4734d8d194f7976e5f416654317
--- /dev/null
+++ b/plotting/statstable/boilingpoint_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{boilingpoint}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:boilingpoint_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gcn\_selfies & 12.111 & 7.335 & 7.527 & 16.695 & 0.011 \\
+polyatomic\_polyatomic vs gcn\_smiles & 12.497 & 6.176 & 6.879 & 18.114 & 0.0192 \\
+polyatomic\_polyatomic vs gin\_ecfp & 9.655 & 5.861 & 5.081 & 14.229 & 0.0211 \\
+polyatomic\_polyatomic vs sage\_ecfp & 8.072 & 5.138 & 3.710 & 12.433 & 0.0306 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 7.921 & 4.721 & 3.263 & 12.579 & 0.0366 \\
+polyatomic\_polyatomic vs gat\_ecfp & 7.742 & 4.407 & 2.865 & 12.619 & 0.0407 \\
+polyatomic\_polyatomic vs gin\_selfies & 9.540 & 4.336 & 3.431 & 15.649 & 0.0407 \\
+polyatomic\_polyatomic vs gin\_smiles & 10.193 & 3.937 & 3.004 & 17.381 & 0.0425 \\
+polyatomic\_polyatomic vs gat\_selfies & 6.513 & 3.322 & 1.069 & 11.956 & 0.0587 \\
+polyatomic\_polyatomic vs gat\_smiles & 6.151 & 2.813 & 0.081 & 12.222 & 0.0722 \\
+polyatomic\_polyatomic vs sage\_selfies & 5.256 & 2.449 & -0.703 & 11.215 & 0.0722 \\
+polyatomic\_polyatomic vs sage\_smiles & 5.195 & 1.562 & -4.040 & 14.429 & 0.0967 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/esol_nb_compact_mae.tex b/plotting/statstable/esol_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..9f3abf508eaf334019d70a012d05a403704d9d37
--- /dev/null
+++ b/plotting/statstable/esol_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{esol}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:esol_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gin\_ecfp & 0.370 & 46.410 & 0.348 & 0.392 & 8e-06 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.421 & 17.654 & 0.355 & 0.487 & 0.000333 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.424 & 16.532 & 0.353 & 0.495 & 0.000392 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.414 & 16.233 & 0.343 & 0.484 & 0.000392 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.393 & 7.609 & 0.250 & 0.537 & 0.00569 \\
+polyatomic\_polyatomic vs gcn\_selfies & 0.469 & 7.753 & 0.301 & 0.637 & 0.00569 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.399 & 7.851 & 0.258 & 0.541 & 0.00569 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.310 & 7.347 & 0.193 & 0.427 & 0.00569 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.326 & 6.032 & 0.176 & 0.476 & 0.00762 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.449 & 5.213 & 0.210 & 0.689 & 0.00969 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.431 & 4.552 & 0.168 & 0.694 & 0.00969 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.293 & 5.035 & 0.132 & 0.455 & 0.00969 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/esol_nb_compact_rmse.tex b/plotting/statstable/esol_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..4aaf00b960d9e94fc7e1b8a748e32d90610d93db
--- /dev/null
+++ b/plotting/statstable/esol_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{esol}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:esol_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gin\_ecfp & 0.475 & 19.913 & 0.409 & 0.541 & 0.000225 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.543 & 17.259 & 0.456 & 0.630 & 0.000364 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.545 & 14.954 & 0.444 & 0.646 & 0.000583 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.538 & 13.238 & 0.425 & 0.650 & 0.000847 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.515 & 10.397 & 0.377 & 0.652 & 0.00193 \\
+polyatomic\_polyatomic vs gcn\_selfies & 0.598 & 7.790 & 0.385 & 0.811 & 0.00513 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.490 & 6.728 & 0.288 & 0.692 & 0.00763 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.388 & 5.838 & 0.203 & 0.572 & 0.0107 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.404 & 5.405 & 0.196 & 0.612 & 0.0113 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.559 & 5.047 & 0.252 & 0.867 & 0.0113 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.566 & 4.778 & 0.237 & 0.896 & 0.0113 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.374 & 4.407 & 0.138 & 0.609 & 0.0113 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/freesolv_nb_compact_mae.tex b/plotting/statstable/freesolv_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..02d44a0bd8c5b8b9e74a1b30be573673545feaf6
--- /dev/null
+++ b/plotting/statstable/freesolv_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{freesolv}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:freesolv_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gin\_smiles & 1.671 & 19.269 & 1.430 & 1.912 & 0.000256 \\
+polyatomic\_polyatomic vs gcn\_selfies & 1.690 & 16.561 & 1.406 & 1.973 & 0.000428 \\
+polyatomic\_polyatomic vs gin\_selfies & 1.697 & 15.350 & 1.390 & 2.004 & 0.000525 \\
+polyatomic\_polyatomic vs gcn\_smiles & 1.629 & 11.909 & 1.249 & 2.009 & 0.00128 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.467 & 7.425 & 0.292 & 0.641 & 0.00702 \\
+polyatomic\_polyatomic vs sage\_smiles & 1.173 & 6.812 & 0.695 & 1.651 & 0.0085 \\
+polyatomic\_polyatomic vs gat\_smiles & 1.213 & 6.224 & 0.672 & 1.754 & 0.00931 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.452 & 6.376 & 0.255 & 0.649 & 0.00931 \\
+polyatomic\_polyatomic vs gat\_selfies & 1.202 & 5.427 & 0.587 & 1.817 & 0.0112 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.428 & 4.617 & 0.171 & 0.686 & 0.0149 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.995 & 3.864 & 0.280 & 1.709 & 0.0181 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.323 & 2.856 & 0.009 & 0.637 & 0.0231 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/freesolv_nb_compact_rmse.tex b/plotting/statstable/freesolv_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..034f444498668783527e2c77f5ffd4063fc9895e
--- /dev/null
+++ b/plotting/statstable/freesolv_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{freesolv}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:freesolv_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gin\_selfies & 2.113 & 11.592 & 1.607 & 2.619 & 0.0019 \\
+polyatomic\_polyatomic vs gcn\_selfies & 2.172 & 11.171 & 1.632 & 2.712 & 0.00193 \\
+polyatomic\_polyatomic vs gin\_smiles & 2.141 & 11.296 & 1.615 & 2.667 & 0.00193 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.581 & 10.341 & 0.425 & 0.737 & 0.00222 \\
+polyatomic\_polyatomic vs gcn\_smiles & 2.067 & 9.301 & 1.450 & 2.684 & 0.00297 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.667 & 4.538 & 0.259 & 1.075 & 0.0146 \\
+polyatomic\_polyatomic vs gat\_selfies & 1.474 & 5.882 & 0.778 & 2.169 & 0.0146 \\
+polyatomic\_polyatomic vs gat\_smiles & 1.463 & 5.799 & 0.763 & 2.164 & 0.0146 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.691 & 5.112 & 0.316 & 1.067 & 0.0146 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.424 & 5.376 & 0.205 & 0.643 & 0.0146 \\
+polyatomic\_polyatomic vs sage\_selfies & 1.185 & 4.426 & 0.442 & 1.928 & 0.0146 \\
+polyatomic\_polyatomic vs sage\_smiles & 1.390 & 5.690 & 0.712 & 2.068 & 0.0146 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/ic50_nb_compact_mae.tex b/plotting/statstable/ic50_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..9ab6eb324bfcb1e0d7ba7c50f9992c1ec352b3d9
--- /dev/null
+++ b/plotting/statstable/ic50_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{ic50}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:ic50_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gat\_ecfp & -0.000 & -0.023 & -0.037 & 0.036 & 1 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.013 & 1.179 & -0.017 & 0.043 & 1 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.012 & 1.159 & -0.017 & 0.041 & 1 \\
+polyatomic\_polyatomic vs gcn\_ecfp & -0.000 & -0.008 & -0.023 & 0.023 & 1 \\
+polyatomic\_polyatomic vs gcn\_selfies & 0.011 & 0.840 & -0.024 & 0.046 & 1 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.011 & 1.028 & -0.019 & 0.041 & 1 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.009 & 0.825 & -0.021 & 0.038 & 1 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.014 & 1.507 & -0.012 & 0.039 & 1 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.013 & 1.296 & -0.014 & 0.040 & 1 \\
+polyatomic\_polyatomic vs sage\_ecfp & -0.004 & -0.463 & -0.030 & 0.021 & 1 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.014 & 1.206 & -0.018 & 0.045 & 1 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.012 & 1.050 & -0.020 & 0.043 & 1 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/ic50_nb_compact_rmse.tex b/plotting/statstable/ic50_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..1d07269e34567894e23c3dc350f2cd858146e88a
--- /dev/null
+++ b/plotting/statstable/ic50_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{ic50}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:ic50_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gin\_ecfp & 0.026 & 5.608 & 0.013 & 0.039 & 0.0298 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.012 & 1.099 & -0.018 & 0.042 & 1 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.025 & 1.203 & -0.032 & 0.081 & 1 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.025 & 1.238 & -0.031 & 0.082 & 1 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.007 & 0.693 & -0.022 & 0.037 & 1 \\
+polyatomic\_polyatomic vs gcn\_selfies & 0.026 & 1.277 & -0.031 & 0.083 & 1 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.026 & 1.282 & -0.030 & 0.082 & 1 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.027 & 1.374 & -0.027 & 0.081 & 1 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.027 & 1.338 & -0.029 & 0.082 & 1 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.007 & 0.789 & -0.019 & 0.034 & 1 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.026 & 1.239 & -0.032 & 0.085 & 1 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.026 & 1.244 & -0.031 & 0.082 & 1 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/lipophil_nb_compact_mae.tex b/plotting/statstable/lipophil_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..354bf4a1ef9894f4260b5f5e780b6684d7d1c6b3
--- /dev/null
+++ b/plotting/statstable/lipophil_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{lipophil}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:lipophil_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gcn\_selfies & 0.332 & 35.043 & 0.305 & 0.358 & 2.4e-05 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.338 & 32.601 & 0.309 & 0.366 & 2.9e-05 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.219 & 15.687 & 0.180 & 0.257 & 0.000482 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.331 & 15.062 & 0.270 & 0.392 & 0.00051 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.301 & 14.563 & 0.244 & 0.359 & 0.000517 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.232 & 13.138 & 0.183 & 0.281 & 0.000678 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.293 & 11.414 & 0.222 & 0.365 & 0.00101 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.132 & 10.909 & 0.098 & 0.165 & 0.00101 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.132 & 10.861 & 0.098 & 0.166 & 0.00101 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.134 & 9.321 & 0.094 & 0.174 & 0.00111 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.317 & 7.518 & 0.200 & 0.434 & 0.00168 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.089 & 3.640 & 0.021 & 0.157 & 0.011 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/lipophil_nb_compact_rmse.tex b/plotting/statstable/lipophil_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..1e070ed26b0b1713fd1440d27f02cbd021a9bb6f
--- /dev/null
+++ b/plotting/statstable/lipophil_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{lipophil}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:lipophil_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gcn\_selfies & 0.353 & 20.048 & 0.304 & 0.402 & 0.000219 \\
+polyatomic\_polyatomic vs gcn\_smiles & 0.358 & 17.665 & 0.302 & 0.415 & 0.000332 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.355 & 13.628 & 0.283 & 0.427 & 0.000839 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.320 & 11.120 & 0.240 & 0.400 & 0.00167 \\
+polyatomic\_polyatomic vs gat\_ecfp & 0.158 & 8.365 & 0.106 & 0.210 & 0.00259 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.314 & 8.565 & 0.212 & 0.416 & 0.00259 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 0.149 & 8.517 & 0.100 & 0.197 & 0.00259 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.345 & 6.855 & 0.205 & 0.485 & 0.00259 \\
+polyatomic\_polyatomic vs sage\_ecfp & 0.148 & 9.091 & 0.103 & 0.193 & 0.00259 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.230 & 9.643 & 0.164 & 0.296 & 0.00259 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.238 & 9.620 & 0.170 & 0.307 & 0.00259 \\
+polyatomic\_polyatomic vs gin\_ecfp & 0.112 & 4.077 & 0.036 & 0.189 & 0.00757 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/qm9_nb_compact_mae.tex b/plotting/statstable/qm9_nb_compact_mae.tex
new file mode 100644
index 0000000000000000000000000000000000000000..6523543a61748c523d9cbcf69a29ee3ae5293fea
--- /dev/null
+++ b/plotting/statstable/qm9_nb_compact_mae.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{MAE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{qm9}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:qm9_nb_compact_mae}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)MAE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gcn\_selfies & 1.212 & 48.842 & 1.143 & 1.281 & 6e-06 \\
+polyatomic\_polyatomic vs gcn\_smiles & 1.267 & 25.966 & 1.132 & 1.403 & 7.2e-05 \\
+polyatomic\_polyatomic vs gin\_ecfp & 1.254 & 22.974 & 1.103 & 1.406 & 0.000106 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.829 & 22.089 & 0.725 & 0.934 & 0.000112 \\
+polyatomic\_polyatomic vs gat\_ecfp & 1.167 & 20.716 & 1.011 & 1.324 & 0.000125 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.831 & 20.866 & 0.720 & 0.941 & 0.000125 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.834 & 19.948 & 0.718 & 0.950 & 0.000125 \\
+polyatomic\_polyatomic vs sage\_ecfp & 1.177 & 17.804 & 0.993 & 1.361 & 0.000146 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 1.153 & 15.862 & 0.951 & 1.354 & 0.000185 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.835 & 13.358 & 0.661 & 1.008 & 0.000272 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.548 & 9.634 & 0.390 & 0.706 & 0.000649 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.551 & 7.743 & 0.353 & 0.748 & 0.000749 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/plotting/statstable/qm9_nb_compact_rmse.tex b/plotting/statstable/qm9_nb_compact_rmse.tex
new file mode 100644
index 0000000000000000000000000000000000000000..621db74a1a0f61a3f67a88ed4c643b115d0be6e9
--- /dev/null
+++ b/plotting/statstable/qm9_nb_compact_rmse.tex
@@ -0,0 +1,31 @@
+
+% Auto-generated compact NB tables
+% Requires in preamble: \usepackage{booktabs,tabularx,siunitx}
+% \sisetup{round-mode=places,round-precision=3,scientific-notation=true}
+
+\begin{table}[t]
+\centering
+\small
+\setlength{\tabcolsep}{4pt}
+\caption{RMSE: NB-corrected one-sided tests (outer folds, $K=5$) on dataset \texttt{qm9}; control \texttt{polyatomic\_polyatomic}.
+Positive $\Delta$ (competitor $-$ control) favors control. Holm controls FWER.}
+\label{tab:qm9_nb_compact_rmse}
+\begin{tabularx}{\linewidth}{@{}l S S S S S@{}}
+\toprule
+Comparison & {\(\Delta\)RMSE} & {$t_{\text{NB}}$} & {CI\(_{\text{low}}\)} & {CI\(_{\text{high}}\)} & {p\(_{\text{Holm}}\)}\\
+\midrule
+polyatomic\_polyatomic vs gcn\_smiles & 1.424 & 30.029 & 1.292 & 1.556 & 4.4e-05 \\
+polyatomic\_polyatomic vs gcn\_selfies & 1.359 & 19.070 & 1.161 & 1.556 & 0.000245 \\
+polyatomic\_polyatomic vs gin\_ecfp & 1.584 & 16.790 & 1.322 & 1.846 & 0.000369 \\
+polyatomic\_polyatomic vs gat\_ecfp & 1.491 & 16.167 & 1.235 & 1.747 & 0.000385 \\
+polyatomic\_polyatomic vs sage\_ecfp & 1.516 & 14.189 & 1.220 & 1.813 & 0.000573 \\
+polyatomic\_polyatomic vs gcn\_ecfp & 1.484 & 12.955 & 1.166 & 1.802 & 0.000717 \\
+polyatomic\_polyatomic vs gat\_smiles & 0.897 & 12.286 & 0.694 & 1.100 & 0.000756 \\
+polyatomic\_polyatomic vs gin\_selfies & 0.884 & 11.020 & 0.661 & 1.107 & 0.000964 \\
+polyatomic\_polyatomic vs gin\_smiles & 0.877 & 10.341 & 0.641 & 1.112 & 0.000987 \\
+polyatomic\_polyatomic vs gat\_selfies & 0.899 & 8.979 & 0.621 & 1.177 & 0.00128 \\
+polyatomic\_polyatomic vs sage\_selfies & 0.562 & 6.329 & 0.315 & 0.808 & 0.00319 \\
+polyatomic\_polyatomic vs sage\_smiles & 0.553 & 6.171 & 0.304 & 0.802 & 0.00319 \\
+\bottomrule
+\end{tabularx}
+\end{table}
diff --git a/requirements.txt b/requirements.txt
new file mode 100644
index 0000000000000000000000000000000000000000..df87d6f5577d98ce710443397952e8055c5672fb
--- /dev/null
+++ b/requirements.txt
@@ -0,0 +1,222 @@
+aiohappyeyeballs==2.6.1
+aiohttp==3.12.14
+aiosignal==1.4.0
+alembic==1.16.4
+annotated-types==0.7.0
+anyio==4.9.0
+appdirs==1.4.4
+appnope==0.1.4
+argon2-cffi==25.1.0
+argon2-cffi-bindings==21.2.0
+arrow==1.3.0
+ase==3.25.0
+asttokens==3.0.0
+async-lru==2.0.5
+attrs==25.3.0
+babel==2.17.0
+beautifulsoup4==4.13.4
+bibtexparser==1.4.3
+biopandas==0.5.1
+biopython==1.85
+bioservices==1.12.1
+bleach==6.2.0
+botorch==0.14.0
+cattrs==25.1.1
+certifi==2025.7.14
+cffi==1.17.1
+charset-normalizer==3.4.2
+click==8.2.1
+colorama==0.4.6
+colorlog==6.9.0
+comm==0.2.2
+contourpy==1.3.2
+cpdb-protein==0.2.0
+cycler==0.12.1
+Cython==3.1.2
+debugpy==1.8.15
+decorator==5.2.1
+deepdiff==8.5.0
+defusedxml==0.7.1
+dftd3==1.2.1
+dill==0.4.0
+easydev==0.13.3
+executing==2.2.0
+fastjsonschema==2.21.1
+filelock==3.18.0
+fonttools==4.59.0
+fqdn==1.5.1
+frozenlist==1.7.0
+fsspec==2025.7.0
+future==1.0.0
+gauche==0.1.6
+geometric==1.1
+gevent==25.5.1
+git-lfs==1.6
+gitdb==4.0.12
+GitPython==3.1.45
+gpytorch==1.14
+GraKeL==0.1.10
+graphein==1.7.7
+greenlet==3.2.3
+grequests==0.7.0
+gudhi==3.11.0
+h11==0.16.0
+h5py==3.14.0
+httpcore==1.0.9
+httpx==0.28.1
+idna==3.10
+ipykernel==6.30.0
+ipython==9.4.0
+ipython_pygments_lexers==1.1.1
+isoduration==20.11.0
+jax==0.7.0
+jaxlib==0.7.0
+jaxtyping==0.3.2
+jedi==0.19.2
+Jinja2==3.1.6
+joblib==1.5.1
+json5==0.12.0
+jsonpointer==3.0.0
+jsonschema==4.25.0
+jsonschema-specifications==2025.4.1
+jupyter-events==0.12.0
+jupyter-lsp==2.2.6
+jupyter_client==8.6.3
+jupyter_core==5.8.1
+jupyter_server==2.16.0
+jupyter_server_terminals==0.5.3
+jupyterlab==4.4.5
+jupyterlab_pygments==0.3.0
+jupyterlab_server==2.27.3
+kiwisolver==1.4.8
+lark==1.2.2
+line_profiler==4.2.0
+linear-operator==0.6
+loguru==0.7.3
+looseversion==1.1.2
+lxml==5.4.0
+Mako==1.3.10
+markdown-it-py==3.0.0
+MarkupSafe==3.0.2
+matplotlib==3.10.3
+matplotlib-inline==0.1.7
+mdurl==0.1.2
+mistune==3.1.3
+ml_dtypes==0.5.1
+mmtf-python==1.1.3
+monty==2025.3.3
+mpmath==1.3.0
+msgpack==1.1.1
+multidict==6.6.3
+multipledispatch==1.0.0
+mypy_extensions==1.1.0
+narwhals==1.48.0
+nbclient==0.10.2
+nbconvert==7.16.6
+nbformat==5.10.4
+nest-asyncio==1.6.0
+networkx==3.5
+notebook_shim==0.2.4
+numpy==1.26.4
+opt_einsum==3.4.0
+optuna==4.4.0
+orderly-set==5.5.0
+orjson==3.11.0
+overrides==7.7.0
+packaging==25.0
+palettable==3.3.3
+pandas==2.3.1
+pandocfilters==1.5.1
+parso==0.8.4
+patsy==1.0.1
+periodictable==2.0.2
+pexpect==4.9.0
+pillow==11.3.0
+platformdirs==4.3.8
+plotly==6.2.0
+polyatomic_complexes==1.0.8
+prometheus_client==0.22.1
+prompt_toolkit==3.0.51
+propcache==0.3.2
+protobuf==6.31.1
+psutil==7.0.0
+ptyprocess==0.7.0
+pure_eval==0.2.3
+pyarrow==21.0.0
+pycparser==2.22
+pydantic==2.11.7
+pydantic_core==2.33.2
+Pygments==2.19.2
+pymatgen==2025.6.14
+pyparsing==3.2.3
+pyre-extensions==0.0.32
+pyro-api==0.1.2
+pyro-ppl==1.9.1
+pyscf==2.10.0
+python-dateutil==2.9.0.post0
+python-json-logger==3.3.0
+pytz==2025.2
+PyYAML==6.0.2
+pyzmq==27.0.0
+rdkit==2025.3.3
+referencing==0.36.2
+requests==2.32.4
+requests-cache==1.2.1
+rfc3339-validator==0.1.4
+rfc3986-validator==0.1.1
+rfc3987-syntax==1.1.0
+rich==14.0.0
+rich-click==1.8.9
+rpds-py==0.26.0
+ruamel.yaml==0.18.14
+ruamel.yaml.clib==0.2.12
+scikit-learn==1.7.1
+scipy==1.16.0
+seaborn==0.13.2
+selfies==2.2.0
+Send2Trash==1.8.3
+sentry-sdk==2.33.2
+setuptools==80.9.0
+six==1.17.0
+smmap==5.0.2
+sniffio==1.3.1
+soupsieve==2.7
+spglib==2.6.0
+SQLAlchemy==2.0.42
+stack-data==0.6.3
+statsmodels==0.14.5
+suds-community==1.2.0
+sympy==1.14.0
+tabulate==0.9.0
+terminado==0.18.1
+threadpoolctl==3.6.0
+tinycss2==1.4.0
+TopoNetX==0.2.0
+torch==2.7.1
+torch-geometric==2.6.1
+tornado==6.5.1
+tqdm==4.67.1
+traitlets==5.14.3
+trimesh==4.7.1
+types-python-dateutil==2.9.0.20250708
+typing-inspect==0.9.0
+typing-inspection==0.4.1
+typing_extensions==4.14.1
+tzdata==2025.2
+uncertainties==3.2.3
+uri-template==1.3.0
+url-normalize==2.2.1
+urllib3==2.5.0
+wadler_lindig==0.1.7
+wandb==0.21.0
+wcwidth==0.2.13
+webcolors==24.11.1
+webencodings==0.5.1
+websocket-client==1.8.0
+wget==3.2
+wrapt==1.17.2
+xarray==2025.7.1
+xmltodict==0.14.2
+yarl==1.20.1
+zope.event==5.1.1
+zope.interface==7.2
diff --git a/run_all.sh b/run_all.sh
new file mode 100644
index 0000000000000000000000000000000000000000..e1d06838efa2677411563e4323c7e703c14b6eaa
--- /dev/null
+++ b/run_all.sh
@@ -0,0 +1,38 @@
+#!/bin/bash
+
+# --- 1. Define your parameters here ---
+# Special case for your model
+PACTNET_MODEL="polyatomic"
+PACTNET_REP="polyatomic"
+
+# Baseline models and representations
+BASELINE_MODELS=("gcn" "gin" "gat" "sage")
+BASELINE_REPS=("smiles" "selfies" "ecfp")
+
+# Datasets for all experiments
+DATASETS=("esol" "freesolv" "lipophil" "boilingpoint" "qm9" "ic50" "bindingdb")
+
+# --- 2. Generate all valid commands ---
+#    We use a subshell `( ... )` to group the output of two separate loops.
+#    This combined output is then piped to GNU Parallel.
+
+(
+  # Loop 1: Generate commands for your PACTNet model
+  echo "--- Generating PACTNet Jobs ---" >&2
+  for dataset in "${DATASETS[@]}"; do
+    echo "python3 main.py --model $PACTNET_MODEL --rep $PACTNET_REP --dataset $dataset"
+  done
+
+  # Loop 2: Generate commands for all baseline combinations
+  echo "--- Generating Baseline GNN Jobs ---" >&2
+  for model in "${BASELINE_MODELS[@]}"; do
+    for rep in "${BASELINE_REPS[@]}"; do
+      for dataset in "${DATASETS[@]}"; do
+        echo "python3 main.py --model $model --rep $rep --dataset $dataset"
+      done
+    done
+  done
+) | \
+caffeinate -s parallel -j 10 --bar --eta
+
+echo "All jobs complete."
\ No newline at end of file
diff --git a/runners.py b/runners.py
new file mode 100644
index 0000000000000000000000000000000000000000..cc62ba93d8e648ca598fbc7b4b48bd61ee0f3acc
--- /dev/null
+++ b/runners.py
@@ -0,0 +1,65 @@
+import numpy as np
+import pandas as pd
+from pathlib import Path
+
+# Import your project's modules
+from data.data_handling import prepare_and_load_data, GP_FEATURIZERS
+from training.training_pipeline import k_fold_tuned_eval
+from models.gp import TanimotoGP as GPModel
+from data.loaders import load_dataset
+
+from training.train_eval import (
+    k_fold_eval as gp_k_fold_eval,
+    train_gp_model,
+    eval_gp_model,
+)
+
+
+def run_gnn_experiment(args):
+    """
+    Orchestrates a full, tuned GNN experiment using the EFFICIENT pipeline.
+    """
+    print(
+        f"--- Starting GNN Experiment: {args.model} | {args.rep} | {args.dataset} ---"
+    )
+
+    # 1. Prepare data ONCE. This function handles caching.
+    train_graphs, test_graphs = prepare_and_load_data(args)
+
+    # 2. Run the rigorous evaluation pipeline with the pre-featurized data.
+    k_fold_tuned_eval(args, train_graphs, test_graphs)
+
+    print(f"---GNN Experiment Finished. Results saved---")
+
+
+def run_gp_experiment(args):
+    """Orchestrates a GP experiment, preserving the original logic."""
+    print(f"--- Starting GP Experiment: {args.rep} | {args.dataset} ---")
+
+    X_train, X_test, y_train, y_test = load_dataset(args.dataset)
+    gp_feat = GP_FEATURIZERS[args.rep]
+
+    X_train_feat = np.stack([gp_feat(x) for x in X_train]).astype(np.float32)
+    X_test_feat = np.stack([gp_feat(x) for x in X_test]).astype(np.float32)
+
+    def train_fn(X_tr, y_tr, log_file):
+        model = GPModel()
+        return train_gp_model(model, X_tr, y_tr, log_file)
+
+    def eval_fn(model, X_te, y_te, log_file, scaler, return_preds=False):
+        return eval_gp_model(
+            model, X_te, y_te, log_file, scaler, return_preds=return_preds
+        )
+
+    _, test_metrics = gp_k_fold_eval(
+        train_fn=train_fn,
+        eval_fn=eval_fn,
+        X_train=X_train_feat,
+        y_train=y_train,
+        model_name="gp",
+        rep_name=args.rep,
+        dataset_name=args.dataset,
+        X_test=X_test_feat,
+        y_test=y_test,
+    )
+    print(f"--- GP Experiment Finished. Final Test Metrics: {test_metrics} ---")
diff --git a/training/train_eval.py b/training/train_eval.py
new file mode 100644
index 0000000000000000000000000000000000000000..b2b0eb4c1d57ecc992a56649cf46be89e37cd98c
--- /dev/null
+++ b/training/train_eval.py
@@ -0,0 +1,277 @@
+import torch
+from sklearn.metrics import mean_squared_error, mean_absolute_error, r2_score
+from sklearn.model_selection import KFold
+from sklearn.preprocessing import StandardScaler
+from tqdm import tqdm
+import numpy as np
+import os
+from datetime import datetime
+from pathlib import Path
+
+# polyatomic
+from torch.amp.autocast_mode import autocast
+
+ROOT = Path(__file__).parent.parent.resolve().__str__()
+LOG_ROOT = Path(ROOT + "/" + "logs_hyperparameter")
+if not os.path.exists(LOG_ROOT):
+    os.makedirs(LOG_ROOT, exist_ok=False)
+
+
+def setup_log_file(model_name, rep_name, dataset_name):
+    from pathlib import Path
+    from datetime import datetime
+
+    timestamp = datetime.now().strftime("%Y%m%d_%H%M%S")
+    fname = f"{model_name}_{rep_name}_{dataset_name}_{timestamp}.txt"
+    parent = Path(__file__).parent.parent.resolve().__str__()
+    log_dir = Path(parent + "/" + "logs_hyperparameter")
+    if not os.path.exists(log_dir):
+        os.makedirs(LOG_ROOT, exist_ok=False)
+
+    log_path = log_dir / fname
+    print(f"[Logging] Writing to: {log_path}")
+    return open(log_path, "w")
+
+
+def write_log(log_file, text):
+    print(text)
+    log_file.write(text + "\n")
+    log_file.flush()
+
+
+def train_gnn_model(model, loader, optimizer, log_file, loss_fn=torch.nn.MSELoss()):
+    total_loss = 0
+    for _ in range(20):
+        model.train()
+        total_loss = 0
+        for batch in loader:
+            batch = batch.to(next(model.parameters()).device)
+            optimizer.zero_grad()
+            out = model(batch).squeeze()
+            loss = loss_fn(out, batch.y)
+            loss.backward()
+            optimizer.step()
+            total_loss += loss.item()
+    avg_loss = total_loss / len(loader)
+    write_log(log_file, f"GNN Train Loss: {avg_loss:.4f}")
+    return avg_loss
+
+
+def eval_gnn_model(model, loader, log_file, scaler, return_preds=False):
+    model.eval()
+    y_true, y_pred = [], []
+    with torch.no_grad():
+        for batch in tqdm(loader, desc="Evaluating GNN"):
+            batch = batch.to(next(model.parameters()).device)
+            out = model(batch).view(-1)
+            y_true.append(batch.y.cpu())
+            y_pred.append(out.cpu())
+    y_true = scaler.inverse_transform(torch.cat(y_true).numpy().reshape(-1, 1)).ravel()
+    y_pred = scaler.inverse_transform(torch.cat(y_pred).numpy().reshape(-1, 1)).ravel()
+    metrics = report_metrics(y_true, y_pred, log_file)
+    if return_preds:
+        return metrics, y_true, y_pred
+    return metrics
+
+
+def train_gp_model(gp_model, X_train, y_train, log_file):
+    write_log(log_file, "Training GP model...")
+    gp_model.fit(X_train, y_train)
+    return gp_model
+
+
+def eval_gp_model(gp_model, X_test, y_test, log_file, scaler, return_preds=False):
+    write_log(log_file, "Evaluating GP model...")
+    y_pred, _ = gp_model.predict(X_test)
+    y_test = scaler.inverse_transform(y_test.reshape(-1, 1)).ravel()
+    y_pred = scaler.inverse_transform(y_pred.reshape(-1, 1)).ravel()
+    metrics = report_metrics(y_test, y_pred, log_file)
+    if return_preds:
+        return metrics, y_test, y_pred
+    return metrics
+
+
+def report_metrics(y_true, y_pred, log_file):
+    rmse = np.sqrt(mean_squared_error(y_true, y_pred))
+    mae = mean_absolute_error(y_true, y_pred)
+    r2 = r2_score(y_true, y_pred)
+    write_log(log_file, f"RMSE: {rmse:.4f}, MAE: {mae:.4f}, R2: {r2:.4f}")
+    return {"rmse": rmse, "mae": mae, "r2": r2}
+
+
+def bootstrap_ci(arr, n_boot=1000, ci=95):
+    boot_means = [
+        np.mean(np.random.choice(arr, size=len(arr), replace=True))
+        for _ in range(n_boot)
+    ]
+    lower = np.percentile(boot_means, (100 - ci) / 2)
+    upper = np.percentile(boot_means, 100 - (100 - ci) / 2)
+    return np.mean(boot_means), (lower, upper)
+
+
+def bootstrap_metric_ci(metric_fn, y_true, y_pred, n_boot=1000, ci=95, rng=None):
+    rng = np.random.default_rng(rng)
+    y_true = np.asarray(y_true)
+    y_pred = np.asarray(y_pred)
+    n = len(y_true)
+    boot_vals = []
+    for _ in range(n_boot):
+        idx = rng.choice(n, n, replace=True)
+        boot_vals.append(metric_fn(y_true[idx], y_pred[idx]))
+    mean_val = np.mean(boot_vals)
+    lo, hi = np.percentile(boot_vals, [(100 - ci) / 2, 100 - (100 - ci) / 2])
+    return mean_val, (lo, hi)
+
+
+def train_polyatomic(
+    model, loader, optimizer, loss_fn, scaler_grad, device, scheduler, accum_steps=1
+):
+    """
+    custom training loop for polyatomic GNNs
+    uses mixed precision training with autocast
+    accum_steps allows gradient accumulation for larger effective batch size
+    this was designed for GPU training, but here is in CPU mode
+    """
+    use_amp = torch.cuda.is_available()
+    for _ in range(20):
+        model.train()
+        total_loss = 0.0
+        optimizer.zero_grad()
+
+        for i, batch in enumerate(loader):
+            batch = batch.to(device)
+            batch.x = batch.x.float()
+            batch.edge_attr = batch.edge_attr.float()
+            batch.graph_feats = batch.graph_feats.float()
+            batch.y = batch.y.float()
+
+            if use_amp:
+                with autocast(device_type="cuda", dtype=torch.float16):
+                    output = model(batch)
+                    loss = loss_fn(output, batch.y.view(-1)) / accum_steps
+            else:
+                output = model(batch)
+                loss = loss_fn(output, batch.y.view(-1)) / accum_steps
+
+            if use_amp:
+                scaler_grad.scale(loss).backward()
+            else:
+                loss.backward()
+
+            torch.nn.utils.clip_grad_norm_(model.parameters(), max_norm=1.0)
+
+            if (i + 1) % accum_steps == 0 or (i + 1 == len(loader)):
+                if use_amp:
+                    scaler_grad.step(optimizer)
+                    scaler_grad.update()
+                else:
+                    optimizer.step()
+
+                optimizer.zero_grad()
+
+            total_loss += loss.item() * batch.num_graphs * accum_steps
+
+        avg_loss = total_loss / len(loader.dataset)
+        if scheduler is not None:
+            scheduler.step(avg_loss)
+
+    return model
+
+
+def evaluate_polyatomic(model, loader, device, log_file, scaler, return_preds=False):
+    """
+    uses autocast for mixed precision evaluation
+    this was designed for GPU training, but here is in CPU mode
+    """
+    model.eval()
+    preds, trues = [], []
+    with torch.no_grad(), autocast(
+        device_type="cpu", dtype=torch.float16
+    ):  # change to 'cuda' if using GPU
+        for batch in loader:
+            batch = batch.to(device)
+            out = model(batch)
+            preds.append(out.view(-1))
+            trues.append(batch.y.view(-1))
+    y_pred = torch.cat(preds)
+    y_test = torch.cat(trues)
+    y_pred = scaler.inverse_transform(y_pred.numpy().reshape(-1, 1)).ravel()
+    y_test = scaler.inverse_transform(y_test.numpy().reshape(-1, 1)).ravel()
+    metrics = report_metrics(y_test, y_pred, log_file)
+    if return_preds:
+        return metrics, y_test, y_pred
+    return metrics
+
+
+def k_fold_eval(
+    train_fn,
+    eval_fn,
+    X_train,
+    y_train,
+    model_name,
+    rep_name,
+    dataset_name,
+    X_test,
+    y_test,
+    k=5,
+    seed=42,
+    log_file=None,
+):
+    log_file = setup_log_file(model_name, rep_name, dataset_name)
+    write_log(log_file, f"Experiment: {model_name}+{rep_name} on {dataset_name}")
+
+    kf = KFold(n_splits=k, shuffle=True, random_state=seed)
+    fold_metrics, fold_models = [], []
+
+    for fold, (tr_idx, val_idx) in enumerate(kf.split(X_train)):
+        write_log(log_file, f"\nFOLD {fold+1}/{k}")
+        X_tr, X_val = X_train[tr_idx], X_train[val_idx]
+        y_tr, y_val = y_train[tr_idx], y_train[val_idx]
+
+        scaler = StandardScaler()
+        y_tr_s = scaler.fit_transform(y_tr.reshape(-1, 1)).ravel()
+        y_val_s = scaler.transform(y_val.reshape(-1, 1)).ravel()
+
+        model = train_fn(X_tr, y_tr_s, log_file)
+        m = eval_fn(model, X_val, y_val_s, log_file, scaler)
+        fold_metrics.append(m)
+        fold_models.append((model, m["rmse"]))
+
+    write_log(log_file, "\n====== K-FOLD SUMMARY ======")
+    for key in fold_metrics[0]:
+        vals = [m[key] for m in fold_metrics]
+        mean, (lo, hi) = bootstrap_ci(vals)
+        write_log(log_file, f"{key.upper()}: {mean:.4f}  [{lo:.4f}, {hi:.4f}]")
+
+    best_idx = np.argmin([rm for (_, rm) in fold_models])
+    best_model = fold_models[best_idx][0]
+    write_log(log_file, f"\n★ Using fold {best_idx+1} model for test inference")
+
+    test_scaler = StandardScaler().fit(y_train.reshape(-1, 1))
+    y_test_s = test_scaler.transform(y_test.reshape(-1, 1)).ravel()
+    test_metrics, y_true_test, y_pred_test = eval_fn(
+        best_model, X_test, y_test_s, log_file, test_scaler, return_preds=True
+    )
+
+    write_log(log_file, f"\n====== HELD-OUT TEST METRICS ======\n{test_metrics}")
+    rmse_mean, (rmse_lo, rmse_hi) = bootstrap_metric_ci(
+        lambda a, b: np.sqrt(mean_squared_error(a, b)), y_true_test, y_pred_test
+    )
+    mae_mean, (mae_lo, mae_hi) = bootstrap_metric_ci(
+        mean_absolute_error, y_true_test, y_pred_test
+    )
+    r2_mean, (r2_lo, r2_hi) = bootstrap_metric_ci(r2_score, y_true_test, y_pred_test)
+    write_log(
+        log_file,
+        f"Test RMSE: {rmse_mean:.4f}  (95 % CI: {rmse_lo:.4f}–{rmse_hi:.4f})\n",
+    )
+    write_log(
+        log_file,
+        f"Test MAE : {mae_mean :.4f}  (95 % CI: {mae_lo :.4f}–{mae_hi :.4f})\n",
+    )
+    write_log(
+        log_file,
+        f"Test R²  : {r2_mean  :.4f}  (95 % CI: {r2_lo  :.4f}–{r2_hi  :.4f})\n",
+    )
+    log_file.close()
+    return fold_metrics, test_metrics
diff --git a/training/training_pipeline.py b/training/training_pipeline.py
new file mode 100644
index 0000000000000000000000000000000000000000..fccf7ad661948a35a990ea69dd2f2ab8a3d82a61
--- /dev/null
+++ b/training/training_pipeline.py
@@ -0,0 +1,396 @@
+import torch
+import torch.nn as nn
+from sklearn.model_selection import KFold, train_test_split
+from sklearn.preprocessing import StandardScaler
+import numpy as np
+import os
+import tempfile
+from pathlib import Path
+from datetime import datetime
+import optuna
+import pandas as pd
+from torch_geometric.loader import DataLoader
+import copy
+
+from data.data_handling import get_model_instance
+
+ROOT = Path(__file__).parent.parent.resolve().__str__()
+LOG_ROOT = Path(ROOT + "/" + "logs_hyperparameter")
+if not os.path.exists(LOG_ROOT):
+    os.makedirs(LOG_ROOT, exist_ok=False)
+
+
+def setup_log_file(args):
+    from pathlib import Path
+    from datetime import datetime
+
+    timestamp = datetime.now().strftime("%Y%m%d_%H%M%S")
+    model_name, rep_name, dataset_name = args.model, args.rep, args.dataset
+    fname = f"{model_name}_{rep_name}_{dataset_name}_{timestamp}.txt"
+    parent = Path(__file__).parent.parent.resolve().__str__()
+    log_dir = Path(parent + "/" + "logs_hyperparameter" + "/" + f"{args.dataset}")
+    if not os.path.exists(log_dir):
+        os.makedirs(log_dir, exist_ok=False)
+
+    log_path = log_dir / fname
+    print(f"[Logging] Writing to: {log_path}")
+    return log_path
+
+
+def write_log(log_file_path, text):
+    """Writes a message to both console and the log file."""
+    print(text)
+    with open(log_file_path, "a") as f:
+        f.write(text + "\n")
+
+
+def train_gnn_model(
+    model,
+    train_loader,
+    val_loader,
+    optimizer,
+    device,
+    loss_fn,
+    max_epochs=200,
+    patience=20,
+):
+    """Trains a GNN with early stopping based on a validation set."""
+    best_val_loss = float("inf")
+    epochs_no_improve = 0
+    temp_dir = tempfile.gettempdir()
+    best_model_path = os.path.join(temp_dir, f"best_model_{os.getpid()}.pt")
+
+    for _ in range(max_epochs):
+        model.train()
+        for batch in train_loader:
+            batch = batch.to(device)
+            if batch.num_edges == 0:
+                continue
+            optimizer.zero_grad()
+            out = model(batch).view(-1)
+            loss = loss_fn(out, batch.y.view(-1))
+            loss.backward()
+            optimizer.step()
+
+        model.eval()
+        val_loss = 0
+        with torch.no_grad():
+            for batch in val_loader:
+                batch = batch.to(device)
+                val_loss += loss_fn(model(batch).view(-1), batch.y.view(-1)).item()
+
+        if len(val_loader) > 0:
+            avg_val_loss = val_loss / len(val_loader)
+        else:
+            avg_val_loss = float("inf")
+
+        if avg_val_loss < best_val_loss:
+            best_val_loss = avg_val_loss
+            torch.save(model.state_dict(), best_model_path)
+            epochs_no_improve = 0
+        else:
+            epochs_no_improve += 1
+            if epochs_no_improve >= patience:
+                break
+
+    if os.path.exists(best_model_path):
+        model.load_state_dict(torch.load(best_model_path))
+        os.remove(best_model_path)
+
+    return model
+
+
+def objective(trial, args, train_graphs, val_graphs, device, scaler):
+    """Optuna objective function. Uses a pre-fitted scaler for consistency."""
+
+    train_graphs = copy.deepcopy(train_graphs)
+    val_graphs = copy.deepcopy(val_graphs)
+
+    params = {
+        "lr": trial.suggest_float("lr", 5e-4, 1e-3, log=True),
+        "hidden_dim": trial.suggest_categorical("hidden_dim", [64, 128, 256]),
+        "batch_size": trial.suggest_categorical("batch_size", [32, 64]),
+    }
+
+    # Use the provided scaler, do not re-fit
+    for g in train_graphs:
+        g.y = torch.tensor(scaler.transform(g.y.reshape(1, -1)), dtype=torch.float)
+    for g in val_graphs:
+        g.y = torch.tensor(scaler.transform(g.y.reshape(1, -1)), dtype=torch.float)
+
+    train_loader = DataLoader(
+        train_graphs, batch_size=params["batch_size"], shuffle=True
+    )
+    val_loader = DataLoader(val_graphs, batch_size=params["batch_size"])
+
+    model = get_model_instance(args, params, train_graphs).to(device)
+    optimizer = torch.optim.Adam(model.parameters(), lr=params["lr"])
+    train_gnn_model(
+        model, train_loader, val_loader, optimizer, device, loss_fn=nn.MSELoss()
+    )
+
+    model.eval()
+    val_loss = 0
+    with torch.no_grad():
+        for batch in val_loader:
+            batch = batch.to(device)
+            val_loss += nn.MSELoss()(model(batch).view(-1), batch.y.view(-1)).item()
+
+    return val_loss / len(val_loader) if len(val_loader) > 0 else float("inf")
+
+
+def find_best_hyperparameters(args, train_val_graphs, device, scaler):
+    """
+    Runs an Optuna study.
+    """
+    train_graphs, val_graphs = train_test_split(
+        train_val_graphs, test_size=0.2, random_state=42
+    )
+
+    study = optuna.create_study(
+        direction="minimize", sampler=optuna.samplers.TPESampler(seed=42)
+    )
+
+    study.optimize(
+        lambda trial: objective(trial, args, train_graphs, val_graphs, device, scaler),
+        n_trials=args.n_trials,
+        show_progress_bar=True,
+    )
+    return study.best_params
+
+
+def bootstrap_metric(y_true, y_pred, metric_func, n_bootstraps=1000):
+    """Performs bootstrapping to estimate the confidence interval of a metric."""
+    n_samples = len(y_true)
+    bootstrapped_scores = []
+    for _ in range(n_bootstraps):
+        indices = np.random.choice(n_samples, n_samples, replace=True)
+        score = metric_func(y_true[indices], y_pred[indices])
+        bootstrapped_scores.append(score)
+
+    lower_bound = np.percentile(bootstrapped_scores, 2.5)
+    upper_bound = np.percentile(bootstrapped_scores, 97.5)
+    mean_score = np.mean(bootstrapped_scores)
+
+    return mean_score, lower_bound, upper_bound
+
+
+def rmse_func(y_true, y_pred):
+    return np.sqrt(np.mean((y_true - y_pred) ** 2))
+
+
+def mae_func(y_true, y_pred):
+    return np.mean(np.abs(y_true - y_pred))
+
+
+def k_fold_tuned_eval(args, train_graphs_full, test_graphs):
+    """
+    Orchestrates a rigorous NESTED cross-validation workflow.
+    """
+    log_file_path = setup_log_file(args)
+    device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+
+    outer_kf = KFold(n_splits=5, shuffle=True, random_state=42)
+    val_fold_rmses = []
+    val_fold_maes = []
+
+    train_indices = np.arange(len(train_graphs_full))
+
+    for fold, (train_idx, val_idx) in enumerate(outer_kf.split(train_indices)):
+        write_log(log_file_path, f"\n--- OUTER FOLD {fold + 1}/5 ---")
+
+        train_fold_graphs = [train_graphs_full[i] for i in train_idx]
+        val_fold_graphs = [train_graphs_full[i] for i in val_idx]
+
+        y_train_fold_raw = np.array([g.y.item() for g in train_fold_graphs]).reshape(
+            -1, 1
+        )
+        scaler = StandardScaler().fit(y_train_fold_raw)
+
+        best_params_for_fold = find_best_hyperparameters(
+            args, train_fold_graphs, device, scaler
+        )
+        write_log(
+            log_file_path,
+            f"INFO: Best params for fold {fold + 1}: {best_params_for_fold}",
+        )
+
+        train_fold_graphs_scaled = [g.clone() for g in train_fold_graphs]
+        val_fold_graphs_scaled = [g.clone() for g in val_fold_graphs]
+        for g in train_fold_graphs_scaled:
+            g.y = torch.tensor(scaler.transform(g.y.reshape(1, -1)), dtype=torch.float)
+        for g in val_fold_graphs_scaled:
+            g.y = torch.tensor(scaler.transform(g.y.reshape(1, -1)), dtype=torch.float)
+
+        train_loader = DataLoader(
+            train_fold_graphs_scaled,
+            batch_size=best_params_for_fold["batch_size"],
+            shuffle=True,
+        )
+        val_loader = DataLoader(
+            val_fold_graphs_scaled, batch_size=best_params_for_fold["batch_size"]
+        )
+
+        model = get_model_instance(args, best_params_for_fold, train_fold_graphs).to(
+            device
+        )
+        optimizer = torch.optim.Adam(model.parameters(), lr=best_params_for_fold["lr"])
+        train_gnn_model(
+            model, train_loader, val_loader, optimizer, device, loss_fn=nn.MSELoss()
+        )
+
+        y_true_val, y_pred_val = [], []
+        model.eval()
+        with torch.no_grad():
+            for batch in val_loader:
+                batch = batch.to(device)
+                out = model(batch).view(-1)
+                y_true_val.extend(
+                    scaler.inverse_transform(
+                        batch.y.cpu().numpy().reshape(-1, 1)
+                    ).ravel()
+                )
+                y_pred_val.extend(
+                    scaler.inverse_transform(out.cpu().numpy().reshape(-1, 1)).ravel()
+                )
+
+        fold_rmse = rmse_func(np.array(y_true_val), np.array(y_pred_val))
+        fold_mae = mae_func(np.array(y_true_val), np.array(y_pred_val))
+        val_fold_rmses.append(fold_rmse)
+        val_fold_maes.append(fold_mae)
+        write_log(
+            log_file_path,
+            f"INFO: Fold {fold + 1} Val RMSE: {fold_rmse:.4f}, MAE: {fold_mae:.4f}",
+        )
+
+    mean_val_rmse = np.mean(val_fold_rmses)
+    std_val_rmse = np.std(val_fold_rmses)
+    mean_val_mae = np.mean(val_fold_maes)
+    std_val_mae = np.std(val_fold_maes)
+    write_log(log_file_path, "\n------ Nested Cross-Validation Summary ------")
+    write_log(
+        log_file_path,
+        f"Unbiased Validation RMSE: {mean_val_rmse:.4f} ± {std_val_rmse:.4f}",
+    )
+    write_log(
+        log_file_path,
+        f"Unbiased Validation MAE:  {mean_val_mae:.4f} ± {std_val_mae:.4f}",
+    )
+    write_log(log_file_path, f"VAL FOLD RMSEs: {val_fold_rmses}")
+    write_log(log_file_path, f"VAL FOLD MAEs: {val_fold_maes}")
+
+    write_log(log_file_path, "\n===== STEP 2: Final Model Training & Testing =====")
+    write_log(
+        log_file_path,
+        "INFO: Finding best hyperparameters on the FULL train/val set for final model...",
+    )
+
+    final_y_train_full_raw = np.array([g.y.item() for g in train_graphs_full]).reshape(
+        -1, 1
+    )
+    final_hpo_scaler = StandardScaler().fit(final_y_train_full_raw)
+    final_best_params = find_best_hyperparameters(
+        args, train_graphs_full, device, final_hpo_scaler
+    )
+
+    write_log(
+        log_file_path,
+        f"INFO: Optimal hyperparameters for final model: {final_best_params}",
+    )
+
+    write_log(log_file_path, "INFO: Training final model...")
+    y_train_full_raw = np.array([g.y.item() for g in train_graphs_full]).reshape(-1, 1)
+    final_scaler = StandardScaler().fit(y_train_full_raw)
+
+    final_train_graphs = [g.clone() for g in train_graphs_full]
+    for g in final_train_graphs:
+        g.y = torch.tensor(
+            final_scaler.transform(g.y.reshape(1, -1)), dtype=torch.float
+        )
+
+    train_subset, val_subset = train_test_split(
+        final_train_graphs, test_size=0.1, random_state=42
+    )
+    final_train_loader = DataLoader(
+        train_subset, batch_size=final_best_params["batch_size"], shuffle=True
+    )
+    final_val_loader = DataLoader(
+        val_subset, batch_size=final_best_params["batch_size"]
+    )
+
+    final_model = get_model_instance(args, final_best_params, final_train_graphs).to(
+        device
+    )
+    final_optimizer = torch.optim.Adam(
+        final_model.parameters(), lr=final_best_params["lr"]
+    )
+    train_gnn_model(
+        final_model,
+        final_train_loader,
+        final_val_loader,
+        final_optimizer,
+        device,
+        loss_fn=nn.MSELoss(),
+    )
+
+    write_log(log_file_path, "\n===== STEP 3: Final Held-Out Test Evaluation =====")
+    final_test_graphs = [g.clone() for g in test_graphs]
+    for g in final_test_graphs:
+        g.y = torch.tensor(
+            final_scaler.transform(g.y.reshape(1, -1)), dtype=torch.float
+        )
+    test_loader = DataLoader(
+        final_test_graphs, batch_size=final_best_params["batch_size"]
+    )
+
+    y_true_test, y_pred_test = [], []
+    final_model.eval()
+    with torch.no_grad():
+        for batch in test_loader:
+            batch = batch.to(device)
+            out = final_model(batch).view(-1)
+            y_true_test.extend(
+                final_scaler.inverse_transform(
+                    batch.y.cpu().numpy().reshape(-1, 1)
+                ).ravel()
+            )
+            y_pred_test.extend(
+                final_scaler.inverse_transform(out.cpu().numpy().reshape(-1, 1)).ravel()
+            )
+
+    y_true_test, y_pred_test = np.array(y_true_test), np.array(y_pred_test)
+
+    rmse_mean, rmse_low, rmse_high = bootstrap_metric(
+        y_true_test, y_pred_test, rmse_func
+    )
+    mae_mean, mae_low, mae_high = bootstrap_metric(y_true_test, y_pred_test, mae_func)
+
+    write_log(
+        log_file_path,
+        f"Test RMSE: {rmse_mean:.4f} (95% CI: [{rmse_low:.4f}, {rmse_high:.4f}])",
+    )
+    write_log(
+        log_file_path,
+        f"Test MAE:  {mae_mean:.4f} (95% CI: [{mae_low:.4f}, {mae_high:.4f}])",
+    )
+
+    results_data = {
+        "val_rmse_mean": [mean_val_rmse],
+        "val_rmse_std": [std_val_rmse],
+        "val_mae_mean": [mean_val_mae],
+        "val_mae_std": [std_val_mae],
+        "test_rmse_mean": [rmse_mean],
+        "test_rmse_ci_low": [rmse_low],
+        "test_rmse_ci_high": [rmse_high],
+        "test_mae_mean": [mae_mean],
+        "test_mae_ci_low": [mae_low],
+        "test_mae_ci_high": [mae_high],
+    }
+    parent = Path(__file__).parent.parent.resolve().__str__()
+    log_dir = Path(
+        parent + "/" + "logs_hyperparameter" + "/" + f"{args.dataset}"
+    ).__str__()
+    data_res_path = (
+        log_dir + "/" + f"{args.model}_{args.rep}_{args.dataset}_final_results.csv"
+    )
+    pd.DataFrame(results_data).to_csv(data_res_path, index=False)