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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,600 | 12.233719 | 12.233719 | 0.050401 | -5.154441 | 0.318187 | 520.324 | 498.148 | 520.064797 | 186 | 0 | 0.535939 | -0.45951 | 0.535939 | 0.45951 | 1.205882 | 1.882353 | 2.529412 | 31.27037 | 10.158985 | 2.424569 | -2.205664 | 2.59872 | -2.331598 | 7.609632 | -0.149713 | 3.102327 | 1.692883 | 1,243.485226 | 25.095647 | 17.928917 | 19.717771 | 15.849774 | 9.759289 | 12.75018 | 7.210297 | 10.178491 | 4.526235 | 7.094038 | 3.11127 | 5.199735 | -2.57 | 19,992,465.134033 | 26.042072 | 10.363454 | 6.967423 | 191.791452 | 18.890885 | 24.185346 | 0 | 0 | 5.559267 | 27.304443 | 28.557311 | 13.924634 | 4.310631 | 0 | 18.199101 | 19.056471 | 25.104854 | 6.606882 | 46.543309 | 21.6147 | 0 | 9.551078 | 0 | 38.70413 | 6.606882 | 62.930215 | 0 | 5.749512 | 15.772757 | 0 | 5.749512 | 15.645394 | 44.122021 | 32.232738 | 6.923737 | 25.135911 | 46.117753 | 0 | 0 | 0 | 192.68 | 57.906426 | 33.300531 | 0 | 17.733785 | 0 | 11.490837 | 37.386049 | 6.066367 | 0 | 9.29461 | 18.52122 | 49.916195 | 0 | 56.984893 | 0 | -1.141958 | -0.781797 | 7.274028 | -1.979278 | 1.88208 | -10.209717 | 0.388889 | 34 | 3 | 14 | 0 | 1 | 1 | 1 | 1 | 2 | 11 | 3 | 16 | 9 | 0 | 1 | 1 | 3 | 1.37722 | 113.8983 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3=CC=CC=C3)OC(=O)C
|
1,601 | 11.642566 | 11.642566 | 0.004683 | -5.415703 | 0.197422 | 507.182 | 491.054 | 506.995745 | 174 | 0 | 0.480704 | -0.385538 | 0.480704 | 0.385538 | 1.096774 | 1.774194 | 2.387097 | 31.270321 | 10.127933 | 2.495169 | -2.211734 | 2.576042 | -2.354294 | 7.60249 | -0.050123 | 3.132631 | 1.869973 | 1,098.784407 | 23.18987 | 14.920073 | 17.603355 | 14.168234 | 7.914345 | 12.470384 | 6.035803 | 10.057437 | 3.841165 | 6.510941 | 2.754129 | 4.93087 | -1.36 | 3,841,194.185 | 24.285736 | 8.532213 | 5.910899 | 171.218329 | 40.044116 | 30.15592 | 17.692941 | 0 | 0 | 23.468091 | 13.614594 | 28.64708 | 4.310631 | 0 | 0 | 0 | 0 | 12.934202 | 61.363719 | 40.449832 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 23.468091 | 74.011402 | 31.790134 | 0 | 6.227901 | 12.65464 | 0 | 11.163878 | 0 | 279.13 | 54.614774 | 23.695084 | 0 | 16.981741 | 0 | 17.22174 | 0 | 0 | 0 | 28.310061 | 30.044177 | 52.791209 | 0 | 56.476614 | 10.539454 | 5.872354 | -0.004683 | 0 | -4.457078 | -1.031987 | -15.935882 | 0.5 | 31 | 8 | 18 | 0 | 1 | 1 | 0 | 2 | 2 | 13 | 7 | 21 | 8 | 0 | 1 | 1 | 3 | -1.629 | 95.4757 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
|
1,602 | 12.804486 | 12.804486 | 0.023699 | -3.924312 | 0.867348 | 374.465 | 360.353 | 374.006485 | 124 | 0 | 0.273655 | -0.496687 | 0.496687 | 0.273655 | 1.304348 | 2.043478 | 2.695652 | 32.261321 | 10.205417 | 2.350139 | -2.278138 | 2.377779 | -2.359962 | 7.957908 | 0.414645 | 2.928706 | 2.095593 | 963.24625 | 16.828063 | 12.091515 | 14.541005 | 10.73053 | 6.555918 | 10.358797 | 4.951794 | 9.849828 | 3.477941 | 8.456461 | 2.396062 | 6.627169 | -1.62 | 153,379.239271 | 16.245274 | 5.47814 | 2.823534 | 137.952677 | 4.736863 | 14.16787 | 0 | 10.023291 | 10.023291 | 0 | 4.305216 | 21.974568 | 0 | 11.336786 | 6.066367 | 30.183374 | 12.611123 | 12.797184 | 21.572457 | 37.070754 | 0 | 0 | 5.138974 | 14.83918 | 17.95977 | 35.895287 | 0 | 5.749512 | 14.181053 | 5.687386 | 5.749512 | 11.336786 | 30.490148 | 26.467404 | 0 | 5.563451 | 38.750194 | 0 | 0 | 0 | 106.77 | 20.046582 | 16.835594 | 0 | 14.963115 | 34.757957 | 0 | 17.481381 | 24.265468 | 0 | 0 | 9.875837 | 54.781055 | 0.683741 | 0 | 5.098714 | 0.957154 | 0.541575 | 8.046555 | 0.414477 | 0.225489 | -6.248762 | 0.230769 | 23 | 2 | 7 | 0 | 1 | 1 | 1 | 1 | 2 | 6 | 1 | 10 | 3 | 0 | 0 | 0 | 3 | 1.1555 | 86.922 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
COC1=CC=CC(=C1)N2CCC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N
|
1,603 | 13.362062 | 13.362062 | 0.054465 | -0.982492 | 0.295095 | 498.539 | 472.331 | 498.19032 | 188 | 0 | 0.252133 | -0.507941 | 0.507941 | 0.252133 | 1.135135 | 1.972973 | 2.756757 | 16.577513 | 9.926258 | 2.529503 | -2.479438 | 2.543687 | -2.592663 | 6.309394 | -0.255706 | 3.515015 | 1.736531 | 1,852.716495 | 25.377586 | 20.623965 | 20.623965 | 17.884396 | 12.527685 | 12.527685 | 10.477933 | 10.477933 | 8.765707 | 8.765707 | 7.435725 | 7.435725 | -3.79 | 577,459,335.897823 | 21.309938 | 6.74345 | 2.293626 | 210.705057 | 39.454557 | 23.830891 | 5.724986 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 43.800329 | 47.662113 | 27.630254 | 24.481318 | 49.518879 | 0 | 19.767777 | 0 | 43.988009 | 14.15747 | 47.525105 | 0 | 11.499024 | 10.633577 | 0 | 11.499024 | 0 | 51.557711 | 21.743468 | 0 | 35.4939 | 36.398202 | 0 | 43.6117 | 0 | 109.91 | 5.724986 | 15.007592 | 0 | 35.779912 | 24.04573 | 43.658451 | 0 | 25.308899 | 32.17051 | 19.767777 | 9.473726 | 17.371525 | 0 | 13.362062 | 31.598936 | 3.807 | 0.135612 | 10.745626 | -0.121113 | 2.403393 | 3.613625 | 0.321429 | 37 | 4 | 9 | 0 | 3 | 3 | 3 | 2 | 5 | 8 | 4 | 9 | 2 | 0 | 1 | 1 | 8 | 3.7652 | 138.9775 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 13 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12C(C(CC(O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)NC)OC
|
1,604 | 9.79856 | 9.79856 | 0.208056 | 0.208056 | 0.324396 | 163.181 | 150.077 | 163.106925 | 66 | 0 | 0.096202 | -0.329122 | 0.329122 | 0.096202 | 1.272727 | 1.727273 | 2 | 16.625377 | 10.534216 | 2.08831 | -2.221044 | 1.90981 | -2.42216 | 4.495425 | -0.24562 | 2.028021 | 3.751835 | 104.65554 | 8.690234 | 6.18023 | 6.18023 | 5.256749 | 3.231526 | 3.231526 | 1.880991 | 1.880991 | 1.100439 | 1.100439 | 0.640373 | 0.640373 | -0.76 | 249.446634 | 10.24 | 5.983103 | 3.833685 | 64.416802 | 11.467335 | 0 | 0 | 0 | 0 | 0 | 5.207253 | 0 | 5.008913 | 4.907065 | 5.281223 | 0 | 26.179026 | 5.285885 | 5.207253 | 0 | 0 | 10.290136 | 16.75322 | 0 | 26.179026 | 4.907065 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 41.676414 | 0 | 4.907065 | 0 | 5.285885 | 0 | 0 | 0 | 108.18 | 0 | 4.907065 | 0 | 5.281223 | 26.179026 | 0 | 5.008913 | 0 | 0 | 5.285885 | 16.674588 | 0 | 0 | 9.79856 | 12.479722 | 10.37644 | 0 | 0 | 0 | 1.345278 | 0 | 1 | 11 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 3 | 7 | 6 | 0 | 0 | 0 | 0 | -1.5066 | 39.1023 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 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 |
C(CN(CCN)N(N=O)O)N
|
1,605 | 10.033303 | 10.033303 | 0.224029 | -0.275 | 0.395237 | 168.152 | 160.088 | 168.053492 | 64 | 0 | 0.159053 | -0.504258 | 0.504258 | 0.159053 | 1.333333 | 2 | 2.5 | 16.304566 | 10.255934 | 2.033537 | -2.079857 | 2.282476 | -2.053926 | 5.537288 | 0.403573 | 2.082629 | 3.038106 | 300.703004 | 9.137828 | 6.429153 | 6.429153 | 5.647066 | 3.238642 | 3.238642 | 2.278274 | 2.278274 | 1.455141 | 1.455141 | 0.760253 | 0.760253 | -1.78 | 497.748409 | 8.317847 | 3.080884 | 1.44504 | 68.809514 | 10.213055 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 5.008913 | 0 | 4.907065 | 0 | 12.132734 | 13.114039 | 10.973271 | 10.213055 | 5.687386 | 0 | 0 | 5.285885 | 0 | 12.056585 | 23.106166 | 0 | 11.499024 | 5.008913 | 5.687386 | 11.499024 | 0 | 17.260727 | 0 | 4.907065 | 0 | 23.484986 | 0 | 0 | 0 | 73.13 | 0 | 4.907065 | 0 | 11.499024 | 5.687386 | 5.008913 | 25.246773 | 0 | 0 | 5.285885 | 10.213055 | 0 | 0 | 10.033303 | 21.60597 | 0.416944 | -0.499029 | 3.999537 | 0 | 0 | 1.443275 | 0.142857 | 12 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 5 | 2 | 0 | 0 | 0 | 1 | 1.2154 | 43.9696 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C1=CC(=C(C=C1)O)O)N=O
|
1,606 | 5.705093 | 5.705093 | 0.496914 | 0.496914 | 0.698118 | 176.046 | 168.99 | 174.995555 | 54 | 0 | 0.059503 | -0.326497 | 0.326497 | 0.059503 | 1.2 | 1.9 | 2.4 | 35.498261 | 10.208528 | 1.956692 | -1.972704 | 2.214862 | -1.945738 | 6.414982 | 1.071501 | 1.949054 | 3.043618 | 235.047758 | 7.560478 | 5.272437 | 6.784295 | 4.736382 | 2.8778 | 3.633729 | 1.952585 | 2.766986 | 1.219714 | 1.958744 | 0.666605 | 0.987294 | -0.24 | 192.956338 | 7.862459 | 3.23986 | 1.62773 | 69.742768 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29.268247 | 17.696186 | 6.544756 | 10.045267 | 0 | 23.20188 | 0 | 0 | 5.733667 | 6.544756 | 0 | 33.807819 | 0 | 0 | 5.733667 | 0 | 0 | 23.20188 | 0 | 6.544756 | 0 | 5.563451 | 18.199101 | 10.045267 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 16.590023 | 5.563451 | 0 | 12.132734 | 6.066367 | 0 | 28.935547 | 0 | 11.369953 | 0 | 1.128225 | 6.361868 | 0 | 5.365262 | 0 | 0.496914 | 0 | 0.142857 | 10 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 3 | 1 | 0 | 0 | 0 | 1 | 2.4521 | 44.3534 | 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 | 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=C1CN)Cl)Cl
|
1,607 | 11.242006 | 11.242006 | 0.064475 | -0.467593 | 0.675257 | 215.035 | 211.003 | 213.958835 | 66 | 0 | 0.344603 | -0.408762 | 0.408762 | 0.344603 | 1.076923 | 1.692308 | 2.384615 | 35.498267 | 10.174056 | 2.080509 | -1.983455 | 2.271648 | -1.986018 | 6.435319 | 0.521646 | 2.14624 | 3.056973 | 516.493896 | 9.422285 | 6.381827 | 7.893684 | 6.198377 | 3.567687 | 4.323616 | 2.52279 | 3.24404 | 1.738319 | 2.476428 | 1.139561 | 1.514804 | -0.99 | 1,131.068422 | 8.601279 | 3.05275 | 1.321162 | 83.685939 | 4.417151 | 5.022633 | 0 | 5.219429 | 0 | 5.625586 | 0 | 4.794537 | 0 | 0 | 29.800041 | 17.667307 | 5.386224 | 5.386224 | 4.417151 | 33.974328 | 0 | 0 | 0 | 0 | 0 | 44.927654 | 0 | 0 | 5.625586 | 0 | 0 | 23.20188 | 0 | 0 | 0 | 0 | 33.477156 | 10.242063 | 10.772448 | 0 | 30.21 | 5.625586 | 4.794537 | 0 | 10.242063 | 10.772448 | 0 | 0 | 24.265468 | 0 | 0 | 27.619031 | 4.69909 | 11.427729 | 11.242006 | 1.268102 | -0.467593 | 0 | 6.886222 | 0 | 0 | 0 | 0 | 13 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 3.0998 | 52.504 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 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=C2C(=C1)C(=C(OC2=O)Cl)Cl
|
1,608 | 11.456843 | 11.456843 | 0.405241 | -1.23088 | 0.437713 | 230.22 | 216.108 | 230.090272 | 90 | 0 | 0.323369 | -0.393567 | 0.393567 | 0.323369 | 1.5 | 2.25 | 2.8125 | 16.565585 | 10.120848 | 2.458628 | -2.289411 | 2.243211 | -2.497906 | 5.763387 | -0.065583 | 2.569952 | 2.125142 | 308.27447 | 11.706742 | 8.483666 | 8.483666 | 7.647066 | 5.001542 | 5.001542 | 3.706954 | 3.706954 | 2.662972 | 2.662972 | 1.781705 | 1.781705 | -1.15 | 5,574.226623 | 11.33881 | 4.380096 | 1.778775 | 91.924987 | 25.373234 | 18.311899 | 6.227901 | 0 | 0 | 6.031115 | 4.89991 | 4.794537 | 0 | 0 | 0 | 6.07602 | 12.744711 | 6.606882 | 24.850982 | 6.031115 | 0 | 10.216698 | 0 | 24.5398 | 13.151638 | 12.275975 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 63.942045 | 4.736863 | 0 | 0 | 12.275975 | 0 | 0 | 0 | 102.26 | 37.177797 | 15.007592 | 0 | 0 | 6.544756 | 4.89991 | 6.199955 | 6.07602 | 0 | 5.316789 | 9.84339 | 5.208843 | 0 | 12.616611 | 30.659892 | 0 | 0 | -0.405241 | -1.09204 | 0.011935 | 0 | 0.666667 | 16 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 0 | 5 | 4 | 7 | 2 | 0 | 1 | 1 | 2 | -2.0357 | 52.1381 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O
|
1,609 | 12.610538 | 12.610538 | 0.093939 | -4.011417 | 0.812379 | 380.494 | 368.398 | 379.962905 | 120 | 0 | 0.252908 | -0.386952 | 0.386952 | 0.252908 | 1.454545 | 2.181818 | 2.772727 | 32.261359 | 10.172396 | 2.390687 | -2.285112 | 2.399641 | -2.376218 | 7.935287 | 0.137289 | 3.0446 | 2.059351 | 898.439114 | 16.120956 | 11.038729 | 14.304715 | 10.192525 | 6.065089 | 10.747622 | 4.745965 | 10.75187 | 3.204831 | 8.975865 | 2.172171 | 7.199487 | -0.82 | 97,488.076343 | 16.052453 | 5.370313 | 2.730881 | 135.273729 | 5.106527 | 8.418358 | 0 | 10.023291 | 10.023291 | 0 | 0 | 21.974568 | 4.305216 | 22.673572 | 6.066367 | 17.512797 | 23.530111 | 6.103966 | 21.942121 | 42.720154 | 0 | 4.305216 | 5.138974 | 21.067081 | 6.544756 | 34.019763 | 0 | 0 | 5.138974 | 0 | 0 | 22.673572 | 32.792094 | 26.591339 | 0 | 16.544565 | 31.997522 | 0 | 0 | 0 | 117.77 | 26.150549 | 21.942121 | 0 | 27.071323 | 11.336786 | 15.24873 | 11.336786 | 6.066367 | 11.44643 | 0 | 5.138974 | 48.755185 | 1.979223 | 0.835603 | 17.012746 | 0.093939 | 0 | 4.745017 | -1.078484 | 0.020966 | -7.864194 | 0.272727 | 22 | 3 | 7 | 0 | 1 | 1 | 0 | 2 | 2 | 7 | 2 | 11 | 3 | 0 | 0 | 0 | 3 | 0.6949 | 82.5668 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 |
C1C(C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O
|
1,610 | 12.803336 | 12.803336 | 0.049802 | -4.053717 | 0.791978 | 390.464 | 376.352 | 390.001399 | 130 | 0 | 0.273846 | -0.496766 | 0.496766 | 0.273846 | 1.333333 | 1.958333 | 2.5 | 32.261322 | 10.162904 | 2.392406 | -2.306815 | 2.412297 | -2.384126 | 7.957973 | 0.182276 | 2.982492 | 2.114393 | 979.214412 | 17.698306 | 12.408972 | 14.858462 | 11.141214 | 6.657486 | 10.460366 | 5.103208 | 10.001242 | 3.565354 | 8.457398 | 2.385964 | 6.621686 | -1.66 | 232,515.062519 | 17.172394 | 5.704632 | 2.777132 | 142.746911 | 9.84339 | 14.16787 | 0 | 10.023291 | 10.023291 | 0 | 4.305216 | 21.974568 | 0 | 11.336786 | 0 | 30.331835 | 5.563451 | 25.445907 | 26.678984 | 37.070754 | 0 | 0 | 5.138974 | 14.522325 | 17.95977 | 35.895287 | 0 | 5.749512 | 14.181053 | 5.687386 | 5.749512 | 11.336786 | 35.596675 | 20.046582 | 0 | 11.667418 | 38.750194 | 0 | 0 | 0 | 127 | 26.150549 | 21.942121 | 0 | 20.526566 | 22.773684 | 10.371583 | 7.109798 | 24.265468 | 0 | 0 | 9.875837 | 54.096869 | 0.531753 | 0 | 15.304591 | 0.388743 | 0.557435 | 7.390258 | -1.155207 | -0.219787 | -6.561322 | 0.230769 | 24 | 3 | 8 | 0 | 1 | 1 | 1 | 1 | 2 | 7 | 2 | 11 | 3 | 0 | 0 | 0 | 3 | 0.6464 | 88.1778 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
COC1=CC=C(C=C1)N2CC(C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O
|
1,611 | 12.891558 | 12.891558 | 0.072436 | -4.471684 | 0.545299 | 419.384 | 407.288 | 419.055147 | 148 | 0 | 0.415989 | -0.480943 | 0.480943 | 0.415989 | 1.137931 | 1.862069 | 2.551724 | 32.13354 | 10.100412 | 2.304094 | -2.083776 | 2.325449 | -2.255196 | 7.180894 | -0.137546 | 3.057216 | 1.783242 | 1,311.027961 | 20.758784 | 14.603158 | 15.419655 | 13.719365 | 8.393749 | 9.210246 | 6.313462 | 7.428662 | 4.307114 | 5.328259 | 3.033495 | 3.963392 | -3.27 | 3,589,819.463632 | 19.06412 | 6.960201 | 3.704273 | 164.403211 | 5.106527 | 5.007624 | 0 | 0 | 5.559267 | 12.145604 | 9.589074 | 9.665781 | 18.269927 | 11.336786 | 18.199101 | 24.265468 | 5.386224 | 39.825802 | 23.07231 | 38.29516 | 0 | 14.764463 | 0 | 19.141877 | 0 | 69.083377 | 0 | 0 | 5.559267 | 13.171245 | 0 | 11.336786 | 25.840296 | 23.936414 | 0 | 16.265003 | 47.259107 | 0 | 20.989069 | 0 | 85.08 | 23.268322 | 22.76032 | 0 | 24.176207 | 20.479992 | 28.151323 | 6.066367 | 24.265468 | 0 | 10.08266 | 5.106527 | 40.323564 | 1.150799 | 28.116871 | 14.473225 | -0.815594 | -1.09026 | 9.834344 | -4.837179 | -0.072436 | 0 | 0.157895 | 29 | 1 | 6 | 0 | 0 | 0 | 2 | 2 | 4 | 6 | 1 | 10 | 4 | 0 | 0 | 0 | 4 | 3.7004 | 101.0668 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O
|
1,612 | 5.697568 | 5.697568 | 0.180899 | 0.180899 | 0.743935 | 179.219 | 166.115 | 179.094629 | 70 | 0 | 0.2308 | -0.453595 | 0.453595 | 0.2308 | 1.384615 | 2.153846 | 2.923077 | 16.696677 | 10.076789 | 2.126566 | -2.049239 | 2.320879 | -2.170575 | 5.44103 | 0.173629 | 2.491686 | 2.206951 | 309.793097 | 9.259149 | 7.617461 | 7.617461 | 6.25402 | 4.396118 | 4.396118 | 3.369022 | 3.369022 | 1.994658 | 1.994658 | 1.439705 | 1.439705 | -1.22 | 1,415.277895 | 8.381488 | 3.261617 | 1.75183 | 77.452322 | 15.207393 | 0 | 11.499024 | 6.792942 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 31.040744 | 6.041841 | 0 | 9.473726 | 0 | 0 | 0 | 5.733667 | 19.3864 | 6.792942 | 23.762553 | 0 | 11.499024 | 15.207393 | 0 | 11.499024 | 0 | 12.834783 | 6.420822 | 0 | 12.487189 | 18.199101 | 0 | 0 | 0 | 44.48 | 0 | 0 | 0 | 6.041841 | 6.792942 | 17.919845 | 5.563451 | 0 | 25.122838 | 0 | 15.207393 | 10.462566 | 0 | 0 | 0 | 6.891318 | 1.658865 | 6.127937 | 0.871667 | 2.320981 | 0 | 0.4 | 13 | 2 | 3 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1.305 | 49.9184 | 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 | 1 | 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 |
CC(CC1=CC2=C(C=C1)OCO2)N
|
1,613 | 5.31168 | 5.31168 | 0.347587 | 0.347587 | 0.789956 | 193.246 | 178.126 | 193.110279 | 76 | 0 | 0.2308 | -0.453595 | 0.453595 | 0.2308 | 1.357143 | 2.142857 | 2.928571 | 16.69668 | 10.070623 | 2.130528 | -2.09499 | 2.321577 | -2.228807 | 5.441222 | 0.173627 | 2.642535 | 2.123808 | 325.063612 | 9.966255 | 8.540111 | 8.540111 | 6.792025 | 4.85146 | 4.85146 | 3.581461 | 3.581461 | 2.471668 | 2.471668 | 1.523536 | 1.523536 | -1.22 | 2,597.612119 | 9.339487 | 3.881429 | 1.823361 | 84.027235 | 14.790515 | 0 | 11.499024 | 6.792942 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 38.088416 | 6.041841 | 0 | 9.473726 | 0 | 0 | 5.316789 | 0 | 19.3864 | 13.840614 | 23.762553 | 0 | 11.499024 | 14.790515 | 0 | 11.499024 | 0 | 19.882455 | 6.420822 | 0 | 12.487189 | 18.199101 | 0 | 0 | 0 | 30.49 | 0 | 0 | 0 | 0 | 12.834783 | 17.919845 | 5.563451 | 0 | 13.114039 | 24.37326 | 9.473726 | 10.558571 | 0 | 0 | 3.209052 | 1.274167 | 1.719133 | 6.590529 | 1.007083 | 2.504912 | 1.969885 | 0.454545 | 14 | 1 | 3 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 1 | 3 | 3 | 0 | 0 | 0 | 2 | 1.5657 | 54.7907 | 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 | 0 | 0 | 0 | 1 | 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 |
CC(CC1=CC2=C(C=C1)OCO2)NC
|
1,614 | 11.316549 | 11.316549 | 0.169398 | -0.433241 | 0.41582 | 192.178 | 184.114 | 192.064725 | 72 | 0 | 0.272106 | -0.398647 | 0.398647 | 0.272106 | 1 | 1.642857 | 2.357143 | 16.147582 | 10.128522 | 2.063658 | -2.007281 | 2.17121 | -2.197029 | 5.935278 | 0.976898 | 2.103497 | 3.159366 | 610.747881 | 10.292529 | 7.125898 | 7.125898 | 6.592224 | 3.890299 | 3.890299 | 2.94094 | 2.94094 | 1.952435 | 1.952435 | 1.363582 | 1.363582 | -2.24 | 1,520.828562 | 8.362392 | 2.625053 | 1.04589 | 77.523643 | 11.467335 | 0 | 0 | 0 | 11.118534 | 0 | 19.786438 | 0 | 0 | 0 | 0 | 12.132734 | 11.374773 | 10.772448 | 0 | 22.147221 | 0 | 10.197364 | 0 | 0 | 11.467335 | 32.840342 | 0 | 0 | 22.585869 | 11.374773 | 0 | 0 | 10.197364 | 0 | 0 | 0 | 21.721809 | 0 | 10.772448 | 0 | 117.76 | 11.118534 | 9.589074 | 0 | 16.459835 | 5.687386 | 0 | 12.132734 | 0 | 0 | 10.197364 | 11.467335 | 0 | 0 | 22.615113 | 4.751425 | 10.775545 | 0 | 2.857917 | 0 | 0 | 0 | 0 | 14 | 6 | 6 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 4 | 6 | 0 | 0 | 0 | 0 | 2 | -0.6192 | 54.0142 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 |
C1=C(C=C(C2=C1C(=O)NNC2=O)N)N
|
1,615 | 10.849057 | 10.849057 | 0.478333 | -1.291111 | 0.260366 | 200.106 | 196.074 | 200.006936 | 74 | 0 | 0.322208 | -0.285189 | 0.322208 | 0.285189 | 1.285714 | 1.857143 | 2.285714 | 16.784417 | 10.071406 | 2.323354 | -2.101277 | 2.130848 | -2.262531 | 6.471911 | -0.418367 | 2.079654 | 3.169619 | 379.782968 | 10.878315 | 6.576548 | 6.576548 | 6.430428 | 3.275311 | 3.275311 | 2.338709 | 2.338709 | 1.447647 | 1.447647 | 0.824465 | 0.824465 | -2.06 | 1,006.552534 | 10.023752 | 3.358499 | 1.650396 | 76.411322 | 0 | 5.697039 | 0 | 5.783245 | 0 | 11.480284 | 30.117899 | 0 | 0 | 5.226526 | 0 | 0 | 12.15204 | 4.923311 | 24.926891 | 11.56649 | 0 | 5.226526 | 0 | 0 | 0 | 33.660437 | 0 | 0 | 0 | 0 | 0 | 0 | 32.130833 | 9.589074 | 10.114318 | 0 | 23.546119 | 0 | 0 | 0 | 120.98 | 33.110405 | 19.703393 | 0 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 10.414506 | 0 | 0 | 30.813762 | 26.696608 | -1.539907 | -2.469537 | 0 | 1.165741 | 0 | 0 | 0 | 14 | 2 | 8 | 1 | 0 | 1 | 0 | 0 | 0 | 7 | 2 | 8 | 2 | 0 | 0 | 0 | 1 | -0.7369 | 38.5864 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 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 | 2 | 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 |
C1=C(C=C(C(=O)C1=O)[N+](=O)[O-])N(O)O
|
1,616 | 11.872241 | 11.872241 | 0.185717 | -4.938716 | 0.355218 | 402.189 | 386.061 | 402.022933 | 142 | 0 | 0.469445 | -0.349377 | 0.469445 | 0.349377 | 1.28 | 1.92 | 2.48 | 31.205998 | 10.167597 | 2.416544 | -2.187564 | 2.444784 | -2.331394 | 7.461164 | -0.04443 | 2.801777 | 2.262737 | 835.998821 | 18.991199 | 12.711848 | 14.500702 | 11.354974 | 6.771085 | 9.831678 | 5.264327 | 7.695652 | 3.316297 | 4.347133 | 2.279096 | 3.194783 | -1.14 | 182,140.740045 | 20.17533 | 7.233874 | 5.676837 | 139.204328 | 24.310509 | 18.435834 | 0 | 0 | 5.559267 | 21.335138 | 23.39311 | 13.924634 | 0 | 0 | 0 | 6.923737 | 18.181117 | 6.606882 | 42.4881 | 15.645394 | 0 | 9.551078 | 0 | 31.780393 | 6.606882 | 32.59838 | 0 | 0 | 11.24901 | 0 | 0 | 15.645394 | 47.939539 | 22.914454 | 6.923737 | 18.212174 | 15.785918 | 0 | 0 | 0 | 197.61 | 51.93712 | 18.719171 | 0 | 11.984273 | 0 | 4.5671 | 13.120581 | 0 | 4.983979 | 9.047494 | 24.310509 | 37.024135 | 0 | 60.651405 | 0 | -1.24879 | 0 | 0 | -2.718493 | 0.698673 | -9.79582 | 0.6 | 25 | 5 | 13 | 0 | 1 | 1 | 0 | 1 | 1 | 8 | 5 | 15 | 6 | 0 | 1 | 1 | 2 | -1.28028 | 79.4999 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O
|
1,617 | 11.952343 | 11.952343 | 0.023896 | -0.590303 | 0.676735 | 330.292 | 316.18 | 330.073953 | 124 | 0 | 0.227525 | -0.507966 | 0.507966 | 0.227525 | 0.916667 | 1.5 | 2.083333 | 16.489294 | 10.037768 | 2.279148 | -2.168272 | 2.505405 | -2.064016 | 5.836845 | 0.348295 | 2.549049 | 2.389024 | 925.242656 | 17.430357 | 12.861385 | 12.861385 | 11.472764 | 6.906655 | 6.906655 | 4.98961 | 4.98961 | 3.592129 | 3.592129 | 2.479887 | 2.479887 | -3.35 | 261,430.438821 | 15.542066 | 5.69264 | 2.264693 | 135.830631 | 29.210459 | 17.073211 | 17.259271 | 16.927814 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 24.265468 | 11.629819 | 14.219595 | 29.210459 | 0 | 0 | 0 | 0 | 0 | 14.219595 | 40.555163 | 0 | 51.394957 | 14.902516 | 0 | 28.747559 | 0 | 29.539177 | 0 | 0 | 0 | 39.543523 | 0 | 22.647398 | 0 | 109.36 | 16.927814 | 20.114119 | 0 | 34.332482 | 5.563451 | 6.066367 | 26.352329 | 12.132734 | 0 | 0 | 13.890877 | 15.717416 | 0 | 11.952343 | 30.068678 | -0.177863 | -1.065598 | 7.107116 | 0 | 0 | 2.564573 | 0.117647 | 24 | 3 | 7 | 1 | 1 | 2 | 1 | 0 | 1 | 7 | 3 | 7 | 3 | 0 | 0 | 0 | 3 | 2.5456 | 85.1344 | 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 | 2 | 0 | 1 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C2=C(C(=C(OC2=CC1=O)C3=CC=C(C=C3)O)OC)O)O
|
1,618 | 12.806764 | 12.806764 | 0.130018 | -0.924437 | 0.199583 | 415.535 | 378.239 | 415.279469 | 168 | 0 | 0.243631 | -0.353058 | 0.353058 | 0.243631 | 0.965517 | 1.551724 | 2 | 16.467019 | 9.844512 | 2.357183 | -2.32306 | 2.220144 | -2.577843 | 5.931899 | -0.137921 | 2.608653 | 5.299329 | 573.827389 | 22.775656 | 18.295385 | 18.295385 | 13.326823 | 9.844305 | 9.844305 | 8.683182 | 8.683182 | 4.293636 | 4.293636 | 2.767717 | 2.767717 | -2.2 | 678,774.02952 | 26.8 | 12.381037 | 10.227984 | 172.241909 | 21.684033 | 12.083682 | 0 | 23.628719 | 0 | 0 | 24.385402 | 5.480097 | 0 | 0 | 34.618686 | 24.677455 | 25.42824 | 0 | 24.385402 | 23.628719 | 0 | 21.430462 | 22.98447 | 66.467748 | 13.089513 | 0 | 0 | 0 | 27.16413 | 0 | 0 | 0 | 54.009166 | 19.178149 | 17.250803 | 54.384066 | 0 | 0 | 0 | 0 | 162.65 | 41.138117 | 19.178149 | 0 | 24.790664 | 12.965578 | 0 | 5.480097 | 27.694949 | 13.847474 | 15.950366 | 10.940921 | 0 | 0 | 49.13085 | 16.681444 | 6.241415 | -2.586013 | -1.727742 | 0.214807 | 11.295239 | 0 | 0.789474 | 29 | 7 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 10 | 11 | 0 | 0 | 0 | 0 | -0.3453 | 108.5457 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 4 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
|
1,619 | 10.55907 | 10.55907 | 0.011733 | -0.826078 | 0.521413 | 231.292 | 210.124 | 231.147058 | 94 | 0 | 0.303183 | -0.48123 | 0.48123 | 0.303183 | 1.125 | 1.75 | 2.1875 | 16.368139 | 9.915476 | 2.163498 | -2.178672 | 2.167502 | -2.281232 | 5.66799 | -0.138324 | 2.136765 | 3.680081 | 228.024452 | 12.552042 | 9.685615 | 9.685615 | 7.430428 | 5.623082 | 5.623082 | 4.210133 | 4.210133 | 2.645936 | 2.645936 | 1.634667 | 1.634667 | -1.1 | 2,010.695558 | 14.9 | 8.098803 | 8.228319 | 95.640075 | 15.946722 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 12.841643 | 25.683286 | 18.883484 | 0 | 19.802129 | 11.938611 | 0 | 0 | 11.651574 | 51.490508 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 28.193506 | 9.589074 | 5.917906 | 45.448667 | 0 | 0 | 0 | 0 | 100.62 | 11.938611 | 9.589074 | 0 | 24.80139 | 6.420822 | 19.262465 | 0 | 0 | 6.923737 | 0 | 15.946722 | 0 | 0 | 20.811398 | 17.106459 | 5.690464 | -1.620886 | -0.129098 | 3.331291 | 1.810373 | 0 | 0.818182 | 16 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 9 | 0 | 0 | 0 | 0 | 1.4596 | 60.113 | 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 | 2 | 0 |
CC(C(CCCCCC(=O)O)CC(=O)O)N
|
1,620 | 13.0307 | 13.0307 | 0.034741 | -4.012808 | 0.327992 | 503.624 | 474.392 | 503.187877 | 186 | 0 | 0.321588 | -0.480047 | 0.480047 | 0.321588 | 0.972222 | 1.638889 | 2.333333 | 32.233273 | 9.891692 | 2.27024 | -2.33582 | 2.304825 | -2.417816 | 7.891613 | -0.138449 | 3.315131 | 1.250305 | 1,441.203471 | 25.122745 | 19.800559 | 20.617055 | 17.403817 | 12.10645 | 13.589613 | 9.24164 | 10.95562 | 6.972567 | 8.460154 | 4.987455 | 6.176642 | -3.62 | 208,815,493.666264 | 24.091139 | 10.164156 | 5.146812 | 210.37635 | 14.990416 | 6.041841 | 0 | 10.023291 | 0 | 5.969305 | 4.794537 | 8.417797 | 4.722095 | 0 | 48.530937 | 60.218288 | 42.297489 | 4.895483 | 18.318862 | 32.582908 | 0 | 9.706073 | 0 | 36.117695 | 17.989423 | 96.186518 | 0 | 0 | 9.622005 | 5.687386 | 0 | 0 | 43.608962 | 21.23865 | 0 | 29.886452 | 89.955099 | 0 | 10.902925 | 0 | 102.5 | 22.034437 | 18.318862 | 0 | 11.316305 | 5.917906 | 48.084919 | 5.563451 | 30.462312 | 30.331835 | 38.871451 | 0 | 28.441631 | 0 | 17.333796 | 10.606684 | 3.955709 | -0.682256 | 23.465957 | 3.844427 | 1.796859 | -4.012808 | 0.25 | 36 | 3 | 7 | 0 | 1 | 1 | 3 | 1 | 4 | 4 | 3 | 8 | 8 | 0 | 1 | 1 | 5 | 4.5261 | 140.82 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O
|
1,621 | 10.148586 | 10.148586 | 0.312602 | 0.312602 | 0.216522 | 591.615 | 556.335 | 590.160261 | 198 | 0 | 0.118904 | -0.507913 | 0.507913 | 0.118904 | 0.842105 | 1.578947 | 2.315789 | 79.918731 | 9.978255 | 2.174603 | -2.16262 | 2.414772 | -2.245142 | 9.103233 | 0.237564 | 3.686435 | 1.228393 | 1,388.859386 | 25.898766 | 21.794886 | 24.197379 | 18.619326 | 13.819098 | 15.428593 | 10.597582 | 12.504118 | 7.858867 | 9.840976 | 5.763434 | 7.575063 | -2.38 | 955,672,526.368541 | 25.874276 | 11.786259 | 5.937701 | 237.530256 | 9.84339 | 18.105906 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 0 | 11.336786 | 28.062678 | 134.4541 | 27.139299 | 0 | 9.84339 | 37.352874 | 0 | 9.799819 | 0 | 38.648865 | 39.330664 | 81.826745 | 0 | 21.939622 | 4.736863 | 0 | 11.499024 | 27.26673 | 54.237011 | 12.965578 | 0 | 42.373641 | 65.13639 | 0 | 20.526743 | 0 | 35.94 | 0 | 5.106527 | 0 | 0 | 5.749512 | 36.566648 | 88.852209 | 17.403153 | 6.066367 | 74.2607 | 4.736863 | 8.358349 | 5.610921 | 6.270969 | 11.36248 | 5.151321 | 1.234615 | 21.133833 | 6.083412 | 7.544098 | 0 | 0.375 | 38 | 1 | 4 | 0 | 2 | 2 | 3 | 1 | 4 | 5 | 1 | 6 | 9 | 0 | 2 | 2 | 6 | 7.6976 | 161.5538 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(S3)C=C(C=C4)O)CC5=CC(=C(C=C5)CN6CCCC6)Br
|
1,622 | 11.664152 | 11.664152 | 0.151945 | -2.977845 | 0.221498 | 377.378 | 362.258 | 377.068156 | 136 | 0 | 0.352175 | -0.476559 | 0.476559 | 0.352175 | 1.269231 | 2 | 2.576923 | 32.178534 | 10.166057 | 2.181667 | -2.11446 | 2.228169 | -2.1703 | 7.721808 | -0.132094 | 2.932477 | 2.641105 | 1,008.161608 | 19.26722 | 13.286141 | 14.180569 | 12.328606 | 7.211959 | 8.574711 | 5.118585 | 6.100282 | 3.362706 | 3.961593 | 2.292958 | 2.834652 | -3.4 | 534,464.513565 | 18.931801 | 8.119133 | 4.36074 | 148.915802 | 20.557678 | 22.219059 | 6.286161 | 5.90718 | 0 | 5.969305 | 9.589074 | 13.212334 | 0 | 0 | 12.142387 | 23.772206 | 17.789564 | 11.316305 | 27.907936 | 40.201366 | 0 | 4.400695 | 5.733667 | 0 | 11.069642 | 59.447947 | 0 | 0 | 11.050456 | 5.817863 | 0 | 0 | 41.840518 | 20.293232 | 0 | 10.357989 | 53.884496 | 0 | 5.516701 | 0 | 148.04 | 34.030535 | 27.907936 | 0 | 16.954419 | 11.802861 | 12.15204 | 0 | 34.863006 | 0 | 5.316789 | 5.733667 | 23.721124 | 0 | 33.904137 | 12.082588 | 5.120081 | -2.809358 | 6.677277 | 4.022737 | 0 | -2.977845 | 0.0625 | 26 | 4 | 9 | 0 | 0 | 0 | 0 | 2 | 2 | 7 | 4 | 10 | 8 | 0 | 0 | 0 | 2 | 0.1553 | 94.5852 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=CC(=C(N2C=C1)NC(=C(CS(=O)=O)C=CC(=O)N)C(=O)O)C=O
|
1,623 | 9.966898 | 9.966898 | 0.027083 | 0.027083 | 0.449988 | 176.22 | 160.092 | 176.127326 | 72 | 0 | 0.09621 | -0.330423 | 0.330423 | 0.09621 | 1.583333 | 2.166667 | 2.5 | 16.625907 | 10.315848 | 2.147385 | -2.271845 | 2.022133 | -2.42209 | 4.552906 | -0.25953 | 2.038509 | 3.93623 | 130.716493 | 9.560478 | 7.473124 | 7.473124 | 5.629428 | 3.91995 | 3.91995 | 2.749027 | 2.749027 | 1.490226 | 1.490226 | 0.854387 | 0.854387 | -0.72 | 356.739076 | 11.28 | 5.870733 | 3.607551 | 71.806796 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 5.207253 | 0 | 5.008913 | 4.907065 | 5.281223 | 26.813052 | 12.586597 | 5.285885 | 5.207253 | 0 | 0 | 10.290136 | 11.019552 | 26.310137 | 13.089513 | 4.907065 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 34.628743 | 0 | 4.907065 | 20.268296 | 5.285885 | 0 | 0 | 0 | 82.16 | 0 | 4.907065 | 0 | 6.041841 | 24.791558 | 0 | 5.008913 | 0 | 13.847474 | 5.285885 | 10.940921 | 0 | 0 | 9.966898 | 13.091149 | 5.283007 | 0 | 0.027083 | 0.713056 | 4.752141 | 0 | 1 | 12 | 3 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 6 | 6 | 0 | 0 | 0 | 0 | 0.3332 | 44.9339 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 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 |
CC(C)N(CCCN)N(N=O)O
|
1,624 | 5.507465 | 5.507465 | 0.828125 | 0.828125 | 0.598154 | 186.343 | 160.135 | 186.209599 | 80 | 0 | -0.000672 | -0.330425 | 0.330425 | 0.000672 | 0.846154 | 1.307692 | 1.692308 | 15.109824 | 10.227612 | 2.013555 | -2.208092 | 1.991952 | -2.280187 | 4.574946 | 0.263406 | 2.167177 | 3.46799 | 75.071519 | 9.941311 | 9.388525 | 9.388525 | 6.346065 | 5.771145 | 5.771145 | 3.690976 | 3.690976 | 2.334256 | 2.334256 | 1.413745 | 1.413745 | -0.08 | 758.511806 | 12.92 | 10.003893 | 8.25557 | 83.488397 | 10.633577 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26.689118 | 45.44149 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 5.733667 | 45.951583 | 26.179026 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 31.078935 | 0 | 0 | 45.951583 | 0 | 0 | 0 | 0 | 29.26 | 0 | 0 | 0 | 0 | 0 | 12.965578 | 45.317556 | 0 | 0 | 18.747384 | 5.733667 | 0 | 0 | 2.555417 | 0 | 5.507465 | 0 | 0 | 6.395337 | 9.041781 | 0 | 1 | 13 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 9 | 0 | 0 | 0 | 0 | 2.2374 | 59.9274 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)CCCN
|
1,625 | 12.979282 | 12.979282 | 0.170573 | -0.282486 | 0.879732 | 322.364 | 304.22 | 322.131742 | 122 | 0 | 0.211383 | -0.391572 | 0.391572 | 0.211383 | 1.166667 | 1.833333 | 2.416667 | 16.25071 | 9.939305 | 2.412174 | -2.151977 | 2.375289 | -2.230274 | 6.249816 | 0.0963 | 3.218242 | 1.935406 | 893.080877 | 17.007707 | 13.613803 | 13.613803 | 11.540913 | 7.994123 | 7.994123 | 6.358259 | 6.358259 | 4.830321 | 4.830321 | 3.566982 | 3.566982 | -2.66 | 524,071.401725 | 14.902364 | 5.175588 | 1.978517 | 139.367955 | 14.573537 | 5.693928 | 0 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 30.331835 | 12.487189 | 31.273741 | 23.561301 | 14.695602 | 11.56649 | 0 | 9.467009 | 7.047672 | 19.57246 | 6.544756 | 58.925726 | 0 | 11.257379 | 0 | 0 | 0 | 0 | 38.726624 | 13.654554 | 0 | 33.333643 | 42.104895 | 0 | 11.257379 | 0 | 62.31 | 0 | 14.695602 | 0 | 24.215213 | 22.51787 | 17.802136 | 6.07602 | 11.614772 | 42.155482 | 0 | 0 | 1.731541 | 0 | 27.551739 | 9.935679 | 3.275616 | -0.352905 | 9.804557 | 1.434617 | 2.517594 | 1.768229 | 0.263158 | 24 | 1 | 5 | 1 | 1 | 2 | 1 | 1 | 2 | 5 | 1 | 5 | 3 | 0 | 1 | 1 | 4 | 2.1514 | 89.6838 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 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 | 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 |
CC1CN1C2=CC(=O)C3=C(C2=O)C(=C(N3C)C4=CC=CC=C4)CO
|
1,626 | 11.119549 | 11.119549 | 0.042963 | -1.676391 | 0.709854 | 259.217 | 250.145 | 259.048072 | 96 | 0 | 0.39424 | -0.477583 | 0.477583 | 0.39424 | 0.947368 | 1.526316 | 2.052632 | 16.379567 | 10.047376 | 2.169605 | -2.082546 | 2.238131 | -2.227 | 6.365388 | -0.147121 | 2.370456 | 2.564924 | 692.493097 | 13.991199 | 9.583274 | 9.583274 | 8.986071 | 5.291637 | 5.291637 | 3.809372 | 3.809372 | 2.558712 | 2.558712 | 1.696435 | 1.696435 | -2.89 | 17,840.05475 | 12.563899 | 4.771172 | 2.518774 | 106.83079 | 15.529843 | 0 | 0 | 0 | 0 | 17.84579 | 4.794537 | 9.589074 | 0 | 0 | 24.265468 | 22.905183 | 0 | 11.250838 | 24.596666 | 34.305625 | 0 | 0 | 0 | 0 | 5.316789 | 41.961654 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 28.058845 | 9.589074 | 0 | 10.357989 | 36.398202 | 0 | 10.772448 | 0 | 103.7 | 17.84579 | 14.383612 | 0 | 11.250838 | 10.772448 | 0 | 12.132734 | 24.265468 | 0 | 5.316789 | 10.213055 | 0 | 0 | 32.726538 | 21.058847 | -0.201944 | -4.200259 | 9.783485 | 0 | 0 | 0 | 0 | 19 | 3 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 3 | 6 | 2 | 0 | 0 | 0 | 2 | 1.5611 | 67.1728 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 |
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O
|
1,627 | 10.649208 | 10.649208 | 0.035494 | -4.257577 | 0.634385 | 217.117 | 209.053 | 217.014009 | 76 | 0 | 0.354285 | -0.476502 | 0.476502 | 0.354285 | 1.5 | 2.142857 | 2.642857 | 31.19089 | 10.201295 | 2.193419 | -2.051474 | 2.389768 | -2.048785 | 7.504227 | 0.068929 | 2.012103 | 3.082191 | 398.821557 | 10.767585 | 6.991722 | 7.886149 | 6.399665 | 3.617234 | 5.414838 | 2.639083 | 4.284679 | 1.470166 | 2.222796 | 0.980663 | 1.679646 | -1.23 | 917.519095 | 10.848309 | 3.875068 | 2.91794 | 79.388099 | 14.893351 | 0 | 5.693928 | 0 | 0 | 13.565068 | 4.565048 | 9.778516 | 0 | 0 | 6.066367 | 11.629819 | 6.196844 | 6.16191 | 24.252936 | 13.565068 | 0 | 4.983979 | 0 | 6.16191 | 0 | 29.586957 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 25.846634 | 10.726958 | 0 | 16.051917 | 18.329578 | 0 | 0 | 0 | 107.72 | 19.726978 | 9.359585 | 0 | 11.257379 | 0 | 0 | 18.329578 | 0 | 0 | 4.983979 | 14.893351 | 10.649208 | 0 | 31.447046 | 8.64703 | -0.287816 | -1.297176 | 2.756921 | 0.647919 | 0 | -4.257577 | 0.142857 | 14 | 3 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 7 | 3 | 0 | 0 | 0 | 1 | 0.4575 | 46.9444 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O
|
1,628 | 10.756605 | 10.756605 | 0.567577 | -0.773673 | 0.48778 | 162.279 | 152.199 | 162.017307 | 52 | 0 | 0.042584 | -0.258939 | 0.258939 | 0.042584 | 1.555556 | 2.222222 | 2.666667 | 32.197235 | 10.75004 | 1.886024 | -1.882726 | 1.851878 | -1.956912 | 7.851743 | 0.686621 | 1.845724 | 3.378555 | 129.01955 | 7.112884 | 5.117081 | 6.828005 | 4.30806 | 2.560294 | 4.564726 | 1.446608 | 3.29107 | 0.69127 | 2.073811 | 0.349845 | 1.307735 | -0.02 | 90.440465 | 8.98 | 6.105313 | 5.857259 | 63.714076 | 0 | 0 | 0 | 0 | 0 | 0 | 4.208898 | 0 | 12.628789 | 6.578936 | 12.15204 | 5.408052 | 22.305276 | 0 | 4.208898 | 23.428358 | 0 | 0 | 0 | 0 | 11.505707 | 24.139028 | 0 | 0 | 0 | 0 | 0 | 12.628789 | 15.714606 | 10.799569 | 0 | 0 | 24.139028 | 0 | 0 | 0 | 17.07 | 10.799569 | 4.208898 | 0 | 0 | 11.505707 | 0 | 0 | 17.560092 | 0 | 19.207725 | 0 | 10.756605 | 3.822536 | 0 | 1.598203 | 0 | 1.146466 | 0 | 3.421816 | 3.472491 | -0.773673 | 0.333333 | 9 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 0 | 0 | 0 | 0 | 1.3646 | 46.1994 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCS(=O)CC=CS
|
1,629 | 13.559377 | 13.559377 | 0.107374 | -0.86939 | 0.279218 | 468.557 | 440.333 | 468.216141 | 178 | 0 | 0.251706 | -0.383682 | 0.383682 | 0.251706 | 0.828571 | 1.4 | 2.028571 | 16.160973 | 9.882266 | 2.32449 | -2.33783 | 2.249035 | -2.464867 | 6.014713 | -0.134251 | 2.916119 | 1.481467 | 1,219.219395 | 24.785882 | 19.31534 | 19.31534 | 16.935561 | 11.621041 | 11.621041 | 8.641473 | 8.641473 | 6.326781 | 6.326781 | 4.358293 | 4.358293 | -4.26 | 91,796,266.438844 | 23.883372 | 10.778285 | 5.63287 | 204.008685 | 15.950366 | 11.877461 | 5.783245 | 5.90718 | 5.90718 | 0 | 19.792895 | 0 | 0 | 0 | 72.796405 | 30.537829 | 35.697773 | 0 | 14.383612 | 23.433224 | 5.409284 | 10.216698 | 11.651574 | 18.883484 | 13.089513 | 107.182945 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 41.422647 | 4.794537 | 11.32719 | 50.726364 | 84.929139 | 0 | 0 | 0 | 116.35 | 11.949021 | 14.383612 | 0 | 23.443951 | 48.184962 | 0 | 6.066367 | 35.231745 | 48.530937 | 5.316789 | 11.142951 | 0 | 0 | 41.156152 | 10.478103 | 7.681779 | -0.789736 | 23.924734 | 1.157898 | 0.89107 | 0 | 0.214286 | 35 | 4 | 7 | 0 | 1 | 1 | 3 | 0 | 3 | 4 | 3 | 7 | 7 | 0 | 1 | 1 | 4 | 3.56327 | 134.1838 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCC1C(=O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)NC(=O)C4=CC=CC(=C4)C(=N)N
|
1,630 | 12.90618 | 12.90618 | 0.130683 | -0.296001 | 0.699149 | 373.246 | 356.11 | 372.036107 | 118 | 0 | 0.289752 | -0.480381 | 0.480381 | 0.289752 | 1.043478 | 1.695652 | 2.347826 | 79.918731 | 9.824199 | 2.266914 | -2.215006 | 2.36149 | -2.185974 | 9.102996 | 0.325309 | 2.520679 | 2.266212 | 894.626943 | 16.560113 | 12.915177 | 14.501174 | 10.986071 | 7.489063 | 8.282061 | 5.919412 | 6.835088 | 4.020144 | 4.54881 | 2.973842 | 3.238175 | -2.07 | 167,342.81157 | 15.811596 | 6.203557 | 2.909154 | 142.258051 | 9.523678 | 5.58302 | 0 | 5.42879 | 5.946308 | 0 | 4.794537 | 0 | 0 | 0 | 54.042887 | 35.746826 | 10.390626 | 10.949676 | 9.523678 | 26.899188 | 0 | 0 | 5.917906 | 19.76538 | 0 | 74.353887 | 0 | 5.946308 | 5.42879 | 0 | 5.946308 | 15.929944 | 5.106527 | 0 | 5.917906 | 30.892283 | 62.215344 | 0 | 10.969244 | 0 | 50.44 | 0 | 9.901065 | 0 | 23.21091 | 16.532696 | 10.036171 | 0 | 24.265468 | 38.112943 | 15.929944 | 4.417151 | 6.467115 | 3.419708 | 12.90618 | 10.837602 | 1.518643 | -0.397766 | 14.774745 | 0 | 4.057107 | 0 | 0.210526 | 23 | 1 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 1 | 4 | 3 | 0 | 0 | 0 | 3 | 5.049 | 94.9718 | 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 | 2 | 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 | 0 | 0 |
CC(C)C(C1=CC=C(C=C1)Br)C2=C(OC3=CC=CC=C3C2=O)O
|
1,631 | 12.256629 | 12.256629 | 0.078946 | -0.11279 | 0.8721 | 335.407 | 314.239 | 335.163377 | 128 | 0 | 0.231843 | -0.367982 | 0.367982 | 0.231843 | 1 | 1.72 | 2.44 | 16.150928 | 9.929427 | 2.295803 | -2.337686 | 2.342173 | -2.452057 | 6.025213 | -0.118258 | 2.97894 | 1.44632 | 779.783205 | 17.225404 | 14.01996 | 14.01996 | 12.241515 | 8.674413 | 8.674413 | 6.628085 | 6.628085 | 5.115212 | 5.115212 | 3.642518 | 3.642518 | -2.82 | 961,363.622382 | 15.692856 | 6.589177 | 3.094296 | 146.788946 | 15.116608 | 0 | 0 | 12.317275 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 30.331835 | 35.746826 | 37.553798 | 5.917906 | 9.589074 | 23.692048 | 0 | 4.89991 | 0 | 12.338728 | 36.395724 | 59.65784 | 0 | 0 | 10.216698 | 11.374773 | 0 | 0 | 43.39621 | 16.009896 | 0 | 17.044809 | 48.530937 | 0 | 0 | 0 | 52.65 | 0 | 9.589074 | 0 | 11.825086 | 6.420822 | 49.40341 | 5.687386 | 4.89991 | 24.265468 | 34.482167 | 0 | 0 | 0 | 27.157616 | 2.960158 | 4.34855 | -0.033845 | 16.350736 | 1.631916 | 3.251535 | 0 | 0.3 | 25 | 1 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 3 | 1 | 5 | 4 | 0 | 1 | 1 | 4 | 2.2434 | 97.8087 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCN1C=O)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O
|
1,632 | 10.116234 | 10.116234 | 0.289035 | 0.289035 | 0.242804 | 543.733 | 506.437 | 543.255563 | 204 | 0 | 0.212736 | -0.507913 | 0.507913 | 0.212736 | 0.794872 | 1.487179 | 2.153846 | 32.133534 | 9.991669 | 2.165736 | -2.147934 | 2.409093 | -2.246745 | 7.221189 | 0.231767 | 3.727049 | 1.151309 | 1,358.195626 | 26.442736 | 22.47949 | 23.295987 | 19.208643 | 14.212493 | 15.028989 | 10.590459 | 11.642658 | 7.810278 | 9.054182 | 5.639316 | 6.884021 | -3.13 | 1,771,241,151.720248 | 26.11115 | 12.368467 | 6.545023 | 234.360844 | 14.580253 | 24.712788 | 0 | 5.879988 | 0 | 0 | 9.799819 | 4.983979 | 0 | 11.336786 | 12.132734 | 111.194463 | 40.493242 | 0 | 14.580253 | 21.42293 | 0 | 14.783798 | 0 | 32.104108 | 52.482302 | 71.92105 | 0 | 27.819611 | 9.473726 | 0 | 17.379012 | 11.336786 | 72.372628 | 6.420822 | 0 | 36.810189 | 60.794147 | 0 | 20.526743 | 0 | 58.06 | 0 | 5.106527 | 0 | 5.749512 | 12.48687 | 42.1301 | 73.252587 | 17.403153 | 24.395945 | 45.115633 | 9.473726 | 13.019445 | 1.700359 | 10.713386 | 11.287234 | 3.548515 | 1.873629 | 18.206332 | 7.900437 | 8.083998 | 0 | 0.40625 | 39 | 1 | 6 | 0 | 2 | 2 | 2 | 2 | 4 | 7 | 1 | 7 | 11 | 0 | 2 | 2 | 6 | 6.2089 | 158.3068 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=C3C=CC(=C4)O)C5=CN=C(C=C5)OCCN6CCCC6
|
1,633 | 6.058814 | 6.058814 | 0.755407 | 0.755407 | 0.207953 | 526.746 | 488.442 | 526.265399 | 198 | 0 | 0.118904 | -0.492264 | 0.492264 | 0.118904 | 0.631579 | 1.184211 | 1.789474 | 32.133534 | 9.986617 | 2.155261 | -2.149728 | 2.400229 | -2.245238 | 7.220965 | 0.237465 | 3.7287 | 1.130606 | 1,303.344493 | 25.572493 | 22.239763 | 23.05626 | 18.814796 | 14.218405 | 15.034901 | 10.545422 | 11.597621 | 7.868899 | 9.131034 | 5.71532 | 6.942299 | -2.86 | 1,261,256,925.764355 | 25.419913 | 12.332042 | 6.227864 | 230.346962 | 9.473726 | 24.712788 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 0 | 11.336786 | 30.331835 | 122.824282 | 22.66658 | 0 | 9.473726 | 21.42293 | 0 | 9.799819 | 0 | 32.104108 | 52.482302 | 83.923308 | 0 | 21.939622 | 9.473726 | 0 | 11.499024 | 11.336786 | 62.282122 | 6.420822 | 0 | 36.810189 | 72.796405 | 0 | 20.526743 | 0 | 24.94 | 0 | 0 | 0 | 0 | 0 | 44.223122 | 83.515958 | 0 | 11.336786 | 82.596224 | 9.473726 | 13.432328 | 1.886192 | 6.33004 | 1.351277 | 3.967153 | 1.916292 | 26.170098 | 6.197324 | 8.415963 | 0 | 0.393939 | 38 | 0 | 4 | 0 | 2 | 2 | 3 | 1 | 4 | 5 | 0 | 5 | 11 | 0 | 2 | 2 | 6 | 7.1083 | 158.847 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 |
C1CCN(C1)CCOC2=CC=C(C=C2)CC3=C(SC4=CC=CC=C43)C5=CC=C(C=C5)OCCN6CCCC6
|
1,634 | 12.986306 | 12.986306 | 0.21426 | -5.153173 | 0.495052 | 488.488 | 465.304 | 488.134125 | 180 | 0 | 0.451703 | -0.3441 | 0.451703 | 0.3441 | 1.060606 | 1.666667 | 2.181818 | 32.23862 | 9.991602 | 2.445447 | -2.227765 | 2.21916 | -2.504982 | 7.903066 | -0.174477 | 2.737925 | 2.483518 | 1,178.421774 | 24.974327 | 17.933856 | 18.750353 | 15.263875 | 9.674647 | 11.15781 | 7.350406 | 8.969652 | 4.603566 | 5.629666 | 2.943718 | 3.490646 | -3.19 | 8,128,253.193173 | 26.065442 | 10.168759 | 6.648334 | 187.729508 | 5.316789 | 12.232143 | 0 | 5.90718 | 21.551841 | 6.176299 | 23.672806 | 4.722095 | 21.589042 | 0 | 44.17931 | 23.614092 | 7.047672 | 11.735769 | 31.178116 | 27.58714 | 0 | 14.605983 | 5.917906 | 32.61037 | 11.769767 | 52.818374 | 0 | 11.257379 | 20.320245 | 18.858631 | 0 | 0 | 43.941133 | 26.34316 | 5.917906 | 13.847474 | 47.259107 | 0 | 11.257379 | 0 | 126.37 | 52.139823 | 35.972654 | 0 | 11.381314 | 5.563451 | 11.614772 | 25.980209 | 30.331835 | 14.760978 | 0 | 0 | 67.227851 | 0 | 37.29357 | 2.036849 | -0.582608 | -4.01539 | 9.048166 | -5.153173 | 1.915824 | -2.937755 | 0.35 | 33 | 3 | 9 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 3 | 13 | 9 | 0 | 0 | 0 | 2 | 1.6636 | 115.5709 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 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 | 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 |
CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)NC)C2=CC=CC=C2
|
1,635 | 12.760987 | 12.760987 | 0.088037 | -1.200415 | 0.193965 | 542.713 | 496.345 | 542.324354 | 216 | 0 | 0.312953 | -0.480718 | 0.480718 | 0.312953 | 1.102564 | 1.769231 | 2.333333 | 16.545343 | 9.403698 | 2.69075 | -2.63468 | 2.730291 | -2.613204 | 5.914239 | -0.194494 | 3.033898 | 1.723887 | 1,117.55137 | 29.129028 | 24.581569 | 24.581569 | 18.056275 | 14.481486 | 14.481486 | 14.008319 | 14.008319 | 11.78818 | 11.78818 | 9.798401 | 9.798401 | -2.28 | 187,105,178.680558 | 29.696625 | 9.969555 | 4.341642 | 231.998027 | 19.744455 | 17.805117 | 5.783245 | 0 | 0 | 11.938611 | 14.383612 | 0 | 0 | 0 | 37.993441 | 93.452945 | 25.180371 | 6.103966 | 34.128066 | 24.008016 | 0 | 0 | 45.331586 | 105.619845 | 0 | 23.298249 | 0 | 0 | 0 | 0 | 0 | 0 | 46.429004 | 23.915012 | 45.331586 | 93.411912 | 23.298249 | 0 | 0 | 0 | 117.97 | 35.47944 | 29.391204 | 0 | 46.202756 | 19.262465 | 31.12173 | 12.496842 | 12.999757 | 13.847474 | 26.847232 | 4.736863 | 5.587579 | 0 | 49.628225 | 21.915541 | -0.0877 | -2.426133 | 0 | 7.328299 | 13.387523 | 0 | 0.75 | 39 | 2 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 7 | 7 | 3 | 0 | 3 | 4 | 5.2993 | 146.4886 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 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 |
CC(=CC(=O)CC(C=O)C1C(CC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)OC(=O)C)C)C)C)O)C
|
1,636 | 13.29931 | 13.29931 | 0.164271 | -0.554832 | 0.522855 | 448.091 | 405.755 | 447.290407 | 174 | 0 | 0.136383 | -0.388245 | 0.388245 | 0.136383 | 0.935484 | 1.741935 | 2.548387 | 35.495745 | 9.516566 | 2.639897 | -2.594306 | 2.663888 | -2.667916 | 6.203733 | -0.175335 | 3.089711 | 1.307152 | 753.518466 | 21.706378 | 19.732317 | 20.488246 | 14.697362 | 13.330082 | 13.766518 | 13.160004 | 13.777217 | 11.767441 | 12.163833 | 10.331425 | 10.618708 | -0.12 | 14,717,833.483194 | 21.415766 | 7.188518 | 3.007364 | 193.211615 | 5.106527 | 5.783245 | 0 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 11.60094 | 13.847474 | 105.130643 | 36.847169 | 5.601051 | 9.901065 | 17.384185 | 0 | 4.89991 | 52.758239 | 95.578586 | 13.089513 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 45.899174 | 4.794537 | 52.758239 | 78.558606 | 0 | 0 | 0 | 0 | 40.54 | 5.601051 | 9.901065 | 0 | 16.709984 | 47.332522 | 44.566771 | 32.228043 | 0 | 0 | 25.671121 | 11.60094 | 0 | 6.542268 | 15.973974 | 12.021135 | -0.390561 | 5.220901 | 0.35431 | 10.04747 | 9.341615 | 0 | 0.962963 | 31 | 1 | 3 | 4 | 2 | 6 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 4 | 2 | 6 | 6 | 5.1328 | 123.8868 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Cl)C)(C)O
|
1,637 | 5.048611 | 5.048611 | 0.356481 | 0.356481 | 0.440166 | 84.082 | 80.05 | 84.043596 | 32 | 0 | 0.215233 | -0.368174 | 0.368174 | 0.215233 | 1.833333 | 2.666667 | 2.833333 | 15.230564 | 11.120753 | 1.751527 | -1.678426 | 1.762651 | -1.83882 | 5.073701 | 1.09815 | 1.863826 | 3.049648 | 109.108506 | 4.405777 | 3.049128 | 3.049128 | 2.893847 | 1.502287 | 1.502287 | 0.870713 | 0.870713 | 0.433655 | 0.433655 | 0.214939 | 0.214939 | -1.06 | 33.548875 | 3.142429 | 0.965202 | 0.313601 | 34.388204 | 5.733667 | 6.32732 | 0 | 5.948339 | 0 | 0 | 0 | 10.08266 | 5.098682 | 0 | 0 | 0 | 0 | 0 | 0 | 5.948339 | 0 | 15.181342 | 0 | 0 | 5.733667 | 6.32732 | 0 | 0 | 5.733667 | 5.948339 | 0 | 0 | 15.181342 | 0 | 0 | 0 | 6.32732 | 0 | 0 | 0 | 67.59 | 0 | 0 | 0 | 0 | 5.948339 | 0 | 6.32732 | 0 | 0 | 15.181342 | 5.733667 | 0 | 0 | 3.527778 | 5.877315 | 5.048611 | 0.356481 | 0 | 1.356481 | 0 | 0 | 0 | 6 | 3 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | -0.6131 | 20.7951 | 0 | 0 | 0 | 1 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 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=NNC(=N1)N
|
1,638 | 11.059197 | 11.059197 | 0.005952 | -0.472315 | 0.741292 | 197.665 | 185.569 | 197.060742 | 70 | 0 | 0.164036 | -0.321194 | 0.321194 | 0.164036 | 1.384615 | 2 | 2.538462 | 35.495663 | 10.043755 | 2.113334 | -2.073349 | 2.021876 | -2.330342 | 6.278715 | -0.117409 | 2.17834 | 2.547231 | 273.513052 | 9.681798 | 7.241878 | 7.997807 | 6.236382 | 4.119433 | 4.653955 | 2.896159 | 3.16342 | 1.84371 | 2.107122 | 1.080961 | 1.279157 | -0.86 | 949.756396 | 10.222372 | 4.997 | 3.167787 | 82.695851 | 5.733667 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 11.60094 | 30.331835 | 11.984273 | 0 | 11.921844 | 4.794537 | 17.384185 | 0 | 0 | 5.733667 | 12.462662 | 5.880003 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 11.60094 | 17.705089 | 11.215359 | 0 | 5.563451 | 30.331835 | 0 | 0 | 0 | 43.09 | 6.041841 | 4.794537 | 0 | 11.663248 | 6.420822 | 5.563451 | 0 | 0 | 30.331835 | 0 | 17.334607 | 0 | 5.383543 | 11.059197 | 0 | 6.689165 | -0.111952 | 9.195927 | 0.561898 | 0 | 0 | 0.3 | 13 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 4 | 0 | 0 | 0 | 1 | 1.3643 | 53.8484 | 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 | 1 | 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 |
C1=CC=C(C=C1)CC(C(=O)CCl)N
|
1,639 | 10.853636 | 10.853636 | 0.201133 | -4.028667 | 0.707347 | 249.634 | 236.53 | 249.032158 | 84 | 0 | 0.325727 | -0.329846 | 0.329846 | 0.325727 | 1.333333 | 1.866667 | 2.266667 | 35.495691 | 10.016455 | 2.21148 | -2.153163 | 2.392652 | -2.159101 | 7.513272 | 0.368596 | 2.141406 | 2.8328 | 362.125136 | 11.474691 | 8.006169 | 9.656525 | 6.920834 | 4.422571 | 6.59814 | 3.331435 | 5.462388 | 2.084149 | 3.252568 | 1.338066 | 2.398128 | -0.38 | 1,636.03384 | 12.688399 | 5.101742 | 4.325258 | 93.220794 | 15.520491 | 0 | 0 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 23.733674 | 24.240942 | 10.940539 | 6.16191 | 14.351871 | 19.196702 | 0 | 0 | 5.733667 | 5.917906 | 12.706666 | 34.851553 | 0 | 0 | 5.733667 | 0 | 0 | 19.196702 | 22.49349 | 4.565048 | 0 | 11.481358 | 24.265468 | 5.022633 | 0 | 0 | 83.55 | 7.595762 | 4.565048 | 0 | 18.624572 | 5.022633 | 5.563451 | 0 | 24.265468 | 0 | 0 | 27.121431 | 10.853636 | 5.707842 | 17.729142 | 0.588612 | 6.270212 | -0.330463 | 6.822906 | -0.231019 | 0.201133 | -4.028667 | 0.333333 | 15 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 3 | 6 | 4 | 0 | 0 | 0 | 1 | 1.56 | 60.1585 | 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 | 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 |
C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
|
1,640 | 12.702762 | 12.702762 | 0.12296 | -0.899352 | 0.8069 | 273.336 | 254.184 | 273.147727 | 106 | 0 | 0.257502 | -0.316977 | 0.316977 | 0.257502 | 1.3 | 2.05 | 2.75 | 16.168978 | 9.855891 | 2.482918 | -2.43361 | 2.296394 | -2.657657 | 5.889045 | -0.16253 | 2.878138 | 1.831107 | 519.109728 | 14.164926 | 11.36526 | 11.36526 | 9.637977 | 7.005688 | 7.005688 | 5.664005 | 5.664005 | 4.271359 | 4.271359 | 3.133088 | 3.133088 | -1.72 | 56,008.56479 | 13.271737 | 4.995061 | 2.126332 | 117.856958 | 10.528205 | 17.866927 | 0 | 0 | 5.90718 | 0 | 9.80345 | 5.008913 | 0 | 0 | 30.331835 | 24.825916 | 13.089513 | 0 | 9.589074 | 12.19334 | 0 | 10.017825 | 5.733667 | 30.843231 | 13.089513 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 46.881444 | 16.009896 | 0 | 18.405095 | 30.331835 | 0 | 0 | 0 | 66.64 | 5.538925 | 9.589074 | 0 | 11.949021 | 19.262465 | 24.939125 | 0 | 5.008913 | 35.340748 | 0 | 5.733667 | 0 | 0 | 23.818302 | 3.538634 | 6.528666 | -0.12296 | 9.455427 | 2.702589 | 1.496009 | 0 | 0.466667 | 20 | 2 | 5 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 1 | 5 | 3 | 0 | 2 | 2 | 3 | 0.3471 | 74.5694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN2CCC(C(=O)N2C1C=O)(CC3=CC=CC=C3)N
|
1,641 | 13.015239 | 13.015239 | 0.126032 | -3.718525 | 0.659376 | 368.458 | 348.298 | 368.119464 | 134 | 0 | 0.263888 | -0.455209 | 0.455209 | 0.263888 | 0.923077 | 1.538462 | 2.115385 | 32.233427 | 10.266519 | 2.239518 | -2.22899 | 2.312048 | -2.302968 | 7.924337 | 0.484357 | 2.652476 | 1.920245 | 974.452837 | 18.570703 | 14.370217 | 15.186714 | 12.519205 | 8.223298 | 9.663361 | 5.620091 | 7.482401 | 3.871654 | 5.7706 | 2.608255 | 4.117819 | -2.99 | 828,421.317369 | 17.820887 | 7.492485 | 3.649697 | 153.249521 | 10.47053 | 11.499024 | 0 | 0 | 10.023291 | 0 | 4.305216 | 8.417797 | 0 | 0 | 36.398202 | 49.388307 | 6.544756 | 16.270256 | 13.15466 | 21.398064 | 0 | 0 | 0 | 11.819221 | 16.58364 | 78.862772 | 0 | 11.499024 | 14.775746 | 11.374773 | 11.499024 | 0 | 14.962553 | 10.023291 | 0 | 6.923737 | 83.758255 | 0 | 0 | 0 | 72.63 | 10.023291 | 8.417797 | 0 | 10.58287 | 23.731166 | 0 | 16.43795 | 49.388307 | 24.265468 | 0 | 10.47053 | 33.09202 | 0 | 0.126032 | 0 | 6.910651 | 1.048321 | 22.685043 | 0 | 2.106457 | -3.718525 | 0.1 | 26 | 2 | 5 | 0 | 0 | 0 | 3 | 0 | 3 | 4 | 1 | 6 | 6 | 0 | 0 | 0 | 3 | 4.2763 | 104.0182 | 0 | 0 | 0 | 1 | 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 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC=C3)N
|
1,642 | 12.970695 | 12.970695 | 0.159722 | -0.898313 | 0.24108 | 531.697 | 490.369 | 531.309707 | 208 | 0 | 0.257756 | -0.483229 | 0.483229 | 0.257756 | 0.871795 | 1.512821 | 2.128205 | 16.483322 | 9.921591 | 2.267181 | -2.290102 | 2.221005 | -2.491153 | 5.942187 | -0.124335 | 2.882326 | 1.713445 | 1,191.593582 | 28.363232 | 23.31534 | 23.31534 | 18.617101 | 13.487722 | 13.487722 | 10.59833 | 10.59833 | 6.655672 | 6.655672 | 4.706399 | 4.706399 | -3.84 | 291,030,455.983593 | 29.712088 | 14.351121 | 9.445283 | 231.325219 | 26.210635 | 5.749512 | 6.606882 | 0 | 11.814359 | 0 | 9.589074 | 0 | 0 | 0 | 62.378411 | 79.983668 | 17.292679 | 12.145807 | 19.432465 | 17.501746 | 0 | 10.633577 | 5.917906 | 65.145062 | 12.340549 | 95.050211 | 0 | 5.749512 | 21.104108 | 5.687386 | 5.749512 | 0 | 41.715417 | 11.215359 | 19.76538 | 53.737461 | 72.796405 | 0 | 0 | 0 | 113.68 | 12.145807 | 14.695602 | 0 | 30.883904 | 35.759899 | 16.690354 | 0 | 24.265468 | 62.378411 | 24.481052 | 10.47053 | 5.844352 | 0 | 25.893757 | 17.425301 | 9.747826 | 0.443953 | 21.436417 | 0.509748 | 7.865314 | 0 | 0.375 | 39 | 5 | 7 | 0 | 0 | 0 | 3 | 0 | 3 | 5 | 4 | 7 | 13 | 0 | 0 | 0 | 3 | 4.58764 | 155.6751 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 0 |
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC=C(C=C3)N)O
|
1,643 | 10.519815 | 10.519815 | 0.444444 | -0.451574 | 0.547342 | 136.154 | 128.09 | 136.063663 | 52 | 0 | 0.248273 | -0.398709 | 0.398709 | 0.248273 | 1.4 | 2.1 | 2.5 | 16.146266 | 10.1766 | 1.96704 | -1.942641 | 2.040165 | -2.102398 | 5.930391 | 0.10001 | 1.875714 | 3.069899 | 257.537949 | 7.560478 | 5.37235 | 5.37235 | 4.698377 | 2.852842 | 2.852842 | 1.989714 | 1.989714 | 1.171145 | 1.171145 | 0.691938 | 0.691938 | -1.51 | 178.192787 | 6.607786 | 2.389633 | 1.253905 | 58.637649 | 11.467335 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 18.199101 | 11.250838 | 0 | 4.794537 | 11.594566 | 0 | 0 | 5.733667 | 0 | 5.733667 | 29.82892 | 0 | 0 | 11.467335 | 5.687386 | 0 | 0 | 5.90718 | 0 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 69.11 | 5.90718 | 4.794537 | 0 | 0 | 11.250838 | 0 | 0 | 24.265468 | 0 | 0 | 11.467335 | 0 | 0 | 10.519815 | 0 | 11.373333 | -0.451574 | 6.558426 | 0 | 0 | 0 | 0 | 10 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 1 | 0.3677 | 39.3723 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)N)C(=O)N
|
1,644 | 9.890139 | 9.890139 | 0.232639 | -3.766273 | 0.502646 | 139.176 | 130.104 | 139.030314 | 50 | 0 | 0.264397 | -0.330438 | 0.330438 | 0.264397 | 1.5 | 2 | 2.125 | 32.239739 | 10.506116 | 1.998254 | -1.897678 | 1.832253 | -2.088234 | 7.852809 | 0.481147 | 1.592 | 3.420929 | 138.607525 | 6.62132 | 4.370629 | 5.187126 | 3.56066 | 2.212831 | 3.821996 | 1.428267 | 3.000344 | 0.606415 | 1.410998 | 0.265734 | 0.797203 | -0.13 | 36.616003 | 7.87 | 3.008747 | 5.87 | 48.437662 | 5.733667 | 0 | 0 | 0 | 10.118127 | 0 | 4.55275 | 0 | 8.417797 | 0 | 0 | 12.965578 | 0 | 5.752854 | 12.970547 | 10.118127 | 0 | 0 | 5.733667 | 6.420822 | 12.29761 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 25.268157 | 10.118127 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 80.39 | 10.118127 | 8.417797 | 0 | 5.752854 | 12.965578 | 0 | 0 | 0 | 0 | 0 | 10.286417 | 27.845694 | 0 | 0 | 0 | 4.960139 | -0.232639 | 0 | 0.318287 | 0.291458 | -3.766273 | 1 | 8 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 5 | 3 | 0 | 0 | 0 | 0 | -0.777 | 30.087 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(CN)CS(=O)(=O)O
|
1,645 | 7.73625 | 7.73625 | 0.472222 | 0.472222 | 0.46643 | 70.095 | 64.047 | 70.053098 | 28 | 0 | 0.063453 | -0.329448 | 0.329448 | 0.063453 | 1.8 | 2.4 | 2.4 | 14.511247 | 10.495682 | 1.646013 | -1.676059 | 1.586633 | -1.942125 | 4.66964 | 1.016919 | 1.405639 | 2.4837 | 43.344978 | 4.12132 | 2.938777 | 2.938777 | 2.414214 | 1.485408 | 1.485408 | 0.696789 | 0.696789 | 0.256141 | 0.256141 | 0.06455 | 0.06455 | -0.55 | 11.245112 | 4.45 | 3.45 | 3.45 | 31.201606 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.261892 | 0 | 0 | 0 | 12.965578 | 6.069221 | 0 | 0 | 5.261892 | 0 | 5.733667 | 6.420822 | 6.544756 | 0 | 0 | 6.069221 | 5.733667 | 0 | 0 | 0 | 6.544756 | 0 | 11.331113 | 6.420822 | 0 | 0 | 0 | 0 | 49.81 | 0 | 0 | 0 | 0 | 12.965578 | 0 | 0 | 0 | 6.069221 | 0 | 10.995559 | 0 | 0 | 0 | 7.73625 | 4.916528 | 0 | 1.892361 | 0.472222 | 0.482639 | 0 | 0.666667 | 5 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | -0.14122 | 19.2844 | 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 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(CN)C#N
|
1,646 | 13.337118 | 13.337118 | 0.218715 | -0.543583 | 0.467542 | 492.542 | 450.206 | 491.239892 | 174 | 0 | 0.13637 | -0.388245 | 0.388245 | 0.13637 | 0.935484 | 1.741935 | 2.548387 | 79.918734 | 9.517117 | 2.63962 | -2.594309 | 2.664519 | -2.667916 | 9.092424 | -0.175334 | 3.089711 | 1.307152 | 753.518466 | 21.706378 | 19.732317 | 21.318314 | 14.697362 | 13.330082 | 14.245758 | 13.160004 | 14.454964 | 11.767441 | 12.599102 | 10.331425 | 10.934167 | 0.07 | 14,717,833.483194 | 21.593141 | 7.282652 | 3.054656 | 196.775896 | 5.106527 | 5.783245 | 0 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 29.777418 | 105.130643 | 36.297255 | 5.601051 | 9.901065 | 21.713189 | 0 | 4.89991 | 52.758239 | 95.028672 | 13.089513 | 0 | 0 | 0 | 0 | 0 | 0 | 15.929944 | 45.349261 | 4.794537 | 52.758239 | 78.558606 | 0 | 0 | 0 | 0 | 40.54 | 5.601051 | 9.901065 | 0 | 11.332897 | 34.405978 | 36.513267 | 58.035264 | 0 | 0 | 41.601065 | 0 | 0 | 3.845313 | 16.555996 | 11.8379 | -0.324868 | 5.507005 | 0.363762 | 10.546008 | 9.418883 | 0 | 0.962963 | 31 | 1 | 3 | 4 | 2 | 6 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 4 | 2 | 6 | 6 | 5.2889 | 126.9608 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)Br)C)(C)O
|
1,647 | 10.560531 | 10.560531 | 0.01338 | -0.448796 | 0.615094 | 242.032 | 238 | 240.948688 | 66 | 0 | 0.296859 | -0.269927 | 0.296859 | 0.269927 | 1.538462 | 2.307692 | 3 | 79.918731 | 10.217284 | 2.144049 | -1.901946 | 2.271642 | -1.878444 | 9.103328 | -0.382763 | 2.476304 | 2.842642 | 479.542432 | 9.422285 | 6.320939 | 7.906936 | 6.198377 | 3.468968 | 4.261966 | 2.468005 | 3.261003 | 1.713756 | 2.318244 | 1.138479 | 1.54709 | -1.43 | 1,339.680627 | 8.18112 | 2.807211 | 1.18734 | 81.030853 | 0 | 4.603196 | 5.516701 | 0 | 5.687386 | 0 | 15.213 | 0 | 5.098682 | 0 | 6.066367 | 21.996311 | 11.452591 | 4.923311 | 4.923311 | 32.520255 | 0 | 10.197364 | 0 | 0 | 0 | 32.916615 | 0 | 0 | 0 | 5.687386 | 0 | 15.929944 | 15.120675 | 0 | 10.114318 | 0 | 22.802297 | 0 | 10.902925 | 0 | 71.82 | 4.923311 | 10.114318 | 0 | 5.687386 | 15.506121 | 0 | 6.066367 | 12.132734 | 0 | 26.127308 | 0 | 0.658519 | 3.20947 | 10.111735 | 17.73736 | 0.387801 | 0 | 4.811782 | 0 | 0 | 0 | 0 | 13 | 1 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 1 | 6 | 1 | 0 | 0 | 0 | 2 | 2.2336 | 50.4481 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 |
C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br
|
1,648 | 10.906203 | 10.906203 | 0.076574 | -0.954259 | 0.631812 | 215.249 | 198.113 | 215.115758 | 86 | 0 | 0.320511 | -0.481222 | 0.481222 | 0.320511 | 1.4 | 2 | 2.4 | 16.371369 | 9.807378 | 2.416519 | -2.222728 | 2.310724 | -2.366938 | 5.760344 | -0.142062 | 2.460124 | 2.771217 | 264.148003 | 11.585422 | 8.934538 | 8.934538 | 6.930428 | 5.111116 | 5.111116 | 4.393746 | 4.393746 | 3.084242 | 3.084242 | 2.284387 | 2.284387 | -1.1 | 1,945.958447 | 11.971942 | 4.612937 | 2.683162 | 88.479273 | 15.529843 | 6.041841 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 13.847474 | 24.298475 | 0 | 6.420822 | 19.802129 | 11.938611 | 0 | 5.316789 | 17.753718 | 26.310137 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 34.738263 | 9.589074 | 17.753718 | 20.268296 | 0 | 0 | 0 | 0 | 86.63 | 17.980451 | 9.589074 | 0 | 18.256634 | 12.462662 | 0 | 0 | 0 | 13.847474 | 5.316789 | 10.213055 | 0 | 0 | 21.577081 | 20.573029 | 0 | -1.76537 | -0.714352 | -0.076574 | 4.572852 | 0 | 0.8 | 15 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 5 | 4 | 0 | 1 | 1 | 1 | 0.4059 | 53.4973 | 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
|
1,649 | 9.977962 | 9.977962 | 0.280549 | -1.14913 | 0.527566 | 266.257 | 252.145 | 266.101505 | 102 | 0 | 0.164088 | -0.393567 | 0.393567 | 0.164088 | 1.315789 | 2.105263 | 2.789474 | 16.56244 | 10.126516 | 2.432183 | -2.16471 | 2.316569 | -2.32591 | 5.840773 | -0.050839 | 2.943194 | 2.035435 | 601.392752 | 13.56855 | 9.917439 | 9.917439 | 9.130229 | 5.826578 | 5.826578 | 4.444621 | 4.444621 | 3.311986 | 3.311986 | 2.294836 | 2.294836 | -1.74 | 35,227.092268 | 12.301818 | 4.422634 | 1.766797 | 107.626512 | 30.357212 | 23.8286 | 12.045764 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 6.066367 | 6.196844 | 18.450903 | 20.056445 | 16.851264 | 0 | 14.535057 | 0 | 24.5398 | 12.340549 | 18.590531 | 0 | 0 | 5.733667 | 5.817863 | 0 | 0 | 54.77342 | 4.736863 | 0 | 6.227901 | 18.590531 | 0 | 11.033401 | 0 | 126.65 | 24.5398 | 10.213055 | 0 | 12.424745 | 11.033401 | 0 | 12.524164 | 10.633467 | 0 | 9.967957 | 15.577058 | 7.005602 | 0 | 8.034957 | 28.801454 | 6.845269 | 0.280549 | 1.687923 | -0.952432 | -0.369989 | 0 | 0.454545 | 19 | 5 | 8 | 0 | 1 | 1 | 0 | 2 | 2 | 8 | 4 | 8 | 2 | 0 | 1 | 1 | 3 | -1.375 | 64.9498 | 0 | 3 | 3 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N
|
1,650 | 11.621982 | 11.621982 | 0.303698 | -1.269931 | 0.478133 | 242.231 | 228.119 | 242.090272 | 94 | 0 | 0.254277 | -0.398524 | 0.398524 | 0.254277 | 1.411765 | 2.117647 | 2.647059 | 16.562853 | 10.126101 | 2.42972 | -2.169328 | 2.275505 | -2.347058 | 5.339915 | -0.054323 | 2.565407 | 2.319695 | 460.254634 | 12.576986 | 8.93126 | 8.93126 | 8.040913 | 5.144441 | 5.144441 | 3.93444 | 3.93444 | 2.763524 | 2.763524 | 1.825114 | 1.825114 | -1.41 | 7,816.794256 | 12.057685 | 4.456328 | 2.049683 | 96.677561 | 25.790113 | 18.311899 | 6.227901 | 0 | 5.559267 | 0 | 9.361637 | 0 | 0 | 0 | 0 | 6.066367 | 17.950597 | 6.606882 | 20.056445 | 5.687386 | 0 | 4.5671 | 0 | 24.5398 | 12.340549 | 28.683382 | 0 | 0 | 11.292934 | 5.687386 | 0 | 0 | 44.805463 | 4.736863 | 0 | 6.227901 | 23.124115 | 0 | 0 | 0 | 117.94 | 36.705949 | 15.007592 | 0 | 0 | 5.687386 | 4.5671 | 18.329578 | 0 | 0 | 0 | 15.577058 | 6.338916 | 0 | 11.621982 | 28.217513 | 5.294672 | 0 | 2.671495 | -3.045817 | -0.432094 | 0 | 0.5 | 17 | 5 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 7 | 4 | 7 | 2 | 0 | 1 | 1 | 2 | -1.958 | 58.1238 | 0 | 3 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O
|
1,651 | 10.403695 | 10.403695 | 0.068889 | -1.346667 | 0.4192 | 174.152 | 164.072 | 174.052823 | 68 | 0 | 0.310085 | -0.509759 | 0.509759 | 0.310085 | 1.5 | 2.083333 | 2.5 | 16.371597 | 9.905424 | 2.317844 | -2.241385 | 2.218329 | -2.355834 | 5.72191 | -0.141922 | 1.986727 | 2.798156 | 221.836625 | 9.300965 | 6.213611 | 6.213611 | 5.519745 | 3.516924 | 3.516924 | 2.78415 | 2.78415 | 1.852062 | 1.852062 | 1.131045 | 1.131045 | -1.07 | 405.292308 | 9.021491 | 3.120474 | 1.5671 | 68.571927 | 20.42611 | 11.863131 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 12.496842 | 0 | 12.021872 | 25.220647 | 5.969305 | 0 | 0 | 5.917906 | 18.628754 | 0 | 11.835185 | 0 | 0 | 0 | 0 | 0 | 0 | 38.603348 | 4.794537 | 5.917906 | 6.420822 | 11.835185 | 0 | 0 | 0 | 97.99 | 29.854309 | 4.794537 | 0 | 6.420822 | 0 | 6.07602 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 10.403695 | 35.504592 | 0 | -2.502731 | 0 | -1.572222 | 0 | 0 | 0.571429 | 12 | 4 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 4 | 4 | 5 | 1 | 0 | 0 | 0 | 1 | -0.7454 | 38.4682 | 1 | 3 | 3 | 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 | 0 | 0 |
C1C(C=C(C(C1O)O)O)C(=O)O
|
1,652 | 10.786348 | 10.786348 | 0.053926 | -4.730851 | 0.653835 | 351.444 | 328.26 | 351.127168 | 132 | 0 | 0.262194 | -0.715843 | 0.715843 | 0.262194 | 1.25 | 2.041667 | 2.791667 | 32.251814 | 9.552112 | 2.538249 | -2.496846 | 2.604227 | -2.434393 | 7.807339 | -0.022571 | 2.807079 | 1.634998 | 758.672667 | 17.11252 | 13.772548 | 14.589044 | 11.277624 | 8.739816 | 10.073149 | 7.905359 | 8.888523 | 6.846273 | 7.242847 | 5.700854 | 6.040224 | -1.11 | 301,898.490333 | 16.363387 | 5.443797 | 2.553502 | 142.538634 | 13.842363 | 5.749512 | 0 | 0 | 10.399001 | 0 | 0 | 8.417797 | 0 | 0 | 12.990104 | 84.953275 | 0 | 6.103966 | 22.26016 | 10.399001 | 0 | 0 | 17.250803 | 57.470539 | 0 | 29.326004 | 0 | 5.749512 | 4.183085 | 0 | 5.749512 | 0 | 24.181041 | 16.819822 | 17.250803 | 56.072654 | 18.199101 | 0 | 0 | 0 | 86.66 | 10.399001 | 18.077074 | 0 | 17.268469 | 17.753718 | 44.088381 | 5.563451 | 12.132734 | 6.066367 | 11.106823 | 0 | 36.845897 | 0 | 0 | 10.410697 | 2.419561 | 1.731413 | 5.229143 | 5.847 | 2.24714 | -4.730851 | 0.666667 | 24 | 1 | 5 | 3 | 0 | 3 | 1 | 0 | 1 | 5 | 1 | 6 | 2 | 2 | 0 | 2 | 4 | 2.7426 | 87.391 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]
|
1,653 | 10.897459 | 10.897459 | 0.062191 | -4.480851 | 0.799262 | 352.452 | 328.26 | 352.134445 | 132 | 0 | 0.445975 | -0.392551 | 0.445975 | 0.392551 | 1.208333 | 2 | 2.75 | 32.251814 | 9.552112 | 2.538366 | -2.496748 | 2.60423 | -2.434391 | 7.808225 | -0.022571 | 2.807079 | 1.634998 | 758.672667 | 17.11252 | 13.811513 | 14.62801 | 11.277624 | 8.755723 | 10.120871 | 7.924842 | 8.946971 | 6.84952 | 7.252588 | 5.704603 | 6.051472 | -1.11 | 301,898.490333 | 16.363387 | 5.443797 | 2.553502 | 142.538634 | 9.289613 | 5.749512 | 0 | 0 | 0 | 10.399001 | 4.55275 | 0 | 8.417797 | 0 | 12.990104 | 84.953275 | 0 | 6.103966 | 22.26016 | 10.399001 | 0 | 0 | 17.250803 | 57.470539 | 0 | 29.326004 | 0 | 5.749512 | 4.183085 | 0 | 5.749512 | 0 | 24.181041 | 16.819822 | 17.250803 | 56.072654 | 18.199101 | 0 | 0 | 0 | 83.83 | 10.399001 | 13.524324 | 0 | 17.268469 | 17.753718 | 44.088381 | 5.563451 | 12.132734 | 6.066367 | 11.106823 | 4.55275 | 35.237804 | 0 | 0 | 10.416614 | 2.476011 | 1.831883 | 5.336921 | 5.927533 | 2.254084 | -4.480851 | 0.666667 | 24 | 2 | 5 | 3 | 0 | 3 | 1 | 0 | 1 | 4 | 2 | 6 | 2 | 2 | 0 | 2 | 4 | 3.0852 | 89.2424 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
|
1,654 | 9.901725 | 9.901725 | 0.330694 | 0.330694 | 0.329422 | 176.22 | 160.092 | 176.127326 | 72 | 0 | 0.096201 | -0.315658 | 0.315658 | 0.096201 | 1.5 | 2.166667 | 2.583333 | 16.625319 | 10.527304 | 2.078476 | -2.219901 | 1.917462 | -2.402298 | 4.491512 | -0.245408 | 2.113189 | 3.588461 | 122.115713 | 9.397341 | 7.52553 | 7.52553 | 5.756749 | 4.03635 | 4.03635 | 2.249815 | 2.249815 | 1.487734 | 1.487734 | 0.810578 | 0.810578 | -0.72 | 426.864163 | 11.28 | 6.957783 | 4.219023 | 72.016767 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 5.207253 | 0 | 5.008913 | 4.907065 | 19.128698 | 6.544756 | 19.634269 | 5.285885 | 5.207253 | 0 | 0 | 15.606924 | 5.285885 | 13.847474 | 26.179026 | 4.907065 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 41.676414 | 0 | 4.907065 | 13.847474 | 5.285885 | 0 | 0 | 0 | 68.17 | 0 | 4.907065 | 0 | 0 | 18.370736 | 13.089513 | 5.008913 | 0 | 13.847474 | 10.602673 | 5.207253 | 0 | 0 | 9.901725 | 16.070543 | 0 | 0 | 0 | 0 | 6.527732 | 0 | 1 | 12 | 2 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 6 | 7 | 0 | 0 | 0 | 0 | 0.2054 | 45.2112 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 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 | 1 | 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 | 1 | 0 |
CCNCCN(CC)N(N=O)O
|
1,655 | 10.976991 | 10.976991 | 0.489583 | -1.175926 | 0.475132 | 94.085 | 87.029 | 94.043008 | 38 | 0 | 0.117547 | -0.393583 | 0.393583 | 0.117547 | 1.666667 | 2.166667 | 2.166667 | 19.14133 | 10.433201 | 1.951229 | -1.943912 | 1.770317 | -2.126227 | 4.440508 | 0.073663 | 1.650022 | 2.754185 | 27.974168 | 4.991564 | 3.263955 | 3.263955 | 2.80806 | 1.658184 | 1.658184 | 0.990701 | 0.990701 | 0.388865 | 0.388865 | 0.048795 | 0.048795 | -0.15 | 19.800269 | 5.85 | 3.056186 | 2.10974 | 35.223138 | 10.213055 | 12.778557 | 0 | 0 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 14.60347 | 0 | 0 | 0 | 0 | 6.103966 | 13.281473 | 0 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 29.598494 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.46 | 19.385439 | 4.390415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 10.976991 | 0 | 0 | 15.886435 | 0 | 0 | 0 | -1.175926 | -1.354167 | 0 | 1 | 6 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | -0.6909 | 19.0676 | 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 | 1 | 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 |
C(C(CF)O)O
|
1,656 | 9.181949 | 9.181949 | 0.70525 | -0.70525 | 0.171644 | 334.588 | 292.252 | 334.323566 | 140 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.833333 | 1.333333 | 1.875 | 16.264475 | 9.956151 | 2.016542 | -2.105786 | 2.181532 | -1.951364 | 5.054255 | 0.28023 | 2.588161 | 3.232135 | 312.4874 | 17.882623 | 16.440567 | 16.440567 | 11.701907 | 10.511418 | 10.511418 | 7.399941 | 7.399941 | 4.857326 | 4.857326 | 3.160242 | 3.160242 | -0.74 | 158,025.34477 | 23.26 | 18.596545 | 17.611317 | 151.871834 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 109.31461 | 24.835569 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 5.917906 | 116.263765 | 0 | 12.15204 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 18.26169 | 110.159799 | 12.15204 | 0 | 0 | 0 | 20.23 | 6.103966 | 5.106527 | 0 | 0 | 0 | 12.338728 | 89.891503 | 6.07602 | 6.07602 | 19.767909 | 6.42335 | 0 | 0 | 0 | 9.181949 | 0 | 3.212079 | 0 | 28.555816 | 4.716822 | 0 | 0.826087 | 24 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 17 | 0 | 0 | 0 | 0 | 7.0442 | 108.0728 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 10 | 0 |
CCCCCCCCC(C)CCCCCCCCC=CC(C#C)O
|
1,657 | 9.155215 | 9.155215 | 0.70399 | -0.70399 | 0.214827 | 306.534 | 268.23 | 306.292266 | 128 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.909091 | 1.454545 | 2.045455 | 16.264473 | 9.966587 | 2.004684 | -2.095412 | 2.168811 | -1.946944 | 5.054228 | 0.280231 | 2.53002 | 3.176892 | 286.77249 | 16.468409 | 15.026353 | 15.026353 | 10.701907 | 9.511418 | 9.511418 | 6.692834 | 6.692834 | 4.357326 | 4.357326 | 2.793252 | 2.793252 | -0.74 | 59,149.347422 | 21.26 | 16.627444 | 15.645122 | 139.141949 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 96.472967 | 24.835569 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 5.917906 | 103.422122 | 0 | 12.15204 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 18.26169 | 97.318155 | 12.15204 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 12.338728 | 77.049859 | 6.07602 | 6.07602 | 19.767909 | 11.529877 | 0 | 0 | 0 | 9.155215 | 0 | 3.21742 | 0 | 25.603127 | 4.690904 | 0 | 0.809524 | 22 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 15 | 0 | 0 | 0 | 0 | 6.264 | 98.8388 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 8 | 0 |
CCCCC(C)CCCCCCCCCCC=CC(C#C)O
|
1,658 | 9.150444 | 9.150444 | 0.703358 | -0.703358 | 0.214827 | 306.534 | 268.23 | 306.292266 | 128 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.818182 | 1.272727 | 1.727273 | 16.264473 | 10.02086 | 1.954071 | -2.043157 | 2.136434 | -1.946132 | 5.054222 | 0.280231 | 2.500154 | 3.088144 | 284.77249 | 16.468409 | 15.026353 | 15.026353 | 10.663902 | 9.473413 | 9.473413 | 6.899941 | 6.899941 | 4.1414 | 4.1414 | 2.686445 | 2.686445 | -0.74 | 55,675.927147 | 21.26 | 16.627444 | 17.311921 | 139.141949 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 96.472967 | 24.835569 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 5.917906 | 103.422122 | 0 | 12.15204 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 18.26169 | 97.318155 | 12.15204 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 12.338728 | 77.049859 | 6.07602 | 6.07602 | 19.767909 | 11.529877 | 0 | 0 | 0 | 9.150444 | 0 | 3.158192 | 0 | 25.725072 | 4.632958 | 0 | 0.809524 | 22 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 15 | 0 | 0 | 0 | 0 | 6.264 | 98.8388 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 11 | 0 |
CC(C)CCCCCCCCCCCCCC=CC(C#C)O
|
1,659 | 9.165269 | 9.165269 | 0.709177 | -0.709177 | 0.186671 | 332.572 | 292.252 | 332.307916 | 138 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.75 | 1.208333 | 1.708333 | 16.264474 | 10.047138 | 1.93268 | -2.016809 | 2.112344 | -1.946103 | 5.05435 | 0.280231 | 2.565937 | 3.174355 | 345.537211 | 17.882623 | 16.181054 | 16.181054 | 11.663902 | 10.123243 | 10.123243 | 7.241589 | 7.241589 | 4.299648 | 4.299648 | 2.739418 | 2.739418 | -1 | 149,596.69152 | 23 | 18.340265 | 19.047619 | 151.182231 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 82.94172 | 50.518856 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 5.917906 | 103.422122 | 0 | 24.30408 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 18.26169 | 97.318155 | 24.30408 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 12.338728 | 77.049859 | 6.07602 | 6.07602 | 31.919949 | 11.529877 | 0 | 0 | 0 | 9.165269 | 0 | 3.138568 | 0 | 29.753063 | 4.609768 | 0 | 0.73913 | 24 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 16 | 0 | 0 | 0 | 0 | 6.8202 | 107.9788 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 10 | 0 |
CC(C)CCCCC=CCCCCCCCCCC=CC(C#C)O
|
1,660 | 10.043487 | 10.043487 | 0.55625 | -1.655093 | 0.52651 | 162.141 | 152.061 | 162.052823 | 64 | 0 | 0.305773 | -0.481151 | 0.481151 | 0.305773 | 1.181818 | 1.454545 | 1.636364 | 16.377145 | 9.985868 | 2.264878 | -2.17019 | 2.130192 | -2.301898 | 5.719011 | -0.146855 | 1.530952 | 3.993245 | 153.811456 | 9.068914 | 6.072351 | 6.072351 | 4.833004 | 2.993282 | 2.993282 | 2.637972 | 2.637972 | 1.064119 | 1.064119 | 0.714077 | 0.714077 | -1.1 | 110.228516 | 9.9 | 3.337834 | 5.349438 | 63.269707 | 15.319582 | 0 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 18.442694 | 24.908657 | 11.938611 | 0 | 0 | 0 | 25.366431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.859244 | 9.589074 | 0 | 19.76538 | 0 | 0 | 0 | 0 | 94.83 | 30.381305 | 9.589074 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 15.319582 | 0 | 0 | 20.086974 | 25.51173 | -1.655093 | -2.423611 | 0 | -1.1125 | 1.175833 | 0 | 0.666667 | 11 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 4 | 0 | 0 | 0 | 0 | -0.3132 | 35.1294 | 2 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CC(=O)O)(CC(=O)O)O
|
1,661 | 8.971094 | 8.971094 | 0.271065 | 0.271065 | 0.408139 | 138.17 | 128.09 | 138.079313 | 54 | 0 | 0.1154 | -0.507956 | 0.507956 | 0.1154 | 1.5 | 2.3 | 2.9 | 16.254673 | 10.195464 | 1.898385 | -1.980218 | 2.09136 | -2.200708 | 5.262379 | 0.473919 | 1.881465 | 2.746306 | 212.51601 | 7.397341 | 5.541072 | 5.541072 | 4.825699 | 3.040756 | 3.040756 | 2.050802 | 2.050802 | 1.216752 | 1.216752 | 0.78428 | 0.78428 | -1.06 | 199.435274 | 7.051857 | 3.19525 | 1.717607 | 59.450468 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 11.268462 | 0 | 0 | 0 | 12.132734 | 17.696186 | 6.544756 | 0 | 5.106527 | 0 | 0 | 5.425791 | 5.84267 | 6.544756 | 0 | 29.82892 | 0 | 5.749512 | 11.268462 | 0 | 5.749512 | 0 | 5.106527 | 6.544756 | 0 | 5.563451 | 24.265468 | 0 | 0 | 0 | 58.28 | 0 | 0 | 0 | 5.749512 | 6.544756 | 5.563451 | 0 | 18.199101 | 6.066367 | 5.425791 | 10.949198 | 0 | 0 | 0 | 8.971094 | 3.47463 | 5.350046 | 6.959786 | 0 | 0.577778 | 0 | 0.142857 | 10 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 3 | 2 | 0 | 0 | 0 | 1 | 0.3555 | 39.1339 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 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 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)O)CNN
|
1,662 | 9.155782 | 9.155782 | 0.707972 | -0.707972 | 0.193633 | 318.545 | 280.241 | 318.292266 | 132 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.73913 | 1.173913 | 1.652174 | 16.264473 | 10.06373 | 1.920292 | -2.002697 | 2.105387 | -1.946103 | 5.054331 | 0.280231 | 2.569574 | 3.146845 | 321.354666 | 17.012379 | 15.31081 | 15.31081 | 11.30806 | 9.767401 | 9.767401 | 6.41262 | 6.41262 | 4.121727 | 4.121727 | 2.613609 | 2.613609 | -1 | 108,402.616435 | 22 | 19.047619 | 18.9525 | 144.817289 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 82.438805 | 44.60095 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 102.919206 | 0 | 24.30408 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 12.343784 | 96.81524 | 24.30408 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 6.420822 | 83.470681 | 6.07602 | 6.07602 | 24.996212 | 11.529877 | 0 | 0 | 0 | 9.155782 | 0 | 2.283496 | 0 | 31.130839 | 2.263217 | 0 | 0.727273 | 23 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 16 | 0 | 0 | 0 | 0 | 6.5742 | 103.4318 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 11 | 0 |
CCCCCCC=CCCCCCCCCCC=CC(C#C)O
|
1,663 | 9.13885 | 9.13885 | 0.701877 | -0.701877 | 0.222239 | 292.507 | 256.219 | 292.276616 | 122 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.809524 | 1.238095 | 1.666667 | 16.264472 | 10.043272 | 1.934505 | -2.021939 | 2.12498 | -1.946124 | 5.054204 | 0.280232 | 2.504168 | 3.060967 | 261.502205 | 15.598166 | 14.15611 | 14.15611 | 10.30806 | 9.117571 | 9.117571 | 6.070972 | 6.070972 | 3.963479 | 3.963479 | 2.560636 | 2.560636 | -0.74 | 40,352.157884 | 20.26 | 17.311921 | 17.208235 | 132.777007 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 95.970051 | 18.917663 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 102.919206 | 0 | 12.15204 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 12.343784 | 96.81524 | 12.15204 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 6.420822 | 83.470681 | 6.07602 | 6.07602 | 12.844172 | 11.529877 | 0 | 0 | 0 | 9.13885 | 0 | 2.28325 | 0 | 27.136421 | 2.274812 | 0 | 0.8 | 21 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 15 | 0 | 0 | 0 | 0 | 6.018 | 94.2918 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 12 | 0 |
CCCCCCCCCCCCCCCC=CC(C#C)O
|
1,664 | 9.150235 | 9.150235 | 0.702181 | -0.702181 | 0.198388 | 306.534 | 268.23 | 306.292266 | 128 | 0 | 0.132606 | -0.376725 | 0.376725 | 0.132606 | 0.772727 | 1.181818 | 1.590909 | 16.264473 | 10.040044 | 1.93776 | -2.024999 | 2.129039 | -1.946125 | 5.054216 | 0.280231 | 2.537615 | 3.057632 | 274.121952 | 16.305272 | 14.863216 | 14.863216 | 10.80806 | 9.617571 | 9.617571 | 6.424526 | 6.424526 | 4.213479 | 4.213479 | 2.737412 | 2.737412 | -0.74 | 66,163.248779 | 21.26 | 18.309358 | 17.311921 | 139.141949 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.42335 | 102.390873 | 18.917663 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 109.340028 | 0 | 12.15204 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 12.343784 | 103.236062 | 12.15204 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 6.420822 | 89.891503 | 6.07602 | 6.07602 | 12.844172 | 11.529877 | 0 | 0 | 0 | 9.150235 | 0 | 2.285885 | 0 | 28.618978 | 2.278235 | 0 | 0.809524 | 22 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 16 | 0 | 0 | 0 | 0 | 6.4081 | 98.9088 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 13 | 0 |
CCCCCCCCCCCCCCCCC=CC(C#C)O
|
1,665 | 12.626824 | 12.626824 | 0.027665 | -0.281513 | 0.747161 | 290.319 | 272.175 | 290.126657 | 112 | 0 | 0.21136 | -0.396363 | 0.396363 | 0.21136 | 1.238095 | 1.952381 | 2.52381 | 16.252439 | 9.943995 | 2.375951 | -2.144482 | 2.324812 | -2.223863 | 6.243286 | 0.09642 | 3.254222 | 2.119793 | 653.121162 | 15.1459 | 11.925342 | 11.925342 | 10.095754 | 7.07565 | 7.07565 | 5.403146 | 5.403146 | 4.10583 | 4.10583 | 2.972745 | 2.972745 | -1.92 | 107,519.479454 | 14.035698 | 5.125137 | 2.109102 | 121.834978 | 19.680064 | 5.693928 | 0 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 12.841643 | 44.077466 | 17.867373 | 19.802129 | 11.56649 | 0 | 9.467009 | 7.047672 | 19.448525 | 19.696395 | 34.287818 | 0 | 0 | 0 | 0 | 0 | 0 | 50.942949 | 20.075376 | 0 | 38.524655 | 11.773059 | 0 | 0 | 0 | 82.54 | 0 | 14.695602 | 0 | 24.780254 | 35.359514 | 18.783441 | 6.07602 | 11.614772 | 4.89991 | 0 | 5.106527 | 1.686797 | 0 | 26.821428 | 18.648599 | 2.386004 | -0.378753 | 0 | 2.447093 | 1.3272 | 1.728298 | 0.466667 | 21 | 2 | 6 | 1 | 1 | 2 | 0 | 1 | 1 | 6 | 2 | 6 | 5 | 0 | 1 | 1 | 3 | 0.0208 | 75.0596 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 |
CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO
|
1,666 | 9.054981 | 9.054981 | 0.023261 | 0.023261 | 0.629108 | 198.225 | 188.145 | 198.079313 | 74 | 0 | 0.087627 | -0.390153 | 0.390153 | 0.087627 | 1.266667 | 2.133333 | 3 | 16.250945 | 10.097236 | 2.106684 | -2.007575 | 2.298837 | -1.895754 | 5.965981 | 0.276692 | 2.661574 | 2.407727 | 585.33543 | 10.250712 | 8.065636 | 8.065636 | 7.381341 | 4.849046 | 4.849046 | 3.544233 | 3.544233 | 2.594273 | 2.594273 | 1.856822 | 1.856822 | -1.87 | 6,001.84909 | 8.43934 | 3.068233 | 1.205753 | 86.737171 | 10.090506 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 18.199101 | 12.132734 | 22.840447 | 17.817511 | 5.106527 | 10.902925 | 0 | 9.967957 | 0 | 6.606882 | 0 | 42.222607 | 0 | 11.257379 | 0 | 0 | 0 | 0 | 15.074484 | 6.606882 | 0 | 5.693928 | 36.528679 | 0 | 22.160304 | 0 | 48.91 | 0 | 0 | 0 | 6.606882 | 0 | 27.854232 | 0 | 0 | 36.528679 | 9.967957 | 5.106527 | 0 | 0 | 7.487239 | 10.190351 | 3.831892 | 0 | 9.966378 | 1.834213 | 0.023261 | 0 | 0.083333 | 15 | 2 | 3 | 0 | 2 | 2 | 1 | 0 | 1 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 3 | 2.16 | 58.6385 | 0 | 1 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 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 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C3C=C(NC=C3N=C2C=C1)CO
|
1,667 | 9.246929 | 9.246929 | 0.165066 | 0.165066 | 0.702898 | 167.208 | 154.104 | 167.094629 | 66 | 0 | 0.16025 | -0.504255 | 0.504255 | 0.16025 | 1.5 | 2.25 | 2.833333 | 16.473997 | 10.129404 | 2.004483 | -2.045246 | 2.255604 | -2.020711 | 5.412366 | 0.372713 | 2.086592 | 2.888651 | 260.70549 | 8.974691 | 7.079077 | 7.079077 | 5.774387 | 3.835815 | 3.835815 | 2.544876 | 2.544876 | 1.677146 | 1.677146 | 1.044208 | 1.044208 | -1.22 | 552.946875 | 8.872764 | 3.970356 | 1.887425 | 71.773899 | 15.577058 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 30.661764 | 0 | 7.109798 | 9.84339 | 0 | 0 | 0 | 5.733667 | 6.420822 | 13.654554 | 23.762553 | 0 | 11.499024 | 10.47053 | 0 | 11.499024 | 0 | 18.761081 | 6.420822 | 0 | 5.563451 | 18.199101 | 0 | 0 | 0 | 55.48 | 0 | 5.106527 | 0 | 5.749512 | 12.294268 | 11.984273 | 7.109798 | 12.132734 | 6.066367 | 0 | 10.47053 | 4.941139 | 0 | 0 | 9.246929 | 6.462869 | 0.665946 | 5.246759 | 0.802222 | 0.605089 | 1.529047 | 0.333333 | 12 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 3 | 0 | 0 | 0 | 1 | 0.902 | 47.4172 | 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 | 1 | 0 | 0 | 0 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=C(C=CC(=C1)CCN)O
|
1,668 | 10.519414 | 10.519414 | 0.018654 | -1.053665 | 0.668056 | 211.217 | 198.113 | 211.084458 | 82 | 0 | 0.320316 | -0.504255 | 0.504255 | 0.320316 | 1.6 | 2.266667 | 2.8 | 16.474092 | 10.063222 | 2.127195 | -2.084933 | 2.260322 | -2.316804 | 5.731297 | -0.137999 | 2.202219 | 2.825501 | 364.440063 | 11.422285 | 8.304782 | 8.304782 | 7.040913 | 4.385554 | 4.385554 | 3.155056 | 3.155056 | 2.016946 | 2.016946 | 1.190251 | 1.190251 | -1.75 | 1,966.581995 | 11.325472 | 4.654954 | 2.850138 | 87.094597 | 20.683585 | 6.041841 | 11.499024 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 6.066367 | 24.117007 | 0 | 7.109798 | 19.744455 | 5.969305 | 0 | 0 | 5.733667 | 12.462662 | 7.109798 | 23.762553 | 0 | 11.499024 | 10.47053 | 0 | 11.499024 | 0 | 29.333998 | 11.215359 | 0 | 5.563451 | 18.199101 | 0 | 0 | 0 | 92.78 | 12.011146 | 9.901065 | 0 | 12.170333 | 11.312963 | 0 | 13.176165 | 12.132734 | 0 | 0 | 15.577058 | 4.889433 | 0 | 10.519414 | 17.924461 | 6.083147 | -0.724743 | 3.681372 | 0.20037 | 0 | 1.426545 | 0.3 | 15 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 5 | 4 | 0 | 0 | 0 | 1 | 0.3552 | 53.974 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 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 | 0 | 0 |
COC1=C(C=CC(=C1)CC(C(=O)O)N)O
|
1,669 | 5.478727 | 5.478727 | 0.454653 | 0.454653 | 0.83468 | 257.377 | 234.193 | 257.177964 | 102 | 0 | 0.118675 | -0.496757 | 0.496757 | 0.118675 | 1.263158 | 2.210526 | 3.105263 | 16.465302 | 9.526067 | 2.50853 | -2.555396 | 2.537373 | -2.589731 | 5.451036 | 0.079517 | 2.467285 | 1.879232 | 494.035474 | 12.872033 | 11.744747 | 11.744747 | 9.332465 | 7.7418 | 7.7418 | 6.546233 | 6.546233 | 5.8544 | 5.8544 | 5.030411 | 5.030411 | -1.02 | 43,545.108831 | 11.777527 | 4.239692 | 1.588268 | 115.09168 | 10.053652 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.90801 | 61.405586 | 11.456831 | 7.109798 | 4.736863 | 0 | 0 | 5.316789 | 5.917906 | 49.981761 | 13.654554 | 29.326004 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 19.696395 | 11.835812 | 5.917906 | 43.231011 | 18.199101 | 0 | 0 | 0 | 21.26 | 0 | 0 | 0 | 0 | 5.41499 | 17.709259 | 45.069686 | 18.236701 | 0 | 23.51589 | 4.736863 | 5.478727 | 0 | 0 | 3.78267 | 3.640255 | 1.892627 | 7.499573 | 8.147002 | 1.192278 | 1.783535 | 0.647059 | 19 | 1 | 2 | 2 | 1 | 3 | 1 | 0 | 1 | 2 | 1 | 2 | 1 | 1 | 1 | 2 | 4 | 3.0412 | 76.7417 | 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 | 1 | 0 | 1 | 0 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1
|
1,670 | 5.134583 | 5.134583 | 0.73 | 0.73 | 0.49312 | 89.138 | 78.05 | 89.084064 | 38 | 0 | 0.047379 | -0.38464 | 0.38464 | 0.047379 | 1.666667 | 2.333333 | 2.5 | 16.461395 | 10.469693 | 1.740679 | -1.892431 | 1.704072 | -2.013051 | 4.306602 | 0.196589 | 1.614331 | 2.339092 | 19.509775 | 4.828427 | 4.106919 | 4.106919 | 2.914214 | 2.105172 | 2.105172 | 1.135028 | 1.135028 | 0.552586 | 0.552586 | 0.227671 | 0.227671 | -0.08 | 20.986301 | 5.92 | 4.92 | 3.92 | 38.287513 | 10.47053 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.965578 | 13.71668 | 0 | 4.736863 | 0 | 0 | 0 | 5.733667 | 6.420822 | 20.261436 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 20.261436 | 4.736863 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 35.25 | 0 | 0 | 0 | 0 | 0 | 19.57246 | 0 | 7.109798 | 0 | 0 | 10.47053 | 4.702222 | 0 | 0 | 0 | 5.134583 | 0 | 0 | 0.96875 | 1.518194 | 1.67625 | 1 | 6 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 3 | 0 | 0 | 0 | 0 | -0.0184 | 25.5474 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COCCCN
|
1,671 | 5.542593 | 5.542593 | 0.426481 | 0.426481 | 0.567337 | 149.157 | 142.101 | 149.070145 | 56 | 0 | 0.164645 | -0.381732 | 0.381732 | 0.164645 | 1.363636 | 2.181818 | 2.909091 | 15.128608 | 10.373453 | 2.109833 | -2.035164 | 2.188871 | -2.032421 | 5.636677 | 0.855095 | 2.452074 | 2.818912 | 319.280343 | 7.844935 | 6.020905 | 6.020905 | 5.287694 | 3.163111 | 3.163111 | 2.286598 | 2.286598 | 1.525391 | 1.525391 | 0.963598 | 0.963598 | -1.65 | 571.333248 | 6.085606 | 1.914452 | 0.738649 | 63.250431 | 10.300767 | 12.021248 | 11.642267 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 0 | 0 | 7.047672 | 6.32732 | 0 | 5.817863 | 0 | 19.519035 | 7.047672 | 0 | 5.733667 | 12.65464 | 0 | 11.518332 | 5.733667 | 5.817863 | 0 | 0 | 19.519035 | 7.047672 | 0 | 0 | 12.65464 | 0 | 11.518332 | 0 | 69.62 | 0 | 0 | 0 | 0 | 11.511791 | 5.824404 | 6.32732 | 10.89442 | 7.047672 | 14.951936 | 5.733667 | 1.776481 | 0 | 11.88787 | 0 | 6.20463 | 1.188056 | 0 | 3.092315 | 0 | 1.850648 | 0.166667 | 11 | 2 | 5 | 0 | 2 | 2 | 0 | 0 | 0 | 5 | 1 | 5 | 0 | 0 | 0 | 0 | 2 | -0.1029 | 39.8324 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 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 | 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 |
CN1C=NC(=C2C1=NC=N2)N
|
1,672 | 2.393611 | 2.393611 | 1.186872 | 1.186872 | 0.289427 | 268.359 | 252.231 | 268.125201 | 100 | 0 | -0.009625 | -0.061629 | 0.061629 | 0.009625 | 0.666667 | 1.47619 | 2.428571 | 14.227134 | 9.931829 | 2.189141 | -2.106007 | 2.395132 | -1.861336 | 6.147586 | 1.019842 | 2.972864 | 2.079521 | 1,038.130433 | 13.974327 | 12.110366 | 12.110366 | 10.3265 | 7.683175 | 7.683175 | 6.196066 | 6.196066 | 5.101777 | 5.101777 | 4.083019 | 4.083019 | -2.34 | 191,428.667129 | 11.33374 | 3.854588 | 1.397938 | 123.565392 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.530937 | 74.839447 | 0 | 0 | 0 | 32.317345 | 0 | 0 | 0 | 19.76538 | 0 | 71.287658 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.841643 | 6.923737 | 16.690354 | 54.597304 | 0 | 32.317345 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 50.72244 | 11.126903 | 0 | 61.521041 | 0 | 0 | 0 | 0 | 8.506152 | 4.574908 | 0 | 20.288706 | 2.385728 | 2.244506 | 0 | 0.142857 | 21 | 0 | 0 | 1 | 0 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5.55322 | 91.105 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 4 | 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 |
CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1
|
1,673 | 11.93226 | 11.93226 | 0.211088 | -0.815333 | 0.67113 | 256.258 | 240.13 | 256.105922 | 100 | 0 | 0.332346 | -0.393569 | 0.393569 | 0.332346 | 1.5 | 2.166667 | 2.722222 | 16.542725 | 10.167804 | 2.347087 | -2.156365 | 2.26626 | -2.39956 | 5.030202 | -0.046262 | 2.719939 | 2.421327 | 561.532492 | 13.447229 | 10.237214 | 10.237214 | 8.451596 | 5.685265 | 5.685265 | 4.480935 | 4.480935 | 3.176886 | 3.176886 | 2.100203 | 2.100203 | -1.44 | 12,547.079688 | 13.002609 | 4.676018 | 2.002942 | 102.864463 | 14.949918 | 12.331868 | 0 | 0 | 5.559267 | 5.689743 | 13.928736 | 4.794537 | 0 | 0 | 0 | 6.923737 | 25.228789 | 12.710848 | 14.949918 | 0 | 0 | 9.134199 | 7.047672 | 31.780393 | 6.606882 | 32.59838 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 38.162069 | 11.784535 | 6.923737 | 18.212174 | 15.785918 | 0 | 0 | 0 | 93.69 | 24.125577 | 14.695602 | 0 | 18.58697 | 5.563451 | 4.5671 | 17.811615 | 6.923737 | 0 | 0 | 9.84339 | 7.657976 | 0 | 23.492985 | 18.631984 | -0.432841 | 0 | 0 | -0.538016 | 1.295975 | 1.391937 | 0.636364 | 18 | 2 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 7 | 2 | 7 | 2 | 0 | 1 | 1 | 2 | -1.50388 | 62.2996 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 |
CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O
|
1,674 | 11.395417 | 11.395417 | 0.345417 | -0.421432 | 0.695314 | 194.194 | 184.114 | 194.080376 | 74 | 0 | 0.329582 | -0.338727 | 0.338727 | 0.329582 | 1.5 | 2.285714 | 3 | 16.157587 | 10.425022 | 2.073162 | -2.017163 | 1.996947 | -2.298307 | 5.679583 | 0.65243 | 2.604496 | 2.86399 | 562.460346 | 10.129392 | 7.702488 | 7.702488 | 6.736382 | 4.399277 | 4.399277 | 3.012058 | 3.012058 | 2.014889 | 2.014889 | 1.413149 | 1.413149 | -1.85 | 2,338.837455 | 8.735233 | 3.132344 | 1.152839 | 78.609014 | 4.983979 | 5.516701 | 5.647177 | 0 | 5.559267 | 5.689743 | 14.345615 | 9.778516 | 0 | 0 | 6.923737 | 6.420822 | 6.544756 | 6.32732 | 0 | 11.163878 | 0 | 19.519035 | 0 | 19.889315 | 0 | 27.165405 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 19.519035 | 6.544756 | 0 | 13.344559 | 15.916394 | 0 | 11.163878 | 0 | 83.54 | 11.24901 | 9.589074 | 0 | 0 | 17.708634 | 6.420822 | 10.89442 | 0 | 6.923737 | 14.951936 | 0 | 1.45162 | 0 | 31.551315 | 0 | -0.064858 | 0 | 0 | 2.221644 | 2.506946 | 0 | 0.375 | 14 | 2 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 6 | 2 | 0 | 0 | 0 | 2 | -0.1771 | 51.2654 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 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 |
CCCN1C2=C(C(=O)NC1=O)NC=N2
|
1,675 | 10.218039 | 10.218039 | 0.115 | -1.66213 | 0.345265 | 166.929 | 160.881 | 167.038988 | 62 | 0 | 0.488173 | -0.423174 | 0.488173 | 0.423174 | 1.416667 | 2.083333 | 2.583333 | 16.628269 | 9.80145 | 2.13683 | -1.966303 | 2.059422 | -2.290861 | 6.582004 | -0.384373 | 2.043774 | 3.038134 | 301.354489 | 9.137828 | 6.044889 | 6.044889 | 5.609061 | 3.215195 | 3.215195 | 2.225765 | 2.225765 | 1.379171 | 1.379171 | 0.798963 | 0.798963 | -1.395065 | 472.111687 | 8.699231 | 3.33419 | 1.804946 | 68.56545 | 10.048045 | 0 | 0 | 0 | 5.687386 | 7.118392 | 10.114318 | 0 | 0 | 0 | 12.132734 | 5.462803 | 12.132734 | 4.923311 | 14.971356 | 18.268582 | 0 | 0 | 0 | 0 | 0 | 34.379787 | 0 | 0 | 5.462803 | 5.687386 | 0 | 0 | 22.089749 | 0 | 10.114318 | 0 | 24.265468 | 0 | 0 | 0 | 83.6 | 12.041703 | 10.114318 | 0 | 11.15019 | 0 | 6.066367 | 18.199101 | 0 | 0 | 0 | 10.048045 | 0 | 0 | 9.62665 | 27.543813 | -0.037222 | 0 | 5.195556 | 0 | 0 | -1.66213 | 0 | 12 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | -0.7254 | 42.922 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O
|
1,676 | 9.599306 | 9.599306 | 0.395833 | -1.137315 | 0.409508 | 119.076 | 114.036 | 119.021858 | 46 | 0 | 0.309521 | -0.481049 | 0.481049 | 0.309521 | 1.75 | 2.25 | 2.375 | 16.62766 | 10.446609 | 2.009306 | -1.840788 | 1.77242 | -2.059984 | 5.66154 | -0.478448 | 1.613568 | 3.181846 | 95.85105 | 6.568914 | 4.033386 | 4.033386 | 3.625898 | 1.96266 | 1.96266 | 1.20008 | 1.20008 | 0.508243 | 0.508243 | 0.186931 | 0.186931 | -1.13 | 40.339204 | 6.87 | 2.949732 | 4.87 | 45.077867 | 5.106527 | 6.420822 | 0 | 6.544756 | 0 | 5.969305 | 14.908855 | 0 | 0 | 0 | 0 | 0 | 4.923311 | 0 | 14.824376 | 5.969305 | 0 | 0 | 0 | 6.420822 | 6.544756 | 10.114318 | 0 | 0 | 0 | 0 | 0 | 0 | 22.5439 | 4.794537 | 10.114318 | 6.420822 | 0 | 0 | 0 | 0 | 80.44 | 23.858194 | 14.908855 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 18.386667 | 17.303889 | 0 | -1.137315 | 0 | -0.395833 | -0.490741 | 0 | 0.666667 | 8 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 5 | 3 | 0 | 0 | 0 | 0 | -0.2622 | 24.1142 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 |
C(C[N+](=O)[O-])C(=O)O
|
1,677 | 10.547593 | 10.547593 | 0.209537 | -0.559722 | 0.642662 | 150.137 | 144.089 | 150.042927 | 56 | 0 | 0.248276 | -0.365598 | 0.365598 | 0.248276 | 1.454545 | 2.181818 | 2.727273 | 16.250872 | 10.175861 | 1.992268 | -1.9257 | 2.118335 | -2.096065 | 5.93007 | 0.100009 | 2.045583 | 3.0996 | 296.246977 | 8.267585 | 5.650462 | 5.650462 | 5.236382 | 2.970347 | 2.970347 | 2.005866 | 2.005866 | 1.236081 | 1.236081 | 0.71596 | 0.71596 | -1.71 | 333.429987 | 7.397643 | 2.916794 | 1.606169 | 62.99249 | 5.733667 | 5.687386 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 4.907065 | 6.066367 | 23.375983 | 5.563451 | 0 | 4.794537 | 11.594566 | 0 | 0 | 10.910549 | 0 | 0 | 34.735985 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 5.90718 | 0 | 4.907065 | 10.357989 | 29.44235 | 0 | 0 | 0 | 72.52 | 5.90718 | 9.701602 | 0 | 5.687386 | 5.563451 | 0 | 18.199101 | 6.066367 | 0 | 5.176882 | 5.733667 | 0 | 0 | 20.52678 | 2.655833 | 5.45785 | -0.559722 | 5.919259 | 0 | 0 | 0 | 0 | 11 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 1.1834 | 40.4149 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)N=O)C(=O)N
|
1,678 | 9.725332 | 9.725332 | 0.086195 | -0.086195 | 0.836096 | 338.403 | 316.227 | 338.151809 | 130 | 0 | 0.137548 | -0.507823 | 0.507823 | 0.137548 | 1.2 | 2.04 | 2.8 | 16.517492 | 9.878518 | 2.408289 | -2.285882 | 2.52153 | -2.230837 | 5.544031 | 0.138722 | 2.96289 | 1.74835 | 849.214821 | 17.551677 | 14.704974 | 14.704974 | 12.062882 | 8.530748 | 8.530748 | 6.865558 | 6.865558 | 4.883989 | 4.883989 | 3.586431 | 3.586431 | -2.62 | 718,678.623563 | 15.881527 | 6.028456 | 2.715419 | 147.20658 | 19.317116 | 29.102014 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.715492 | 37.964482 | 23.259637 | 19.634586 | 19.317116 | 0 | 0 | 0 | 0 | 32.290168 | 13.71668 | 58.671314 | 0 | 22.998047 | 14.210589 | 0 | 22.998047 | 0 | 18.823207 | 6.420822 | 0 | 42.559701 | 41.98096 | 0 | 0 | 0 | 47.92 | 0 | 5.106527 | 0 | 17.771384 | 6.606882 | 40.359712 | 5.573105 | 19.242532 | 12.132734 | 25.989862 | 14.210589 | 17.735157 | 0 | 0 | 9.725332 | 4.530567 | 2.761449 | 9.409042 | 2.91144 | 4.742418 | 1.684595 | 0.333333 | 25 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 1 | 4 | 3 | 0 | 0 | 0 | 4 | 4.5192 | 95.8408 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 |
CC(=CCC1=CC2=C(C=C1OC)OCC3C2OC4=C3C=CC(=C4)O)C
|
1,679 | 5.202744 | 5.202744 | 0.42549 | 0.42549 | 0.522078 | 131.178 | 122.106 | 131.073499 | 50 | 0 | 0.055469 | -0.320243 | 0.320243 | 0.055469 | 1.2 | 1.9 | 2.5 | 14.495245 | 10.211799 | 1.779514 | -1.839385 | 1.932391 | -1.923066 | 5.330868 | 1.29963 | 2.029574 | 2.764478 | 240.425931 | 7.234205 | 5.671208 | 5.671208 | 4.931852 | 3.172485 | 3.172485 | 1.871926 | 1.871926 | 1.108577 | 1.108577 | 0.674579 | 0.674579 | -1.26 | 251.667162 | 6.854416 | 3.706319 | 1.925197 | 60.865346 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.03997 | 12.132734 | 5.563451 | 6.544756 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 6.544756 | 35.895287 | 0 | 11.840869 | 5.733667 | 0 | 0 | 0 | 6.544756 | 0 | 11.840869 | 5.563451 | 30.331835 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 6.544756 | 5.563451 | 0 | 0 | 30.331835 | 11.840869 | 5.733667 | 0 | 0 | 0 | 0 | 6.223994 | 5.71162 | 9.805562 | 0 | 0.42549 | 0 | 0.111111 | 10 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0.9968 | 42.3744 | 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 | 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#CCN
|
1,680 | 9.966806 | 9.966806 | 0.481867 | -4.100424 | 0.482168 | 154.058 | 147.002 | 154.00311 | 54 | 0 | 0.32565 | -0.481218 | 0.481218 | 0.32565 | 1.444444 | 1.888889 | 2 | 31.190889 | 10.509385 | 2.134694 | -1.974541 | 2.340326 | -1.982544 | 7.512947 | -0.136124 | 1.593855 | 3.525453 | 146.282097 | 7.491564 | 4.519565 | 5.413992 | 3.916502 | 2.180086 | 3.97769 | 1.53203 | 3.308612 | 0.616956 | 1.423137 | 0.241287 | 0.723861 | -0.38 | 51.003357 | 8.62 | 2.960888 | 7.62 | 51.476299 | 14.893351 | 0 | 0 | 0 | 0 | 13.565068 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 12.582732 | 24.252936 | 13.565068 | 0 | 0 | 0 | 6.420822 | 6.16191 | 0 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 27.024566 | 9.359585 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 94.83 | 26.147799 | 9.359585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.893351 | 9.966806 | 0 | 25.93125 | 7.933472 | 0 | -1.195995 | 0 | -1.062886 | 0 | -4.100424 | 0.666667 | 9 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 6 | 3 | 0 | 0 | 0 | 0 | -0.3612 | 29.1639 | 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 | 0 | 0 |
C(CP(=O)(O)O)C(=O)O
|
1,681 | 12.179501 | 12.179501 | 0.008294 | -0.330229 | 0.778248 | 314.212 | 297.076 | 313.063634 | 108 | 0 | 0.338004 | -0.458657 | 0.458657 | 0.338004 | 1.15 | 1.7 | 2.25 | 35.496835 | 10.003246 | 2.39424 | -2.353159 | 2.353958 | -2.429359 | 6.346673 | -0.000448 | 2.61111 | 1.674628 | 500.35484 | 14.275656 | 11.312168 | 12.824026 | 9.524877 | 6.917067 | 7.672996 | 5.707311 | 6.580183 | 4.426945 | 4.863381 | 3.348896 | 3.874938 | -0.77 | 40,707.203401 | 14.17923 | 5.548981 | 2.804286 | 128.345653 | 9.636773 | 6.103966 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 23.20188 | 38.088416 | 34.970592 | 5.563451 | 9.5314 | 29.171185 | 0 | 4.89991 | 0 | 43.870935 | 7.047672 | 33.807819 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 36.104535 | 4.736863 | 0 | 36.041275 | 18.199101 | 10.045267 | 0 | 0 | 29.54 | 0 | 4.794537 | 0 | 12.073272 | 27.6924 | 12.841643 | 12.841643 | 18.199101 | 0 | 11.947582 | 27.938743 | 5.633642 | 11.827037 | 14.596753 | 0.903513 | 0.424792 | -0.330229 | 5.900868 | 4.268707 | 0 | 2.163806 | 0.533333 | 20 | 0 | 3 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 5 | 2 | 0 | 2 | 2 | 3 | 3.7754 | 79.4725 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
|
1,682 | 12.609696 | 12.609696 | 0.110404 | -4.666227 | 0.577359 | 381.354 | 363.21 | 381.130026 | 144 | 0 | 0.471182 | -0.493028 | 0.493028 | 0.471182 | 1 | 1.703704 | 2.259259 | 19.413368 | 10.05211 | 2.381473 | -2.126451 | 2.320224 | -2.046577 | 5.60535 | -0.15903 | 3.218052 | 1.663689 | 908.317682 | 19.604084 | 15.05365 | 15.05365 | 12.736202 | 8.313174 | 8.313174 | 6.246684 | 6.246684 | 3.877735 | 3.877735 | 2.71767 | 2.71767 | -2.84 | 1,190,637.297878 | 18.93645 | 7.416392 | 4.47092 | 152.860653 | 13.783053 | 11.509759 | 0 | 5.824404 | 0 | 12.067022 | 0 | 0 | 18.155224 | 0 | 10.313327 | 50.45167 | 18.05064 | 12.30081 | 26.954298 | 0 | 0 | 15.297305 | 0 | 39.789153 | 6.606882 | 46.670904 | 0 | 17.137368 | 4.736863 | 13.171245 | 5.749512 | 0 | 21.904187 | 12.59712 | 20.771212 | 34.892624 | 27.245291 | 0 | 11.387856 | 0 | 74.18 | 12.067022 | 13.171245 | 0 | 5.824404 | 24.340667 | 29.0019 | 0 | 12.132734 | 26.837579 | 19.8204 | 9.259958 | 53.100729 | 0 | 3.414698 | 7.243885 | 2.828532 | 0.014868 | 5.227889 | -3.212708 | 5.965442 | 0 | 0.388889 | 27 | 0 | 6 | 0 | 0 | 0 | 1 | 2 | 3 | 6 | 0 | 9 | 6 | 0 | 0 | 0 | 3 | 4.68026 | 89.266 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 |
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F
|
1,683 | 9.770758 | 9.770758 | 0.387527 | -1.453998 | 0.421199 | 271.269 | 254.133 | 271.105587 | 106 | 0 | 0.228721 | -0.461984 | 0.461984 | 0.228721 | 1.052632 | 1.684211 | 2.263158 | 16.705278 | 9.992671 | 2.441512 | -2.390533 | 2.241051 | -2.595677 | 5.411134 | -0.277055 | 2.415824 | 2.080328 | 409.185565 | 13.991199 | 10.08596 | 10.08596 | 9.024076 | 5.853679 | 5.853679 | 4.384163 | 4.384163 | 2.980786 | 2.980786 | 1.845248 | 1.845248 | -1.38 | 19,133.325852 | 14.038108 | 5.722384 | 2.963955 | 109.359141 | 35.633503 | 30.165377 | 0 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.265468 | 5.687386 | 6.606882 | 29.899835 | 5.687386 | 0 | 0 | 0 | 30.705892 | 12.340549 | 24.265468 | 0 | 5.749512 | 10.47053 | 5.687386 | 5.749512 | 0 | 57.738884 | 4.736863 | 0 | 0 | 24.265468 | 0 | 0 | 0 | 125.4 | 37.312774 | 15.319582 | 0 | 0 | 11.436898 | 0 | 0 | 24.265468 | 0 | 0 | 20.313921 | 10.564602 | 0 | 0 | 38.016878 | 6.085285 | 0.387527 | 6.381197 | -6.441983 | -0.493507 | 0 | 0.5 | 19 | 6 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 7 | 5 | 7 | 3 | 0 | 1 | 1 | 2 | -1.5525 | 65.2496 | 0 | 4 | 4 | 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 | 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 |
C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O
|
1,684 | 11.970532 | 11.970532 | 0.018733 | -0.018733 | 0.673296 | 301.139 | 292.067 | 299.978592 | 88 | 0 | 0.192816 | -0.45582 | 0.45582 | 0.192816 | 0.944444 | 1.666667 | 2.444444 | 79.918731 | 10.122042 | 2.054237 | -2.025465 | 2.23017 | -1.992225 | 9.102995 | 0.61872 | 2.393838 | 2.243331 | 757.295655 | 12.535169 | 9.390613 | 10.97661 | 8.737183 | 5.527422 | 6.320421 | 3.977954 | 4.893629 | 2.763361 | 3.292027 | 1.860358 | 2.124691 | -1.87 | 19,275.184754 | 11.233539 | 4.424299 | 1.973855 | 112.004048 | 4.417151 | 11.343268 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 40.195412 | 24.265468 | 16.102538 | 5.386224 | 4.417151 | 26.899188 | 0 | 0 | 0 | 0 | 0 | 69.293351 | 0 | 11.323699 | 5.42879 | 0 | 0 | 15.929944 | 0 | 0 | 0 | 0 | 68.281711 | 0 | 22.292943 | 0 | 30.21 | 0 | 4.794537 | 0 | 5.42879 | 16.729492 | 10.036171 | 6.066367 | 12.132734 | 36.398202 | 15.929944 | 4.417151 | 6.748025 | 3.379893 | 11.970532 | 0.609594 | 1.484945 | 0.589074 | 16.467937 | 0 | 0 | 0 | 0 | 18 | 0 | 2 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 3 | 1 | 0 | 0 | 0 | 3 | 4.2225 | 75.62 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | 0 | 0 |
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)Br
|
1,685 | 6.662806 | 6.662806 | 0.01734 | -0.01734 | 0.769279 | 341.882 | 317.69 | 341.154642 | 126 | 0 | 0.107912 | -0.365437 | 0.365437 | 0.107912 | 0.916667 | 1.5 | 2.125 | 35.495692 | 9.974053 | 2.393092 | -2.375167 | 2.383433 | -2.427488 | 6.300887 | -0.042607 | 2.829014 | 1.579914 | 657.997917 | 16.518297 | 14.067407 | 14.823336 | 11.70351 | 8.882889 | 9.260853 | 7.122237 | 7.558672 | 5.658592 | 5.910568 | 4.280121 | 4.406109 | -1.35 | 517,075.799198 | 16.136497 | 6.873059 | 3.234496 | 148.937959 | 9.636773 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 54.065509 | 55.990596 | 17.106315 | 6.103966 | 4.736863 | 11.60094 | 0 | 4.89991 | 0 | 49.974901 | 7.047672 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 30.13523 | 4.736863 | 0 | 42.914156 | 54.597304 | 5.022633 | 0 | 0 | 12.47 | 0 | 0 | 0 | 6.103966 | 18.187648 | 17.864277 | 23.968546 | 0 | 12.132734 | 54.412151 | 16.337803 | 6.662806 | 6.07045 | 2.555232 | 0.766572 | 2.391641 | 0 | 19.991437 | 5.236042 | 0 | 2.270265 | 0.428571 | 24 | 0 | 2 | 0 | 2 | 2 | 2 | 0 | 2 | 2 | 0 | 3 | 4 | 0 | 2 | 2 | 4 | 5.0712 | 98.417 | 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 | 2 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
|
1,686 | 12.057472 | 12.057472 | 0.053207 | -0.053207 | 0.786614 | 319.191 | 307.095 | 318.032668 | 106 | 0 | 0.247917 | -0.3132 | 0.3132 | 0.247917 | 1.047619 | 1.714286 | 2.428571 | 35.496784 | 10.001683 | 2.220768 | -2.17684 | 2.2859 | -2.272795 | 6.320093 | -0.116446 | 2.588226 | 2.203795 | 738.442238 | 14.982763 | 11.307163 | 12.819021 | 10.058551 | 6.429305 | 7.185234 | 4.785954 | 5.658826 | 3.439266 | 3.92634 | 2.317233 | 2.615324 | -1.84 | 71,072.680808 | 14.112237 | 5.507513 | 2.668071 | 132.365645 | 4.89991 | 6.544756 | 0 | 5.90718 | 0 | 0 | 9.786942 | 0 | 0 | 0 | 35.334614 | 30.331835 | 28.219842 | 11.399071 | 4.794537 | 40.508131 | 0 | 0 | 4.992405 | 0 | 18.492338 | 63.636739 | 0 | 0 | 4.89991 | 5.687386 | 0 | 23.20188 | 25.211293 | 4.794537 | 0 | 11.126903 | 47.456974 | 10.045267 | 0 | 0 | 32.67 | 0 | 4.794537 | 0 | 12.451936 | 10.045267 | 22.525974 | 0 | 30.146683 | 24.265468 | 4.992405 | 23.20188 | 0 | 12.043765 | 18.127399 | 1.269117 | 3.307089 | -0.053207 | 12.837434 | 0 | 0.111864 | 1.745429 | 0.125 | 21 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 5 | 1 | 0 | 0 | 0 | 3 | 3.8072 | 86.82 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 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 |
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl
|
1,687 | 12.621631 | 12.621631 | 0.068502 | -0.313124 | 0.814662 | 384.384 | 364.224 | 384.120903 | 146 | 0 | 0.309835 | -0.501699 | 0.501699 | 0.309835 | 1 | 1.678571 | 2.357143 | 16.696938 | 9.672509 | 2.47835 | -2.334282 | 2.517663 | -2.311335 | 5.782822 | -0.141192 | 3.308429 | 1.718014 | 942.461839 | 19.413485 | 15.559476 | 15.559476 | 13.600887 | 9.143017 | 9.143017 | 7.276013 | 7.276013 | 5.891651 | 5.891651 | 4.597868 | 4.597868 | -3.09 | 4,800,827.97081 | 17.038709 | 6.222195 | 2.384747 | 161.278965 | 28.790842 | 0 | 22.998047 | 12.542454 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 47.376644 | 11.835812 | 26.744383 | 33.585379 | 5.969305 | 0 | 0 | 11.835812 | 12.338728 | 27.619419 | 40.955823 | 0 | 28.747559 | 18.947452 | 0 | 28.747559 | 0 | 38.695252 | 15.952222 | 11.835812 | 22.608261 | 24.265468 | 0 | 0 | 0 | 83.45 | 0 | 9.901065 | 0 | 36.265478 | 23.855417 | 28.860688 | 14.219595 | 12.132734 | 12.132734 | 0 | 23.684315 | 27.16497 | 0 | 12.621631 | 10.294961 | 2.929741 | 1.220906 | 7.462549 | 0.741303 | 0.596114 | 2.967826 | 0.380952 | 28 | 1 | 7 | 1 | 2 | 3 | 2 | 0 | 2 | 7 | 1 | 7 | 3 | 0 | 1 | 1 | 5 | 2.6153 | 97.2618 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 |
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
|
1,688 | 13.651322 | 13.651322 | 0.044959 | -2.225112 | 0.221002 | 544.533 | 514.293 | 544.181337 | 208 | 0 | 0.201631 | -0.506848 | 0.506848 | 0.201631 | 1.153846 | 1.846154 | 2.487179 | 16.693332 | 9.715575 | 2.499303 | -2.411907 | 2.520934 | -2.713168 | 6.310529 | -0.466256 | 2.904737 | 1.686263 | 1,376.518741 | 28.386022 | 21.339894 | 21.339894 | 18.427777 | 12.486717 | 12.486717 | 10.256158 | 10.256158 | 7.880179 | 7.880179 | 5.810397 | 5.810397 | -3.39 | 374,870,204.070754 | 27.187263 | 9.662463 | 4.111773 | 222.081397 | 45.476893 | 41.602275 | 17.856517 | 5.783245 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 12.132734 | 12.990104 | 29.531998 | 42.428906 | 59.860505 | 17.349735 | 0 | 0 | 0 | 62.43102 | 13.71668 | 51.57981 | 0 | 17.248535 | 10.47053 | 0 | 17.248535 | 0 | 86.739902 | 20.689085 | 0 | 68.83913 | 18.199101 | 0 | 0 | 0 | 207.69 | 95.669004 | 39.916249 | 0 | 34.424139 | 0 | 0 | 25.308899 | 6.923737 | 0 | 5.733667 | 14.210589 | 17.078137 | 0 | 39.764291 | 53.797587 | 0.361842 | -3.709179 | 3.902092 | -4.715046 | 0.609655 | 1.327287 | 0.444444 | 39 | 8 | 12 | 2 | 1 | 3 | 2 | 0 | 2 | 11 | 6 | 12 | 5 | 0 | 1 | 1 | 5 | -0.7155 | 130.4551 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)[NH3+])O
|
1,689 | 13.643057 | 13.643057 | 0.017252 | -2.240737 | 0.235263 | 543.525 | 514.293 | 543.174061 | 208 | 0 | 0.201631 | -0.506848 | 0.506848 | 0.201631 | 1.153846 | 1.846154 | 2.487179 | 16.693332 | 9.715575 | 2.497374 | -2.418003 | 2.521095 | -2.525477 | 6.310533 | -0.246858 | 2.904737 | 1.686263 | 1,376.518741 | 28.386022 | 21.210137 | 21.210137 | 18.427777 | 12.411802 | 12.411802 | 10.159933 | 10.159933 | 7.80528 | 7.80528 | 5.750259 | 5.750259 | -3.39 | 374,870,204.070754 | 27.187263 | 9.662463 | 4.111773 | 222.081397 | 45.476893 | 29.456468 | 17.856517 | 5.783245 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 12.132734 | 12.990104 | 41.99466 | 42.112051 | 54.126837 | 17.349735 | 0 | 0 | 5.733667 | 62.43102 | 13.71668 | 51.57981 | 0 | 17.248535 | 10.47053 | 0 | 17.248535 | 0 | 86.739902 | 20.689085 | 0 | 68.83913 | 18.199101 | 0 | 0 | 0 | 206.07 | 95.669004 | 39.916249 | 0 | 34.424139 | 0 | 0 | 25.308899 | 6.923737 | 0 | 0 | 19.944256 | 16.99222 | 0 | 39.739082 | 53.692132 | 2.373742 | -3.774705 | 3.635156 | -5.1228 | 0.559655 | 1.322185 | 0.444444 | 39 | 7 | 12 | 2 | 1 | 3 | 2 | 0 | 2 | 12 | 6 | 12 | 5 | 0 | 1 | 1 | 5 | 0.0013 | 131.7544 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 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 |
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
|
1,690 | 13.283312 | 13.283312 | 0.072524 | -0.992809 | 0.347265 | 468.513 | 444.321 | 468.179755 | 176 | 0 | 0.252133 | -0.505742 | 0.505742 | 0.252133 | 1.114286 | 1.914286 | 2.742857 | 16.577322 | 9.932977 | 2.52338 | -2.469317 | 2.539081 | -2.585371 | 6.308287 | -0.252542 | 3.471451 | 1.761786 | 1,783.096744 | 23.800236 | 19.331452 | 19.331452 | 16.952544 | 11.938053 | 11.938053 | 10.062317 | 10.062317 | 8.360479 | 8.360479 | 7.177317 | 7.177317 | -3.59 | 238,129,637.781399 | 19.688479 | 6.147778 | 2.05043 | 199.33591 | 34.764909 | 18.081379 | 5.724986 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 30.331835 | 24.619923 | 47.662113 | 27.630254 | 19.37479 | 49.518879 | 0 | 14.450988 | 5.733667 | 43.988009 | 7.109798 | 53.591472 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 0 | 39.403511 | 21.743468 | 0 | 35.4939 | 42.464569 | 0 | 43.6117 | 0 | 103.67 | 11.828952 | 9.901065 | 0 | 23.926434 | 24.04573 | 43.658451 | 0 | 13.176165 | 31.189205 | 26.583722 | 15.207393 | 17.199171 | 0 | 13.283312 | 18.032993 | 10.941222 | 0.078233 | 13.38597 | -0.256573 | 2.429269 | 1.656403 | 0.296296 | 35 | 4 | 8 | 0 | 3 | 3 | 3 | 2 | 5 | 7 | 3 | 8 | 1 | 0 | 1 | 1 | 8 | 3.7989 | 132.4404 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 13 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C(=CC=C8)O)CNC6=O)N)OC
|
1,691 | 9.841361 | 9.841361 | 0.438194 | -0.438194 | 0.360711 | 156.225 | 140.097 | 156.11503 | 64 | 0 | 0.142114 | -0.389037 | 0.389037 | 0.142114 | 1.454545 | 2.181818 | 2.727273 | 16.265254 | 10.115462 | 1.959154 | -2.019589 | 2.029467 | -2.006137 | 5.641837 | -0.103675 | 2.013988 | 3.282057 | 118.731141 | 8.527098 | 6.99329 | 6.99329 | 5.30806 | 4.109256 | 4.109256 | 2.584113 | 2.584113 | 1.515271 | 1.515271 | 0.87332 | 0.87332 | -0.63 | 259.804499 | 10.37 | 7.476724 | 7.2648 | 67.924941 | 5.106527 | 6.286161 | 0 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 32.262222 | 12.496842 | 0 | 6.103966 | 9.901065 | 6.286161 | 0 | 0 | 0 | 38.71099 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 17.496654 | 4.794537 | 0 | 32.607024 | 12.15204 | 0 | 0 | 0 | 37.3 | 6.103966 | 4.794537 | 0 | 0 | 6.286161 | 25.683286 | 12.15204 | 0 | 0 | 6.923737 | 5.106527 | 0 | 0 | 9.841361 | 9.161216 | 0 | 0 | 0 | 7.212065 | 2.118691 | 0 | 0.666667 | 11 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 6 | 0 | 0 | 0 | 0 | 1.6827 | 45.3528 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
CCCCCC(C=CC=O)O
|
1,692 | 4.017199 | 4.017199 | 0.793472 | 0.793472 | 0.502785 | 434.711 | 433.703 | 430.690395 | 68 | 0 | 0.129035 | -0.196705 | 0.196705 | 0.129035 | 0.692308 | 1.076923 | 1.461538 | 79.92209 | 10.303105 | 2.153505 | -2.019056 | 2.411199 | -1.802917 | 9.148916 | 0.958065 | 2.594316 | 3.019418 | 436.174367 | 9.585422 | 5.906285 | 12.250271 | 6.125898 | 3.150356 | 6.322349 | 2.276749 | 5.448742 | 1.541836 | 6.268187 | 0.937576 | 3.191106 | 0.54 | 1,349.044351 | 10.071286 | 3.599298 | 1.493622 | 107.168622 | 0 | 11.033401 | 0 | 0 | 0 | 0 | 0 | 0 | 15.410749 | 0 | 0 | 63.719776 | 8.945439 | 8.945439 | 0 | 74.753177 | 0 | 15.410749 | 0 | 0 | 0 | 17.890878 | 0 | 0 | 0 | 0 | 0 | 63.719776 | 15.410749 | 0 | 0 | 0 | 17.890878 | 0 | 11.033401 | 0 | 41.57 | 0 | 0 | 0 | 0 | 0 | 28.924279 | 0 | 0 | 0 | 79.130524 | 0 | 3.596481 | 13.710046 | 0 | 10.606528 | 1.586944 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 1 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 7 | 0 | 0 | 0 | 0 | 2 | 4.0079 | 64.6887 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 |
C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br
|
1,693 | 10.874537 | 10.874537 | 0.095185 | -0.095185 | 0.51582 | 140.142 | 132.078 | 140.058577 | 54 | 0 | 0.284142 | -0.383129 | 0.383129 | 0.284142 | 1.5 | 2.4 | 3.2 | 16.466881 | 10.135479 | 2.14717 | -2.070889 | 2.062375 | -2.256973 | 5.154548 | 0.369036 | 2.340585 | 2.546614 | 286.183077 | 6.974691 | 5.437817 | 5.437817 | 4.87701 | 3.276586 | 3.276586 | 2.361755 | 2.361755 | 1.70822 | 1.70822 | 1.153866 | 1.153866 | -1.03 | 367.471828 | 5.732166 | 1.983952 | 0.690314 | 57.197116 | 9.839884 | 5.760247 | 0 | 0 | 5.559267 | 0 | 4.794537 | 0 | 5.156663 | 0 | 0 | 0 | 19.510334 | 5.563451 | 4.523095 | 0 | 0 | 10.473452 | 0 | 12.965578 | 6.544756 | 21.677503 | 0 | 0 | 10.876055 | 0 | 0 | 0 | 11.70142 | 12.965578 | 0 | 11.323699 | 9.317632 | 0 | 0 | 0 | 58.03 | 0 | 4.794537 | 0 | 5.559267 | 6.544756 | 24.289277 | 0 | 0 | 0 | 10.473452 | 4.523095 | 4.909213 | 0 | 10.874537 | 5.396389 | 0.660602 | 0.809028 | 0 | 0.813565 | 1.536667 | 0 | 0.5 | 10 | 2 | 4 | 0 | 1 | 1 | 0 | 1 | 1 | 3 | 2 | 4 | 0 | 0 | 0 | 0 | 2 | -0.3864 | 34.7394 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CNCC2=C1ONC2=O
|
1,694 | 9.534398 | 9.534398 | 0.342454 | -1.301157 | 0.311377 | 202.19 | 190.094 | 202.082232 | 78 | 0 | 0.211621 | -0.391778 | 0.391778 | 0.211621 | 1.357143 | 2.071429 | 2.714286 | 16.365426 | 9.95048 | 2.451 | -2.29979 | 2.246155 | -2.607677 | 4.990846 | -0.800491 | 2.640103 | 2.442926 | 328.489738 | 10.292529 | 7.27714 | 7.27714 | 6.663902 | 4.263641 | 4.263641 | 3.329011 | 3.329011 | 2.529826 | 2.529826 | 1.693353 | 1.693353 | -1.02 | 2,267.848181 | 9.531779 | 3.281335 | 1.139464 | 79.222553 | 20.42611 | 18.311899 | 6.041841 | 11.890772 | 0 | 0 | 0 | 0 | 0 | 4.681803 | 5.213385 | 0 | 5.098682 | 6.606882 | 25.107913 | 0 | 0 | 10.312067 | 0 | 24.35374 | 6.606882 | 11.890772 | 0 | 0 | 4.681803 | 0 | 0 | 0 | 49.552991 | 0 | 0 | 17.839735 | 6.196844 | 0 | 0 | 0 | 113.48 | 24.35374 | 15.319582 | 0 | 6.606882 | 5.693928 | 0 | 10.878647 | 0 | 0 | 10.312067 | 5.106527 | 1.349259 | 0 | 0 | 43.701898 | 0.348935 | 0 | -0.70287 | -2.354769 | -0.342454 | 0 | 0.714286 | 14 | 5 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 5 | 5 | 7 | 1 | 0 | 0 | 0 | 2 | -3.0006 | 41.8789 | 0 | 4 | 4 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=NN[N+]2=C1C(C(C(C2CO)O)O)O
|
1,695 | 11.970074 | 11.970074 | 0.372803 | -0.372803 | 0.631443 | 329.359 | 314.239 | 329.116427 | 122 | 0 | 0.258505 | -0.353809 | 0.353809 | 0.258505 | 0.6 | 1 | 1.4 | 16.1726 | 10.061564 | 2.28031 | -2.151979 | 2.328992 | -2.193987 | 6.222077 | 0.087938 | 2.904746 | 1.781739 | 874.935104 | 17.225404 | 13.2447 | 13.2447 | 12.20351 | 7.884316 | 7.884316 | 5.708675 | 5.708675 | 3.979596 | 3.979596 | 2.773996 | 2.773996 | -3.6 | 872,353.248984 | 14.958721 | 6.126707 | 2.948323 | 144.242275 | 10.633577 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 36.398202 | 36.398202 | 11.374773 | 22.501676 | 9.589074 | 34.563905 | 0 | 5.316789 | 0 | 0 | 10.633577 | 83.923308 | 0 | 0 | 15.950366 | 22.749545 | 0 | 0 | 11.814359 | 0 | 0 | 20.715977 | 72.796405 | 0 | 0 | 0 | 70.23 | 0 | 9.589074 | 0 | 11.814359 | 11.126903 | 22.749545 | 0 | 12.132734 | 60.663671 | 15.950366 | 0 | 0 | 0 | 23.940147 | 8.939112 | 3.97961 | -0.745606 | 22.720071 | 0 | 0 | 0 | 0 | 25 | 3 | 5 | 0 | 1 | 1 | 3 | 0 | 3 | 4 | 3 | 5 | 4 | 0 | 0 | 0 | 4 | 4.0574 | 97.6881 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 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 | 2 | 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)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4
|
1,696 | 11.058202 | 11.058202 | 0.008202 | -1.050413 | 0.601016 | 230.216 | 216.104 | 230.079038 | 90 | 0 | 0.303289 | -0.481221 | 0.481221 | 0.303289 | 0.5625 | 0.8125 | 1.0625 | 16.368281 | 10.05903 | 2.096884 | -1.982922 | 2.027683 | -2.076078 | 5.881241 | -0.13913 | 2.198846 | 3.625166 | 263.68438 | 12.552042 | 8.770061 | 8.770061 | 7.413591 | 4.885031 | 4.885031 | 3.364827 | 3.364827 | 1.918086 | 1.918086 | 1.021543 | 1.021543 | -1.72 | 2,086.70471 | 14.28 | 7.555897 | 8.859729 | 92.258286 | 10.213055 | 11.56649 | 0 | 0 | 0 | 11.938611 | 19.178149 | 0 | 0 | 0 | 0 | 0 | 25.683286 | 12.841643 | 29.391204 | 23.5051 | 0 | 0 | 0 | 38.52493 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.718155 | 19.178149 | 0 | 38.52493 | 0 | 0 | 0 | 0 | 108.74 | 11.938611 | 19.178149 | 0 | 50.09142 | 0 | 0 | 0 | 0 | 0 | 0 | 10.213055 | 0 | 0 | 42.386239 | 16.601302 | 0 | -2.67291 | 0 | -0.647964 | 0 | 0 | 0.6 | 16 | 2 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 6 | 9 | 0 | 0 | 0 | 0 | 0.6344 | 52.9876 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 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 | 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 |
C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O
|
1,697 | 11.152417 | 11.152417 | 0.254786 | -1.494491 | 0.308443 | 289.288 | 270.136 | 289.127385 | 114 | 0 | 0.370386 | -0.47826 | 0.47826 | 0.370386 | 1.5 | 2.1 | 2.55 | 16.531003 | 9.922243 | 2.415655 | -2.381691 | 2.213493 | -2.618083 | 5.844233 | -0.143942 | 2.378283 | 3.036406 | 412.962643 | 15.447229 | 10.892295 | 10.892295 | 9.272963 | 5.981926 | 5.981926 | 4.515837 | 4.515837 | 2.928527 | 2.928527 | 1.93196 | 1.93196 | -1.68 | 17,420.921038 | 16.374585 | 6.659114 | 3.666866 | 114.742172 | 36.840569 | 12.207933 | 0 | 11.666345 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 0 | 6.07602 | 13.468494 | 18.187648 | 29.64552 | 11.876485 | 0 | 5.316789 | 11.467335 | 37.319318 | 6.544756 | 11.835185 | 0 | 0 | 16.784124 | 0 | 0 | 0 | 64.136404 | 14.325937 | 0 | 6.923737 | 11.835185 | 0 | 0 | 0 | 168.13 | 48.031231 | 19.802129 | 0 | 6.544756 | 0 | 6.07602 | 6.923737 | 0 | 0 | 5.316789 | 21.310725 | 5.117824 | 0 | 22.083738 | 30.90448 | 11.007163 | -2.241481 | -1.768357 | -2.923926 | 0.987226 | 0 | 0.636364 | 20 | 8 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 9 | 5 | 0 | 0 | 0 | 1 | -3.1338 | 67.2399 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N
|
1,698 | 13.431765 | 13.431765 | 0.008802 | -3.833898 | 0.892985 | 326.324 | 314.228 | 326.05367 | 116 | 0 | 0.251047 | -0.34785 | 0.34785 | 0.251047 | 1.090909 | 1.727273 | 2.318182 | 32.233116 | 10.151996 | 2.117593 | -2.070465 | 2.119241 | -2.232973 | 7.887599 | 0.09501 | 2.475161 | 2.080656 | 805.337705 | 16.328063 | 11.214831 | 12.031328 | 10.286712 | 6.127739 | 7.674059 | 4.465006 | 6.026429 | 2.916006 | 3.845237 | 1.758541 | 2.273981 | -2.32 | 66,066.999377 | 16.057494 | 6.203413 | 3.65608 | 125.361503 | 5.316789 | 0 | 11.634442 | 10.023291 | 5.90718 | 0 | 4.794537 | 22.337601 | 0 | 0 | 12.132734 | 30.331835 | 17.671659 | 4.895483 | 21.993164 | 15.930471 | 0 | 5.316789 | 5.138974 | 11.44024 | 0 | 65.225914 | 0 | 0 | 10.455762 | 8.78083 | 0 | 0 | 14.324977 | 16.568048 | 11.634442 | 15.92144 | 47.360053 | 0 | 0 | 0 | 89.26 | 27.564913 | 21.993164 | 0 | 22.567143 | 0 | 6.066367 | 36.398202 | 0 | 0 | 5.316789 | 5.138974 | 48.646459 | 0 | 11.742404 | 7.358108 | 0.179368 | -2.56828 | 8.58758 | 0 | -0.195074 | -3.833898 | 0.071429 | 22 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 2 | 8 | 4 | 0 | 0 | 0 | 2 | 1.5422 | 75.3434 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C(=C1)F)F)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N
|
1,699 | 12.386283 | 12.386283 | 0.311786 | -4.565776 | 0.740582 | 203.238 | 193.158 | 203.041628 | 72 | 0 | 0.331569 | -0.330143 | 0.331569 | 0.330143 | 1.230769 | 1.769231 | 2.153846 | 32.253567 | 10.151654 | 2.09678 | -1.982487 | 2.123589 | -2.023014 | 7.859714 | 0.551821 | 2.04109 | 2.943371 | 371.63543 | 9.897341 | 6.903674 | 7.720171 | 6.037023 | 3.77493 | 5.158451 | 2.620474 | 3.967574 | 1.637902 | 2.473142 | 0.985333 | 1.446506 | -0.94 | 685.806346 | 10.142919 | 3.845856 | 2.783403 | 76.587609 | 5.733667 | 0 | 0 | 0 | 0 | 10.223208 | 0 | 0 | 8.417797 | 3.885759 | 12.132734 | 30.661764 | 0 | 4.895483 | 12.303556 | 10.223208 | 0 | 0 | 5.733667 | 11.316305 | 6.544756 | 29.82892 | 0 | 0 | 5.733667 | 3.885759 | 0 | 0 | 14.962553 | 16.644029 | 0 | 5.563451 | 29.160952 | 0 | 0 | 0 | 60.16 | 10.223208 | 12.303556 | 0 | 4.895483 | 12.965578 | 5.563451 | 12.132734 | 12.132734 | 0 | 0 | 5.733667 | 33.207648 | 0 | -0.311786 | 0 | 6.190117 | 0 | 5.582639 | 0.659339 | 0.487819 | -4.565776 | 0.25 | 13 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 5 | 3 | 0 | 0 | 0 | 1 | 0.846 | 47.4942 | 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 | 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 |
C1=CC(=CC=C1CCN)S(=O)(=O)F
|
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