Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,800 | 4.969343 | 4.969343 | 0.821047 | 0.821047 | 0.812631 | 307.401 | 286.233 | 307.179696 | 118 | 0 | 0.155927 | -0.353469 | 0.353469 | 0.155927 | 1.086957 | 1.913043 | 2.73913 | 15.28101 | 10.070139 | 2.237741 | -2.3446 | 2.332009 | -2.469906 | 6.071025 | 0.215602 | 2.720448 | 1.838165 | 759.757304 | 15.81119 | 13.581383 | 13.581383 | 11.20351 | 8.058126 | 8.058126 | 6.270907 | 6.270907 | 4.484624 | 4.484624 | 3.096628 | 3.096628 | -2.4 | 296,082.670339 | 14.208733 | 5.664085 | 2.679585 | 136.21593 | 15.116608 | 11.523006 | 5.817863 | 0 | 0 | 0 | 0 | 9.976383 | 0 | 0 | 11.629819 | 38.236877 | 37.939321 | 5.687386 | 0 | 23.028255 | 0 | 14.783798 | 4.992405 | 6.923737 | 38.543486 | 47.655582 | 0 | 0 | 5.316789 | 17.192635 | 0 | 0 | 53.846115 | 0 | 6.923737 | 11.126903 | 41.521084 | 0 | 0 | 0 | 43.76 | 0 | 0 | 0 | 0 | 0 | 54.770732 | 5.563451 | 6.196844 | 12.132734 | 52.271097 | 4.992405 | 0 | 0 | 14.167322 | 3.445265 | 4.374866 | 1.872945 | 10.420403 | 1.801651 | 6.24581 | 2.171739 | 0.333333 | 23 | 1 | 5 | 0 | 2 | 2 | 1 | 1 | 2 | 5 | 1 | 5 | 0 | 0 | 1 | 1 | 4 | 2.77272 | 93.9657 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2=C(C=C1)NC3=C(C=CC=N3)N=C2N4CCN(CC4)C
|
3,801 | 11.502006 | 11.502006 | 0.012906 | -0.515231 | 0.754601 | 225.631 | 217.567 | 225.019271 | 78 | 0 | 0.346194 | -0.467311 | 0.467311 | 0.346194 | 1.4 | 2.133333 | 2.8 | 35.495692 | 10.148536 | 2.117018 | -2.03869 | 2.303147 | -2.020808 | 6.361433 | 0.289385 | 2.229679 | 2.931822 | 576.624589 | 10.999636 | 7.91211 | 8.668039 | 7.130229 | 4.190436 | 4.568401 | 3.000105 | 3.378069 | 2.050012 | 2.407915 | 1.347353 | 1.627874 | -1.68 | 2,789.328546 | 9.859153 | 3.473195 | 1.526308 | 90.201051 | 14.887681 | 5.022633 | 0 | 0 | 0 | 11.571894 | 0 | 4.794537 | 0 | 0 | 17.667307 | 12.132734 | 11.07361 | 12.496022 | 9.154014 | 28.060775 | 0 | 0 | 0 | 0 | 12.843465 | 33.641858 | 0 | 5.946308 | 16.096117 | 5.687386 | 5.946308 | 11.60094 | 7.109798 | 0 | 0 | 0 | 27.410789 | 5.022633 | 10.772448 | 0 | 65.46 | 5.625586 | 4.794537 | 0 | 10.968941 | 16.459835 | 0 | 13.176165 | 12.132734 | 0 | 0 | 26.488621 | 9.694464 | 5.967576 | 11.502006 | 1.186914 | 5.52571 | 0.012906 | 4.839306 | 0 | 0 | 1.38223 | 0.1 | 15 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 5 | 1 | 0 | 0 | 0 | 2 | 2.0372 | 58.4584 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl
|
3,802 | 13.245758 | 13.245758 | 0.046045 | -1.501279 | 0.146937 | 828.006 | 758.454 | 827.466721 | 332 | 0 | 0.309436 | -0.462225 | 0.462225 | 0.309436 | 1.017241 | 1.706897 | 2.293103 | 16.737009 | 9.821456 | 2.526424 | -2.50033 | 2.375626 | -2.655808 | 5.716716 | -0.344004 | 3.094463 | 1.975407 | 1,385.856977 | 43.482034 | 36.05483 | 36.05483 | 27.178886 | 20.410758 | 20.410758 | 16.963858 | 16.963858 | 10.917076 | 10.917076 | 8.078441 | 8.078441 | -2.8 | 846,276,968,733.4521 | 49.561631 | 22.702773 | 14.154405 | 343.002163 | 62.908933 | 42.407043 | 18.68402 | 0 | 0 | 17.907916 | 14.383612 | 0 | 0 | 0 | 45.075292 | 65.964833 | 39.716821 | 36.878528 | 72.392635 | 24.194076 | 0 | 4.89991 | 17.753718 | 179.177436 | 21.205142 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 150.881319 | 57.073052 | 17.753718 | 93.914827 | 24.30408 | 0 | 0 | 0 | 206.05 | 121.427159 | 34.497731 | 0 | 31.601193 | 12.706982 | 0 | 14.033535 | 70.994283 | 20.771212 | 0 | 37.894904 | 48.55259 | 0 | 52.264111 | 34.601268 | -1.501279 | -2.818155 | -0.781873 | -4.105944 | 13.517361 | 4.855254 | 0.809524 | 58 | 3 | 16 | 0 | 3 | 3 | 0 | 0 | 0 | 16 | 3 | 16 | 12 | 0 | 2 | 2 | 3 | 3.0134 | 209.8514 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
|
3,803 | 13.36151 | 13.36151 | 0.057245 | -1.514871 | 0.143538 | 884.07 | 810.486 | 883.492935 | 354 | 0 | 0.309436 | -0.462225 | 0.462225 | 0.309436 | 0.983871 | 1.677419 | 2.258065 | 16.73726 | 9.820396 | 2.527289 | -2.500393 | 2.378063 | -2.655823 | 5.718158 | -0.344006 | 3.153246 | 2.034054 | 1,515.925919 | 46.473598 | 38.63122 | 38.63122 | 29.110738 | 21.85717 | 21.85717 | 17.781294 | 17.781294 | 11.443608 | 11.443608 | 8.459361 | 8.459361 | -3.29 | 5,460,290,510,892.355 | 53.051023 | 24.684935 | 15.456663 | 366.577823 | 62.539268 | 48.51101 | 18.68402 | 0 | 0 | 23.877221 | 19.178149 | 0 | 0 | 0 | 45.923009 | 72.040853 | 46.137643 | 30.774562 | 76.817507 | 30.163382 | 0 | 4.89991 | 17.753718 | 192.521995 | 21.205142 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 151.744097 | 66.604453 | 17.753718 | 107.259386 | 24.30408 | 0 | 0 | 0 | 212.12 | 127.396464 | 34.185741 | 0 | 38.022014 | 12.706982 | 0 | 14.033535 | 71.842 | 26.847232 | 0 | 42.631767 | 54.73278 | 0 | 65.34156 | 23.676653 | -1.514871 | -3.311958 | -0.804082 | -3.94596 | 15.230868 | 4.84501 | 0.8 | 62 | 2 | 17 | 0 | 3 | 3 | 0 | 0 | 0 | 17 | 2 | 17 | 14 | 0 | 2 | 2 | 3 | 3.9743 | 224.0156 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)OC1C=CC=CCC(OC(=O)CC(C(C(C(CC1C)CC=O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C
|
3,804 | 11.25287 | 11.25287 | 0.106481 | -0.326204 | 0.645014 | 174.155 | 168.107 | 174.031694 | 64 | 0 | 0.189942 | -0.507159 | 0.507159 | 0.189942 | 1 | 1.692308 | 2.384615 | 16.256534 | 9.940888 | 2.208908 | -2.08702 | 2.246714 | -2.106529 | 6.225941 | 0.099146 | 2.115775 | 2.756961 | 429.796041 | 9.422285 | 6.650462 | 6.650462 | 6.198377 | 3.786556 | 3.786556 | 2.761534 | 2.761534 | 1.940405 | 1.940405 | 1.328902 | 1.328902 | -1.9 | 1,095.971242 | 7.733836 | 2.552978 | 1.051826 | 74.313015 | 5.106527 | 5.749512 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 12.132734 | 18.218407 | 5.563451 | 5.563451 | 14.695602 | 11.56649 | 0 | 0 | 0 | 0 | 0 | 41.478044 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.673017 | 0 | 0 | 20.715977 | 30.351141 | 0 | 0 | 0 | 54.37 | 0 | 14.695602 | 0 | 28.442905 | 0 | 0 | 24.284774 | 6.066367 | 0 | 0 | 0 | 0 | 0 | 22.486019 | 9.337593 | 0.377315 | -0.709815 | 4.458796 | 2.383426 | 0 | 0 | 0 | 13 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 0 | 0 | 0 | 2 | 1.3274 | 45.9078 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
|
3,805 | 17.013396 | 17.013396 | 0.008412 | -2.302242 | 0.009033 | 2,320.527 | 2,145.135 | 2,319.09203 | 924 | 0 | 0.333351 | -0.458423 | 0.458423 | 0.333351 | 0.347826 | 0.751553 | 1.291925 | 16.816271 | 9.30692 | 2.762725 | -2.739031 | 2.778188 | -2.719246 | 5.88287 | -0.390549 | 0.772405 | 0.691202 | 4,928.577322 | 118.460821 | 93.141096 | 93.141096 | 75.441361 | 55.870284 | 55.870284 | 49.38913 | 49.38913 | 38.351322 | 38.351322 | 27.853599 | 27.853599 | -4.51 | 16,716,684,567,854,238,000,000,000,000,000,000,000,000,000,000,000,000,000,000 | 130.164842 | 51.481001 | 25.30324 | 931.163284 | 247.193752 | 206.845881 | 68.818173 | 6.290027 | 0 | 17.907916 | 4.794537 | 9.589074 | 0 | 13.157871 | 72.770241 | 177.771343 | 22.982021 | 87.467192 | 261.577364 | 17.907916 | 0 | 0 | 56.161567 | 511.69173 | 39.641292 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 524.896966 | 118.594597 | 56.161567 | 187.326739 | 48.608161 | 0 | 0 | 0 | 820.71 | 432.660775 | 147.777304 | 9.589074 | 67.927773 | 32.104108 | 0 | 53.694463 | 25.999515 | 27.694949 | 33.929083 | 104.210985 | 135.231601 | 0 | 45.908836 | 314.640314 | -8.967377 | -4.937296 | 0 | -80.675839 | 28.966428 | 0 | 0.898148 | 161 | 28 | 53 | 5 | 10 | 15 | 0 | 0 | 0 | 53 | 28 | 53 | 37 | 5 | 10 | 15 | 15 | -7.2512 | 539.1184 | 0 | 28 | 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 3 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)C(=O)OC3CC4(C(CC3(C)C)C5CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
|
3,806 | 16.886614 | 16.886614 | 0.052684 | -2.274173 | 0.009423 | 2,158.386 | 1,993.074 | 2,157.039207 | 860 | 0 | 0.333351 | -0.458423 | 0.458423 | 0.333351 | 0.373333 | 0.8 | 1.373333 | 16.80686 | 9.30692 | 2.759696 | -2.738987 | 2.777123 | -2.71892 | 5.882719 | -0.390519 | 0.693843 | 0.702736 | 4,573.562719 | 110.45275 | 87.389101 | 87.389101 | 70.204979 | 52.353268 | 52.353268 | 46.581747 | 46.581747 | 36.235527 | 36.235527 | 26.388073 | 26.388073 | -4.31 | 33,761,547,855,189,516,000,000,000,000,000,000,000,000,000,000,000,000 | 121.117711 | 47.535447 | 23.254967 | 869.369671 | 222.400444 | 182.430016 | 62.528147 | 6.290027 | 0 | 17.907916 | 4.794537 | 9.589074 | 0 | 13.157871 | 72.770241 | 177.771343 | 22.982021 | 80.86031 | 236.784055 | 17.907916 | 0 | 0 | 56.161567 | 480.985838 | 33.03441 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 472.264609 | 109.120871 | 56.161567 | 187.326739 | 48.608161 | 0 | 0 | 0 | 741.56 | 395.348001 | 132.457722 | 9.589074 | 61.506951 | 38.52493 | 0 | 53.694463 | 25.999515 | 13.847474 | 47.776557 | 94.737259 | 122.125993 | 0 | 45.649526 | 279.795759 | -8.342596 | -4.514061 | 0 | -68.178894 | 30.464272 | 0 | 0.892157 | 150 | 25 | 48 | 5 | 9 | 14 | 0 | 0 | 0 | 48 | 25 | 48 | 34 | 5 | 9 | 14 | 14 | -5.0754 | 506.485 | 0 | 25 | 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 3 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)C(=O)OC3CC4(C(CC3(C)C)C5CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
|
3,807 | 11.765394 | 11.765394 | 0.171562 | -0.454088 | 0.402931 | 265.313 | 246.161 | 265.142641 | 104 | 0 | 0.250781 | -0.377661 | 0.377661 | 0.250781 | 1.210526 | 1.842105 | 2.368421 | 16.466921 | 10.155572 | 2.054758 | -2.121725 | 2.114794 | -2.260066 | 5.940456 | -0.128773 | 2.426033 | 2.389031 | 429.264512 | 14.250712 | 11.141645 | 11.141645 | 9.040913 | 6.028363 | 6.028363 | 4.335735 | 4.335735 | 2.636764 | 2.636764 | 1.519776 | 1.519776 | -2.08 | 15,468.383313 | 14.979102 | 7.375638 | 4.967358 | 111.916872 | 10.216698 | 0 | 0 | 5.90718 | 5.90718 | 0 | 14.796327 | 5.480097 | 0 | 0 | 0 | 30.68629 | 38.31176 | 0 | 14.796327 | 17.501746 | 0 | 10.796885 | 0 | 12.841643 | 25.54001 | 29.82892 | 0 | 0 | 15.696795 | 5.687386 | 0 | 0 | 37.661713 | 4.794537 | 0 | 23.199632 | 24.265468 | 0 | 0 | 0 | 81.67 | 5.90718 | 9.589074 | 0 | 12.328001 | 18.52903 | 5.687386 | 0 | 17.612831 | 31.127988 | 5.316789 | 5.207253 | 0 | 0 | 24.468252 | 11.014133 | 3.15026 | -0.62565 | 7.248448 | 0.657006 | 0.390561 | 3.863658 | 0.384615 | 19 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 6 | 6 | 0 | 0 | 0 | 1 | 0.768 | 72.2654 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CN(C)C1=CC=C(C=C1)C(=O)NCCCC(=O)NO
|
3,808 | 11.835026 | 11.835026 | 0.123226 | -0.406851 | 0.397248 | 279.34 | 258.172 | 279.158292 | 110 | 0 | 0.250781 | -0.377661 | 0.377661 | 0.250781 | 1.15 | 1.8 | 2.35 | 16.466918 | 10.151048 | 2.051401 | -2.122034 | 2.115459 | -2.247153 | 5.940101 | -0.128802 | 2.459734 | 2.30302 | 443.48228 | 14.957819 | 11.848752 | 11.848752 | 9.540913 | 6.528363 | 6.528363 | 4.689289 | 4.689289 | 2.886764 | 2.886764 | 1.681388 | 1.681388 | -2.08 | 25,354.934325 | 15.975804 | 8.16314 | 5.274857 | 118.281815 | 10.216698 | 0 | 0 | 5.90718 | 5.90718 | 0 | 14.796327 | 5.480097 | 0 | 0 | 0 | 37.107112 | 38.31176 | 0 | 14.796327 | 17.501746 | 0 | 10.796885 | 0 | 19.262465 | 25.54001 | 29.82892 | 0 | 0 | 15.696795 | 5.687386 | 0 | 0 | 37.661713 | 4.794537 | 0 | 29.620454 | 24.265468 | 0 | 0 | 0 | 81.67 | 5.90718 | 9.589074 | 0 | 12.328001 | 24.949851 | 5.687386 | 0 | 17.612831 | 31.127988 | 5.316789 | 5.207253 | 0 | 0 | 24.565961 | 11.109501 | 3.227613 | -0.530077 | 7.342007 | 1.560599 | 0.506919 | 3.884144 | 0.428571 | 20 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 6 | 7 | 0 | 0 | 0 | 1 | 1.1581 | 76.8824 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CN(C)C1=CC=C(C=C1)C(=O)NCCCCC(=O)NO
|
3,809 | 11.891183 | 11.891183 | 0.089438 | -0.374984 | 0.385722 | 293.367 | 270.183 | 293.173942 | 116 | 0 | 0.250781 | -0.377661 | 0.377661 | 0.250781 | 1.095238 | 1.761905 | 2.333333 | 16.466918 | 10.141295 | 2.049392 | -2.12221 | 2.116181 | -2.242231 | 5.940031 | -0.128818 | 2.497031 | 2.228952 | 457.736576 | 15.664926 | 12.555859 | 12.555859 | 10.040913 | 7.028363 | 7.028363 | 5.042842 | 5.042842 | 3.136764 | 3.136764 | 1.858164 | 1.858164 | -2.08 | 41,660.462163 | 16.972854 | 8.966364 | 6.267207 | 124.646757 | 10.216698 | 0 | 0 | 5.90718 | 5.90718 | 0 | 14.796327 | 5.480097 | 0 | 0 | 6.420822 | 37.107112 | 38.31176 | 0 | 14.796327 | 17.501746 | 0 | 10.796885 | 0 | 25.683286 | 25.54001 | 29.82892 | 0 | 0 | 15.696795 | 5.687386 | 0 | 0 | 37.661713 | 4.794537 | 0 | 36.041275 | 24.265468 | 0 | 0 | 0 | 81.67 | 0 | 9.589074 | 0 | 11.814359 | 24.949851 | 18.52903 | 0 | 17.612831 | 31.127988 | 5.316789 | 5.207253 | 0 | 0 | 24.646396 | 11.177778 | 3.284747 | -0.464421 | 7.414021 | 2.628707 | 0.578382 | 3.901057 | 0.466667 | 21 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 6 | 8 | 0 | 0 | 0 | 1 | 1.5482 | 81.4994 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCC(=O)NO
|
3,810 | 11.976221 | 11.976221 | 0.046368 | -0.335603 | 0.35085 | 321.421 | 294.205 | 321.205242 | 128 | 0 | 0.250781 | -0.377661 | 0.377661 | 0.250781 | 1 | 1.608696 | 2.217391 | 16.46692 | 10.106036 | 2.047528 | -2.122377 | 2.118003 | -2.240083 | 5.940014 | -0.128819 | 2.56266 | 2.109531 | 486.361889 | 17.07914 | 13.970072 | 13.970072 | 11.040913 | 8.028363 | 8.028363 | 5.749949 | 5.749949 | 3.636764 | 3.636764 | 2.211718 | 2.211718 | -2.08 | 111,926.731117 | 18.967801 | 10.613573 | 7.648368 | 137.376641 | 10.216698 | 0 | 0 | 5.90718 | 5.90718 | 0 | 14.796327 | 5.480097 | 0 | 0 | 19.262465 | 37.107112 | 38.31176 | 0 | 14.796327 | 17.501746 | 0 | 10.796885 | 0 | 38.52493 | 25.54001 | 29.82892 | 0 | 0 | 15.696795 | 5.687386 | 0 | 0 | 37.661713 | 4.794537 | 0 | 48.882918 | 24.265468 | 0 | 0 | 0 | 81.67 | 0 | 9.589074 | 0 | 11.814359 | 18.52903 | 37.791494 | 0 | 5.480097 | 43.260722 | 5.316789 | 5.207253 | 0 | 0 | 24.771856 | 11.269697 | 3.362666 | -0.381971 | 7.5165 | 5.042599 | 0.658126 | 3.927192 | 0.529412 | 23 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 6 | 10 | 0 | 0 | 0 | 1 | 2.3284 | 90.7334 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 |
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCCC(=O)NO
|
3,811 | 13.217487 | 13.217487 | 0.014553 | -1.926976 | 0.367167 | 467.481 | 446.313 | 467.148121 | 174 | 0 | 0.342689 | -0.46674 | 0.46674 | 0.342689 | 1.085714 | 1.771429 | 2.514286 | 16.589413 | 9.884651 | 2.654072 | -2.371408 | 2.572334 | -2.558185 | 6.306146 | -0.20221 | 3.554546 | 1.733526 | 1,831.44218 | 23.852642 | 19.085 | 19.085 | 16.903832 | 11.683896 | 11.683896 | 9.83452 | 9.83452 | 8.356669 | 8.356669 | 6.890726 | 6.890726 | -3.88 | 242,872,642.895797 | 19.4287 | 5.842141 | 1.894608 | 198.157541 | 29.031241 | 6.227901 | 5.724986 | 5.601051 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 36.398202 | 24.619923 | 34.510475 | 34.740052 | 24.169328 | 55.488185 | 0 | 14.450988 | 0 | 37.443253 | 7.109798 | 59.65784 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 38.82806 | 26.538005 | 0 | 35.4939 | 48.530937 | 0 | 43.6117 | 0 | 94.72 | 23.523243 | 14.695602 | 0 | 12.328001 | 12.108208 | 49.175151 | 7.109798 | 6.923737 | 53.098036 | 9.883888 | 9.473726 | 15.801445 | 0 | 26.347629 | 18.700922 | 1.688635 | -0.822382 | 15.793032 | -0.628154 | 2.169924 | 1.282282 | 0.259259 | 35 | 2 | 8 | 0 | 3 | 3 | 3 | 2 | 5 | 7 | 2 | 8 | 1 | 0 | 1 | 1 | 8 | 3.6551 | 128.969 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 13 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O
|
3,812 | 13.162104 | 13.162104 | 0.110915 | -2.157878 | 0.359928 | 453.454 | 434.302 | 453.132471 | 168 | 0 | 0.34053 | -0.47897 | 0.47897 | 0.34053 | 1.058824 | 1.735294 | 2.470588 | 16.572836 | 9.885962 | 2.649737 | -2.363569 | 2.570208 | -2.55309 | 6.306086 | -0.199618 | 3.509336 | 1.767047 | 1,814.054766 | 23.145535 | 18.123965 | 18.123965 | 16.365828 | 11.29513 | 11.29513 | 9.648091 | 9.648091 | 8.187389 | 8.187389 | 6.734897 | 6.734897 | -3.88 | 141,122,009.284758 | 18.536246 | 5.429917 | 1.705541 | 191.473288 | 29.400906 | 6.227901 | 5.724986 | 5.601051 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 36.398202 | 24.619923 | 34.510475 | 27.630254 | 24.538992 | 55.488185 | 0 | 14.450988 | 0 | 37.443253 | 0 | 59.65784 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 36.82479 | 21.801142 | 0 | 35.4939 | 48.530937 | 0 | 43.6117 | 0 | 105.72 | 23.523243 | 19.802129 | 0 | 12.328001 | 12.108208 | 49.175151 | 0 | 6.923737 | 57.665136 | 5.316789 | 4.736863 | 10.382519 | 0 | 25.701967 | 28.423934 | 1.052096 | -1.43259 | 15.507232 | -0.845886 | 2.04406 | 0 | 0.230769 | 34 | 3 | 8 | 0 | 3 | 3 | 3 | 2 | 5 | 6 | 3 | 8 | 1 | 0 | 1 | 1 | 8 | 3.5667 | 124.5888 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 13 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O
|
3,813 | 12.587582 | 12.587582 | 0.020309 | 0.020309 | 0.394236 | 311.344 | 298.24 | 311.105862 | 114 | 0 | 0.252133 | -0.352782 | 0.352782 | 0.252133 | 0.75 | 1.333333 | 2.041667 | 16.14981 | 9.969491 | 2.284488 | -2.033187 | 2.410942 | -2.120813 | 6.295539 | 0.096697 | 3.27038 | 2.014347 | 1,322.998749 | 15.836134 | 12.734157 | 12.734157 | 11.8265 | 8.065931 | 8.065931 | 6.377398 | 6.377398 | 5.168481 | 5.168481 | 4.192333 | 4.192333 | -3.27 | 1,152,606.325718 | 12.189163 | 3.974714 | 1.283492 | 136.011819 | 15.284746 | 0 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 36.398202 | 17.696186 | 39.123055 | 16.596853 | 4.794537 | 49.518879 | 0 | 15.284746 | 0 | 6.544756 | 0 | 59.65784 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 15.875137 | 6.544756 | 0 | 15.92144 | 48.530937 | 0 | 43.6117 | 0 | 60.68 | 0 | 4.794537 | 0 | 5.90718 | 6.544756 | 49.352378 | 5.386224 | 0 | 24.265468 | 39.550214 | 0 | 0 | 0 | 19.66471 | 7.451186 | 6.167609 | 0.020309 | 16.44424 | 0 | 0.585279 | 0 | 0.05 | 24 | 3 | 4 | 0 | 1 | 1 | 3 | 2 | 5 | 1 | 3 | 4 | 0 | 0 | 0 | 0 | 6 | 4.199 | 96.3376 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5
|
3,814 | 10.876535 | 10.876535 | 0.067407 | -0.99537 | 0.585571 | 213.233 | 198.113 | 213.100108 | 84 | 0 | 0.320523 | -0.481222 | 0.481222 | 0.320523 | 1.466667 | 2.066667 | 2.466667 | 16.371366 | 9.837063 | 2.407844 | -2.193262 | 2.301952 | -2.364006 | 5.762324 | -0.141762 | 2.460124 | 2.816816 | 277.797514 | 11.585422 | 8.564295 | 8.564295 | 6.930428 | 4.765311 | 4.765311 | 3.93872 | 3.93872 | 2.81201 | 2.81201 | 2.060861 | 2.060861 | -1.36 | 1,945.958447 | 11.713314 | 4.439868 | 2.560563 | 87.78967 | 15.529843 | 6.041841 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 12.15204 | 12.841643 | 12.462662 | 6.420822 | 19.802129 | 11.938611 | 0 | 5.316789 | 11.835812 | 19.3864 | 6.544756 | 12.15204 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 34.738263 | 9.589074 | 11.835812 | 13.344559 | 12.15204 | 0 | 0 | 0 | 86.63 | 23.898357 | 9.589074 | 0 | 12.338728 | 6.544756 | 5.573105 | 0 | 6.923737 | 0 | 11.895724 | 10.213055 | 0 | 0 | 21.517747 | 20.452861 | 0.831019 | -2.438981 | -0.775185 | -0.137407 | 6.049948 | 0 | 0.6 | 15 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 5 | 4 | 0 | 1 | 1 | 1 | 0.326 | 53.4733 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=C)C1CNC(C1CC(=O)O)C(=O)O
|
3,815 | 13.824468 | 13.824468 | 0.11745 | -0.991527 | 0.199874 | 628.814 | 580.43 | 628.362471 | 246 | 0 | 0.317595 | -0.483229 | 0.483229 | 0.317595 | 0.891304 | 1.5 | 2.086957 | 16.483361 | 9.924264 | 2.35294 | -2.369978 | 2.223602 | -2.59232 | 5.87485 | -0.128246 | 3.021067 | 1.521525 | 1,411.939987 | 33.053467 | 27.369473 | 27.369473 | 22.117101 | 16.211388 | 16.211388 | 12.539353 | 12.539353 | 8.411736 | 8.411736 | 6.11593 | 6.11593 | -4.37 | 11,848,943,881.17616 | 34.50216 | 16.800052 | 9.813283 | 272.275426 | 30.693666 | 11.791353 | 6.606882 | 5.90718 | 5.90718 | 6.031115 | 9.589074 | 4.794537 | 0 | 0 | 92.710246 | 67.702473 | 19.131354 | 12.145807 | 24.227002 | 17.845474 | 0 | 20.850276 | 5.917906 | 77.607724 | 19.696395 | 101.116578 | 0 | 5.749512 | 20.687229 | 4.794537 | 5.749512 | 0 | 71.777795 | 22.430718 | 19.76538 | 48.942924 | 78.862772 | 0 | 0 | 0 | 120 | 24.229489 | 19.490139 | 0 | 36.791084 | 31.680668 | 28.674628 | 0 | 4.89991 | 106.557721 | 15.950366 | 4.736863 | 5.900001 | 0 | 41.328348 | 20.735019 | 3.842043 | -0.049276 | 23.279468 | 0.831498 | 8.6329 | 0 | 0.432432 | 46 | 4 | 9 | 0 | 1 | 1 | 3 | 0 | 3 | 5 | 4 | 9 | 15 | 0 | 1 | 1 | 4 | 4.32814 | 179.5359 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O
|
3,816 | 10.078415 | 10.078415 | 0.196632 | -0.596293 | 0.651644 | 317.385 | 294.201 | 317.162708 | 124 | 0 | 0.160487 | -0.507967 | 0.507967 | 0.160487 | 1 | 1.695652 | 2.347826 | 16.507822 | 10.0934 | 2.074319 | -2.129207 | 2.271117 | -2.232968 | 5.424839 | 0.174799 | 2.584564 | 1.795848 | 612.918692 | 16.65649 | 13.451046 | 13.451046 | 11.13456 | 7.523535 | 7.523535 | 5.25079 | 5.25079 | 3.653952 | 3.653952 | 2.321968 | 2.321968 | -2.24 | 160,470.431382 | 17.119199 | 8.407654 | 4.873914 | 136.04357 | 25.003569 | 5.749512 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.199101 | 48.357949 | 6.544756 | 20.323561 | 19.686781 | 0 | 0 | 5.316789 | 0 | 12.524788 | 27.309108 | 53.591472 | 0 | 17.248535 | 14.790515 | 0 | 17.248535 | 0 | 37.522163 | 6.420822 | 0 | 17.230869 | 42.464569 | 0 | 0 | 0 | 70.95 | 6.103966 | 10.213055 | 0 | 5.749512 | 18.04378 | 24.092481 | 0 | 38.485063 | 18.199101 | 5.316789 | 9.473726 | 10.497263 | 0 | 0 | 22.548986 | 1.912676 | 1.628196 | 12.422829 | 0.225782 | 1.197115 | 3.23382 | 0.333333 | 23 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 3 | 5 | 8 | 0 | 0 | 0 | 2 | 2.2751 | 89.1863 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COC1=C(C=C(C=C1)CCNCC(C2=CC=C(C=C2)O)O)OC
|
3,817 | 13.18167 | 13.18167 | 0.092787 | -1.311875 | 0.52987 | 350.455 | 320.215 | 350.209324 | 140 | 0 | 0.169814 | -0.395673 | 0.395673 | 0.169814 | 1.08 | 1.76 | 2.4 | 16.297324 | 9.384559 | 2.756157 | -2.664241 | 2.704271 | -2.713444 | 6.041289 | -0.266647 | 2.678207 | 1.936225 | 627.576053 | 18.361443 | 15.110952 | 15.110952 | 11.651607 | 9.539585 | 9.539585 | 9.586268 | 9.586268 | 8.553578 | 8.553578 | 7.348811 | 7.348811 | -0.75 | 390,431.650266 | 17.653249 | 5.155602 | 1.759316 | 148.298681 | 20.42611 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 20.42641 | 54.928015 | 11.332897 | 30.333772 | 25.220647 | 5.783245 | 0 | 0 | 33.99869 | 64.263482 | 6.606882 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 51.128136 | 4.794537 | 33.99869 | 45.951583 | 12.15204 | 0 | 0 | 0 | 97.99 | 35.059786 | 25.220647 | 0 | 29.640929 | 31.256391 | 6.420822 | 0 | 0 | 0 | 20.42641 | 0 | 0 | 0 | 13.18167 | 43.6669 | -1.906094 | -1.071846 | 0 | 0.290934 | 7.921769 | 0 | 0.85 | 25 | 4 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 4 | 5 | 1 | 4 | 0 | 4 | 4 | 1.0392 | 91.4552 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C
|
3,818 | 12.098382 | 12.098382 | 0.02507 | 0.02507 | 0.641661 | 327.181 | 316.093 | 326.005475 | 98 | 0 | 0.228418 | -0.354218 | 0.354218 | 0.228418 | 1.1 | 1.95 | 2.85 | 79.918731 | 10.031968 | 2.218415 | -2.051141 | 2.373397 | -2.119571 | 9.103023 | -0.115063 | 2.702817 | 2.1018 | 850.8042 | 13.68987 | 10.534771 | 12.120768 | 9.720347 | 6.415597 | 7.208596 | 4.938996 | 5.854671 | 3.676005 | 4.169257 | 2.798516 | 3.159602 | -2.07 | 67,002.841805 | 11.73156 | 4.213963 | 1.683226 | 123.682307 | 10.300767 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 34.129045 | 29.82892 | 20.939096 | 17.802136 | 4.794537 | 38.427435 | 0 | 4.983979 | 0 | 6.420822 | 5.316789 | 52.50074 | 0 | 11.257379 | 5.316789 | 5.687386 | 0 | 15.929944 | 10.891158 | 11.215359 | 0 | 5.563451 | 46.937289 | 0 | 22.160304 | 0 | 44.89 | 0 | 4.794537 | 0 | 5.90718 | 6.420822 | 37.883862 | 0 | 0 | 36.398202 | 32.297078 | 0 | 1.018278 | 3.496891 | 15.545327 | 4.062439 | 5.056525 | 0.02507 | 13.989451 | 0.389352 | 0 | 0 | 0.0625 | 20 | 2 | 3 | 0 | 1 | 1 | 2 | 1 | 3 | 1 | 2 | 4 | 0 | 0 | 0 | 0 | 4 | 4.092 | 83.7684 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br
|
3,819 | 12.178816 | 12.178816 | 0.258657 | -0.558935 | 0.857157 | 237.73 | 221.602 | 237.092042 | 86 | 0 | 0.156947 | -0.304286 | 0.304286 | 0.156947 | 1.3125 | 2.0625 | 2.6875 | 35.495691 | 9.754206 | 2.404854 | -2.360937 | 2.369235 | -2.488956 | 6.313847 | -0.127324 | 2.311349 | 2.483415 | 404.673997 | 11.596012 | 9.424041 | 10.17997 | 7.704343 | 5.677563 | 6.055528 | 4.265459 | 4.67266 | 3.442045 | 3.771633 | 2.519809 | 2.816849 | -0.86 | 5,246.762601 | 11.620308 | 4.55946 | 1.763306 | 100.994817 | 5.316789 | 5.538925 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 36.220863 | 31.519134 | 11.443455 | 0 | 4.794537 | 17.384185 | 0 | 5.316789 | 0 | 31.222212 | 7.047672 | 34.851553 | 0 | 0 | 5.316789 | 0 | 0 | 11.60094 | 12.830917 | 10.333462 | 0 | 31.246738 | 24.265468 | 5.022633 | 0 | 0 | 29.1 | 5.538925 | 4.794537 | 0 | 5.783245 | 11.443455 | 24.825916 | 0 | 0 | 31.31314 | 5.316789 | 11.60094 | 0 | 6.198959 | 12.178816 | 3.863565 | 0.361312 | 0.258657 | 7.615678 | 3.544295 | 0 | 1.83983 | 0.461538 | 16 | 1 | 2 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 1 | 3 | 2 | 1 | 0 | 1 | 2 | 2.8978 | 65.6647 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC1(CCCCC1=O)C2=CC=CC=C2Cl
|
3,820 | 13.044694 | 13.044694 | 0.048003 | -0.407339 | 0.673576 | 395.434 | 373.258 | 395.16452 | 150 | 0 | 0.328376 | -0.306648 | 0.328376 | 0.306648 | 1 | 1.689655 | 2.413793 | 19.142145 | 9.886777 | 2.254479 | -2.308263 | 2.215789 | -2.418592 | 5.974015 | 0.083678 | 2.739347 | 1.375956 | 1,142.4165 | 20.380104 | 15.93593 | 15.93593 | 14.024877 | 9.767369 | 9.767369 | 7.419585 | 7.419585 | 5.616321 | 5.616321 | 3.91205 | 3.91205 | -3.06 | 4,734,336.604815 | 19.264858 | 8.126207 | 4.048073 | 166.14307 | 9.883888 | 5.817221 | 5.783245 | 0 | 5.559267 | 5.689743 | 14.156174 | 9.184952 | 0 | 0 | 12.132734 | 62.329358 | 24.57087 | 10.902925 | 9.184952 | 16.68617 | 0 | 14.450988 | 5.917906 | 19.3864 | 19.634269 | 80.749694 | 0 | 0 | 11.24901 | 4.390415 | 0 | 0 | 39.868502 | 6.544756 | 11.735127 | 23.199632 | 58.120011 | 0 | 10.902925 | 0 | 75.17 | 5.689743 | 18.774027 | 0 | 23.077639 | 42.397532 | 13.089513 | 28.832568 | 24.265468 | 0 | 9.883888 | 0 | 14.27891 | 0 | 42.353451 | 0.496021 | 0.387747 | -0.383668 | 12.642927 | 1.415052 | 2.309561 | 0 | 0.318182 | 29 | 1 | 6 | 0 | 1 | 1 | 2 | 1 | 3 | 5 | 1 | 7 | 5 | 0 | 1 | 1 | 4 | 2.4238 | 108.7232 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
|
3,821 | 11.553343 | 11.553343 | 0.1286 | -1.081078 | 0.455414 | 531.44 | 503.216 | 530.148761 | 190 | 0 | 0.219067 | -0.490791 | 0.490791 | 0.219067 | 1.138889 | 1.916667 | 2.583333 | 35.496837 | 10.054794 | 2.44959 | -2.352398 | 2.402727 | -2.476106 | 6.346684 | -0.188751 | 3.53663 | 1.217537 | 1,183.164677 | 25.122745 | 19.978377 | 21.490235 | 17.415454 | 11.881446 | 12.637375 | 8.960978 | 9.804614 | 6.513596 | 7.061403 | 4.597175 | 5.149636 | -2.78 | 217,868,883.417277 | 24.894188 | 10.682485 | 5.466469 | 219.81543 | 28.577508 | 18.46036 | 0 | 11.694291 | 0 | 0 | 4.794537 | 4.983979 | 0 | 0 | 29.268247 | 36.398202 | 61.769921 | 24.501592 | 19.005126 | 34.796446 | 0 | 14.450988 | 0 | 25.359571 | 44.292699 | 76.794295 | 0 | 5.749512 | 9.636773 | 5.687386 | 5.749512 | 23.20188 | 65.854924 | 26.600131 | 0 | 12.487189 | 61.185577 | 10.045267 | 0 | 0 | 69.06 | 5.787111 | 4.794537 | 0 | 12.011146 | 35.367238 | 37.615924 | 0 | 31.580635 | 45.995688 | 9.883888 | 37.412469 | 20.6049 | 12.65594 | 19.830343 | 1.020832 | 1.821038 | -0.201222 | 13.291906 | 4.9787 | 5.803118 | 0 | 0.384615 | 36 | 0 | 8 | 0 | 2 | 2 | 2 | 1 | 3 | 7 | 0 | 10 | 7 | 0 | 2 | 2 | 5 | 4.2058 | 137.596 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
|
3,822 | 12.86476 | 12.86476 | 0.027757 | -0.824711 | 0.79529 | 322.364 | 304.22 | 322.131742 | 122 | 0 | 0.258389 | -0.30003 | 0.30003 | 0.258389 | 0.833333 | 1.25 | 1.625 | 16.195891 | 10.008646 | 2.461884 | -2.271844 | 2.328307 | -2.407768 | 6.226066 | -0.127058 | 2.847497 | 2.007861 | 701.196072 | 17.104084 | 13.384239 | 13.384239 | 11.592224 | 7.867319 | 7.867319 | 5.764457 | 5.764457 | 4.000299 | 4.000299 | 2.816334 | 2.816334 | -2.95 | 363,705.099684 | 15.927184 | 6.661337 | 2.92678 | 140.011631 | 4.794537 | 11.701151 | 0 | 0 | 11.814359 | 0 | 9.589074 | 10.017825 | 0 | 0 | 36.398202 | 37.610027 | 6.420822 | 11.374773 | 14.383612 | 28.972377 | 0 | 0 | 5.917906 | 19.76538 | 10.017825 | 60.663671 | 0 | 0 | 10.017825 | 11.374773 | 0 | 0 | 17.597604 | 14.383612 | 5.917906 | 19.76538 | 60.663671 | 0 | 0 | 0 | 57.69 | 5.917906 | 14.383612 | 0 | 30.439248 | 11.374773 | 0 | 16.941562 | 24.265468 | 36.398202 | 0 | 0 | 0 | 0 | 36.99654 | 2.810455 | 1.259311 | -1.442648 | 18.125442 | 0.451461 | 1.466104 | 0 | 0.210526 | 24 | 0 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 5 | 5 | 0 | 1 | 1 | 3 | 2.9668 | 91.261 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
|
3,823 | 12.243546 | 12.243546 | 0.097186 | -0.898787 | 0.852804 | 254.285 | 240.173 | 254.094294 | 96 | 0 | 0.310186 | -0.480788 | 0.480788 | 0.310186 | 0.947368 | 1.578947 | 2.210526 | 16.366434 | 9.957136 | 2.155263 | -2.080834 | 2.183581 | -2.086816 | 6.086486 | -0.137866 | 2.463074 | 2.340042 | 602.400928 | 13.828063 | 10.537213 | 10.537213 | 9.092224 | 6.018606 | 6.018606 | 4.380538 | 4.380538 | 3.05522 | 3.05522 | 1.848018 | 1.848018 | -2.42 | 22,591.31709 | 13.02212 | 5.481744 | 2.880997 | 111.065544 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 48.530937 | 18.553556 | 11.126903 | 5.917906 | 14.695602 | 11.75255 | 0 | 0 | 0 | 12.841643 | 0 | 71.287658 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 4.794537 | 0 | 34.326535 | 54.597304 | 0 | 0 | 0 | 54.37 | 11.887211 | 9.589074 | 0 | 5.783245 | 16.690354 | 0 | 0 | 55.454674 | 6.066367 | 0 | 5.106527 | 0 | 0 | 23.209488 | 8.99703 | 1.744175 | -1.617711 | 15.728089 | 0 | 1.605595 | 0 | 0.125 | 19 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 3 | 4 | 0 | 0 | 0 | 2 | 3.1057 | 72.3673 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
|
3,824 | 12.375394 | 12.375394 | 0.05751 | -0.823555 | 0.855919 | 255.273 | 242.169 | 255.089543 | 96 | 0 | 0.312074 | -0.480739 | 0.480739 | 0.312074 | 1.105263 | 1.842105 | 2.526316 | 16.366727 | 10.05545 | 2.310265 | -2.049892 | 2.308789 | -2.094236 | 6.077836 | -0.138267 | 2.991745 | 1.988117 | 642.665228 | 13.405413 | 10.243939 | 10.243939 | 9.181541 | 6.202262 | 6.202262 | 4.669725 | 4.669725 | 3.579548 | 3.579548 | 2.628901 | 2.628901 | -2.36 | 39,227.765502 | 11.714803 | 4.38776 | 1.851818 | 109.843787 | 9.673627 | 0 | 0 | 5.783245 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 30.331835 | 18.553556 | 17.802136 | 11.611834 | 14.695602 | 11.75255 | 0 | 4.5671 | 0 | 18.883484 | 0 | 59.415877 | 0 | 0 | 0 | 0 | 0 | 0 | 21.426177 | 11.339294 | 0 | 34.084572 | 42.464569 | 0 | 0 | 0 | 59.3 | 11.887211 | 9.589074 | 0 | 5.783245 | 24.222958 | 5.693928 | 0 | 24.265468 | 22.766201 | 0 | 5.106527 | 1.8275 | 0 | 23.490545 | 9.126648 | 1.929543 | -1.369655 | 12.515477 | 0.556127 | 0.590483 | 0 | 0.2 | 19 | 1 | 4 | 0 | 1 | 1 | 1 | 1 | 2 | 3 | 1 | 4 | 3 | 0 | 0 | 0 | 3 | 2.291 | 69.3003 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
|
3,825 | 12.589347 | 12.589347 | 0.264794 | 0.264794 | 0.732528 | 309.434 | 290.282 | 309.118735 | 112 | 0 | 0.177295 | -0.305731 | 0.305731 | 0.177295 | 1.045455 | 1.818182 | 2.636364 | 32.133474 | 9.87618 | 2.268135 | -2.266269 | 2.396581 | -2.26514 | 7.120252 | 0.099689 | 2.963339 | 1.958174 | 761.247302 | 15.104084 | 12.763346 | 13.579842 | 10.737183 | 7.837192 | 8.716845 | 6.202329 | 7.118445 | 4.769683 | 5.725135 | 3.558096 | 4.398988 | -1.71 | 212,281.768028 | 13.918984 | 5.488134 | 2.250536 | 134.63343 | 4.89991 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 11.336786 | 29.838573 | 48.035753 | 25.073786 | 4.877147 | 4.794537 | 22.693135 | 0 | 4.89991 | 0 | 19.262465 | 20.137185 | 62.852504 | 0 | 0 | 0 | 0 | 0 | 11.336786 | 30.820339 | 6.420822 | 0 | 39.203682 | 41.285003 | 0 | 5.573105 | 0 | 20.31 | 0 | 4.794537 | 0 | 5.783245 | 6.420822 | 30.808303 | 27.836564 | 11.336786 | 6.066367 | 41.593113 | 0 | 0 | 1.591585 | 15.912894 | 2.061519 | 6.467671 | 0.264794 | 10.578 | 2.72982 | 2.211145 | 2.182571 | 0.315789 | 22 | 0 | 2 | 1 | 1 | 2 | 1 | 1 | 2 | 3 | 0 | 3 | 0 | 0 | 1 | 1 | 4 | 4.0144 | 91.5485 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
|
3,826 | 12.186807 | 12.186807 | 0.169444 | -0.169444 | 0.708571 | 260.245 | 248.149 | 260.068473 | 98 | 0 | 0.205803 | -0.495053 | 0.495053 | 0.205803 | 1.105263 | 1.842105 | 2.526316 | 16.488042 | 10.105563 | 2.214632 | -2.09859 | 2.412759 | -2.039175 | 6.061438 | 0.398446 | 2.841898 | 2.682278 | 825.070504 | 13.56855 | 10.773292 | 10.773292 | 9.168234 | 5.726302 | 5.726302 | 4.155321 | 4.155321 | 3.028488 | 3.028488 | 2.284155 | 2.284155 | -2.43 | 33,133.693987 | 11.648659 | 4.049368 | 1.510335 | 107.877317 | 18.308028 | 16.895983 | 16.594831 | 5.749512 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 12.990104 | 6.066367 | 25.868982 | 18.308028 | 21.938489 | 0 | 0 | 0 | 6.923737 | 14.219595 | 34.379472 | 0 | 11.499024 | 14.902516 | 0 | 11.499024 | 0 | 14.219595 | 0 | 6.923737 | 5.760247 | 32.024736 | 0 | 21.938489 | 0 | 61.81 | 0 | 4.794537 | 0 | 5.42879 | 39.19776 | 0 | 26.549125 | 12.990104 | 0 | 0 | 18.308028 | 21.693068 | 0 | 12.186807 | 1.043382 | 0.670741 | 1.341351 | 3.158366 | 1.519762 | 1.70743 | 3.012426 | 0.214286 | 19 | 0 | 5 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 0 | 5 | 2 | 0 | 0 | 0 | 3 | 2.86482 | 70.097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
|
3,827 | 11.405547 | 11.405547 | 0.608981 | -1.523519 | 0.290859 | 232.192 | 220.096 | 232.069536 | 90 | 0 | 0.313588 | -0.394125 | 0.394125 | 0.313588 | 1.125 | 1.75 | 2.3125 | 16.36946 | 9.923825 | 2.54454 | -2.43733 | 2.258091 | -2.676609 | 6.366525 | -0.174983 | 2.549146 | 2.350073 | 334.490225 | 12.033016 | 8.146423 | 8.146423 | 7.48527 | 4.769334 | 4.769334 | 3.852421 | 3.852421 | 2.969313 | 2.969313 | 2.092901 | 2.092901 | -1.22 | 4,527.284155 | 11.270907 | 3.66529 | 1.310986 | 90.091859 | 30.642808 | 24.477675 | 0 | 0 | 0 | 11.814359 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 12.648723 | 30.015184 | 11.814359 | 0 | 10.216698 | 0 | 30.519516 | 6.606882 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 74.266776 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 130.33 | 48.940757 | 24.908657 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 5.316789 | 5.106527 | 0 | 0 | 23.373531 | 39.796608 | 0 | -1.863102 | -1.101991 | -5.596065 | -0.608981 | 0 | 0.75 | 16 | 5 | 8 | 0 | 2 | 2 | 0 | 0 | 0 | 6 | 5 | 8 | 1 | 0 | 2 | 2 | 2 | -4.2719 | 47.6709 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O
|
3,828 | 5.217035 | 5.217035 | 0.581481 | 0.581481 | 0.692592 | 215.216 | 206.144 | 215.08071 | 80 | 0 | 0.182249 | -0.467477 | 0.467477 | 0.182249 | 1.3125 | 2.3125 | 3.1875 | 16.333138 | 10.399737 | 2.04847 | -2.025687 | 2.147878 | -2.010391 | 5.812895 | 0.51762 | 2.96784 | 1.860926 | 586.06659 | 10.794682 | 8.343747 | 8.343747 | 7.932653 | 4.836367 | 4.836367 | 3.256336 | 3.256336 | 2.233152 | 2.233152 | 1.483085 | 1.483085 | -2.37 | 12,331.374304 | 8.899889 | 3.651319 | 1.496866 | 90.7474 | 14.717918 | 17.604268 | 11.46504 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 0 | 12.132734 | 0 | 19.135239 | 4.417151 | 16.981741 | 0 | 19.935914 | 0 | 6.544756 | 5.316789 | 36.810785 | 0 | 0 | 5.316789 | 5.817863 | 0 | 0 | 19.935914 | 6.544756 | 0 | 5.760247 | 35.467688 | 0 | 11.163878 | 0 | 79.63 | 0 | 0 | 0 | 0 | 12.191934 | 17.094811 | 6.32732 | 12.590483 | 12.132734 | 25.252703 | 4.417151 | 5.217035 | 0 | 15.216639 | 3.160046 | 1.450001 | 1.574238 | 3.751114 | 4.716111 | 0.581481 | 0 | 0.1 | 16 | 2 | 6 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 2 | 6 | 3 | 0 | 0 | 0 | 3 | 1.558 | 57.7184 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
|
3,829 | 10.313451 | 10.313451 | 0.357662 | -1.489134 | 0.373285 | 377.357 | 358.205 | 377.133533 | 144 | 0 | 0.167147 | -0.467477 | 0.467477 | 0.167147 | 1.111111 | 1.962963 | 2.703704 | 16.55508 | 9.981639 | 2.443027 | -2.398138 | 2.307889 | -2.559731 | 5.821888 | -0.25002 | 3.347166 | 1.636631 | 897.987948 | 18.965891 | 14.081922 | 14.081922 | 13.096555 | 8.341507 | 8.341507 | 6.198695 | 6.198695 | 4.510156 | 4.510156 | 3.063374 | 3.063374 | -2.57 | 2,502,485.186525 | 17.824462 | 7.211463 | 3.1517 | 152.431673 | 34.896912 | 36.503433 | 23.209642 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 12.132734 | 0 | 25.742121 | 29.580123 | 16.981741 | 0 | 19.519035 | 0 | 37.188523 | 11.923671 | 36.810785 | 0 | 0 | 5.316789 | 5.817863 | 0 | 0 | 70.967892 | 11.281619 | 0 | 11.988149 | 35.467688 | 0 | 11.163878 | 0 | 158.92 | 37.250649 | 20.42611 | 0 | 0 | 23.526497 | 5.760247 | 17.22174 | 12.32953 | 6.066367 | 20.268724 | 9.154014 | 12.255018 | 0 | 12.619308 | 42.694606 | 0.789158 | 1.175805 | 3.595593 | -2.176147 | -0.120007 | 0 | 0.4375 | 27 | 5 | 11 | 0 | 1 | 1 | 0 | 3 | 3 | 11 | 5 | 11 | 5 | 0 | 1 | 1 | 4 | -0.9962 | 90.3739 | 0 | 4 | 4 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(C(O4)CO)O)O)O
|
3,830 | 10.181785 | 10.181785 | 0.396535 | -1.20459 | 0.487172 | 347.331 | 330.195 | 347.122969 | 132 | 0 | 0.167147 | -0.467477 | 0.467477 | 0.167147 | 1.2 | 2.08 | 2.8 | 16.562601 | 10.128439 | 2.435123 | -2.16034 | 2.315909 | -2.326312 | 5.821926 | -0.051066 | 3.342488 | 1.625787 | 851.249245 | 17.388541 | 13.057358 | 13.057358 | 12.185872 | 7.749975 | 7.749975 | 5.708103 | 5.708103 | 4.160246 | 4.160246 | 2.861353 | 2.861353 | -2.53 | 1,042,856.349305 | 15.966483 | 6.407673 | 2.743148 | 141.272497 | 29.790385 | 30.399467 | 23.209642 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 0 | 12.132734 | 0 | 25.742121 | 24.473596 | 16.981741 | 0 | 19.519035 | 0 | 31.084557 | 11.923671 | 36.810785 | 0 | 0 | 5.316789 | 5.817863 | 0 | 0 | 59.757399 | 11.281619 | 0 | 11.988149 | 35.467688 | 0 | 11.163878 | 0 | 138.69 | 31.146682 | 15.319582 | 0 | 0 | 23.526497 | 5.760247 | 17.22174 | 12.32953 | 6.066367 | 20.268724 | 9.154014 | 12.303792 | 0 | 12.654454 | 32.443124 | 0.92924 | 1.251432 | 3.631096 | 0.253012 | 0.03385 | 0 | 0.4 | 25 | 4 | 10 | 0 | 1 | 1 | 0 | 3 | 3 | 10 | 4 | 10 | 5 | 0 | 1 | 1 | 4 | -0.3571 | 84.3671 | 0 | 3 | 3 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
|
3,831 | 13.308416 | 13.308416 | 0.081709 | -2.343793 | 0.064687 | 796.955 | 736.475 | 796.414625 | 314 | 0 | 0.228404 | -0.493961 | 0.493961 | 0.228404 | 1 | 1.684211 | 2.315789 | 16.651943 | 9.706987 | 2.599435 | -2.526705 | 2.44313 | -2.687449 | 6.092447 | -0.359485 | 3.446829 | 1.601654 | 1,806.079887 | 42.664197 | 33.903391 | 33.903391 | 26.879407 | 19.066172 | 19.066172 | 15.032905 | 15.032905 | 10.6653 | 10.6653 | 7.120437 | 7.120437 | -4.25 | 925,321,414,816.1554 | 47.127557 | 20.956612 | 11.032196 | 333.820435 | 55.15052 | 29.979317 | 11.212035 | 17.574279 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 100.60719 | 38.338242 | 37.250661 | 30.333772 | 54.438828 | 11.690425 | 0 | 10.300767 | 17.250803 | 109.505824 | 13.654554 | 112.10844 | 0 | 5.879988 | 10.745579 | 0 | 5.879988 | 0 | 115.586964 | 19.005126 | 17.250803 | 65.244971 | 101.116198 | 0 | 0 | 0 | 228.1 | 94.868848 | 45.022776 | 0 | 24.102134 | 0 | 11.639472 | 26.306398 | 81.531413 | 26.847232 | 10.300767 | 14.210589 | 17.790841 | 0 | 40.341791 | 67.746171 | -0.921699 | -5.64173 | 1.148249 | 12.808965 | 12.205384 | 1.522027 | 0.511628 | 57 | 8 | 14 | 0 | 2 | 2 | 0 | 1 | 1 | 12 | 8 | 14 | 17 | 0 | 2 | 2 | 3 | 3.0748 | 214.9897 | 0 | 5 | 4 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 10 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(NC=CC2=O)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O
|
3,832 | 13.054458 | 13.054458 | 0.031584 | -1.485642 | 0.165898 | 799.996 | 730.444 | 799.471806 | 322 | 0 | 0.308304 | -0.461972 | 0.461972 | 0.308304 | 1.053571 | 1.75 | 2.339286 | 16.736087 | 9.822151 | 2.523885 | -2.499926 | 2.373083 | -2.655447 | 5.701995 | -0.343955 | 3.091988 | 1.908909 | 1,290.562075 | 41.904684 | 34.892654 | 34.892654 | 26.323044 | 20.063011 | 20.063011 | 16.60296 | 16.60296 | 10.972281 | 10.972281 | 7.94737 | 7.94737 | -2.31 | 389,801,798,897.0432 | 48.061284 | 22.168362 | 13.364353 | 332.156388 | 63.278597 | 36.303077 | 18.68402 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 51.999029 | 65.461917 | 32.793084 | 42.982494 | 67.967762 | 18.224771 | 0 | 4.89991 | 17.753718 | 178.674521 | 21.205142 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 150.018541 | 47.541652 | 17.753718 | 93.411912 | 24.30408 | 0 | 0 | 0 | 199.98 | 109.539947 | 34.809721 | 0 | 37.519099 | 12.841643 | 6.286161 | 7.109798 | 57.994526 | 33.770969 | 0 | 33.158041 | 42.603088 | 0 | 39.463371 | 45.923591 | -1.485642 | -2.016181 | -0.75396 | -3.2208 | 12.529954 | 4.873245 | 0.829268 | 56 | 4 | 15 | 0 | 3 | 3 | 0 | 0 | 0 | 15 | 4 | 15 | 12 | 0 | 2 | 2 | 3 | 2.8327 | 204.9212 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
|
3,833 | 12.895569 | 12.895569 | 0.031807 | -1.485057 | 0.175832 | 785.969 | 718.433 | 785.456156 | 316 | 0 | 0.308294 | -0.462256 | 0.462256 | 0.308294 | 1.036364 | 1.727273 | 2.327273 | 16.736077 | 9.822185 | 2.523734 | -2.499922 | 2.372723 | -2.655445 | 5.701701 | -0.343955 | 3.062909 | 1.900824 | 1,274.067257 | 41.197577 | 34.185547 | 34.185547 | 25.78504 | 19.525006 | 19.525006 | 16.383321 | 16.383321 | 10.620492 | 10.620492 | 7.775728 | 7.775728 | -2.31 | 226,935,063,461.73447 | 47.067964 | 21.449246 | 13.373476 | 325.791446 | 63.278597 | 36.303077 | 18.68402 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 45.075292 | 65.964833 | 32.793084 | 42.982494 | 67.967762 | 18.224771 | 0 | 4.89991 | 17.753718 | 172.253699 | 21.205142 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 150.018541 | 47.541652 | 17.753718 | 86.99109 | 24.30408 | 0 | 0 | 0 | 199.98 | 109.539947 | 34.809721 | 0 | 37.519099 | 6.420822 | 6.286161 | 7.109798 | 64.918263 | 26.847232 | 0 | 33.158041 | 42.370233 | 0 | 39.257001 | 45.764949 | -1.485057 | -2.033377 | -0.753487 | -3.92446 | 12.358894 | 4.86197 | 0.825 | 55 | 4 | 15 | 0 | 3 | 3 | 0 | 0 | 0 | 15 | 4 | 15 | 11 | 0 | 2 | 2 | 3 | 2.4426 | 200.3042 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
|
3,834 | 12.805966 | 12.805966 | 0.182737 | -3.701965 | 0.474642 | 456.995 | 431.795 | 456.127441 | 162 | 0 | 0.261404 | -0.496767 | 0.496767 | 0.261404 | 1 | 1.677419 | 2.354839 | 35.495692 | 10.146107 | 2.160854 | -2.18031 | 2.224913 | -2.198637 | 7.923363 | 0.36436 | 2.762082 | 1.667097 | 1,128.245821 | 22.269374 | 17.455289 | 19.027714 | 14.869342 | 9.7265 | 11.587628 | 7.088845 | 9.207683 | 4.669072 | 6.302458 | 3.014283 | 4.241161 | -2.8 | 7,984,981.252404 | 22.875628 | 10.484472 | 6.58916 | 188.532924 | 4.736863 | 5.749512 | 0 | 0 | 10.023291 | 0 | 9.622005 | 8.417797 | 0 | 0 | 54.084815 | 60.639144 | 18.112146 | 17.692667 | 13.15466 | 33.387637 | 0 | 4.89991 | 0 | 11.44024 | 25.424321 | 95.021961 | 0 | 5.749512 | 9.458958 | 5.687386 | 5.749512 | 11.60094 | 34.019933 | 16.568048 | 0 | 11.126903 | 83.767908 | 5.022633 | 6.07602 | 0 | 58.64 | 10.023291 | 8.417797 | 0 | 4.895483 | 29.549044 | 11.126903 | 12.132734 | 25.308899 | 55.588262 | 15.698025 | 16.337803 | 33.415831 | 5.913061 | 2.286836 | 0.711081 | 2.527111 | 0.604287 | 21.347862 | 4.095732 | 1.300054 | -0.174077 | 0.166667 | 31 | 1 | 5 | 0 | 0 | 0 | 3 | 0 | 3 | 4 | 1 | 7 | 9 | 0 | 0 | 0 | 3 | 5.2946 | 127.0645 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)OC
|
3,835 | 13.453049 | 13.453049 | 0.05004 | -3.881571 | 0.413665 | 501.048 | 471.816 | 500.153656 | 180 | 0 | 0.26391 | -0.496767 | 0.496767 | 0.26391 | 1 | 1.676471 | 2.323529 | 35.495692 | 10.135321 | 2.261885 | -2.271366 | 2.283803 | -2.345387 | 7.924366 | 0.306148 | 2.840345 | 1.80489 | 1,196.230087 | 24.553831 | 19.263929 | 20.836355 | 16.344904 | 10.811013 | 12.62904 | 7.755692 | 10.054438 | 5.248482 | 7.327889 | 3.521674 | 5.141234 | -2.84 | 34,054,367.321061 | 25.776923 | 12.035795 | 6.606881 | 206.267014 | 9.84339 | 5.749512 | 0 | 0 | 10.023291 | 0 | 9.205126 | 8.417797 | 0 | 0 | 54.084815 | 60.639144 | 18.112146 | 30.844306 | 18.261187 | 33.387637 | 0 | 4.89991 | 0 | 11.44024 | 38.15908 | 95.021961 | 0 | 5.749512 | 9.042079 | 5.687386 | 5.749512 | 11.60094 | 52.278098 | 16.568048 | 0 | 11.126903 | 83.767908 | 5.022633 | 6.07602 | 0 | 70.08 | 10.023291 | 13.524324 | 0 | 18.047122 | 29.549044 | 11.126903 | 23.547748 | 24.265468 | 55.597915 | 4.89991 | 16.337803 | 33.309103 | 5.933568 | 2.220697 | 10.347897 | 2.439106 | 0.570683 | 21.180541 | 4.065849 | 0.845566 | -0.385234 | 0.230769 | 34 | 1 | 6 | 0 | 0 | 0 | 3 | 0 | 3 | 5 | 1 | 8 | 11 | 0 | 0 | 0 | 3 | 4.6814 | 137.8736 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC
|
3,836 | 14.330286 | 14.330286 | 0.014396 | -4.1944 | 0.176874 | 721.861 | 686.581 | 721.202876 | 260 | 0 | 0.339338 | -0.378955 | 0.378955 | 0.339338 | 0.72549 | 1.313725 | 1.941176 | 32.240282 | 10.040778 | 2.37002 | -2.386714 | 2.291675 | -2.55511 | 7.890365 | -0.134897 | 3.165421 | 1.155206 | 2,408.928192 | 35.589 | 27.739294 | 29.372287 | 24.61416 | 16.374666 | 19.222977 | 12.276381 | 15.757048 | 9.20284 | 12.433925 | 6.433153 | 9.112194 | -5.37 | 342,580,796,476.13605 | 34.09573 | 14.097371 | 7.001496 | 296.468763 | 13.982905 | 16.686836 | 0 | 15.930471 | 0 | 10.118127 | 14.762494 | 8.417797 | 12.723013 | 0 | 54.597304 | 60.51521 | 85.246355 | 4.895483 | 25.813217 | 53.280881 | 0 | 19.173083 | 0 | 22.253629 | 38.126607 | 133.479066 | 0 | 5.749512 | 9.082995 | 5.687386 | 5.749512 | 0 | 81.184395 | 31.356777 | 0 | 5.563451 | 137.706581 | 0 | 21.544897 | 0 | 130.08 | 26.183259 | 21.630131 | 0 | 27.86848 | 53.287374 | 9.992602 | 43.706827 | 65.824533 | 30.331835 | 14.867867 | 4.183085 | 61.831526 | 0 | 26.524219 | 2.319923 | 1.689349 | -0.236944 | 28.296415 | 6.287339 | 2.047427 | -6.925921 | 0.184211 | 51 | 0 | 11 | 0 | 1 | 1 | 4 | 2 | 6 | 9 | 0 | 13 | 10 | 0 | 1 | 1 | 7 | 5.1313 | 195.4176 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
|
3,837 | 13.662336 | 13.662336 | 0.151099 | -1.636473 | 0.215578 | 667.854 | 626.526 | 667.249826 | 246 | 0 | 0.258112 | -0.483131 | 0.483131 | 0.258112 | 1.086957 | 1.847826 | 2.565217 | 32.167661 | 9.989707 | 2.407726 | -2.31671 | 2.250575 | -2.593267 | 7.991472 | -0.146678 | 3.52572 | 1.457616 | 1,513.913512 | 33.269009 | 26.395167 | 28.02816 | 21.962547 | 14.930144 | 17.478692 | 12.029682 | 13.940146 | 7.211025 | 8.889877 | 5.012471 | 6.744383 | -3.81 | 12,345,014,041.89432 | 35.051647 | 16.147045 | 9.599047 | 277.162444 | 30.693666 | 17.833193 | 12.710848 | 11.814359 | 11.814359 | 0 | 24.162127 | 0 | 11.761885 | 11.761885 | 42.464569 | 51.143988 | 40.210768 | 11.918629 | 29.021539 | 57.924937 | 0 | 25.834254 | 0 | 56.960447 | 30.245147 | 72.554442 | 0 | 5.749512 | 20.687229 | 0 | 5.749512 | 23.52377 | 98.632695 | 25.59897 | 0 | 26.334663 | 66.990991 | 0 | 10.772448 | 0 | 149.96 | 47.489953 | 24.284676 | 0 | 30.564525 | 11.502365 | 16.3359 | 28.42368 | 36.848558 | 57.169414 | 20.934344 | 4.736863 | 5.782946 | 2.78457 | 58.666271 | 21.539806 | 0.302716 | -0.602431 | 13.690483 | 3.666128 | 5.252845 | 0 | 0.424242 | 46 | 4 | 11 | 0 | 1 | 1 | 2 | 1 | 3 | 9 | 4 | 13 | 13 | 0 | 1 | 1 | 4 | 2.366 | 181.4889 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O
|
3,838 | 10.577593 | 10.577593 | 0.141481 | -0.546019 | 0.571034 | 142.11 | 136.062 | 142.026609 | 54 | 0 | 0.226354 | -0.501988 | 0.501988 | 0.226354 | 1.6 | 2.3 | 2.8 | 16.364841 | 10.370775 | 1.977536 | -1.919971 | 2.014312 | -1.988382 | 5.143583 | 0.240965 | 1.949054 | 3.172371 | 275.32146 | 7.560478 | 5.072731 | 5.072731 | 4.736382 | 2.653364 | 2.653364 | 1.753958 | 1.753958 | 1.022301 | 1.022301 | 0.52667 | 0.52667 | -1.29 | 192.956338 | 6.824811 | 2.531545 | 1.163911 | 56.351152 | 14.630206 | 18.630292 | 5.749512 | 5.42879 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 0 | 14.630206 | 0 | 0 | 0 | 0 | 6.606882 | 0 | 28.313105 | 0 | 5.749512 | 5.42879 | 0 | 5.749512 | 0 | 10.213055 | 6.606882 | 0 | 5.760247 | 21.541218 | 0 | 0 | 0 | 70.67 | 11.178302 | 4.794537 | 0 | 12.367129 | 0 | 12.32953 | 0 | 0 | 0 | 4.417151 | 10.213055 | 4.588009 | 0 | 10.577593 | 17.09 | -0.546019 | -0.305556 | 1.037037 | 0.896713 | -0.337778 | 0 | 0.166667 | 10 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 2 | 4 | 1 | 0 | 0 | 0 | 1 | -0.1623 | 32.5656 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(OC=C(C1=O)O)CO
|
3,839 | 10.633148 | 10.633148 | 0.162222 | -0.466019 | 0.567607 | 141.126 | 134.07 | 141.042593 | 54 | 0 | 0.226313 | -0.501988 | 0.501988 | 0.226313 | 1.7 | 2.4 | 2.9 | 16.349933 | 10.359074 | 1.971904 | -1.925318 | 2.007503 | -2.030785 | 5.14598 | 0.413553 | 1.949054 | 3.172371 | 278.566572 | 7.560478 | 5.202868 | 5.202868 | 4.736382 | 2.745384 | 2.745384 | 1.799968 | 1.799968 | 1.067649 | 1.067649 | 0.550796 | 0.550796 | -1.29 | 192.956338 | 6.824811 | 2.531545 | 1.163911 | 56.896809 | 15.257346 | 12.02341 | 5.749512 | 5.42879 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 6.544756 | 9.523678 | 0 | 0 | 0 | 5.733667 | 6.544756 | 0 | 28.313105 | 0 | 5.749512 | 11.162458 | 0 | 5.749512 | 0 | 5.106527 | 6.544756 | 0 | 5.760247 | 21.541218 | 0 | 0 | 0 | 76.46 | 11.178302 | 4.794537 | 0 | 6.544756 | 5.760247 | 12.32953 | 0 | 0 | 0 | 0 | 15.257346 | 4.713009 | 0 | 10.633148 | 8.692159 | 4.688489 | -0.027778 | 1.162037 | 0.976713 | 0.162222 | 0 | 0.166667 | 10 | 3 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 2 | 4 | 1 | 0 | 0 | 0 | 1 | -0.1959 | 34.5342 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(OC=C(C1=O)O)CN
|
3,840 | 12.491364 | 12.491364 | 0.010211 | -0.207034 | 0.097293 | 768.907 | 720.523 | 768.341066 | 294 | 0 | 0.139241 | -0.507457 | 0.507457 | 0.139241 | 0.596491 | 1.140351 | 1.684211 | 16.471946 | 9.809519 | 2.32661 | -2.320517 | 2.559282 | -2.358636 | 6.147755 | 0.401673 | 3.138436 | 1.547258 | 2,717.136419 | 40.772409 | 33.673093 | 33.673093 | 27.161544 | 19.177439 | 19.177439 | 15.701366 | 15.701366 | 11.651118 | 11.651118 | 9.488076 | 9.488076 | -6.13 | 3,307,106,551,655.9805 | 37.777526 | 13.809347 | 5.841402 | 331.185473 | 45.060014 | 45.996095 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 12.132734 | 128.869059 | 51.678991 | 43.707133 | 39.743226 | 27.256582 | 0 | 5.316789 | 4.992405 | 72.509589 | 21.329393 | 81.911645 | 0 | 79.376804 | 19.527377 | 0 | 45.996095 | 0 | 64.657396 | 12.841643 | 13.847474 | 67.117499 | 53.523341 | 0 | 54.925606 | 0 | 153.23 | 0 | 25.532637 | 0 | 57.999985 | 79.452333 | 33.528942 | 20.285962 | 25.308899 | 58.884154 | 12.240526 | 19.202994 | 17.95746 | 0 | 4.844083 | 65.299151 | 8.158166 | 0.758416 | 14.023386 | 1.13918 | 11.855671 | 4.631153 | 0.297872 | 57 | 6 | 10 | 0 | 2 | 2 | 6 | 0 | 6 | 10 | 6 | 10 | 6 | 0 | 0 | 0 | 8 | 9.51344 | 225.3097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 6 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C(C=C8CC(N=C(C8=C7OC)C)C)O)O
|
3,841 | 13.651865 | 13.651865 | 0.026824 | -1.386756 | 0.333432 | 495.535 | 470.335 | 495.179421 | 186 | 0 | 0.342943 | -0.466733 | 0.466733 | 0.342943 | 1 | 1.675676 | 2.378378 | 16.623533 | 9.880008 | 2.668256 | -2.396716 | 2.585052 | -2.571084 | 6.305924 | -0.209641 | 3.584723 | 1.719443 | 1,883.316451 | 25.429992 | 20.993248 | 20.993248 | 17.875176 | 12.456156 | 12.456156 | 10.483922 | 10.483922 | 8.974211 | 8.974211 | 7.438884 | 7.438884 | -3.88 | 611,970,681.262884 | 21.228512 | 6.510993 | 2.08852 | 211.416708 | 28.244698 | 6.227901 | 5.724986 | 5.601051 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 36.398202 | 24.619923 | 48.667944 | 34.740052 | 23.799663 | 55.488185 | 0 | 14.034109 | 0 | 37.443253 | 21.267267 | 59.65784 | 0 | 0 | 0 | 0 | 0 | 0 | 52.778912 | 31.274868 | 0 | 35.4939 | 48.530937 | 0 | 43.6117 | 0 | 74.93 | 23.523243 | 9.589074 | 0 | 12.328001 | 6.544756 | 54.738603 | 7.109798 | 12.009707 | 44.303245 | 27.333301 | 14.210589 | 22.665291 | 0 | 28.970551 | 3.973458 | 2.950865 | -0.447104 | 16.247809 | -0.250616 | 2.436321 | 4.786758 | 0.310345 | 37 | 0 | 8 | 0 | 3 | 3 | 3 | 2 | 5 | 7 | 0 | 8 | 2 | 0 | 1 | 1 | 8 | 4.6514 | 138.3865 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 13 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
|
3,842 | 13.79408 | 13.79408 | 0.029553 | -1.930938 | 0.217063 | 537.616 | 506.368 | 537.226371 | 204 | 0 | 0.342964 | -0.463419 | 0.463419 | 0.342964 | 1.05 | 1.775 | 2.55 | 16.592328 | 9.883931 | 2.655625 | -2.374824 | 2.573307 | -2.561068 | 6.306206 | -0.204488 | 3.651115 | 1.470254 | 1,918.530076 | 27.388176 | 22.620534 | 22.620534 | 19.403832 | 14.271429 | 14.271429 | 11.539517 | 11.539517 | 9.402321 | 9.402321 | 7.534978 | 7.534978 | -3.88 | 2,729,881,940.075203 | 23.960686 | 8.083307 | 2.728523 | 229.982252 | 29.031241 | 6.227901 | 5.724986 | 5.601051 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 62.584404 | 31.040744 | 34.510475 | 34.237136 | 24.169328 | 55.488185 | 0 | 14.450988 | 0 | 70.050276 | 6.606882 | 59.65784 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 38.325144 | 26.538005 | 0 | 68.100924 | 48.530937 | 0 | 43.6117 | 0 | 94.72 | 23.523243 | 14.695602 | 0 | 18.934883 | 12.108208 | 74.858438 | 0 | 6.923737 | 53.098036 | 16.807625 | 9.473726 | 16.659279 | 0 | 27.138875 | 19.175639 | 1.751072 | -0.740356 | 15.954508 | 3.279528 | 4.614789 | 0 | 0.375 | 40 | 2 | 8 | 0 | 3 | 3 | 3 | 2 | 5 | 7 | 2 | 8 | 6 | 0 | 1 | 1 | 8 | 5.6056 | 152.054 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 13 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O
|
3,843 | 11.420648 | 11.420648 | 0.089167 | -1.131618 | 0.708219 | 189.17 | 182.114 | 189.042593 | 70 | 0 | 0.351953 | -0.476565 | 0.476565 | 0.351953 | 1.285714 | 2 | 2.714286 | 16.366439 | 10.169614 | 2.058022 | -1.98329 | 2.062662 | -2.086039 | 5.89032 | 0.069058 | 2.174252 | 2.856132 | 556.540821 | 10.129392 | 7.150462 | 7.150462 | 6.681541 | 4.036556 | 4.036556 | 2.898 | 2.898 | 1.967702 | 1.967702 | 1.312202 | 1.312202 | -2.1 | 1,815.500437 | 8.496118 | 2.990703 | 1.264784 | 78.814936 | 10.090506 | 5.693928 | 5.42879 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 12.132734 | 12.132734 | 16.969292 | 0 | 9.901065 | 16.87223 | 0 | 4.983979 | 0 | 0 | 0 | 46.249091 | 0 | 0 | 5.42879 | 0 | 0 | 0 | 16.059811 | 0 | 0 | 10.488465 | 35.126373 | 0 | 10.902925 | 0 | 70.16 | 5.969305 | 9.589074 | 0 | 11.122718 | 10.902925 | 6.066367 | 0 | 24.265468 | 0 | 4.983979 | 5.106527 | 0 | 0 | 24.714892 | 9.196275 | 0.169306 | -1.131618 | 7.884479 | 0 | 0 | 0 | 0 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 4 | 1 | 0 | 0 | 0 | 2 | 1.2263 | 51.528 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
|
3,844 | 13.322544 | 13.322544 | 0.059147 | -0.140248 | 0.380145 | 452.518 | 428.326 | 452.196074 | 170 | 0 | 0.261333 | -0.507938 | 0.507938 | 0.261333 | 1 | 1.794118 | 2.529412 | 16.254805 | 9.980446 | 2.135484 | -2.142835 | 2.295055 | -2.256936 | 5.804365 | 0.475706 | 3.404786 | 1.507919 | 1,490.816867 | 23.492989 | 18.77081 | 18.77081 | 16.635362 | 11.283778 | 11.283778 | 8.202252 | 8.202252 | 5.889654 | 5.889654 | 4.121659 | 4.121659 | -4.33 | 99,579,966.661631 | 21.512293 | 9.266662 | 4.173699 | 195.487549 | 5.106527 | 11.573916 | 0 | 5.824404 | 5.559267 | 0 | 9.361637 | 4.983979 | 5.213385 | 10.197364 | 61.875495 | 46.523662 | 11.984273 | 17.447681 | 5.106527 | 10.902925 | 0 | 30.175212 | 0 | 32.730958 | 0 | 88.471698 | 0 | 28.264271 | 5.559267 | 0 | 5.749512 | 0 | 35.281739 | 12.965578 | 0 | 31.153236 | 71.524575 | 0 | 33.417684 | 0 | 109.58 | 0 | 9.901065 | 0 | 11.308779 | 23.272086 | 47.340675 | 6.066367 | 16.699834 | 48.530937 | 27.547871 | 4.983979 | 1.721924 | 0 | 18.067643 | 24.697787 | 4.363906 | 1.359011 | 20.753579 | 2.679087 | 2.52373 | 0 | 0.192308 | 34 | 2 | 8 | 0 | 0 | 0 | 3 | 2 | 5 | 7 | 2 | 8 | 7 | 0 | 0 | 0 | 5 | 4.3401 | 130.4315 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CCCCC1=NC2=C(C=C(C=C2)O)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
|
3,845 | 10.261765 | 10.261765 | 0.081101 | -1.068577 | 0.515834 | 187.195 | 174.091 | 187.084458 | 74 | 0 | 0.33045 | -0.480086 | 0.480086 | 0.33045 | 1.384615 | 1.923077 | 2.307692 | 16.369865 | 10.06943 | 2.112191 | -2.04588 | 2.061109 | -2.293031 | 5.851628 | -0.138262 | 2.030106 | 3.623442 | 224.183916 | 10.430721 | 7.194051 | 7.194051 | 5.947265 | 3.842825 | 3.842825 | 2.745665 | 2.745665 | 1.613331 | 1.613331 | 0.765772 | 0.765772 | -1.36 | 487.225327 | 11.64 | 5.314556 | 4.971357 | 75.855645 | 15.946722 | 6.041841 | 0 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 6.578936 | 19.262465 | 5.573105 | 0 | 19.802129 | 11.938611 | 0 | 0 | 5.733667 | 25.304306 | 0 | 12.15204 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 28.193506 | 9.589074 | 0 | 19.262465 | 12.15204 | 0 | 0 | 0 | 100.62 | 17.980451 | 9.589074 | 0 | 18.414748 | 6.420822 | 0 | 0 | 0 | 0 | 6.578936 | 15.946722 | 0 | 0 | 20.506889 | 16.801968 | 5.283271 | -2.120524 | -0.91519 | 0.968796 | 3.308122 | 0 | 0.5 | 13 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 6 | 0 | 0 | 0 | 0 | 0.2094 | 46.238 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(CCCC(C(=O)O)N)C(=O)O
|
3,846 | 10.253642 | 10.253642 | 0.16287 | -1.298704 | 0.693598 | 166.176 | 156.096 | 166.062994 | 64 | 0 | 0.332367 | -0.479319 | 0.479319 | 0.332367 | 1.333333 | 1.916667 | 2.416667 | 16.399202 | 10.092014 | 2.121049 | -2.034384 | 2.020044 | -2.212967 | 5.718205 | -0.145995 | 2.057052 | 2.584604 | 255.735975 | 8.974691 | 6.473884 | 6.473884 | 5.698377 | 3.64709 | 3.64709 | 2.543758 | 2.543758 | 1.556936 | 1.556936 | 0.924664 | 0.924664 | -1.35 | 526.605419 | 8.743897 | 3.875201 | 2.358651 | 70.276219 | 10.213055 | 0 | 6.103966 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 30.331835 | 5.563451 | 6.420822 | 0 | 15.007592 | 5.969305 | 0 | 0 | 0 | 12.524788 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 11.215359 | 0 | 5.563451 | 30.331835 | 0 | 0 | 0 | 57.53 | 12.073272 | 4.794537 | 0 | 6.420822 | 0 | 5.563451 | 0 | 12.132734 | 18.199101 | 0 | 10.213055 | 0 | 0 | 10.253642 | 17.373648 | 0.826296 | -1.181618 | 9.030531 | -1.135833 | 0 | 0 | 0.222222 | 12 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 3 | 0 | 0 | 0 | 1 | 0.6746 | 43.7886 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)CC(C(=O)O)O
|
3,847 | 14.07499 | 14.07499 | 0.011943 | -1.143818 | 0.142276 | 672.867 | 620.451 | 672.388685 | 264 | 0 | 0.407472 | -0.443831 | 0.443831 | 0.407472 | 0.673469 | 1.142857 | 1.612245 | 16.566864 | 9.879456 | 2.328354 | -2.297686 | 2.203578 | -2.548624 | 5.918576 | -0.13317 | 3.03387 | 1.846593 | 1,477.618104 | 35.976116 | 29.225695 | 29.225695 | 23.1954 | 16.892153 | 16.892153 | 13.97613 | 13.97613 | 7.969431 | 7.969431 | 5.585024 | 5.585024 | -4.7 | 24,162,550,952.38228 | 38.745167 | 18.739012 | 14.128999 | 289.752721 | 31.527424 | 17.684732 | 0 | 17.721539 | 0 | 6.09324 | 14.383612 | 4.794537 | 0 | 0 | 104.84298 | 69.062759 | 12.338728 | 12.145807 | 29.021539 | 23.814779 | 0 | 15.950366 | 17.56948 | 96.553334 | 0 | 107.685861 | 0 | 0 | 21.684033 | 4.794537 | 0 | 0 | 58.751846 | 38.382939 | 11.835812 | 64.150684 | 90.995506 | 0 | 0 | 0 | 159.85 | 59.563225 | 24.284676 | 0 | 25.180371 | 12.841643 | 16.690354 | 0 | 20.771212 | 104.84298 | 15.950366 | 10.47053 | 5.488149 | 0 | 52.887934 | 20.127271 | 7.512778 | -2.370577 | 25.364375 | -0.730998 | 9.137735 | 0 | 0.435897 | 49 | 6 | 10 | 0 | 0 | 0 | 3 | 0 | 3 | 6 | 5 | 10 | 17 | 0 | 0 | 0 | 3 | 4.476 | 190.2203 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
|
3,848 | 14.284383 | 14.284383 | 0.025542 | -2.570717 | 0.17321 | 808.019 | 738.467 | 807.476891 | 324 | 0 | 0.328979 | -0.455931 | 0.455931 | 0.328979 | 0.912281 | 1.561404 | 2.192982 | 16.662647 | 9.810193 | 2.564751 | -2.467109 | 2.391633 | -2.642439 | 6.387417 | -0.302485 | 3.199707 | 1.786504 | 1,465.713565 | 42.352278 | 35.426081 | 35.426081 | 26.910578 | 20.895073 | 20.895073 | 17.16617 | 17.16617 | 13.175824 | 13.175824 | 9.310252 | 9.310252 | -2.56 | 1,178,887,529,730.8164 | 47.121831 | 20.610825 | 10.797238 | 337.814872 | 49.010334 | 24.033019 | 0 | 5.787111 | 11.690425 | 5.969305 | 14.383612 | 4.794537 | 0 | 0 | 39.846989 | 94.61689 | 52.048689 | 36.623798 | 63.288573 | 23.442975 | 0 | 4.89991 | 29.58953 | 166.411323 | 27.874149 | 23.298249 | 0 | 0 | 0 | 0 | 0 | 0 | 137.303826 | 42.862464 | 29.58953 | 105.750639 | 23.298249 | 0 | 0 | 0 | 198.59 | 95.888071 | 39.604258 | 0 | 50.03316 | 49.671139 | 4.89991 | 14.219595 | 40.880766 | 19.923495 | 0 | 23.684315 | 29.557789 | 0 | 57.670727 | 45.564838 | 1.185886 | -8.590169 | -1.162088 | 0.618347 | 10.581226 | 4.49011 | 0.813953 | 57 | 4 | 14 | 1 | 3 | 4 | 0 | 0 | 0 | 13 | 4 | 14 | 6 | 1 | 2 | 3 | 4 | 3.4437 | 209.4592 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)O)C
|
3,849 | 4.033771 | 4.033771 | 0.391523 | 0.391523 | 0.431689 | 508.447 | 479.215 | 508.137547 | 154 | 0 | 0.03609 | -0.308012 | 0.308012 | 0.03609 | 0.8 | 1.366667 | 1.966667 | 126.912704 | 9.702343 | 2.456883 | -2.539047 | 2.416852 | -2.639792 | 14.111932 | 0.004658 | 2.813915 | 1.498609 | 911.366679 | 20.338288 | 17.253017 | 19.410515 | 14.809663 | 11.117983 | 12.196732 | 8.661123 | 9.823314 | 7.016603 | 8.068989 | 5.565356 | 6.143451 | -1.69 | 14,929,509.217732 | 20.22597 | 9.208211 | 4.075192 | 193.389942 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 78.862772 | 77.196654 | 28.116526 | 0 | 0 | 22.590871 | 0 | 10.216698 | 5.917906 | 37.387987 | 13.089513 | 105.189676 | 0 | 0 | 5.316789 | 0 | 0 | 22.590871 | 30.073104 | 6.544756 | 9.488088 | 35.449904 | 84.929139 | 0 | 0 | 0 | 15.27 | 0 | 0 | 0 | 0 | 18.001588 | 12.462662 | 46.191693 | 0 | 0 | 117.736708 | 0 | 1.350087 | 2.464825 | 2.762196 | 4.033771 | 4.272178 | 1.151984 | 32.050515 | 2.631643 | 3.402801 | 0 | 0.333333 | 30 | 1 | 2 | 0 | 3 | 3 | 3 | 0 | 3 | 2 | 1 | 3 | 6 | 0 | 3 | 3 | 6 | 5.6757 | 132.5987 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5I
|
3,850 | 13.393251 | 13.393251 | 0.047274 | -3.349628 | 0.157749 | 559.795 | 514.435 | 559.274978 | 212 | 0 | 0.328423 | -0.461443 | 0.461443 | 0.328423 | 1.135135 | 1.783784 | 2.324324 | 32.227717 | 9.990541 | 2.296014 | -2.283342 | 2.13103 | -2.502342 | 7.901843 | -0.152511 | 2.83898 | 3.07872 | 914.146889 | 28.009861 | 22.682902 | 24.393826 | 17.355593 | 12.796742 | 15.489711 | 9.819992 | 12.444893 | 5.971079 | 7.41738 | 3.511477 | 4.304431 | -1.66 | 48,961,347.932518 | 33.368297 | 17.032366 | 14.172743 | 227.50046 | 25.840971 | 21.98306 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 13.212334 | 12.628789 | 0 | 50.600131 | 31.749654 | 37.057882 | 18.463702 | 27.480597 | 34.342527 | 0 | 10.633577 | 11.651574 | 77.290869 | 30.913115 | 35.895287 | 0 | 0 | 16.367245 | 0 | 0 | 12.628789 | 81.540852 | 35.320875 | 5.917906 | 46.100044 | 30.331835 | 0 | 0 | 0 | 136.82 | 39.963512 | 18.006871 | 0 | 43.202967 | 12.29761 | 18.240042 | 0 | 13.847474 | 30.331835 | 37.109841 | 15.207393 | 34.893614 | 4.238927 | 26.051257 | 6.113357 | 6.909079 | -0.637186 | 8.16611 | 0.874627 | 8.378732 | -3.349628 | 0.692308 | 37 | 4 | 9 | 0 | 0 | 0 | 1 | 0 | 1 | 9 | 4 | 11 | 18 | 0 | 0 | 0 | 1 | 1.7468 | 150.4466 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N
|
3,851 | 5.965756 | 5.965756 | 0.79146 | 0.79146 | 0.799906 | 326.831 | 307.679 | 326.129824 | 118 | 0 | 0.137041 | -0.368965 | 0.368965 | 0.137041 | 1.043478 | 1.826087 | 2.608696 | 35.495691 | 10.117624 | 2.193923 | -2.357064 | 2.247076 | -2.454769 | 6.301605 | 0.250033 | 2.996682 | 1.391069 | 743.943183 | 15.648054 | 12.873941 | 13.62987 | 11.292826 | 7.933146 | 8.311111 | 5.955453 | 6.391889 | 4.487743 | 4.739719 | 3.189004 | 3.314992 | -2.04 | 397,479.880544 | 14.545837 | 6.221596 | 3.047987 | 140.595238 | 9.883888 | 5.824404 | 0 | 0 | 0 | 0 | 4.89991 | 4.983979 | 0 | 0 | 11.60094 | 41.961654 | 61.39094 | 0 | 0 | 17.288326 | 0 | 14.867867 | 0 | 6.544756 | 31.078935 | 59.377974 | 0 | 11.387856 | 4.89991 | 5.687386 | 0 | 11.60094 | 41.046892 | 6.544756 | 0 | 5.563451 | 48.79189 | 5.022633 | 11.387856 | 0 | 35.16 | 0 | 0 | 0 | 0 | 0 | 43.57082 | 16.814289 | 0 | 30.592788 | 37.966878 | 11.60094 | 0 | 5.965756 | 12.557196 | 0.79146 | 3.785649 | 0.974352 | 12.289776 | 3.913429 | 5.166826 | 0 | 0.277778 | 23 | 1 | 4 | 0 | 3 | 3 | 1 | 0 | 1 | 3 | 1 | 5 | 3 | 0 | 1 | 1 | 4 | 3.4901 | 94.1517 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCN1CC2=CN=C3C2=CC=CN3)C4=CC=C(C=C4)Cl
|
3,852 | 14.027086 | 14.027086 | 0.000066 | -0.966059 | 0.090498 | 705.871 | 657.487 | 705.3578 | 272 | 0 | 0.306013 | -0.481026 | 0.481026 | 0.306013 | 0.769231 | 1.423077 | 2.076923 | 19.142152 | 9.855729 | 2.310028 | -2.253401 | 2.271244 | -2.468861 | 5.982686 | -0.14295 | 3.455479 | 1.25603 | 1,810.966031 | 37.036594 | 29.893702 | 29.893702 | 25.066591 | 18.181914 | 18.181914 | 14.135915 | 14.135915 | 9.710253 | 9.710253 | 6.820615 | 6.820615 | -5.31 | 319,456,899,577.7412 | 37.933386 | 18.261057 | 10.604407 | 304.99617 | 20.640014 | 11.859062 | 0 | 11.814359 | 5.90718 | 5.969305 | 19.178149 | 4.390415 | 0 | 0 | 93.064701 | 97.028477 | 30.258257 | 5.917906 | 28.675091 | 29.378231 | 0 | 10.216698 | 17.753718 | 71.379823 | 11.861545 | 125.635815 | 0 | 11.126903 | 10.633577 | 10.077801 | 0 | 0 | 46.283879 | 27.34919 | 23.570939 | 73.857296 | 103.12824 | 0 | 11.126903 | 0 | 115.81 | 23.846958 | 28.675091 | 0 | 35.877488 | 57.301829 | 27.817257 | 12.132734 | 29.165378 | 80.577512 | 10.633577 | 0 | 13.437263 | 0 | 54.586995 | 16.169356 | 5.150635 | -3.249425 | 29.956386 | 3.06112 | 5.054336 | 0 | 0.348837 | 52 | 3 | 8 | 0 | 1 | 1 | 4 | 0 | 4 | 4 | 3 | 9 | 18 | 0 | 0 | 0 | 5 | 8.1283 | 200.8807 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)CC(C(=O)NC1=CC=CC=C1)NC(=O)C(CCC2=CC=C(C=C2)C3=CC=C(C=C3)F)CC(CCCCN4CC5=CC=CC=C5C4=O)C(=O)O
|
3,853 | 11.798346 | 11.798346 | 0.094861 | -4.136471 | 0.078848 | 510.717 | 453.261 | 510.391802 | 206 | 0 | 0.471985 | -0.38829 | 0.471985 | 0.38829 | 0.676471 | 1.117647 | 1.558824 | 31.204695 | 10.038573 | 2.235395 | -2.237248 | 2.425792 | -2.369961 | 7.46933 | -0.869966 | 2.756393 | 3.365685 | 486.401523 | 25.547913 | 22.84844 | 23.742867 | 16.161614 | 13.842094 | 15.337539 | 10.643516 | 12.097025 | 5.899072 | 6.883294 | 3.667249 | 4.414614 | -0.01 | 11,123,979.311312 | 33.99 | 22.207738 | 26.592249 | 210.311323 | 19.219833 | 19.255605 | 0 | 0 | 0 | 7.822697 | 9.047494 | 4.565048 | 0 | 0 | 103.236062 | 6.420822 | 6.606882 | 34.35678 | 32.832375 | 7.822697 | 0 | 0 | 0 | 115.76085 | 54.1153 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 74.702236 | 18.349406 | 0 | 109.656883 | 0 | 0 | 0 | 0 | 85.22 | 13.926664 | 14.564987 | 0 | 19.820646 | 17.634669 | 12.841643 | 89.891503 | 0 | 21.143016 | 6.923737 | 13.784357 | 27.644593 | 0 | 9.640009 | 9.861269 | 0 | 0 | 0 | 20.362172 | 3.371554 | 1.759291 | 1 | 34 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 8 | 26 | 0 | 0 | 0 | 0 | 6.4652 | 141.0005 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O
|
3,854 | 11.281916 | 11.281916 | 0.117817 | -4.715039 | 0.165759 | 391.317 | 369.141 | 391.114451 | 146 | 0 | 0.469405 | -0.505699 | 0.505699 | 0.469405 | 1.5 | 2.192308 | 2.769231 | 31.204462 | 10.07918 | 2.198181 | -2.159259 | 2.375516 | -2.344097 | 7.458054 | -0.137766 | 2.550736 | 2.912185 | 691.014614 | 19.742276 | 14.031453 | 14.92588 | 12.152884 | 7.462945 | 8.993242 | 5.14483 | 6.384183 | 3.186183 | 3.651631 | 1.879413 | 2.186673 | -2.01 | 288,944.782958 | 22.031684 | 10.214681 | 7.479738 | 149.250838 | 30.470408 | 11.791353 | 0 | 0 | 0 | 13.792002 | 19.619051 | 4.565048 | 0 | 0 | 0 | 12.999757 | 30.413259 | 25.169772 | 38.620074 | 13.792002 | 0 | 10.300767 | 5.733667 | 26.117216 | 13.151638 | 35.355775 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 7.822697 | 50.146641 | 31.771834 | 6.923737 | 16.820831 | 18.534944 | 0 | 0 | 0 | 184.46 | 26.440725 | 19.57264 | 0 | 42.266738 | 0 | 0 | 25.458681 | 0 | 0 | 14.824514 | 20.257354 | 20.264504 | 0 | 32.793686 | 22.046747 | 5.949147 | -1.409541 | -1.128521 | 3.75071 | 1.420529 | -4.715039 | 0.428571 | 26 | 7 | 11 | 0 | 0 | 0 | 0 | 1 | 1 | 8 | 6 | 12 | 11 | 0 | 0 | 0 | 1 | -0.26328 | 89.8818 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC1=NC=C(C(=C1O)CNC(C=COCCN)C(=O)O)COP(=O)(O)O
|
3,855 | 10.097222 | 10.097222 | 0.81713 | -4.281559 | 0.384345 | 169.073 | 161.009 | 169.014009 | 60 | 0 | 0.32723 | -0.480073 | 0.480073 | 0.32723 | 1.6 | 2 | 2.1 | 31.19089 | 10.375865 | 2.225599 | -2.057703 | 2.338005 | -2.330539 | 7.513968 | -0.137571 | 1.599818 | 3.925818 | 173.731877 | 8.361807 | 4.967158 | 5.861585 | 4.327186 | 2.35679 | 4.154394 | 1.791989 | 3.486506 | 0.751729 | 1.620791 | 0.334324 | 1.002972 | -0.42 | 75.191457 | 9.58 | 3.115046 | 4.458065 | 56.81619 | 20.627018 | 6.041841 | 0 | 0 | 0 | 13.565068 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 6.16191 | 24.252936 | 13.565068 | 0 | 0 | 5.733667 | 6.041841 | 6.16191 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 7.595762 | 33.066407 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 120.85 | 25.768818 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.627018 | 10.097222 | 0 | 26.318102 | 8.076991 | 4.810856 | -1.413588 | -1.48534 | -0.81713 | 0 | -4.281559 | 0.666667 | 10 | 5 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 7 | 3 | 0 | 0 | 0 | 0 | -1.424 | 32.5223 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C(C(=O)O)N)P(=O)(O)O
|
3,856 | 10.776003 | 10.776003 | 0.252454 | -1.084879 | 0.766604 | 208.213 | 196.117 | 208.073559 | 80 | 0 | 0.306922 | -0.481211 | 0.481211 | 0.306922 | 1.133333 | 1.733333 | 2.2 | 16.373585 | 9.963766 | 2.204751 | -2.086954 | 2.120905 | -2.195869 | 5.774902 | -0.147736 | 2.172681 | 2.670147 | 344.865371 | 11.259149 | 8.089239 | 8.089239 | 7.092224 | 4.578424 | 4.578424 | 3.322746 | 3.322746 | 2.095187 | 2.095187 | 1.356186 | 1.356186 | -1.84 | 2,042.32016 | 11.235988 | 5.143129 | 3.80618 | 87.167625 | 10.213055 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 30.331835 | 11.984273 | 0 | 12.338728 | 19.802129 | 11.938611 | 0 | 0 | 5.917906 | 12.841643 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 22.151665 | 16.009896 | 5.917906 | 11.984273 | 30.331835 | 0 | 0 | 0 | 74.6 | 17.856517 | 9.589074 | 0 | 12.841643 | 0 | 5.563451 | 0 | 24.265468 | 6.066367 | 0 | 10.213055 | 0 | 0 | 21.217044 | 17.36758 | 0.839028 | -3.009737 | 9.009992 | -0.090574 | 0 | 0 | 0.272727 | 15 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 4 | 5 | 0 | 0 | 0 | 1 | 1.4046 | 53.5246 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
|
3,857 | 11.632445 | 11.632445 | 0.061806 | -2.653773 | 0.61355 | 236.337 | 216.177 | 236.119464 | 90 | 0 | 0.322914 | -0.479882 | 0.479882 | 0.322914 | 1.533333 | 2.066667 | 2.466667 | 32.224486 | 10.014912 | 2.28228 | -2.189886 | 2.095468 | -2.457094 | 7.91885 | -0.142211 | 2.119495 | 4.207792 | 309.319146 | 12.112884 | 9.284843 | 10.101339 | 6.711143 | 4.975207 | 6.871489 | 4.046256 | 6.486422 | 2.267323 | 4.079054 | 0.963374 | 2.676256 | -0.62 | 1,015.238277 | 14.38 | 5.459965 | 5.736422 | 91.022914 | 10.840195 | 5.538925 | 0 | 0 | 0 | 5.969305 | 9.574115 | 4.208898 | 0 | 0 | 13.344559 | 19.76538 | 21.234719 | 0 | 14.109963 | 15.698317 | 4.779578 | 0 | 5.733667 | 38.648865 | 11.505707 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 32.329364 | 14.523549 | 4.779578 | 33.109939 | 0 | 0 | 0 | 0 | 104.24 | 21.237243 | 9.003436 | 0 | 12.173675 | 5.752854 | 12.841643 | 6.923737 | 0 | 6.923737 | 0 | 15.619773 | 19.162147 | 0 | 10.672965 | 8.735158 | 4.107907 | -0.723071 | 0 | 1.694211 | 3.337789 | -2.653773 | 0.888889 | 15 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 6 | 7 | 0 | 0 | 0 | 0 | 1.02537 | 60.3493 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCS(=N)(=O)CCC(C)(C(=O)O)N
|
3,858 | 12.064646 | 12.064646 | 0.003326 | -1.161806 | 0.26233 | 363.436 | 338.236 | 363.146407 | 138 | 0 | 0.325967 | -0.480086 | 0.480086 | 0.325967 | 1.083333 | 1.666667 | 2.083333 | 32.116868 | 10.042396 | 2.272907 | -2.219156 | 2.037922 | -2.534284 | 7.798561 | -0.1431 | 2.483574 | 4.471598 | 471.426132 | 18.861443 | 13.689812 | 14.58424 | 11.094331 | 7.514731 | 8.147186 | 5.708147 | 6.073295 | 3.300927 | 3.666075 | 1.834021 | 2.091131 | -1.81 | 79,901.545532 | 22.19 | 10.869597 | 8.157556 | 145.312736 | 26.580299 | 18.125522 | 0 | 11.814359 | 0 | 11.938611 | 14.383612 | 4.794537 | 12.628789 | 0 | 13.847474 | 18.759549 | 12.173675 | 0 | 29.391204 | 36.381759 | 0 | 10.633577 | 11.651574 | 51.235462 | 5.752854 | 0 | 0 | 0 | 16.367245 | 0 | 0 | 12.628789 | 57.844401 | 19.178149 | 5.917906 | 33.109939 | 0 | 0 | 0 | 0 | 158.82 | 41.878493 | 19.178149 | 0 | 30.933225 | 0 | 0 | 0 | 13.847474 | 0 | 23.262366 | 15.946722 | 0 | 3.985421 | 45.510021 | 22.50715 | 5.326615 | -3.72389 | -3.079563 | 0.39282 | 3.303648 | 0 | 0.714286 | 24 | 6 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 10 | 11 | 0 | 0 | 0 | 0 | -0.7914 | 89.6504 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
|
3,859 | 5.5975 | 5.5975 | 0.290123 | 0.290123 | 0.557413 | 133.26 | 118.14 | 133.09252 | 50 | 0 | 0.012988 | -0.326934 | 0.326934 | 0.012988 | 1.5 | 2 | 2.125 | 32.116867 | 10.066007 | 2.003435 | -2.089128 | 2.020729 | -2.229348 | 7.798096 | 0.524822 | 1.647869 | 3.098828 | 54.490225 | 6.568914 | 5.593478 | 6.487905 | 3.663902 | 3.029007 | 3.661462 | 2.572203 | 2.937351 | 1.008663 | 1.47768 | 0.680034 | 0.829106 | 0.31 | 42.844591 | 8.31 | 4.214772 | 4.468479 | 57.058919 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.628789 | 0 | 13.847474 | 12.338728 | 11.794694 | 0 | 0 | 12.628789 | 0 | 0 | 11.651574 | 26.310137 | 5.752854 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 12.628789 | 11.794694 | 0 | 5.917906 | 20.268296 | 0 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 11.959747 | 12.173675 | 0 | 0 | 0 | 26.476264 | 5.733667 | 0 | 4.065139 | 0 | 0 | 5.5975 | 1.509444 | 0.290123 | 1.086806 | 4.339877 | 0 | 1 | 8 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 1.2896 | 41.2834 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(CS)N
|
3,860 | 10.77996 | 10.77996 | 0.003148 | -1.135935 | 0.575228 | 198.178 | 188.098 | 198.064057 | 76 | 0 | 0.321837 | -0.503111 | 0.503111 | 0.321837 | 1.642857 | 2.285714 | 2.785714 | 16.367782 | 10.284221 | 2.109864 | -2.089607 | 1.989746 | -2.341849 | 5.724289 | -0.138369 | 2.109223 | 2.829541 | 398.572907 | 10.715178 | 7.251995 | 7.251995 | 6.502908 | 3.879028 | 3.879028 | 2.835853 | 2.835853 | 1.682658 | 1.682658 | 0.931318 | 0.931318 | -1.82 | 1,115.779106 | 10.262102 | 3.925464 | 2.33204 | 79.207251 | 20.513822 | 6.041841 | 5.749512 | 5.42879 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 25.004811 | 0 | 15.007592 | 5.969305 | 0 | 4.5671 | 5.733667 | 12.586597 | 0 | 28.683382 | 0 | 5.749512 | 11.162458 | 0 | 5.749512 | 0 | 26.791301 | 11.339294 | 0 | 0 | 23.254591 | 0 | 0 | 0 | 105.55 | 23.189448 | 9.589074 | 0 | 6.544756 | 0 | 12.263211 | 10.763943 | 0 | 0 | 0 | 15.946722 | 1.342778 | 0 | 21.172904 | 17.534659 | 4.747378 | -1.561779 | 0.084338 | 2.509907 | 0.003148 | 0 | 0.25 | 14 | 4 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 3 | 6 | 3 | 0 | 0 | 0 | 1 | -1.0342 | 47.978 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN(C=C(C1=O)O)CC(C(=O)O)N
|
3,861 | 10.29869 | 10.29869 | 0.494516 | -0.945827 | 0.307895 | 187.243 | 170.107 | 187.132077 | 76 | 0 | 0.319967 | -0.480086 | 0.480086 | 0.319967 | 1.538462 | 2.153846 | 2.615385 | 16.367545 | 10.122154 | 2.089396 | -2.036258 | 1.987735 | -2.292685 | 5.76843 | -0.138216 | 2.022803 | 3.360052 | 187.828161 | 10.267585 | 7.863153 | 7.863153 | 6.036581 | 4.286497 | 4.286497 | 2.963615 | 2.963615 | 1.601644 | 1.601644 | 0.85494 | 0.85494 | -1.1 | 519.860388 | 11.9 | 6.41974 | 7.266972 | 77.824706 | 16.573862 | 6.041841 | 0 | 0 | 0 | 5.969305 | 9.786942 | 0 | 0 | 0 | 0 | 26.186202 | 6.544756 | 5.83562 | 9.901065 | 11.804925 | 0 | 0 | 16.45974 | 32.228043 | 6.544756 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 29.49805 | 4.794537 | 0 | 26.186202 | 4.992405 | 0 | 0 | 0 | 101.7 | 12.011146 | 4.794537 | 0 | 0 | 18.801198 | 12.841643 | 0 | 6.923737 | 0 | 4.992405 | 16.573862 | 0 | 0 | 14.271164 | 8.4542 | 10.612311 | -0.387926 | -0.747266 | 2.091507 | 2.372676 | 0 | 0.75 | 13 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 6 | 0 | 0 | 0 | 0 | -0.0543 | 51.6256 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CC(=NCCCCC(C(=O)O)N)N
|
3,862 | 10.875938 | 10.875938 | 0.247389 | -0.806529 | 0.124439 | 233.228 | 218.108 | 233.112404 | 92 | 0 | 0.322129 | -0.467854 | 0.467854 | 0.322129 | 1.6875 | 2.3125 | 2.8125 | 16.668485 | 10.155443 | 2.118176 | -2.066831 | 1.961888 | -2.360027 | 5.761993 | -0.52494 | 2.213958 | 3.742092 | 279.950751 | 12.552042 | 8.880792 | 8.880792 | 7.468433 | 4.514018 | 4.514018 | 2.907756 | 2.907756 | 1.66516 | 1.66516 | 0.908819 | 0.908819 | -1.9 | 2,233.884105 | 14.1 | 7.399294 | 6.53849 | 91.952049 | 16.204198 | 6.041841 | 5.032314 | 0 | 5.959555 | 5.969305 | 4.794537 | 15.106723 | 0 | 0 | 5.425791 | 12.841643 | 6.544756 | 7.109798 | 14.563714 | 11.92886 | 0 | 5.425791 | 16.45974 | 18.883484 | 13.654554 | 10.114318 | 0 | 0 | 16.893126 | 0 | 0 | 0 | 36.657568 | 9.5314 | 10.114318 | 12.841643 | 4.992405 | 0 | 0 | 0 | 145.87 | 17.04346 | 14.908855 | 0 | 12.504311 | 12.841643 | 0 | 7.109798 | 5.425791 | 0 | 9.729268 | 11.467335 | 4.416662 | 0 | 24.46258 | 9.124704 | 12.290931 | -0.780549 | -0.703797 | 0.859403 | 0.247389 | 1.249342 | 0.714286 | 16 | 5 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 3 | 9 | 6 | 0 | 0 | 0 | 0 | -1.6371 | 55.8449 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N
|
3,863 | 11.759708 | 11.759708 | 0.191915 | -4.768421 | 0.181131 | 423.487 | 385.183 | 423.238589 | 166 | 0 | 0.469166 | -0.479651 | 0.479651 | 0.469166 | 0.857143 | 1.285714 | 1.678571 | 31.204462 | 10.043091 | 2.241959 | -2.145923 | 2.351381 | -2.432764 | 7.458333 | -0.142347 | 2.610979 | 3.598057 | 467.198494 | 21.252866 | 17.1058 | 18.000227 | 13.259037 | 10.481937 | 12.012234 | 7.237321 | 8.476674 | 4.550083 | 5.035504 | 2.916146 | 3.259409 | -0.95 | 657,676.960714 | 27.05 | 16.955085 | 18.415019 | 168.226973 | 20.210139 | 0 | 6.041841 | 5.90718 | 0 | 13.792002 | 9.318284 | 9.359585 | 0 | 0 | 83.973597 | 6.420822 | 6.420822 | 6.606882 | 33.57122 | 19.699182 | 0 | 5.316789 | 0 | 102.857081 | 6.606882 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 7.822697 | 39.418558 | 18.67787 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 133.16 | 32.347905 | 14.154123 | 0 | 6.420822 | 6.420822 | 19.262465 | 57.787395 | 0 | 0 | 16.764273 | 14.893351 | 14.766311 | 0 | 39.955397 | 11.181027 | 0 | -1.850048 | -1.47028 | 15.705634 | 1.452602 | -4.768421 | 0.894737 | 28 | 4 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 9 | 19 | 0 | 0 | 0 | 0 | 4.1464 | 107.8746 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 |
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(=O)O
|
3,864 | 10.374726 | 10.374726 | 0.625 | -1.003519 | 0.6558 | 151.165 | 142.093 | 151.063329 | 58 | 0 | 0.324622 | -0.479831 | 0.479831 | 0.324622 | 1.363636 | 1.909091 | 2.363636 | 16.367579 | 10.095567 | 2.116963 | -2.039017 | 2.077511 | -2.197307 | 5.745823 | -0.138193 | 2.045606 | 2.851178 | 245.528788 | 8.267585 | 5.896914 | 5.896914 | 5.215214 | 3.249098 | 3.249098 | 2.226592 | 2.226592 | 1.424742 | 1.424742 | 0.802952 | 0.802952 | -1.35 | 335.47939 | 7.753627 | 3.163428 | 1.782314 | 64.456934 | 10.840195 | 6.041841 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 30.331835 | 5.563451 | 0 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 6.041841 | 0 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 11.605292 | 30.331835 | 0 | 0 | 0 | 63.32 | 12.011146 | 4.794537 | 0 | 0 | 5.563451 | 0 | 0 | 24.265468 | 6.066367 | 0 | 10.840195 | 0 | 0 | 10.374726 | 8.510429 | 5.963241 | -1.003519 | 7.821789 | 0 | 0 | 0 | 0.125 | 11 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 1 | 0.771 | 41.0062 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)C(C(=O)O)N
|
3,865 | 10.226744 | 10.226744 | 0.207312 | -0.988125 | 0.202022 | 191.256 | 178.152 | 191.072848 | 70 | 0 | 0.319969 | -0.480086 | 0.480086 | 0.319969 | 1.666667 | 2.25 | 2.666667 | 32.116953 | 10.157853 | 2.089014 | -2.02721 | 1.947308 | -2.295004 | 7.963397 | -0.138196 | 1.966328 | 3.439909 | 179.632011 | 9.560478 | 6.60326 | 7.497687 | 5.536581 | 3.510104 | 3.957318 | 2.326879 | 2.785078 | 1.264241 | 1.405662 | 0.628282 | 0.728282 | -0.75 | 312.646102 | 11.25 | 5.844336 | 5.992415 | 76.249888 | 16.573862 | 6.041841 | 5.167652 | 0 | 0 | 5.969305 | 9.786942 | 0 | 0 | 12.628789 | 0 | 12.841643 | 6.544756 | 0 | 9.901065 | 23.765746 | 0 | 0 | 16.45974 | 18.883484 | 6.544756 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 12.628789 | 28.830082 | 4.794537 | 0 | 12.841643 | 4.992405 | 0 | 0 | 0 | 101.7 | 12.011146 | 4.794537 | 0 | 5.167652 | 19.3864 | 0 | 0 | 0 | 0 | 17.621194 | 16.573862 | 0 | 3.743519 | 13.99276 | 8.59722 | 10.370714 | -0.988125 | -0.804313 | 1.008549 | 0.468565 | 0 | 0.666667 | 12 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 6 | 5 | 0 | 0 | 0 | 0 | -0.577 | 50.3206 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C(CC(C(=O)O)N)CN=C(N)S
|
3,866 | 10.336797 | 10.336797 | 0.185185 | -0.978009 | 0.487408 | 159.141 | 150.069 | 159.053158 | 62 | 0 | 0.32022 | -0.48099 | 0.48099 | 0.32022 | 1.272727 | 1.909091 | 2.181818 | 16.37241 | 10.069335 | 2.324927 | -2.003498 | 2.131117 | -2.294898 | 5.772048 | -0.140975 | 2.326922 | 2.46898 | 171.021305 | 8.430721 | 5.779838 | 5.779838 | 5.109061 | 3.299786 | 3.299786 | 2.569935 | 2.569935 | 1.778207 | 1.778207 | 1.111957 | 1.111957 | -1.1 | 346.711354 | 8.00101 | 2.874846 | 1.676077 | 63.019504 | 15.529843 | 6.041841 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 6.420822 | 6.544756 | 5.917906 | 19.802129 | 11.938611 | 0 | 5.316789 | 5.917906 | 12.462662 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 34.738263 | 9.589074 | 5.917906 | 6.420822 | 0 | 0 | 0 | 0 | 86.63 | 23.898357 | 9.589074 | 0 | 12.965578 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 10.213055 | 0 | 0 | 20.651094 | 19.544323 | 0 | -2.452685 | -0.684167 | 0.185185 | 0.25625 | 0 | 0.666667 | 11 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 5 | 2 | 0 | 1 | 1 | 1 | -0.8663 | 35.1693 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(CNC1C(=O)O)C(=O)O
|
3,867 | 11.247552 | 11.247552 | 0.017293 | -0.775115 | 0.596839 | 328.412 | 304.22 | 328.178693 | 128 | 0 | 0.251966 | -0.507122 | 0.507122 | 0.251966 | 1.208333 | 1.916667 | 2.583333 | 16.268185 | 10.032348 | 2.139361 | -2.1779 | 2.216144 | -2.305054 | 5.95213 | 0.099703 | 2.58516 | 1.847302 | 673.567047 | 17.526733 | 13.774849 | 13.774849 | 11.469234 | 8.051626 | 8.051626 | 5.990205 | 5.990205 | 4.039354 | 4.039354 | 2.518861 | 2.518861 | -2.37 | 222,954.572069 | 17.975702 | 8.473168 | 5.07776 | 141.682835 | 21.263511 | 5.749512 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 36.398202 | 43.025018 | 12.586597 | 11.667418 | 15.007592 | 5.90718 | 0 | 5.316789 | 5.733667 | 31.911188 | 6.544756 | 65.221291 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 0 | 28.706832 | 6.420822 | 0 | 40.933417 | 48.530937 | 0 | 0 | 0 | 95.58 | 12.011146 | 15.007592 | 0 | 17.354804 | 12.108208 | 12.841643 | 17.696186 | 6.066367 | 18.199101 | 24.37326 | 5.733667 | 0 | 0 | 11.247552 | 23.126675 | 7.055717 | -0.895022 | 14.883809 | 1.150462 | 2.430807 | 0 | 0.315789 | 24 | 5 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 4 | 5 | 8 | 0 | 0 | 0 | 2 | 2.1354 | 93.8122 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O
|
3,868 | 12.750154 | 12.750154 | 0.308251 | -1.922014 | 0.368123 | 376.431 | 352.239 | 376.130422 | 142 | 0 | 0.326583 | -0.479694 | 0.479694 | 0.326583 | 1.36 | 1.92 | 2.28 | 32.166574 | 9.807625 | 2.600219 | -2.371841 | 2.356443 | -2.640235 | 8.13473 | -0.140362 | 2.742949 | 3.041942 | 568.083126 | 19.52458 | 14.47674 | 15.293237 | 11.445007 | 7.799642 | 8.78524 | 6.470443 | 7.463243 | 4.176185 | 5.276138 | 2.695052 | 3.770362 | -1.65 | 160,229.345716 | 21.392827 | 8.152568 | 4.308309 | 149.094234 | 25.953159 | 6.041841 | 5.538925 | 16.929636 | 0 | 5.969305 | 14.383612 | 4.794537 | 0 | 0 | 32.533097 | 5.917906 | 12.676591 | 18.125839 | 34.497731 | 34.660827 | 0 | 10.633577 | 11.835812 | 51.483648 | 5.752854 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 11.761885 | 67.760076 | 19.178149 | 11.835812 | 27.694949 | 0 | 0 | 0 | 0 | 153.03 | 58.523453 | 29.391204 | 0 | 5.752854 | 11.761885 | 6.923737 | 6.923737 | 13.847474 | 0 | 10.633577 | 5.106527 | 0 | 0.535324 | 46.882572 | 33.830561 | -1.922014 | -4.118147 | -1.313552 | -2.817696 | 5.839619 | 0 | 0.733333 | 25 | 5 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 5 | 10 | 7 | 0 | 1 | 1 | 1 | -1.282 | 89.5948 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
|
3,869 | 9.832316 | 9.832316 | 0.708487 | -1.852297 | 0.20298 | 344.313 | 320.121 | 344.131862 | 138 | 0 | 0.186732 | -0.393579 | 0.393579 | 0.186732 | 0.826087 | 1.391304 | 1.869565 | 16.715169 | 9.982761 | 2.462358 | -2.417761 | 2.243966 | -2.612419 | 4.906102 | -0.327004 | 2.566798 | 2.885103 | 340.968627 | 17.731686 | 12.158892 | 12.158892 | 10.776493 | 6.998764 | 6.998764 | 5.288411 | 5.288411 | 3.623885 | 3.623885 | 2.164319 | 2.164319 | -0.44 | 84,219.204548 | 20.604326 | 9.149998 | 4.775682 | 131.122977 | 55.432472 | 48.831731 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.820646 | 55.432472 | 0 | 0 | 0 | 0 | 55.121758 | 19.820646 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 120.90115 | 9.473726 | 0 | 0 | 0 | 0 | 0 | 0 | 200.53 | 74.942404 | 30.639164 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.793308 | 10.145407 | 0 | 0 | 84.885103 | 0 | 0 | 0 | -15.077138 | -2.453373 | 0 | 1 | 23 | 9 | 11 | 0 | 1 | 1 | 0 | 0 | 0 | 11 | 9 | 11 | 8 | 0 | 1 | 1 | 1 | -5.7612 | 70.8322 | 0 | 9 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
|
3,870 | 9.997826 | 9.997826 | 0.668122 | -2.368857 | 0.237891 | 342.297 | 320.121 | 342.116212 | 136 | 0 | 0.218622 | -0.393567 | 0.393567 | 0.218622 | 0.869565 | 1.478261 | 2 | 16.739841 | 9.986204 | 2.560336 | -2.40681 | 2.332306 | -2.604497 | 4.97511 | -0.318451 | 2.797665 | 2.128188 | 393.203227 | 17.361443 | 12.042576 | 12.042576 | 10.784241 | 7.046446 | 7.046446 | 5.584617 | 5.584617 | 4.04143 | 4.04143 | 2.627594 | 2.627594 | -0.44 | 117,627.817581 | 18.892352 | 7.207281 | 3.358334 | 130.436458 | 55.062808 | 42.727765 | 6.290027 | 5.787111 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.820646 | 55.062808 | 0 | 0 | 0 | 0 | 54.804903 | 19.820646 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 115.477768 | 14.210589 | 0 | 0 | 0 | 0 | 0 | 0 | 189.53 | 74.625548 | 30.639164 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.423644 | 15.31077 | 0 | 0 | 76.507374 | 0 | -2.368857 | 0 | -12.212383 | -2.320238 | 0 | 1 | 23 | 8 | 11 | 0 | 2 | 2 | 0 | 0 | 0 | 11 | 8 | 11 | 5 | 0 | 2 | 2 | 2 | -5.3956 | 68.6414 | 0 | 8 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
|
3,871 | 11.908477 | 11.908477 | 0.042887 | -1.28496 | 0.550852 | 431.558 | 402.326 | 431.187877 | 162 | 0 | 0.232378 | -0.473423 | 0.473423 | 0.232378 | 1.266667 | 2.133333 | 2.933333 | 32.197217 | 10.110577 | 2.109686 | -2.258955 | 2.151945 | -2.286041 | 7.844579 | -0.1179 | 3.242175 | 1.302812 | 832.668008 | 21.020451 | 17.125539 | 17.942035 | 14.686673 | 10.28 | 11.768034 | 7.233487 | 8.69049 | 4.740742 | 5.931399 | 3.262725 | 4.240887 | -2.45 | 8,461,156.950908 | 22.240046 | 12.29211 | 8.119281 | 179.510305 | 14.470802 | 18.119983 | 0 | 11.787168 | 0 | 0 | 13.903345 | 4.983979 | 0 | 0 | 12.496842 | 55.769729 | 36.152292 | 12.016017 | 18.15745 | 16.706749 | 0 | 15.200677 | 0 | 31.560075 | 31.994005 | 60.201214 | 0 | 5.879988 | 10.053652 | 0 | 5.879988 | 0 | 51.993971 | 27.891716 | 0 | 30.586164 | 53.294666 | 0 | 0 | 0 | 84.67 | 10.799569 | 9.003436 | 0 | 17.412887 | 24.791874 | 19.634269 | 31.089079 | 18.329578 | 24.284774 | 15.200677 | 9.154014 | 22.722077 | 0 | 18.544165 | 2.720328 | 1.208974 | 1.169456 | 7.497951 | 10.826875 | 3.984024 | -1.28496 | 0.454545 | 30 | 1 | 7 | 0 | 1 | 1 | 0 | 2 | 2 | 6 | 1 | 8 | 11 | 0 | 1 | 1 | 3 | 2.6606 | 116.4311 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC(=O)CS(=O)CC3=CC=CO3
|
3,872 | 10.426601 | 10.426601 | 0.01283 | -1.643523 | 0.188431 | 504.529 | 468.241 | 504.220677 | 200 | 0 | 0.228725 | -0.504061 | 0.504061 | 0.228725 | 0.914286 | 1.628571 | 2.314286 | 16.728045 | 9.988622 | 2.461315 | -2.410236 | 2.366621 | -2.607186 | 5.506015 | -0.30731 | 2.844723 | 1.692564 | 806.951575 | 25.697942 | 19.76523 | 19.76523 | 16.671142 | 11.710349 | 11.710349 | 8.806514 | 8.806514 | 6.196718 | 6.196718 | 4.0185 | 4.0185 | -1.74 | 43,820,254.293185 | 27.841098 | 12.479504 | 6.529629 | 202.751119 | 59.430007 | 48.477277 | 17.78905 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 19.76538 | 18.90801 | 11.629819 | 20.323561 | 59.430007 | 0 | 0 | 0 | 0 | 87.914842 | 20.323561 | 17.696186 | 0 | 17.248535 | 9.473726 | 0 | 17.248535 | 0 | 111.377071 | 20.63141 | 0 | 31.749654 | 12.132734 | 0 | 0 | 0 | 187.76 | 61.9147 | 35.745692 | 0 | 23.855417 | 11.984273 | 19.262465 | 13.176165 | 6.066367 | 0 | 6.923737 | 23.684315 | 27.187135 | 0 | 0 | 70.867024 | 0.585876 | 0.367306 | 3.002 | -9.638156 | 1.400856 | 1.394627 | 0.73913 | 35 | 7 | 12 | 0 | 2 | 2 | 1 | 0 | 1 | 12 | 7 | 12 | 10 | 0 | 2 | 2 | 3 | -1.2245 | 118.9096 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCC1=C(C(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC)O
|
3,873 | 12.591313 | 12.591313 | 0.016224 | -0.373853 | 0.302058 | 545.544 | 518.328 | 545.168581 | 206 | 0 | 0.30744 | -0.504254 | 0.504254 | 0.30744 | 0.8 | 1.5 | 2.175 | 16.531495 | 9.900055 | 2.340903 | -2.254719 | 2.547599 | -2.130304 | 6.131691 | 0.321181 | 3.320409 | 1.847001 | 1,832.478906 | 28.2918 | 22.577694 | 22.577694 | 19.357636 | 12.458528 | 12.458528 | 9.313359 | 9.313359 | 7.44958 | 7.44958 | 5.753026 | 5.753026 | -4.99 | 1,431,512,561.222343 | 25.296956 | 9.334235 | 3.450315 | 228.353803 | 42.88162 | 11.276948 | 28.747559 | 11.178302 | 0 | 5.946308 | 4.794537 | 0 | 0 | 0 | 6.066367 | 36.249741 | 40.251154 | 41.242916 | 38.31452 | 10.902925 | 0 | 4.5671 | 0 | 12.965578 | 35.548988 | 52.184981 | 0 | 74.15136 | 29.113105 | 0 | 40.443379 | 0 | 50.329142 | 12.965578 | 0 | 5.563451 | 45.609891 | 0 | 44.610906 | 0 | 121.75 | 0 | 15.007592 | 0 | 34.383881 | 52.243941 | 22.384282 | 20.285962 | 45.594861 | 10.633467 | 0 | 28.101466 | 35.699277 | 0 | 12.591313 | 22.23229 | 4.535587 | 1.786926 | 9.847936 | 0.563766 | 0.477436 | 7.598801 | 0.233333 | 40 | 2 | 10 | 1 | 2 | 3 | 2 | 1 | 3 | 10 | 2 | 10 | 6 | 0 | 0 | 0 | 6 | 5.0436 | 147.7616 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 7 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC2=C3C(=C4C5=CC(=C(C(=C5CCN4C3=C(OC2=CC1=O)O)OC)OC)OC)C6=CC(=C(C=C6)O)OC
|
3,874 | 12.526231 | 12.526231 | 0.032393 | -0.363619 | 0.33505 | 515.518 | 490.318 | 515.158017 | 194 | 0 | 0.30744 | -0.50424 | 0.50424 | 0.30744 | 0.815789 | 1.5 | 2.184211 | 16.509303 | 9.906136 | 2.321114 | -2.230353 | 2.524389 | -2.113794 | 6.129972 | 0.332367 | 3.279636 | 1.815758 | 1,763.736237 | 26.71445 | 21.246796 | 21.246796 | 18.39211 | 11.923505 | 11.923505 | 9.006259 | 9.006259 | 7.144613 | 7.144613 | 5.447095 | 5.447095 | -4.79 | 566,244,636.729812 | 23.599144 | 8.654481 | 3.278462 | 216.875316 | 38.144757 | 11.276948 | 28.747559 | 5.42879 | 0 | 5.946308 | 4.794537 | 0 | 0 | 0 | 6.066367 | 47.87956 | 34.687702 | 34.133118 | 33.577658 | 10.902925 | 0 | 4.5671 | 0 | 12.965578 | 28.43919 | 58.251349 | 0 | 68.401848 | 24.376242 | 0 | 34.693867 | 0 | 43.219345 | 12.965578 | 0 | 5.563451 | 51.676258 | 0 | 44.610906 | 0 | 112.52 | 0 | 15.007592 | 0 | 28.634369 | 52.243941 | 22.384282 | 20.285962 | 32.418696 | 22.766201 | 0 | 23.364603 | 29.518128 | 0 | 12.526231 | 22.493325 | 4.83963 | 1.536474 | 11.949884 | 0.666732 | 0.543466 | 6.092795 | 0.206897 | 38 | 2 | 9 | 1 | 2 | 3 | 2 | 1 | 3 | 9 | 2 | 9 | 5 | 0 | 0 | 0 | 6 | 5.035 | 141.2096 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 7 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4CCN3C5=C(OC6=CC(=O)C(=CC6=C25)OC)O)OC)OC)O
|
3,875 | 11.442129 | 11.442129 | 0.057224 | -0.431306 | 0.703862 | 229.261 | 218.173 | 229.052112 | 82 | 0 | 0.351149 | -0.392758 | 0.392758 | 0.351149 | 1.8 | 2.6 | 3.2 | 32.166667 | 10.511606 | 2.266733 | -2.125534 | 2.297016 | -2.28236 | 7.995213 | -0.006287 | 2.656999 | 2.2043 | 408.363522 | 10.836499 | 7.867351 | 8.683847 | 7.202709 | 4.430532 | 5.479287 | 3.07845 | 4.2709 | 2.044409 | 3.15398 | 1.330063 | 2.260751 | -1.05 | 3,818.107942 | 10.46722 | 4.213447 | 2.137866 | 90.06691 | 15.577058 | 17.481762 | 0 | 0 | 0 | 5.689743 | 4.5671 | 4.794537 | 4.983979 | 11.761885 | 0 | 6.066367 | 11.949697 | 6.606882 | 9.84339 | 17.579748 | 0 | 9.551078 | 0 | 11.6639 | 18.093403 | 22.747491 | 0 | 0 | 11.423411 | 5.817863 | 0 | 11.761885 | 32.45334 | 4.736863 | 0 | 6.227901 | 17.057748 | 0 | 0 | 0 | 90.37 | 5.689743 | 4.794537 | 0 | 24.088644 | 5.752854 | 0 | 16.328985 | 12.263211 | 0 | 4.983979 | 15.577058 | 6.786463 | 1.467232 | 15.04457 | 8.875279 | 4.673483 | 0.816765 | 1.543352 | 1.183414 | -0.057224 | 0 | 0.5 | 15 | 3 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 7 | 2 | 7 | 2 | 0 | 1 | 1 | 2 | -0.5941 | 56.3632 | 0 | 1 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(OC(S1)CO)N2C=CC(=NC2=O)N
|
3,876 | 6.025203 | 6.025203 | 0.013334 | 0.013334 | 0.81381 | 256.096 | 249.04 | 255.007851 | 82 | 0 | 0.241599 | -0.381706 | 0.381706 | 0.241599 | 1.0625 | 1.8125 | 2.5 | 35.498261 | 10.139041 | 2.123551 | -2.058758 | 2.334826 | -2.040441 | 6.432896 | 0.999525 | 2.230877 | 2.63255 | 543.417709 | 11.706742 | 7.984321 | 9.496179 | 7.592224 | 4.293759 | 5.049688 | 3.005228 | 3.790393 | 1.936794 | 2.755697 | 1.229708 | 1.619738 | -1.59 | 4,372.519728 | 10.912299 | 4.112336 | 1.867897 | 101.402209 | 11.467335 | 5.693928 | 5.817863 | 5.948339 | 0 | 0 | 0 | 0 | 4.983979 | 10.197364 | 35.334614 | 6.066367 | 5.563451 | 10.045267 | 0 | 34.968082 | 0 | 15.181342 | 0 | 0 | 11.467335 | 28.244368 | 0 | 11.257379 | 11.467335 | 11.766202 | 0 | 23.20188 | 15.181342 | 0 | 0 | 0 | 18.199101 | 10.045267 | 11.257379 | 0 | 90.71 | 0 | 0 | 0 | 11.766202 | 21.302646 | 0 | 0 | 18.199101 | 0 | 15.181342 | 34.669215 | 0 | 11.906493 | 3.800942 | 8.238624 | 11.965103 | 0.176914 | 5.134145 | 0 | 0 | 0 | 0 | 16 | 4 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 2 | 7 | 1 | 0 | 0 | 0 | 2 | 2.0098 | 64.1078 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
|
3,877 | 12.63235 | 12.63235 | 0.004212 | -1.685525 | 0.103994 | 985.127 | 908.519 | 984.492995 | 392 | 0 | 0.330661 | -0.459475 | 0.459475 | 0.330661 | 0.710145 | 1.333333 | 1.927536 | 16.757471 | 9.42215 | 2.707053 | -2.646608 | 2.697567 | -2.666418 | 5.850239 | -0.355007 | 3.84173 | 0.751772 | 1,845.744475 | 49.48167 | 40.525483 | 40.525483 | 32.640979 | 25.343641 | 25.343641 | 22.203555 | 22.203555 | 18.353405 | 18.353405 | 14.59721 | 14.59721 | -1.96 | 1,098,824,271,938,638.8 | 51.923324 | 20.049785 | 9.478306 | 402.326756 | 88.220849 | 55.438613 | 25.160107 | 0 | 0 | 11.938611 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 106.797504 | 37.677213 | 54.935697 | 97.809923 | 11.938611 | 0 | 0 | 34.501605 | 234.492115 | 13.213764 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 188.325247 | 56.957704 | 34.501605 | 112.171461 | 11.649125 | 0 | 0 | 0 | 288.28 | 134.207865 | 50.441294 | 0 | 61.111327 | 25.180371 | 37.677213 | 6.923737 | 26.847232 | 6.923737 | 6.923737 | 47.36863 | 60.059422 | 0 | 24.181791 | 88.075962 | -1.014454 | -0.579811 | 0 | -11.096492 | 10.290248 | 0 | 0.918367 | 69 | 8 | 20 | 4 | 5 | 9 | 0 | 0 | 0 | 20 | 8 | 20 | 11 | 4 | 4 | 8 | 9 | 0.6131 | 234.7914 | 0 | 8 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
|
3,878 | 9.731473 | 9.731473 | 0.236617 | 0.236617 | 0.198772 | 346.555 | 308.251 | 346.28718 | 142 | 0 | 0.118534 | -0.507952 | 0.507952 | 0.118534 | 0.72 | 1.28 | 1.92 | 16.260755 | 10.03577 | 2.016626 | -2.049005 | 2.236191 | -1.870629 | 5.38053 | 0.452167 | 2.608692 | 1.884176 | 465.160636 | 18.16708 | 16.180673 | 16.180673 | 12.236382 | 10.395738 | 10.395738 | 7.147304 | 7.147304 | 4.770995 | 4.770995 | 3.158347 | 3.158347 | -1.44 | 344,623.821735 | 21.602445 | 14.865532 | 11.691464 | 154.534284 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 70.44235 | 62.287482 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 96.81524 | 0 | 35.914593 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 6.420822 | 0 | 95.95787 | 30.351141 | 0 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 5.749512 | 5.749512 | 18.405095 | 83.116227 | 12.132734 | 0 | 19.075777 | 0 | 0 | 0 | 0 | 19.176986 | 0.858914 | 0.53597 | 4.768813 | 22.392872 | 2.266446 | 0 | 0.652174 | 25 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 15 | 0 | 0 | 0 | 1 | 7.2877 | 108.3106 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 |
CCCCCCCCC=CCCCCCCCC1=C(C=CC(=C1)O)O
|
3,879 | 9.360451 | 9.360451 | 0.287566 | 0.287566 | 0.768939 | 319.842 | 309.762 | 319.000467 | 100 | 0 | 0.145264 | -0.29576 | 0.29576 | 0.145264 | 1.45 | 2.3 | 3 | 35.495692 | 10.154354 | 2.26862 | -2.092863 | 2.525372 | -1.929964 | 8.25186 | 1.102684 | 3.121731 | 1.903398 | 688.694621 | 13.949383 | 10.362011 | 12.750933 | 9.792025 | 5.959224 | 8.20244 | 4.156832 | 7.065693 | 2.929055 | 6.194569 | 1.96245 | 5.219301 | -1.35 | 76,997.48633 | 13.624737 | 5.961066 | 2.59392 | 130.19862 | 0 | 11.766261 | 0 | 0 | 0 | 0 | 4.5671 | 4.983979 | 5.261892 | 23.52377 | 29.800041 | 11.629819 | 28.419112 | 10.564489 | 0 | 40.821749 | 5.261892 | 9.551078 | 0 | 5.249938 | 5.752854 | 57.809729 | 0 | 6.069221 | 0 | 0 | 0 | 35.12471 | 15.303932 | 0 | 11.331113 | 10.81339 | 47.223644 | 5.022633 | 5.697039 | 0 | 41.61 | 0 | 5.261892 | 0 | 5.249938 | 5.697039 | 20.576107 | 0 | 46.811877 | 24.265468 | 11.0532 | 11.60094 | 2.777816 | 9.639794 | 3.991789 | 10.433192 | 1.760779 | 0.920248 | 10.144315 | 5.109844 | 0 | 0 | 0.142857 | 20 | 0 | 3 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 6 | 2 | 0 | 1 | 1 | 3 | 4.40748 | 85.298 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=CC=CC=C3Cl
|
3,880 | 10.842924 | 10.842924 | 0.038508 | -0.135558 | 0.432666 | 440.756 | 388.34 | 440.401816 | 182 | 0 | 0.059398 | -0.392562 | 0.392562 | 0.059398 | 0.9375 | 1.625 | 2.28125 | 16.268363 | 9.41499 | 2.66451 | -2.631265 | 2.755328 | -2.556627 | 5.393045 | -0.100274 | 2.931574 | 1.694536 | 812.314861 | 23.742276 | 22.827682 | 22.827682 | 14.738489 | 13.783238 | 13.783238 | 14.183228 | 14.183228 | 12.603489 | 12.603489 | 9.760362 | 9.760362 | -0.56 | 8,335,974.725838 | 24.560972 | 7.725024 | 3.114417 | 199.079218 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 71.261494 | 116.966455 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 38.910764 | 132.625817 | 0 | 22.795334 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 38.910764 | 126.521851 | 22.795334 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 11.518957 | 27.577868 | 12.338728 | 63.360499 | 0 | 11.146209 | 68.389655 | 0 | 0 | 0 | 0 | 10.842924 | 6.695602 | 1.392592 | 0 | 15.000467 | 22.318416 | 0 | 0.870968 | 32 | 1 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 4 | 2 | 0 | 2 | 4 | 8.8692 | 137.4968 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CCC=C(C)C)C1(CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C
|
3,881 | 12.520911 | 12.520911 | 0.022692 | -4.423643 | 0.747286 | 369.368 | 355.256 | 369.075882 | 132 | 0 | 0.422067 | -0.483724 | 0.483724 | 0.422067 | 1.24 | 2 | 2.72 | 32.197279 | 10.192378 | 2.285414 | -2.126462 | 2.24347 | -2.194992 | 7.836006 | -0.153092 | 2.988022 | 1.786346 | 891.374094 | 18.026733 | 13.131381 | 13.947877 | 11.832318 | 7.304697 | 8.623629 | 5.333599 | 6.700017 | 3.501201 | 4.661482 | 2.250195 | 3.350262 | -2.42 | 462,333.628104 | 17.404561 | 6.830536 | 4.162907 | 143.262792 | 9.720841 | 5.749512 | 11.763318 | 0 | 0 | 6.176299 | 9.192877 | 4.983979 | 13.171245 | 0 | 12.132734 | 25.122838 | 11.760295 | 33.279752 | 22.117007 | 21.83297 | 0 | 14.951936 | 0 | 24.009326 | 6.606882 | 47.786058 | 0 | 5.749512 | 4.736863 | 13.171245 | 5.749512 | 0 | 31.944015 | 16.552423 | 6.923737 | 11.257379 | 41.685115 | 0 | 11.033401 | 0 | 67.87 | 23.58275 | 17.380144 | 0 | 11.502365 | 21.930517 | 5.516701 | 12.263211 | 12.990104 | 18.199101 | 14.951936 | 4.736863 | 54.22485 | 0 | 11.348481 | 0.295382 | 2.282648 | 0.095776 | 8.622884 | -3.086463 | 0.202215 | -1.513552 | 0.25 | 25 | 1 | 5 | 0 | 0 | 0 | 1 | 2 | 3 | 4 | 1 | 9 | 5 | 0 | 0 | 0 | 3 | 3.51522 | 86.7301 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
|
3,882 | 11.914317 | 11.914317 | 0.076204 | -0.607685 | 0.640133 | 242.274 | 228.162 | 242.094294 | 92 | 0 | 0.233576 | -0.506854 | 0.506854 | 0.233576 | 1.111111 | 1.722222 | 2.333333 | 16.26033 | 9.867046 | 2.310736 | -2.162861 | 2.289773 | -2.233276 | 6.517593 | -0.11156 | 2.356082 | 2.551815 | 587.511207 | 13.284093 | 10.357568 | 10.357568 | 8.519745 | 5.759682 | 5.759682 | 4.516591 | 4.516591 | 2.907409 | 2.907409 | 1.912627 | 1.912627 | -2.16 | 11,349.246476 | 12.300954 | 4.606838 | 1.992533 | 105.448123 | 5.106527 | 5.759165 | 0 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 35.914593 | 20.268296 | 16.700008 | 0 | 14.695602 | 17.325655 | 0 | 0 | 0 | 20.268296 | 0 | 52.6146 | 0 | 0 | 0 | 0 | 0 | 0 | 16.673017 | 4.794537 | 0 | 36.189736 | 41.487697 | 0 | 5.759165 | 0 | 54.37 | 11.56649 | 14.695602 | 0 | 23.316543 | 5.563451 | 5.573105 | 0 | 24.265468 | 19.923495 | 0 | 0 | 0 | 0 | 23.815985 | 10.099515 | 1.939365 | -1.225041 | 6.621072 | 2.10887 | 3.806901 | 0 | 0.2 | 18 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 3.0774 | 69.3763 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
|
3,883 | 12.045891 | 12.045891 | 0.285107 | -0.409578 | 0.656892 | 242.274 | 228.162 | 242.094294 | 92 | 0 | 0.233563 | -0.486765 | 0.486765 | 0.233563 | 1.055556 | 1.722222 | 2.444444 | 16.505946 | 9.822858 | 2.389135 | -2.356301 | 2.403789 | -2.341503 | 6.518138 | -0.112177 | 2.348139 | 2.227572 | 593.511207 | 12.913849 | 10.44836 | 10.44836 | 8.4948 | 6.100954 | 6.100954 | 5.373264 | 5.373264 | 3.526138 | 3.526138 | 2.501146 | 2.501146 | -1.9 | 13,978.472974 | 11.205278 | 3.545106 | 1.50478 | 105.451206 | 4.736863 | 11.360216 | 0 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 24.265468 | 26.689118 | 16.700008 | 0 | 14.325937 | 17.325655 | 0 | 0 | 0 | 32.290168 | 0 | 40.965476 | 0 | 0 | 0 | 0 | 0 | 0 | 17.167541 | 9.5314 | 0 | 42.610558 | 29.838573 | 0 | 5.759165 | 0 | 43.37 | 11.56649 | 9.589074 | 0 | 5.601051 | 23.316543 | 11.984273 | 0 | 12.132734 | 25.980209 | 0 | 4.736863 | 5.929491 | 0 | 24.039395 | 0 | 1.466606 | -0.209902 | 7.154514 | 1.369307 | 4.000589 | 0 | 0.333333 | 18 | 0 | 3 | 1 | 1 | 2 | 1 | 0 | 1 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 3 | 2.7521 | 67.0975 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C
|
3,884 | 14.024077 | 14.024077 | 0.043167 | -1.4762 | 0.413737 | 584.71 | 540.358 | 584.309766 | 230 | 0 | 0.340362 | -0.453731 | 0.453731 | 0.340362 | 1.071429 | 1.833333 | 2.5 | 16.559506 | 9.435441 | 2.886317 | -2.702835 | 2.789178 | -2.827776 | 6.004252 | -0.33749 | 3.39075 | 1.379365 | 1,292.720121 | 29.819262 | 25.169081 | 25.169081 | 20.066065 | 15.440224 | 15.440224 | 13.683122 | 13.683122 | 12.636322 | 12.636322 | 11.604974 | 11.604974 | -2.08 | 3,169,127,825.249131 | 28.676916 | 9.458689 | 3.208718 | 246.5603 | 34.477295 | 16.803152 | 0 | 5.90718 | 0 | 5.969305 | 9.694447 | 4.794537 | 0 | 0 | 19.056471 | 44.360777 | 76.347163 | 29.562737 | 38.749581 | 17.563871 | 0 | 4.89991 | 29.086615 | 87.108475 | 39.735694 | 29.82892 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 102.565247 | 23.741989 | 29.086615 | 56.309571 | 24.265468 | 0 | 0 | 0 | 126.79 | 34.291415 | 19.802129 | 0 | 47.828578 | 56.444459 | 0 | 6.923737 | 45.594861 | 0 | 17.140436 | 18.947452 | 25.053082 | 0 | 28.315164 | 28.439017 | -3.571468 | -1.53909 | 6.890784 | 1.905511 | 4.786021 | 5.054312 | 0.75 | 42 | 3 | 10 | 5 | 1 | 6 | 1 | 0 | 1 | 9 | 3 | 10 | 7 | 5 | 1 | 6 | 7 | 2.2216 | 151.6958 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
|
3,885 | 13.880888 | 13.880888 | 0.025651 | -1.433606 | 0.305859 | 589.79 | 536.366 | 589.374592 | 238 | 0 | 0.143443 | -0.544658 | 0.544658 | 0.143443 | 1.142857 | 1.809524 | 2.357143 | 16.572675 | 9.757959 | 2.547941 | -2.468467 | 2.481386 | -2.550773 | 5.911409 | -0.254755 | 3.305775 | 1.693728 | 1,103.257999 | 31.568185 | 26.813239 | 26.813239 | 19.655756 | 15.959215 | 15.959215 | 13.209946 | 13.209946 | 10.646199 | 10.646199 | 7.43583 | 7.43583 | -2 | 905,560,423.546184 | 34.489796 | 13.749023 | 6.717717 | 251.36519 | 34.694373 | 11.532757 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 53.675157 | 88.176762 | 17.399264 | 41.587272 | 39.48891 | 11.75255 | 0 | 0 | 23.671624 | 142.374438 | 0 | 28.823089 | 0 | 5.749512 | 5.106527 | 0 | 5.749512 | 0 | 62.6901 | 20.689085 | 30.595361 | 114.896803 | 12.132734 | 0 | 0 | 0 | 136.35 | 29.193279 | 30.015184 | 0 | 53.161826 | 49.651833 | 12.841643 | 0 | 25.980209 | 27.694949 | 13.847474 | 9.473726 | 13.234929 | 0 | 25.543074 | 44.051513 | -0.658773 | -2.917689 | 3.330992 | 3.213622 | 15.368999 | 0 | 0.764706 | 42 | 3 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 8 | 3 | 8 | 13 | 0 | 2 | 2 | 3 | 4.50752 | 159.1039 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)[O-])O
|
3,886 | 13.889152 | 13.889152 | 0.015651 | -1.183606 | 0.225124 | 590.798 | 536.366 | 590.381869 | 238 | 0 | 0.339266 | -0.506761 | 0.506761 | 0.339266 | 1.119048 | 1.785714 | 2.333333 | 16.572675 | 9.757959 | 2.548031 | -2.468467 | 2.481439 | -2.550773 | 5.926931 | -0.229228 | 3.305775 | 1.693728 | 1,103.257999 | 31.568185 | 26.852204 | 26.852204 | 19.655756 | 15.978698 | 15.978698 | 13.227641 | 13.227641 | 10.65594 | 10.65594 | 7.4467 | 7.4467 | -2 | 905,560,423.546184 | 34.489796 | 13.749023 | 6.717717 | 251.36519 | 29.899835 | 17.096208 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 53.675157 | 88.176762 | 11.835812 | 35.617967 | 39.48891 | 11.75255 | 0 | 0 | 23.671624 | 142.374438 | 0 | 28.823089 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 67.796627 | 20.689085 | 30.595361 | 114.896803 | 12.132734 | 0 | 0 | 0 | 133.52 | 29.193279 | 30.015184 | 0 | 53.161826 | 49.651833 | 12.841643 | 0 | 25.980209 | 27.694949 | 13.847474 | 9.473726 | 13.244753 | 0 | 25.662449 | 42.064507 | -0.436974 | -2.548253 | 3.398769 | 3.338501 | 15.442913 | 0 | 0.764706 | 42 | 4 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 7 | 4 | 8 | 13 | 0 | 2 | 2 | 3 | 5.84222 | 161.7327 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O
|
3,887 | 13.190522 | 13.190522 | 0.042537 | -2.144257 | 0.133795 | 520.48 | 500.32 | 520.101247 | 190 | 0 | 0.352266 | -0.507967 | 0.507967 | 0.352266 | 1.305556 | 2 | 2.555556 | 32.166556 | 9.917589 | 2.675526 | -2.55138 | 2.412426 | -2.824674 | 7.988705 | -0.257839 | 3.253857 | 1.582398 | 1,262.624146 | 26.197942 | 18.813762 | 19.630259 | 17.101097 | 10.24988 | 11.235479 | 7.761381 | 8.70388 | 5.635797 | 6.732668 | 3.877561 | 4.718542 | -4.02 | 88,447,430.274333 | 25.084282 | 9.556061 | 4.140587 | 206.203602 | 30.110097 | 11.446551 | 12.145807 | 11.063616 | 11.632165 | 11.938611 | 19.283521 | 9.47634 | 0 | 5.098682 | 23.894619 | 33.69606 | 19.910323 | 6.606882 | 43.971457 | 35.514855 | 0 | 30.423953 | 7.047672 | 23.027229 | 19.469533 | 41.099064 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 11.761885 | 95.602137 | 35.699547 | 0 | 11.481358 | 40.692049 | 0 | 0 | 0 | 206.3 | 41.623763 | 34.497731 | 0 | 34.942843 | 5.156436 | 23.771592 | 28.947271 | 7.047672 | 0 | 20.842241 | 9.473726 | 12.373365 | 1.135619 | 50.950435 | 42.617118 | -2.173242 | -6.727209 | 4.929994 | -1.356891 | -0.212637 | 2.713449 | 0.35 | 36 | 4 | 15 | 0 | 2 | 2 | 1 | 1 | 2 | 12 | 4 | 16 | 9 | 0 | 1 | 1 | 4 | -1.1277 | 117.1361 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O
|
3,888 | 11.543842 | 11.543842 | 0.006523 | -0.513401 | 0.247186 | 432.601 | 392.281 | 432.287574 | 174 | 0 | 0.305545 | -0.462953 | 0.462953 | 0.305545 | 1.096774 | 1.806452 | 2.516129 | 16.54165 | 9.853427 | 2.400895 | -2.233696 | 2.381619 | -2.23241 | 5.689396 | -0.146966 | 2.995757 | 1.702232 | 657.020986 | 22.639617 | 19.027652 | 19.027652 | 14.863081 | 11.790358 | 11.790358 | 9.091504 | 9.091504 | 6.157417 | 6.157417 | 4.470438 | 4.470438 | -1.69 | 6,370,044.839709 | 25.569585 | 13.663979 | 9.545385 | 186.69258 | 20.056445 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 42.483876 | 82.613311 | 6.420822 | 24.415866 | 24.850982 | 5.969305 | 0 | 0 | 11.835812 | 96.050735 | 0 | 48.047327 | 0 | 0 | 0 | 0 | 0 | 0 | 45.704753 | 15.952222 | 11.835812 | 70.777499 | 42.483876 | 0 | 0 | 0 | 86.99 | 18.311899 | 20.114119 | 0 | 23.909084 | 38.52493 | 19.262465 | 5.563451 | 0 | 38.122596 | 18.208754 | 4.736863 | 5.122224 | 0 | 11.543842 | 31.181981 | 1.220699 | -0.144307 | 10.140683 | 8.578049 | 3.690163 | 0 | 0.653846 | 31 | 3 | 5 | 1 | 0 | 1 | 1 | 0 | 1 | 5 | 3 | 5 | 13 | 1 | 0 | 1 | 2 | 4.1864 | 122.4504 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O
|
3,889 | 12.398583 | 12.398583 | 0.15856 | -1.528736 | 0.625625 | 421.559 | 390.311 | 421.192294 | 160 | 0 | 0.330465 | -0.458896 | 0.458896 | 0.330465 | 1.241379 | 2.068966 | 2.827586 | 32.166601 | 9.901166 | 2.491034 | -2.432772 | 2.364936 | -2.581678 | 8.135009 | -0.283234 | 3.087494 | 1.78066 | 703.316193 | 20.85516 | 17.134355 | 17.950852 | 13.837156 | 10.384536 | 11.370135 | 8.275832 | 9.268631 | 5.617578 | 6.497618 | 3.962416 | 4.849811 | -1.57 | 2,966,476.151805 | 22.122775 | 9.957722 | 6.45599 | 176.334073 | 19.897042 | 6.103966 | 5.787111 | 0 | 5.239212 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 48.562807 | 38.52493 | 24.670517 | 12.145807 | 24.169328 | 22.970402 | 0 | 5.316789 | 5.917906 | 76.409289 | 5.752854 | 35.953205 | 0 | 0 | 5.316789 | 4.794537 | 0 | 11.761885 | 46.104783 | 14.268263 | 5.917906 | 52.372404 | 35.953205 | 0 | 0 | 0 | 84.86 | 17.932918 | 14.695602 | 0 | 23.733305 | 18.091581 | 43.018276 | 6.07602 | 0 | 12.999757 | 30.468586 | 9.473726 | 11.763385 | 1.136215 | 24.031953 | 13.820023 | 0.960573 | -1.10472 | -0.505247 | 13.23982 | 4.074666 | 0 | 0.636364 | 29 | 2 | 6 | 0 | 3 | 3 | 0 | 0 | 0 | 6 | 2 | 7 | 1 | 0 | 2 | 2 | 3 | 3.8596 | 113.3835 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C
|
3,890 | 12.286855 | 12.286855 | 0.160044 | -1.511976 | 0.523415 | 395.521 | 366.289 | 395.176644 | 150 | 0 | 0.330465 | -0.458896 | 0.458896 | 0.330465 | 1.296296 | 2.111111 | 2.851852 | 32.166601 | 9.90006 | 2.491043 | -2.43289 | 2.365321 | -2.581689 | 8.135007 | -0.283236 | 3.028938 | 1.783632 | 633.86161 | 19.440947 | 15.979654 | 16.796151 | 12.837156 | 9.717869 | 10.703468 | 7.890931 | 8.883731 | 5.395356 | 6.275396 | 3.862328 | 4.749723 | -1.31 | 1,112,886.267972 | 20.42492 | 8.796077 | 5.589017 | 164.293792 | 19.897042 | 6.103966 | 5.787111 | 0 | 5.239212 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 36.410767 | 38.52493 | 24.670517 | 12.145807 | 24.169328 | 22.970402 | 0 | 5.316789 | 5.917906 | 76.409289 | 5.752854 | 23.801165 | 0 | 0 | 5.316789 | 4.794537 | 0 | 11.761885 | 46.104783 | 14.268263 | 5.917906 | 52.372404 | 23.801165 | 0 | 0 | 0 | 84.86 | 17.932918 | 14.695602 | 0 | 23.733305 | 18.091581 | 43.018276 | 0 | 6.07602 | 6.923737 | 24.392566 | 9.473726 | 11.690723 | 1.138359 | 23.865128 | 13.743648 | 0.979343 | -1.026552 | -0.493071 | 9.417677 | 4.101413 | 0 | 0.7 | 27 | 2 | 6 | 0 | 3 | 3 | 0 | 0 | 0 | 6 | 2 | 7 | 1 | 0 | 2 | 2 | 3 | 3.3034 | 104.2435 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C
|
3,891 | 10.206402 | 10.206402 | 0.34309 | -0.659309 | 0.541253 | 200.322 | 176.13 | 200.17763 | 84 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.857143 | 1.285714 | 1.714286 | 16.365125 | 10.067224 | 1.956964 | -1.998444 | 2.09657 | -1.929209 | 5.660148 | -0.136652 | 2.148333 | 2.884065 | 132.283419 | 10.648418 | 9.42653 | 9.42653 | 6.770056 | 5.988391 | 5.988391 | 3.972166 | 3.972166 | 2.494196 | 2.494196 | 1.586886 | 1.586886 | -0.53 | 1,119.281689 | 13.47 | 10.550192 | 11.47 | 87.70937 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 58.29031 | 6.420822 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 71.131953 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 71.131953 | 0 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 12.841643 | 44.945751 | 0 | 0 | 6.923737 | 5.106527 | 0 | 0 | 10.206402 | 8.413286 | 0 | -0.659309 | 0 | 11.478212 | 2.228076 | 0 | 0.916667 | 14 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 10 | 0 | 0 | 0 | 0 | 3.9919 | 59.4798 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
CCCCCCCCCCCC(=O)O
|
3,892 | 11.374524 | 11.374524 | 0.021075 | -1.275869 | 0.414849 | 381.384 | 362.232 | 381.121237 | 144 | 0 | 0.339048 | -0.50795 | 0.50795 | 0.339048 | 0.75 | 1.392857 | 2.107143 | 16.367907 | 10.08504 | 2.170515 | -2.261999 | 2.307614 | -2.22291 | 5.916308 | 0.069346 | 2.657034 | 2.035765 | 1,017.527688 | 20.258784 | 14.779246 | 14.779246 | 13.346244 | 8.438745 | 8.438745 | 6.304395 | 6.304395 | 4.352798 | 4.352798 | 2.88484 | 2.88484 | -3.87 | 1,713,180.912682 | 18.907311 | 7.791209 | 4.093425 | 160.532942 | 30.432547 | 28.561499 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 18.199101 | 42.464569 | 29.903802 | 0 | 30.327174 | 11.656692 | 0 | 0 | 0 | 13.089513 | 4.89991 | 77.354025 | 0 | 22.998047 | 4.89991 | 5.687386 | 22.998047 | 0 | 31.501942 | 13.089513 | 0 | 21.484892 | 60.663671 | 0 | 0 | 0 | 121.46 | 5.969305 | 30.327174 | 0 | 41.651012 | 16.814289 | 0 | 30.331835 | 35.231745 | 0 | 0 | 0 | 0 | 0 | 13.09221 | 49.015898 | 1.202383 | -1.615325 | 14.981416 | 0 | 0.323418 | 0 | 0.095238 | 28 | 5 | 7 | 0 | 0 | 0 | 3 | 0 | 3 | 6 | 5 | 7 | 6 | 0 | 0 | 0 | 3 | 3.414 | 102.8315 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O
|
3,893 | 11.362927 | 11.362927 | 0.122241 | -1.236651 | 0.531224 | 365.385 | 346.233 | 365.126323 | 138 | 0 | 0.339048 | -0.507604 | 0.507604 | 0.339048 | 0.740741 | 1.259259 | 1.740741 | 16.367843 | 10.088058 | 2.165446 | -2.261151 | 2.295535 | -2.222659 | 5.916263 | 0.069348 | 2.645905 | 2.015775 | 922.790721 | 19.388541 | 14.409383 | 14.409383 | 12.952397 | 8.304455 | 8.304455 | 6.120092 | 6.120092 | 4.281336 | 4.281336 | 2.830812 | 2.830812 | -3.67 | 1,203,066.384699 | 18.131002 | 7.697322 | 4.119936 | 155.738709 | 25.326019 | 22.811987 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 36.398202 | 30.331835 | 29.903802 | 0 | 25.220647 | 11.656692 | 0 | 0 | 0 | 13.089513 | 4.89991 | 83.420392 | 0 | 17.248535 | 4.89991 | 5.687386 | 17.248535 | 0 | 26.395415 | 13.089513 | 0 | 21.484892 | 66.730038 | 0 | 0 | 0 | 101.23 | 5.969305 | 25.220647 | 0 | 35.9015 | 16.814289 | 0 | 12.132734 | 54.597304 | 4.89991 | 0 | 0 | 0 | 0 | 13.17839 | 39.264081 | 1.624551 | -1.315025 | 18.016174 | 0 | 0.565163 | 0 | 0.095238 | 27 | 4 | 6 | 0 | 0 | 0 | 3 | 0 | 3 | 5 | 4 | 6 | 6 | 0 | 0 | 0 | 3 | 3.7084 | 101.1667 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C(=C1)CN(CC2=CC=CC=C2O)C3=CC(=C(C=C3)O)C(=O)O)O
|
3,894 | 10.886163 | 10.886163 | 0.020867 | -1.230229 | 0.546578 | 275.26 | 262.156 | 275.079373 | 104 | 0 | 0.339048 | -0.50795 | 0.50795 | 0.339048 | 1 | 1.7 | 2.4 | 16.367823 | 10.130258 | 2.100865 | -2.096008 | 2.248249 | -2.022851 | 5.915051 | 0.069352 | 2.406884 | 2.16726 | 654.007677 | 14.698306 | 10.368311 | 10.368311 | 9.469234 | 5.781726 | 5.781726 | 4.203649 | 4.203649 | 2.773004 | 2.773004 | 1.728098 | 1.728098 | -2.89 | 28,603.407631 | 13.539549 | 5.395239 | 2.917681 | 114.106701 | 25.742898 | 22.811987 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 36.398202 | 17.795594 | 0 | 25.220647 | 11.656692 | 0 | 0 | 0 | 6.544756 | 5.316789 | 47.525105 | 0 | 17.248535 | 5.316789 | 5.687386 | 17.248535 | 0 | 26.395415 | 6.544756 | 0 | 15.92144 | 36.398202 | 0 | 0 | 0 | 110.02 | 5.969305 | 20.114119 | 0 | 29.356743 | 11.250838 | 0 | 36.398202 | 0 | 0 | 5.316789 | 5.106527 | 0 | 0 | 10.886163 | 40.143423 | 0.729652 | -1.501229 | 8.210178 | 0 | 0.19848 | 0 | 0.071429 | 20 | 5 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 5 | 6 | 4 | 0 | 0 | 0 | 2 | 2.1137 | 72.1644 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
|
3,895 | 15.206924 | 15.206924 | 0.032428 | -1.880124 | 0.163672 | 562.747 | 516.379 | 562.329439 | 222 | 0 | 0.303513 | -0.510341 | 0.510341 | 0.303513 | 0.97561 | 1.560976 | 2.073171 | 16.365514 | 9.36856 | 2.746016 | -2.621676 | 2.689312 | -2.688875 | 6.31914 | -0.17614 | 2.86 | 2.544353 | 1,303.128005 | 30.913485 | 25.836457 | 25.836457 | 19.033177 | 14.636173 | 14.636173 | 13.479765 | 13.479765 | 9.345194 | 9.345194 | 7.189389 | 7.189389 | -3.28 | 358,585,202.420954 | 32.237292 | 11.910047 | 5.498998 | 244.168809 | 10.213055 | 16.74726 | 17.349735 | 0 | 0 | 5.969305 | 19.178149 | 0 | 0 | 0 | 81.325033 | 69.771668 | 12.338728 | 11.835812 | 29.391204 | 23.31904 | 0 | 0 | 28.080784 | 93.411912 | 0 | 70.525806 | 0 | 0 | 0 | 0 | 0 | 0 | 33.532095 | 19.178149 | 28.080784 | 98.975363 | 64.962354 | 0 | 0 | 0 | 108.74 | 57.661904 | 24.596666 | 4.794537 | 36.671381 | 11.984273 | 11.146209 | 0 | 30.331835 | 61.465918 | 6.07602 | 0 | 0 | 0 | 56.443113 | 22.109102 | -2.181466 | -4.659238 | 8.844684 | 4.444932 | 15.248874 | 0 | 0.542857 | 41 | 2 | 6 | 2 | 0 | 2 | 1 | 0 | 1 | 5 | 2 | 6 | 11 | 1 | 0 | 1 | 3 | 7.5555 | 160.4166 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(=O)C1=C(C2(CC(C(C(C1=O)(C2=O)C(CC(=O)O)C3=CC=CC=C3)(C)C)CC=C(C)C)CC=C(C)C)O
|
3,896 | 12.303927 | 12.303927 | 0.124537 | -4.450781 | 0.502786 | 270.21 | 261.138 | 270.061612 | 100 | 0 | 0.415912 | -0.493547 | 0.493547 | 0.415912 | 1.315789 | 1.842105 | 2.210526 | 19.413175 | 10.158961 | 2.294747 | -2.08957 | 2.294951 | -2.080679 | 5.974915 | -0.137146 | 2.282458 | 2.966682 | 553.822607 | 14.629392 | 9.74597 | 9.74597 | 8.752237 | 5.039652 | 5.039652 | 3.591706 | 3.591706 | 2.175635 | 2.175635 | 1.240175 | 1.240175 | -2.49 | 10,134.114397 | 14.570569 | 5.435757 | 3.7406 | 106.326257 | 10.423316 | 6.069221 | 11.356349 | 5.8831 | 0 | 6.176299 | 4.794537 | 0 | 18.433137 | 0 | 0 | 24.265468 | 12.611123 | 5.563451 | 23.07231 | 11.470631 | 5.261892 | 0 | 0 | 13.100036 | 5.316789 | 41.285124 | 0 | 6.069221 | 5.316789 | 18.858631 | 0 | 0 | 10.889772 | 10.970836 | 11.331113 | 12.487189 | 35.721672 | 0 | 0 | 0 | 73.12 | 28.979199 | 23.07231 | 0 | 5.687386 | 0 | 31.189205 | 6.069221 | 0 | 0 | 5.316789 | 5.261892 | 36.911781 | 0 | 10.963095 | 20.360503 | -1.214822 | -1.35262 | 5.279665 | -4.450781 | 1.086512 | 0 | 0.166667 | 19 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 7 | 3 | 0 | 0 | 0 | 1 | 2.99948 | 61.0155 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)C#N
|
3,897 | 12.3503 | 12.3503 | 0.236017 | -4.395233 | 0.910823 | 270.21 | 261.138 | 270.061612 | 100 | 0 | 0.415912 | -0.360868 | 0.415912 | 0.360868 | 1.263158 | 1.894737 | 2.368421 | 19.413175 | 10.161581 | 2.295399 | -2.078296 | 2.293975 | -2.122372 | 6.04162 | -0.137119 | 2.747946 | 2.124666 | 587.767118 | 14.043606 | 9.784355 | 9.784355 | 8.876029 | 5.27601 | 5.27601 | 3.824891 | 3.824891 | 2.465455 | 2.465455 | 1.457669 | 1.457669 | -2.31 | 19,345.541864 | 13.129451 | 4.753017 | 2.928096 | 105.756648 | 9.839884 | 11.323699 | 0 | 0 | 5.90718 | 6.176299 | 4.794537 | 0 | 13.171245 | 0 | 5.156663 | 31.189205 | 5.687386 | 11.760295 | 22.488877 | 11.594566 | 0 | 5.156663 | 0 | 13.100036 | 5.316789 | 47.349462 | 0 | 0 | 5.316789 | 18.858631 | 0 | 0 | 11.063843 | 6.176299 | 6.923737 | 21.681688 | 34.985407 | 0 | 0 | 0 | 55.13 | 17.64693 | 17.965782 | 0 | 11.250838 | 5.760247 | 12.132734 | 18.329578 | 6.923737 | 0 | 10.473452 | 4.523095 | 41.778444 | 0 | 11.744521 | 5.903752 | -0.273004 | -0.150074 | 4.165986 | -3.150441 | 1.564151 | 0 | 0.166667 | 19 | 1 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 1 | 7 | 2 | 0 | 0 | 0 | 2 | 3.25412 | 60.6372 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
|
3,898 | 12.846582 | 12.846582 | 0.109566 | -0.911036 | 0.471778 | 461.496 | 438.312 | 461.125671 | 170 | 0 | 0.518636 | -0.455777 | 0.518636 | 0.455777 | 1.25 | 1.9375 | 2.5625 | 32.166907 | 9.952987 | 2.641883 | -2.437161 | 2.507282 | -2.707413 | 8.013161 | -0.165127 | 3.217704 | 1.420233 | 1,110.0966 | 23.206378 | 17.693809 | 18.510306 | 15.097061 | 9.968578 | 10.848231 | 8.175719 | 9.946605 | 5.584351 | 7.155882 | 3.903151 | 5.523956 | -3.05 | 12,668,704.890283 | 22.154934 | 8.136326 | 3.817376 | 186.987617 | 29.521531 | 23.499395 | 18.127377 | 11.814359 | 0 | 11.791688 | 9.589074 | 9.589074 | 0 | 11.761885 | 30.331835 | 26.334663 | 4.747022 | 0 | 27.954776 | 29.54555 | 0 | 10.216698 | 5.733667 | 55.624511 | 0 | 58.032701 | 0 | 0 | 16.872838 | 0 | 0 | 11.761885 | 44.888151 | 25.727356 | 6.923737 | 36.973262 | 43.960674 | 0 | 0 | 0 | 145.08 | 45.945285 | 19.178149 | 0 | 24.034557 | 5.563451 | 0 | 23.585532 | 24.265468 | 19.913841 | 5.316789 | 19.304832 | 14.233813 | 1.4011 | 50.840005 | 2.290161 | 6.664025 | -2.029334 | 6.296365 | 0 | 4.887199 | 0 | 0.428571 | 32 | 3 | 10 | 0 | 2 | 2 | 1 | 1 | 2 | 9 | 2 | 11 | 6 | 0 | 2 | 2 | 4 | 0.83152 | 113.1701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C
|
3,899 | 12.932415 | 12.932415 | 0.040305 | -1.025921 | 0.115145 | 566.779 | 516.379 | 566.360739 | 226 | 0 | 0.330545 | -0.478082 | 0.478082 | 0.330545 | 1 | 1.658537 | 2.292683 | 16.543745 | 9.835489 | 2.282353 | -2.244256 | 2.223698 | -2.332913 | 5.84829 | -0.143112 | 2.902993 | 2.699778 | 1,099.69712 | 31.112155 | 26.041046 | 26.041046 | 19.242198 | 14.667827 | 14.667827 | 11.412285 | 11.412285 | 7.331143 | 7.331143 | 4.777426 | 4.777426 | -3.25 | 302,744,834.44253 | 35.77649 | 18.236326 | 13.779556 | 246.50081 | 14.949918 | 11.887211 | 0 | 0 | 0 | 11.938611 | 4.794537 | 9.589074 | 0 | 0 | 106.869898 | 51.021771 | 29.905758 | 6.103966 | 29.333529 | 17.721856 | 0 | 0 | 29.58953 | 86.860295 | 0 | 83.555535 | 0 | 0 | 0 | 0 | 0 | 0 | 40.142843 | 19.120475 | 29.58953 | 74.652362 | 83.555535 | 0 | 0 | 0 | 100.9 | 17.991178 | 19.490139 | 0 | 35.610235 | 12.338728 | 30.063872 | 17.725145 | 6.923737 | 58.922766 | 38.151555 | 9.84339 | 5.398896 | 0 | 35.117729 | 19.326977 | 3.26676 | -1.991404 | 0 | 21.512974 | 15.701402 | 0 | 0.514286 | 41 | 2 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 2 | 6 | 16 | 0 | 0 | 0 | 1 | 7.3409 | 166.0316 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=CC(C)CC=CC(=CC(=CC(C)C(=O)C(C)C(C(C)CC=CC(=O)O)O)C)C)C=CC1C(C=CC(=O)O1)C
|
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