label int64 | Standardized_SMILES string | MaxAbsEStateIndex float64 | MaxEStateIndex float64 | MinAbsEStateIndex float64 | MinEStateIndex float64 | qed float64 | SPS 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 | NumAmideBonds int64 | NumAromaticCarbocycles int64 | NumAromaticHeterocycles int64 | NumAromaticRings int64 | NumAtomStereoCenters int64 | NumBridgeheadAtoms int64 | NumHAcceptors int64 | NumHDonors int64 | NumHeteroatoms int64 | NumHeterocycles int64 | NumRotatableBonds int64 | NumSaturatedCarbocycles int64 | NumSaturatedHeterocycles int64 | NumSaturatedRings int64 | NumSpiroAtoms int64 | NumUnspecifiedAtomStereoCenters int64 | Phi float64 | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | N#CC1(C(=O)N2CCCC23CN(C(=O)[C@@H](F)c2ccccc2)C3)CC1 | 14.470134 | 14.470134 | 0.097725 | -1.66853 | 0.846572 | 23.68 | 341.386 | 321.226 | 341.153955 | 130 | 0 | 0.261466 | -0.335009 | 0.335009 | 0.261466 | 1.16 | 1.84 | 2.44 | 19.144299 | 9.849348 | 2.603723 | -2.528579 | 2.499216 | -2.704022 | 5.898243 | -0.158609 | 3.296889 | 1.441708 | 747.682752 | 17.65649 | 13.949951 | 13.949951 | 12.012403 | 8.725377 | 8.725377 | 7.446135 | 7.446135 | 5.806057 | 5.806057 | 4.085913 | 4.085913 | -2.42 | 727,610.306113 | 16.070365 | 5.550321 | 2.410894 | 145.558984 | 9.799819 | 5.41499 | 0 | 12.078855 | 5.90718 | 0 | 9.589074 | 4.390415 | 5.261892 | 0 | 30.331835 | 31.246738 | 19.634269 | 11.608147 | 13.979489 | 11.814359 | 5.261892 | 9.799819 | 5.41499 | 37.393887 | 19.634269 | 35.895287 | 0 | 6.069221 | 0 | 4.390415 | 0 | 0 | 46.787373 | 9.589074 | 16.746103 | 37.418413 | 30.331835 | 0 | 0 | 0 | 64.41 | 23.032771 | 19.241381 | 0 | 5.90718 | 38.039364 | 12.841643 | 4.89991 | 35.231745 | 0 | 6.069221 | 0 | 14.470134 | 0 | 28.419314 | 9.275652 | -0.876362 | -0.641667 | 10.566818 | 1.257635 | 1.361809 | 0 | 0.526316 | 25 | 0 | 5 | 1 | 2 | 3 | 2 | 1 | 0 | 1 | 1 | 0 | 3 | 0 | 6 | 2 | 3 | 1 | 2 | 3 | 1 | 0 | 3.567827 | 4 | 2.20438 | 87.829 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 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 | C=CCNC(=O)/C=C\C(=O)NC1(c2ccc(NC(=O)Cn3ccncc3=O)cc2)CCC1 | 12.329162 | 12.329162 | 0.115267 | -0.494142 | 0.404044 | 14.25 | 435.484 | 410.284 | 435.190654 | 166 | 0 | 0.268966 | -0.349092 | 0.349092 | 0.268966 | 1.125 | 1.84375 | 2.46875 | 16.156673 | 9.714473 | 2.391293 | -2.425808 | 2.410966 | -2.499139 | 5.967338 | -0.120382 | 2.753494 | 1.599328 | 1,084.065635 | 22.976481 | 17.543564 | 17.543564 | 15.414653 | 10.215697 | 10.215697 | 7.46005 | 7.46005 | 5.21222 | 5.21222 | 3.408563 | 3.408563 | -4.01 | 10,048,281.48881 | 22.67022 | 10.340075 | 5.780308 | 184.79265 | 20.517465 | 6.544756 | 0 | 17.721539 | 5.559267 | 0 | 24.162127 | 0 | 0 | 6.578936 | 18.208754 | 36.95865 | 36.77787 | 11.735769 | 14.383612 | 23.408925 | 0 | 20.184655 | 0 | 31.346147 | 11.861545 | 83.580251 | 0 | 0 | 21.509633 | 5.687386 | 0 | 0 | 33.817374 | 26.467293 | 0 | 24.825916 | 72.457532 | 0 | 0 | 0 | 122.19 | 5.538925 | 19.178149 | 0 | 29.825562 | 12.232143 | 31.02276 | 29.112827 | 18.208754 | 12.132734 | 27.51328 | 0 | 1.264654 | 0 | 51.547101 | 8.323101 | 0.657064 | -1.048114 | 7.225234 | 10.550425 | 3.730537 | 0 | 0.26087 | 32 | 3 | 9 | 1 | 0 | 1 | 3 | 1 | 1 | 2 | 0 | 0 | 6 | 3 | 9 | 1 | 9 | 1 | 0 | 1 | 0 | 0 | 7.325368 | 3 | 1.2358 | 119.5871 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 | 12.812629 | 12.812629 | 0.003248 | -4.453663 | 0.549599 | 11.230769 | 369.339 | 351.195 | 369.118793 | 140 | 0 | 0.415986 | -0.459586 | 0.459586 | 0.415986 | 1.038462 | 1.807692 | 2.538462 | 19.413183 | 10.12457 | 2.300005 | -2.133487 | 2.314758 | -2.131877 | 5.960766 | -0.137099 | 2.612067 | 2.080043 | 734.371299 | 18.993353 | 13.753081 | 13.753081 | 12.414033 | 7.806166 | 7.806166 | 5.221046 | 5.221046 | 3.312335 | 3.312335 | 2.136551 | 2.136551 | -2.58 | 532,663.160765 | 19.740893 | 9.210043 | 5.747748 | 147.907465 | 19.897042 | 6.606882 | 0 | 0 | 0 | 12.145604 | 0 | 4.794537 | 13.171245 | 0 | 18.199101 | 30.331835 | 5.687386 | 36.634935 | 32.546036 | 17.344078 | 0 | 0 | 0 | 6.176299 | 31.744316 | 59.65784 | 0 | 0 | 5.316789 | 24.546018 | 0 | 0 | 37.503361 | 15.650024 | 0 | 15.92144 | 48.530937 | 0 | 0 | 0 | 67.79 | 17.709055 | 17.965782 | 0 | 37.678366 | 5.687386 | 12.132734 | 18.199101 | 18.199101 | 0 | 5.316789 | 14.580253 | 48.493941 | 0 | 12.167441 | 11.399172 | -0.073968 | -0.631783 | 11.034199 | -4.453663 | 0.147994 | 0 | 0.277778 | 26 | 2 | 5 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 5 | 2 | 8 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 6.992864 | 2 | 3.6147 | 89.356 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 3 | 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 |
1 | COc1ccc(CN2CCNCC2)c(OC)c1OC | 5.50411 | 5.50411 | 0.664476 | 0.664476 | 0.864808 | 16.157895 | 266.341 | 244.165 | 266.163043 | 106 | 0 | 0.2031 | -0.492715 | 0.492715 | 0.2031 | 1 | 1.684211 | 2.263158 | 16.530176 | 10.123265 | 2.181345 | -2.277569 | 2.396232 | -2.424492 | 5.552719 | 0.228256 | 2.472078 | 2.233267 | 417.397258 | 13.664926 | 11.862193 | 11.862193 | 9.295555 | 6.507144 | 6.507144 | 4.519591 | 4.519591 | 3.389293 | 3.389293 | 2.397867 | 2.397867 | -1.46 | 26,055.700863 | 13.959862 | 6.63267 | 3.108409 | 113.99544 | 19.527377 | 0 | 11.499024 | 5.749512 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 6.066367 | 6.066367 | 38.287234 | 21.329393 | 14.210589 | 0 | 0 | 10.216698 | 0 | 6.544756 | 47.508418 | 17.696186 | 0 | 17.248535 | 19.527377 | 0 | 17.248535 | 0 | 52.408328 | 6.544756 | 0 | 5.563451 | 12.132734 | 0 | 0 | 0 | 42.96 | 0 | 0 | 0 | 0 | 11.499024 | 44.036745 | 0 | 21.329393 | 12.132734 | 10.216698 | 14.210589 | 16.206416 | 0 | 2.403045 | 3.352287 | 1.126898 | 2.126322 | 3.973318 | 0 | 5.047039 | 4.931341 | 0.571429 | 19 | 1 | 5 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 5 | 1 | 5 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 4.873219 | 2 | 1.1176 | 74.2447 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[C@H](COc1ccccc1)N(CCCl)Cc1ccccc1 | 5.941251 | 5.941251 | 0.309409 | 0.309409 | 0.677883 | 12.333333 | 303.833 | 281.657 | 303.138992 | 112 | 0 | 0.118876 | -0.491978 | 0.491978 | 0.118876 | 1 | 1.619048 | 2.238095 | 35.495663 | 10.158761 | 2.141021 | -2.280928 | 2.12279 | -2.377348 | 6.175467 | 0.146163 | 2.540232 | 1.904169 | 503.14148 | 14.916003 | 12.412706 | 13.168635 | 10.292025 | 7.311234 | 7.845757 | 5.118135 | 5.496099 | 3.457973 | 3.627004 | 2.220721 | 2.437834 | -1.51 | 73,239.978907 | 15.870907 | 8.705162 | 5.408332 | 131.854795 | 4.736863 | 12.356394 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 11.60094 | 48.530937 | 24.619923 | 25.011357 | 0 | 4.736863 | 11.60094 | 0 | 4.89991 | 0 | 19.510334 | 19.031642 | 66.227122 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 29.973392 | 6.544756 | 0 | 12.487189 | 60.663671 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 0 | 18.528726 | 18.839025 | 5.563451 | 0 | 36.398202 | 36.089115 | 16.337803 | 5.848035 | 5.941251 | 2.352454 | 0 | 1.300165 | 1.539421 | 20.704382 | 0 | 4.592071 | 0 | 0.333333 | 21 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 2 | 0 | 3 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 6.578991 | 2 | 4.1949 | 88.971 | 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 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | COC(=O)[C@H](NCCCC#N)c1ccccc1 | 11.626435 | 11.626435 | 0.311891 | -0.458433 | 0.599721 | 11.529412 | 232.283 | 216.155 | 232.121178 | 90 | 0 | 0.327007 | -0.467593 | 0.467593 | 0.327007 | 1.470588 | 2.176471 | 2.764706 | 16.524997 | 10.073839 | 2.192631 | -2.158279 | 2.134272 | -2.298709 | 5.770003 | -0.142864 | 2.38916 | 2.623843 | 384.155978 | 12.510225 | 9.849132 | 9.849132 | 8.291224 | 5.523919 | 5.523919 | 3.582647 | 3.582647 | 2.383611 | 2.383611 | 1.514452 | 1.514452 | -1.86 | 7,501.962178 | 13.20605 | 7.419345 | 4.251396 | 101.203507 | 10.053652 | 6.041841 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 5.261892 | 0 | 30.331835 | 18.52903 | 6.420822 | 13.179019 | 9.5314 | 5.969305 | 5.261892 | 5.316789 | 0 | 18.883484 | 13.654554 | 35.895287 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 19.623859 | 9.5314 | 11.331113 | 24.446936 | 30.331835 | 0 | 0 | 0 | 62.12 | 6.041841 | 4.794537 | 0 | 5.969305 | 12.965578 | 11.984273 | 7.109798 | 0 | 30.331835 | 11.38601 | 9.998755 | 4.757347 | 0 | 11.626435 | 11.530348 | 0.871581 | -0.311891 | 11.00836 | 1.200903 | 0.613314 | 1.37027 | 0.384615 | 17 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 4 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 5.763544 | 1 | 1.79408 | 64.0487 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
0 | C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)Cc1nc(-c3ccccc3)sc1C)CCO2 | 12.999225 | 12.999225 | 0.043901 | -0.507204 | 0.728907 | 21.37931 | 409.511 | 386.327 | 409.146013 | 150 | 0 | 0.297806 | -0.369385 | 0.369385 | 0.297806 | 1.241379 | 2 | 2.758621 | 32.133568 | 9.99955 | 2.445742 | -2.398516 | 2.307805 | -2.55065 | 7.146626 | -0.148478 | 3.317204 | 1.435441 | 965.427264 | 20.432511 | 16.388483 | 17.20498 | 13.993932 | 9.68576 | 10.502256 | 7.532514 | 8.735709 | 5.560292 | 6.622441 | 3.965219 | 4.900638 | -2.69 | 5,746,617.278287 | 19.618848 | 7.974174 | 4.04474 | 174.036576 | 14.536682 | 10.608675 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 4.983979 | 0 | 17.760136 | 30.331835 | 19.264993 | 23.530111 | 31.811144 | 14.325937 | 23.151145 | 0 | 14.783798 | 0 | 25.366431 | 32.785908 | 40.902911 | 0 | 22.914859 | 0 | 0 | 0 | 11.336786 | 64.985116 | 20.746759 | 19.267521 | 16.991897 | 30.331835 | 0 | 10.571075 | 0 | 62.74 | 5.601051 | 9.589074 | 0 | 18.235181 | 39.206729 | 21.14215 | 0 | 16.236696 | 42.155482 | 5.920434 | 16.144191 | 5.997678 | 1.611408 | 34.047287 | 0.93387 | 1.385208 | 1.886231 | 10.001623 | 6.205505 | 4.514524 | 0 | 0.409091 | 29 | 0 | 6 | 0 | 2 | 2 | 2 | 1 | 1 | 2 | 1 | 0 | 5 | 0 | 7 | 3 | 3 | 0 | 2 | 2 | 1 | 0 | 5.394624 | 4 | 2.12412 | 111.284 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 |
0 | CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCCOc1ccc(Cl)c(F)c1 | 13.293256 | 13.293256 | 0.024985 | -0.558783 | 0.593179 | 10.296296 | 394.838 | 374.678 | 394.13203 | 144 | 0 | 0.316753 | -0.491649 | 0.491649 | 0.316753 | 1.555556 | 2.333333 | 3.037037 | 35.495692 | 10.136351 | 2.117041 | -2.175435 | 2.196928 | -2.392569 | 6.302738 | 0.204488 | 3.004849 | 1.660767 | 835.316502 | 19.81119 | 14.759001 | 15.51493 | 12.917923 | 8.216572 | 8.594537 | 5.755619 | 6.162819 | 3.786113 | 4.092639 | 2.322754 | 2.440302 | -2.99 | 1,029,350.171672 | 20.323477 | 9.637035 | 5.755239 | 160.591331 | 20.687229 | 29.806287 | 5.817863 | 0 | 0 | 6.031115 | 5.098682 | 9.184952 | 10.360573 | 0 | 11.60094 | 24.974377 | 19.658795 | 17.261318 | 13.921815 | 23.449917 | 5.261892 | 20.414062 | 0 | 12.841643 | 32.477734 | 40.296335 | 0 | 11.818733 | 15.787319 | 15.002815 | 5.749512 | 11.60094 | 47.872455 | 6.420822 | 17.148334 | 17.678201 | 18.199101 | 5.022633 | 0 | 0 | 120.06 | 5.817221 | 9.184952 | 0 | 30.023249 | 36.393291 | 0 | 17.032644 | 13.114039 | 6.069221 | 15.514152 | 27.333362 | 18.64663 | 5.596637 | 13.533594 | 18.264174 | 6.583633 | -0.039526 | 5.891457 | 1.191211 | 0.945996 | 1.663973 | 0.352941 | 27 | 4 | 8 | 0 | 0 | 0 | 2 | 1 | 1 | 2 | 0 | 0 | 5 | 3 | 10 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 7.254002 | 2 | 2.30908 | 98.9698 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 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 | 1 |
1 | C[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | 10.543624 | 10.543624 | 0.197474 | -0.877255 | 0.637682 | 12.357143 | 196.202 | 184.106 | 196.073559 | 76 | 0 | 0.306044 | -0.50426 | 0.50426 | 0.306044 | 1.357143 | 2 | 2.5 | 16.366548 | 10.010154 | 2.118188 | -2.063494 | 2.254264 | -2.115162 | 5.694994 | -0.140571 | 2.109223 | 2.777268 | 345.975277 | 10.715178 | 7.766397 | 7.766397 | 6.502908 | 4.240805 | 4.240805 | 3.266476 | 3.266476 | 2.003285 | 2.003285 | 1.136847 | 1.136847 | -1.71 | 1,115.779106 | 10.371367 | 3.998846 | 2.386615 | 81.435395 | 15.319582 | 0 | 11.499024 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.990104 | 24.117007 | 0 | 5.917906 | 20.114119 | 5.969305 | 0 | 0 | 5.917906 | 13.344559 | 0 | 23.762553 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 21.288887 | 11.215359 | 5.917906 | 12.487189 | 18.199101 | 0 | 0 | 0 | 77.76 | 11.887211 | 4.794537 | 0 | 11.499024 | 11.984273 | 0 | 12.132734 | 12.990104 | 0 | 0 | 15.319582 | 0 | 0 | 10.543624 | 26.830181 | 0.69 | -1.797848 | 4.308039 | 0.336481 | 1.589522 | 0 | 0.3 | 14 | 3 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 3 | 3 | 4 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 2.962393 | 1 | 1.361 | 50.2754 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl | 11.963106 | 11.963106 | 0.062538 | -4.05896 | 0.75604 | 20.590909 | 338.772 | 327.684 | 338.012806 | 114 | 0 | 0.253985 | -0.363115 | 0.363115 | 0.253985 | 1.181818 | 1.863636 | 2.545455 | 35.495694 | 9.94495 | 2.425807 | -2.24659 | 2.361603 | -2.39892 | 7.888828 | 0.047441 | 2.713494 | 2.229557 | 897.465892 | 16.120956 | 11.076973 | 12.649399 | 10.232017 | 6.205257 | 8.129541 | 4.900328 | 6.837374 | 3.511417 | 4.903874 | 2.469706 | 3.540946 | -1.93 | 86,096.454294 | 14.984563 | 4.786022 | 2.18672 | 131.122101 | 10.423316 | 4.895483 | 5.724986 | 10.023291 | 5.90718 | 0 | 4.794537 | 13.556771 | 0 | 0 | 35.866408 | 18.199101 | 16.690354 | 5.022633 | 18.318862 | 27.531411 | 0 | 5.316789 | 5.138974 | 10.620469 | 0 | 64.177557 | 0 | 0 | 10.455762 | 0 | 0 | 11.60094 | 19.431504 | 15.748277 | 0 | 21.484892 | 47.360053 | 5.022633 | 0 | 0 | 109.49 | 21.655456 | 18.318862 | 0 | 15.481568 | 11.126903 | 6.066367 | 12.132734 | 24.265468 | 0 | 5.316789 | 16.739914 | 23.118859 | 5.833688 | 11.642478 | 18.350087 | -1.030959 | -0.453513 | 10.376098 | 0 | 0 | -4.05896 | 0.071429 | 22 | 4 | 6 | 0 | 1 | 1 | 1 | 2 | 0 | 2 | 1 | 0 | 4 | 3 | 8 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 3.259839 | 3 | 0.9242 | 79.7322 | 0 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC(=O)N[C@@H]1CC[C@H]2Nc3c(O)cc(C(N)=O)cc3[C@H]2C1 | 11.356579 | 11.356579 | 0.029293 | -0.550213 | 0.610885 | 26.428571 | 289.335 | 270.183 | 289.142641 | 112 | 0 | 0.248347 | -0.505751 | 0.505751 | 0.248347 | 1.380952 | 2.142857 | 2.809524 | 16.256517 | 9.793587 | 2.388731 | -2.318395 | 2.473093 | -2.405018 | 5.945062 | -0.119424 | 2.76647 | 1.913982 | 614.42656 | 15.1459 | 11.849132 | 11.849132 | 9.952397 | 7.157583 | 7.157583 | 5.891673 | 5.891673 | 4.419437 | 4.419437 | 3.53167 | 3.53167 | -2.24 | 66,743.855304 | 13.729795 | 4.945725 | 2.41257 | 122.261113 | 21.473772 | 5.749512 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 36.95865 | 30.488776 | 5.687386 | 14.695602 | 17.501746 | 0 | 5.316789 | 5.733667 | 44.18779 | 5.316789 | 23.259637 | 0 | 5.749512 | 16.367245 | 5.687386 | 5.749512 | 0 | 29.004569 | 4.794537 | 0 | 48.025548 | 12.132734 | 0 | 0 | 0 | 104.45 | 5.90718 | 14.695602 | 0 | 29.658279 | 11.250838 | 24.825916 | 12.990104 | 6.066367 | 0 | 10.633577 | 5.733667 | 0 | 0 | 22.575894 | 16.365579 | 7.2389 | -0.341008 | 3.525051 | 2.617772 | 1.517813 | 0 | 0.466667 | 21 | 5 | 6 | 1 | 1 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 4 | 4 | 6 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 3.233514 | 3 | 1.0574 | 78.2321 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | N#CCN1CC[C@@H]2CCN(C(=O)c3cnc4[nH]ncc4c3)C[C@@H]21 | 12.790177 | 12.790177 | 0.016535 | 0.016535 | 0.836535 | 24.565217 | 310.361 | 292.217 | 310.154209 | 118 | 0 | 0.254997 | -0.337008 | 0.337008 | 0.254997 | 1.391304 | 2.26087 | 3.130435 | 16.153064 | 9.915694 | 2.390078 | -2.374719 | 2.314781 | -2.49725 | 5.963892 | 0.05919 | 3.200871 | 1.530319 | 778.213596 | 15.81119 | 12.773708 | 12.773708 | 11.258351 | 7.954391 | 7.954391 | 6.316365 | 6.316365 | 5.076753 | 5.076753 | 3.835706 | 3.835706 | -2.46 | 407,374.817845 | 14.152613 | 5.629883 | 2.449468 | 133.441506 | 4.89991 | 0 | 5.647177 | 0 | 5.90718 | 0 | 14.793129 | 4.983979 | 10.360573 | 0 | 0 | 31.370673 | 30.714421 | 24.374273 | 4.794537 | 16.940581 | 5.261892 | 24.981162 | 5.917906 | 18.883484 | 26.179026 | 24.023506 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 63.109208 | 0 | 17.249019 | 23.199632 | 18.460054 | 0 | 11.033401 | 0 | 88.91 | 0 | 4.794537 | 0 | 5.90718 | 36.259888 | 31.31738 | 0 | 12.393687 | 10.966277 | 26.150473 | 5.261892 | 0 | 0 | 21.151602 | 16.536491 | 1.29021 | 0.629386 | 4.390484 | 5.434753 | 2.900408 | 0 | 0.5 | 23 | 1 | 7 | 0 | 2 | 2 | 1 | 0 | 2 | 2 | 2 | 0 | 5 | 1 | 7 | 4 | 2 | 0 | 2 | 2 | 0 | 0 | 3.464241 | 4 | 1.01788 | 83.4902 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | 15.129614 | 15.129614 | 0.130506 | -1.694874 | 0.677042 | 51.259259 | 378.44 | 351.224 | 378.184252 | 148 | 0 | 0.189629 | -0.392761 | 0.392761 | 0.189629 | 1.37037 | 2.074074 | 2.740741 | 19.144207 | 9.456245 | 2.683864 | -2.595883 | 2.668144 | -2.623047 | 6.009769 | -0.18032 | 2.873457 | 1.781066 | 759.670927 | 19.775656 | 15.690438 | 15.690438 | 12.581188 | 9.722212 | 9.722212 | 9.286622 | 9.286622 | 8.233638 | 8.233638 | 6.928695 | 6.928695 | -1.37 | 1,040,099.567356 | 18.968576 | 5.81545 | 2.264679 | 157.506843 | 15.319582 | 18.379608 | 11.56649 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 19.923495 | 55.244243 | 16.747887 | 6.103966 | 29.299072 | 11.56649 | 0 | 0 | 28.583699 | 57.407453 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 51.369647 | 9.589074 | 28.583699 | 39.530761 | 23.801165 | 0 | 0 | 0 | 94.83 | 41.0968 | 24.908657 | 4.390415 | 42.799428 | 11.993926 | 0 | 12.15204 | 12.999757 | 6.923737 | 0 | 0 | 15.129614 | 0 | 24.128136 | 31.586537 | -2.920798 | -1.475661 | 0 | 3.552071 | 2.916767 | 0 | 0.714286 | 27 | 3 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 8 | 0 | 5 | 3 | 6 | 0 | 2 | 3 | 0 | 3 | 0 | 0 | 4.085585 | 4 | 1.5056 | 95.3274 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 |
0 | CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cccnc4n3)C2)C1 | 13.304063 | 13.304063 | 0.17401 | -0.820606 | 0.507999 | 22.030303 | 455.515 | 426.283 | 455.216869 | 176 | 0 | 0.272222 | -0.382775 | 0.382775 | 0.272222 | 1.151515 | 1.939394 | 2.757576 | 16.6413 | 10.00727 | 2.433768 | -2.431435 | 2.244139 | -2.609878 | 5.941061 | -0.168012 | 3.031208 | 1.49419 | 1,056.468791 | 23.424074 | 19.191159 | 19.191159 | 15.866611 | 11.054136 | 11.054136 | 8.603313 | 8.603313 | 5.621289 | 5.621289 | 4.015506 | 4.015506 | -3.11 | 29,290,638.357369 | 23.061803 | 9.798394 | 5.281605 | 192.047541 | 24.111134 | 11.294979 | 5.647177 | 6.103966 | 11.814359 | 0 | 9.589074 | 9.967957 | 0 | 0 | 5.155713 | 45.03668 | 24.672581 | 38.621844 | 23.900389 | 28.559446 | 0 | 19.767777 | 5.155713 | 32.476229 | 45.999672 | 36.15624 | 0 | 0 | 0 | 0 | 0 | 0 | 94.99851 | 19.105852 | 0 | 31.259677 | 35.618025 | 0 | 11.033401 | 0 | 106.45 | 11.705017 | 9.589074 | 0 | 18.421241 | 50.733895 | 11.097909 | 0 | 42.834242 | 18.199101 | 15.12367 | 14.311314 | 11.916504 | 0 | 43.609468 | 4.767028 | 0.751169 | -0.392587 | 7.275623 | 0.936371 | 7.719758 | 0 | 0.521739 | 33 | 0 | 10 | 0 | 2 | 2 | 2 | 0 | 2 | 2 | 2 | 0 | 8 | 0 | 10 | 4 | 4 | 0 | 2 | 2 | 1 | 0 | 6.847534 | 4 | 1.5007 | 120.8535 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC(C)(C)[C@@H](O)/C=C/c1ccc2c(c1)OCO2 | 9.897703 | 9.897703 | 0.145993 | -0.464886 | 0.854778 | 16.470588 | 234.295 | 216.151 | 234.125594 | 92 | 0 | 0.230801 | -0.453595 | 0.453595 | 0.230801 | 1.235294 | 1.941176 | 2.647059 | 16.696697 | 9.885406 | 2.187689 | -2.221539 | 2.326005 | -2.227587 | 5.563961 | 0.106036 | 2.709397 | 2.115546 | 429.58373 | 12.466255 | 10.434919 | 10.434919 | 7.965345 | 5.725848 | 5.725848 | 5.282678 | 5.282678 | 2.75489 | 2.75489 | 1.50773 | 1.50773 | -1.48 | 8,046.909198 | 11.989605 | 4.414475 | 2.798184 | 101.67683 | 14.580253 | 0 | 11.499024 | 6.792942 | 0 | 0 | 0 | 0 | 0 | 0 | 38.989619 | 23.111176 | 0 | 6.103966 | 14.580253 | 6.07602 | 0 | 0 | 5.41499 | 26.875178 | 6.792942 | 29.838573 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 18.003436 | 0 | 5.41499 | 26.334663 | 24.275121 | 0 | 6.07602 | 0 | 38.69 | 6.103966 | 5.106527 | 0 | 12.207933 | 0 | 17.062475 | 0 | 6.07602 | 45.046333 | 0 | 9.473726 | 10.532154 | 0 | 0 | 9.897703 | 0.851738 | 1.537887 | 5.735201 | 3.238896 | 6.289753 | 0 | 0.428571 | 17 | 1 | 3 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 3 | 1 | 3 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 3.113401 | 2 | 2.8355 | 67.0608 | 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 | 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 |
0 | COC(=O)c1cc(S(=O)(=O)N[C@@](C)(C#N)CSC)ccc1F | 13.548302 | 13.548302 | 0.229944 | -4.093521 | 0.784961 | 13.954545 | 346.405 | 331.285 | 346.045727 | 120 | 0 | 0.340389 | -0.465341 | 0.465341 | 0.340389 | 1.545455 | 2.181818 | 2.681818 | 32.233304 | 10.124063 | 2.307318 | -2.216174 | 2.190818 | -2.462957 | 7.982861 | 0.059491 | 2.459818 | 3.245567 | 715.240542 | 16.966255 | 12.213825 | 13.846819 | 10.186818 | 6.009178 | 8.886188 | 4.615656 | 7.164084 | 2.692837 | 5.152651 | 1.666643 | 3.821049 | -1.63 | 42,687.674804 | 18.419092 | 7.086933 | 4.190079 | 132.252928 | 4.736863 | 11.356146 | 0 | 10.023291 | 0 | 5.969305 | 0 | 17.602749 | 21.745871 | 0 | 0 | 31.378608 | 5.752854 | 23.637954 | 22.339612 | 27.754481 | 5.261892 | 4.722095 | 0 | 17.358146 | 19.11842 | 29.579774 | 0 | 6.069221 | 4.722095 | 4.390415 | 0 | 11.761885 | 39.044448 | 14.760154 | 17.148334 | 17.281726 | 23.094585 | 0 | 0 | 0 | 96.26 | 32.912194 | 17.602749 | 0 | 10.648337 | 0 | 25.308899 | 18.685622 | 6.255769 | 6.069221 | 9.458958 | 5.261892 | 44.819657 | 1.299593 | 11.101871 | 9.127231 | -1.813122 | -1.645364 | 4.638823 | 1.733276 | 1.436301 | -3.031599 | 0.384615 | 22 | 1 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 6 | 1 | 9 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 5.933403 | 1 | 1.53588 | 80.461 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 | 11.565407 | 11.565407 | 0.17384 | -0.81137 | 0.888344 | 20.944444 | 246.306 | 228.162 | 246.125594 | 96 | 0 | 0.310185 | -0.480789 | 0.480789 | 0.310185 | 1.388889 | 2.055556 | 2.555556 | 16.366431 | 9.941464 | 2.239266 | -2.100652 | 2.253956 | -2.100379 | 5.826829 | -0.137904 | 2.749366 | 2.033191 | 447.311448 | 13.120956 | 10.556239 | 10.556239 | 8.575387 | 6.420201 | 6.420201 | 5.061096 | 5.061096 | 3.763351 | 3.763351 | 2.473192 | 2.473192 | -1.64 | 15,088.520034 | 12.807557 | 5.337594 | 2.780762 | 106.827329 | 5.106527 | 5.783245 | 0 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 24.265468 | 37.313105 | 12.338728 | 5.917906 | 14.695602 | 11.75255 | 0 | 0 | 5.917906 | 38.52493 | 0 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 16.009896 | 5.917906 | 43.231011 | 24.265468 | 0 | 0 | 0 | 54.37 | 11.887211 | 9.589074 | 0 | 5.917906 | 5.783245 | 36.810189 | 0 | 6.923737 | 24.265468 | 0 | 5.106527 | 0 | 0 | 22.427074 | 8.924606 | 1.931099 | -0.743879 | 7.59905 | 3.516974 | 1.678409 | 0 | 0.466667 | 18 | 1 | 3 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 1 | 3 | 0 | 4 | 1 | 0 | 1 | 0 | 2 | 3.797863 | 2 | 2.7864 | 68.5448 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C/C=C1\N(C)[C@@H](C)CC1(c1ccccc1)c1ccccc1 | 2.430556 | 2.430556 | 0.022384 | -0.022384 | 0.775115 | 22.714286 | 277.411 | 254.227 | 277.18305 | 108 | 0 | 0.061595 | -0.374375 | 0.374375 | 0.061595 | 0.952381 | 1.428571 | 1.857143 | 15.178224 | 9.705362 | 2.465118 | -2.32935 | 2.493961 | -2.285523 | 5.501799 | 0.375142 | 2.810263 | 2.269053 | 587.902695 | 14.872033 | 13.082524 | 13.082524 | 10.197543 | 7.705564 | 7.705564 | 5.975347 | 5.975347 | 4.886619 | 4.886619 | 3.816615 | 3.816615 | -2.02 | 96,223.399366 | 13.940059 | 5.401349 | 2.080258 | 127.472434 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66.739691 | 31.395199 | 18.786552 | 5.41499 | 0 | 0 | 0 | 4.89991 | 0 | 31.725127 | 7.047672 | 83.563633 | 0 | 0 | 0 | 0 | 0 | 0 | 17.989423 | 5.41499 | 0 | 31.395199 | 72.43673 | 0 | 0 | 0 | 3.24 | 0 | 0 | 0 | 5.41499 | 6.041841 | 6.420822 | 16.823942 | 0 | 0 | 92.534747 | 0 | 0 | 0 | 2.430556 | 0 | 4.165949 | 0 | 22.393611 | 3.403472 | 4.473843 | 2.215903 | 0.3 | 21 | 0 | 1 | 0 | 1 | 1 | 0 | 2 | 0 | 2 | 1 | 0 | 1 | 0 | 1 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 3.585482 | 3 | 4.6005 | 89.263 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | N#CCCN(CC1CC1)c1nnc(CN2CCCC2=O)n1C[C@@H]1CCCCS1 | 12.133626 | 12.133626 | 0.224499 | 0.224499 | 0.631994 | 22.464286 | 402.568 | 372.328 | 402.220181 | 152 | 0 | 0.226866 | -0.3396 | 0.3396 | 0.226866 | 1.214286 | 2.107143 | 2.785714 | 32.166621 | 10.161498 | 2.295627 | -2.27369 | 2.325693 | -2.321448 | 7.994516 | -0.127827 | 3.324176 | 1.570532 | 718.768385 | 19.346724 | 16.553974 | 17.37047 | 13.741515 | 10.67679 | 11.725544 | 8.231767 | 9.640015 | 5.923604 | 7.304159 | 4.130721 | 5.422659 | -1.75 | 4,470,352.434343 | 19.561418 | 9.165435 | 4.80159 | 171.006628 | 9.799819 | 0 | 5.824404 | 11.855519 | 0 | 0 | 9.361637 | 0 | 17.023777 | 10.197364 | 6.420822 | 43.774868 | 37.849785 | 19.034799 | 4.794537 | 23.617404 | 5.261892 | 19.664373 | 5.917906 | 69.706024 | 30.287033 | 5.824404 | 0 | 6.069221 | 4.89991 | 5.948339 | 0 | 11.761885 | 56.208614 | 17.88405 | 17.249019 | 57.190977 | 0 | 0 | 0 | 0 | 78.05 | 0 | 4.794537 | 0 | 5.90718 | 31.181094 | 43.745741 | 37.856962 | 0 | 4.89991 | 37.495479 | 5.261892 | 2.258275 | 2.050158 | 16.309715 | 18.764766 | 0 | 3.963489 | 2.277669 | 8.443286 | 3.932643 | 0 | 0.8 | 28 | 0 | 7 | 1 | 2 | 3 | 1 | 0 | 1 | 1 | 1 | 0 | 7 | 0 | 8 | 3 | 9 | 1 | 2 | 3 | 0 | 0 | 6.403175 | 4 | 2.81628 | 109.937 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O | 12.186055 | 12.186055 | 0.07473 | -4.764449 | 0.293939 | 14.892857 | 422.584 | 384.28 | 422.233825 | 166 | 0 | 0.326964 | -0.465335 | 0.465335 | 0.326964 | 0.857143 | 1.321429 | 1.714286 | 32.239868 | 10.00428 | 2.356424 | -2.181666 | 2.165416 | -2.352094 | 7.868097 | -0.151178 | 2.64852 | 4.72629 | 544.757456 | 21.57914 | 17.815177 | 18.631674 | 13.187619 | 10.47385 | 11.97707 | 7.353795 | 8.952774 | 5.002372 | 6.080585 | 2.820487 | 3.478431 | -1.15 | 630,403.404225 | 26.85 | 14.792534 | 11.638516 | 169.851922 | 9.473726 | 0 | 5.249938 | 0 | 10.118127 | 11.938611 | 14.141824 | 0 | 8.417797 | 0 | 66.219879 | 24.677455 | 0 | 19.634586 | 32.033347 | 22.056737 | 0 | 0 | 11.835812 | 90.732281 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43.372859 | 29.180927 | 11.835812 | 85.482343 | 0 | 0 | 0 | 0 | 106.97 | 33.727497 | 22.559621 | 0 | 25.049576 | 0 | 51.366573 | 0 | 0 | 13.847474 | 13.847474 | 9.473726 | 42.759572 | 0 | 24.214912 | -1.945 | 0 | -1.60587 | 0 | 6.740654 | 8.350181 | -4.764449 | 0.9 | 28 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 6 | 1 | 8 | 0 | 16 | 0 | 0 | 0 | 0 | 3 | 14.184984 | 0 | 4.1521 | 108.4836 | 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 | 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 | 2 | 0 |
0 | N#Cc1cncc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1 | 9.024435 | 9.024435 | 0.346926 | 0.346926 | 0.716325 | 13.458333 | 317.356 | 302.236 | 317.138893 | 118 | 0 | 0.160672 | -0.347985 | 0.347985 | 0.160672 | 1.166667 | 2 | 2.666667 | 15.312575 | 10.160244 | 2.299824 | -2.23016 | 2.315032 | -2.259295 | 5.433194 | 0.77191 | 3.330682 | 1.560908 | 860.709645 | 16.35516 | 12.947968 | 12.947968 | 11.830831 | 7.760421 | 7.760421 | 5.739889 | 5.739889 | 3.990842 | 3.990842 | 2.62364 | 2.62364 | -3.27 | 804,106.482023 | 14.33039 | 6.08373 | 2.942778 | 138.783062 | 4.89991 | 24.541724 | 5.693928 | 0 | 0 | 0 | 4.983979 | 14.64976 | 10.360573 | 0 | 12.132734 | 30.537829 | 12.586597 | 18.081073 | 0 | 5.817863 | 5.261892 | 24.73242 | 0 | 25.42824 | 4.89991 | 60.571175 | 0 | 11.756608 | 4.89991 | 5.817863 | 0 | 0 | 30.774261 | 6.544756 | 11.331113 | 24.099023 | 49.313796 | 0 | 5.687386 | 0 | 83.52 | 0 | 0 | 0 | 0 | 11.735769 | 30.891649 | 18.087615 | 17.205967 | 12.132734 | 43.152483 | 5.261892 | 1.726493 | 0 | 14.697369 | 13.152691 | 2.495461 | 0.761021 | 10.723141 | 8.701895 | 0.74193 | 0 | 0.235294 | 24 | 0 | 7 | 1 | 0 | 1 | 0 | 1 | 2 | 3 | 0 | 0 | 7 | 0 | 7 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 3.632593 | 4 | 2.09798 | 87.311 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 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 | 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 | N#C[C@@H](C(=O)c1cncc(N2CCOCC2)c1)c1ccccn1 | 12.665643 | 12.665643 | 0.28351 | -0.918575 | 0.801421 | 15.695652 | 308.341 | 292.213 | 308.127326 | 116 | 0 | 0.187187 | -0.377778 | 0.377778 | 0.187187 | 1.304348 | 2.130435 | 2.826087 | 16.477492 | 9.959116 | 2.237351 | -2.282777 | 2.216379 | -2.359232 | 6.02389 | 0.097696 | 2.63871 | 1.855544 | 720.873268 | 16.070703 | 12.55258 | 12.55258 | 11.292025 | 7.418748 | 7.418748 | 5.212202 | 5.212202 | 3.759387 | 3.759387 | 2.529501 | 2.529501 | -2.78 | 271,977.113008 | 15.128637 | 6.986525 | 3.354314 | 133.904038 | 9.636773 | 0 | 11.701151 | 0 | 0 | 0 | 14.762494 | 0 | 5.261892 | 0 | 6.066367 | 18.199101 | 31.046651 | 36.861143 | 9.5314 | 11.470631 | 5.261892 | 9.967957 | 0 | 5.917906 | 31.203186 | 54.113378 | 0 | 6.069221 | 4.89991 | 5.687386 | 0 | 0 | 42.054479 | 4.736863 | 11.331113 | 21.969823 | 42.855999 | 0 | 0 | 0 | 79.11 | 5.917906 | 10.056429 | 0 | 5.783245 | 24.471143 | 18.776899 | 6.196844 | 36.659155 | 6.069221 | 14.867867 | 4.736863 | 5.332013 | 0 | 23.062317 | 9.371028 | 1.749844 | -1.202085 | 9.032606 | 4.804727 | 2.84955 | 0 | 0.294118 | 23 | 0 | 6 | 0 | 1 | 1 | 0 | 0 | 2 | 2 | 1 | 0 | 6 | 0 | 6 | 3 | 4 | 0 | 1 | 1 | 0 | 0 | 4.595504 | 3 | 1.80328 | 84.1905 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 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 |
1 | C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC | 11.750305 | 11.750305 | 0.060892 | -0.892824 | 0.74605 | 48.73913 | 312.453 | 284.229 | 312.20893 | 124 | 0 | 0.155176 | -0.377023 | 0.377023 | 0.155176 | 1.217391 | 2.043478 | 2.782609 | 16.28605 | 9.492321 | 2.627941 | -2.554846 | 2.65542 | -2.530215 | 5.909143 | -0.116777 | 2.88096 | 1.671196 | 597.453052 | 16.242276 | 14.183525 | 14.183525 | 11.043772 | 9.478974 | 9.478974 | 8.395266 | 8.395266 | 8.018386 | 8.018386 | 6.96031 | 6.96031 | -1.07 | 264,546.994391 | 15.457261 | 5.21417 | 1.955547 | 139.280147 | 5.106527 | 5.601051 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 6.42335 | 18.417276 | 81.114217 | 11.835812 | 0 | 9.901065 | 5.783245 | 0 | 0 | 29.086615 | 70.312183 | 0 | 11.649125 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 16.490823 | 4.794537 | 41.430399 | 64.711132 | 11.649125 | 0 | 0 | 0 | 37.3 | 5.601051 | 9.901065 | 0 | 5.41499 | 29.454869 | 44.945751 | 18.414748 | 0 | 6.07602 | 12.844172 | 6.42335 | 0 | 0 | 11.750305 | 11.110982 | 0.473791 | 5.730652 | 0 | 16.884279 | 2.216658 | 0 | 0.761905 | 23 | 1 | 2 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 6 | 0 | 2 | 1 | 2 | 0 | 1 | 3 | 0 | 3 | 0 | 0 | 3.504208 | 4 | 3.8826 | 90.4928 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CCC[C@H](Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nnc1N(C)[C@@H](C)CC#N)OC | 12.846046 | 12.846046 | 0.008845 | -0.557269 | 0.581237 | 18.516129 | 434.585 | 396.281 | 434.300539 | 174 | 0 | 0.410411 | -0.443674 | 0.443674 | 0.410411 | 1.387097 | 2.096774 | 2.677419 | 16.570446 | 10.145607 | 2.372056 | -2.298744 | 2.340498 | -2.377151 | 5.687328 | 0.021179 | 3.321652 | 2.408845 | 766.27628 | 23.181434 | 20.089825 | 20.089825 | 14.622741 | 11.177316 | 11.177316 | 9.269117 | 9.269117 | 5.63224 | 5.63224 | 3.838696 | 3.838696 | -2.34 | 5,542,230.060916 | 24.925177 | 10.802661 | 6.325053 | 185.852155 | 14.373636 | 5.601051 | 5.824404 | 5.948339 | 0 | 6.09324 | 9.467009 | 4.794537 | 5.261892 | 10.197364 | 13.344559 | 46.957414 | 26.744067 | 31.180607 | 14.268263 | 12.041579 | 5.261892 | 19.664373 | 0 | 97.056249 | 25.602136 | 5.824404 | 0 | 6.069221 | 4.89991 | 10.742876 | 0 | 0 | 64.206697 | 16.018482 | 11.331113 | 78.589039 | 0 | 0 | 0 | 0 | 96.51 | 5.601051 | 4.794537 | 0 | 24.280888 | 25.458674 | 31.507691 | 0 | 12.009707 | 39.642531 | 27.757422 | 14.735617 | 13.409549 | 0 | 16.583182 | 18.12078 | -0.557269 | 1.430057 | 2.007785 | 3.665571 | 10.948644 | 3.6417 | 0.818182 | 31 | 0 | 9 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 3 | 0 | 8 | 0 | 9 | 2 | 9 | 0 | 1 | 1 | 0 | 0 | 8.68575 | 2 | 3.90358 | 118.737 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O | 10.318565 | 10.318565 | 0.323902 | -0.670665 | 0.318262 | 11.65 | 280.452 | 248.196 | 280.24023 | 116 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.8 | 1.35 | 1.95 | 16.365132 | 10.091065 | 1.951861 | -1.975754 | 2.075464 | -1.928406 | 5.660176 | -0.136653 | 2.42555 | 3.173766 | 266.591788 | 14.891059 | 13.150144 | 13.150144 | 9.770056 | 8.288051 | 8.288051 | 5.374474 | 5.374474 | 3.341276 | 3.341276 | 2.087653 | 2.087653 | -1.05 | 22,676.463752 | 18.95 | 16.00571 | 16.95 | 124.519817 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 63.331926 | 38.52493 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 83.973597 | 0 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 83.973597 | 24.30408 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 25.683286 | 44.945751 | 0 | 0 | 31.227818 | 5.106527 | 0 | 0 | 10.318565 | 8.50268 | 0 | -0.670665 | 0 | 22.28135 | 2.234736 | 0 | 0.722222 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 14 | 0 | 0 | 0 | 0 | 0 | 15.165411 | 0 | 5.8845 | 86.9938 | 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 | 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 | 8 | 0 |
0 | C[C@H](C(=O)O)[C@H](NC(=O)C(=O)Nc1cnn(CC#N)c1)c1ccccc1 | 12.19505 | 12.19505 | 0.008209 | -1.099684 | 0.65908 | 12.461538 | 355.354 | 338.218 | 355.128054 | 134 | 0 | 0.313286 | -0.480968 | 0.480968 | 0.313286 | 1.269231 | 1.961538 | 2.576923 | 16.366761 | 9.942386 | 2.284844 | -2.2211 | 2.217625 | -2.41056 | 6.392746 | -0.143164 | 3.063955 | 2.088821 | 840.33817 | 19.104084 | 13.916858 | 13.916858 | 12.417923 | 7.710508 | 7.710508 | 5.527557 | 5.527557 | 3.664863 | 3.664863 | 2.281642 | 2.281642 | -3.67 | 676,545.838667 | 18.665557 | 8.4344 | 4.670299 | 148.786372 | 15.740105 | 6.544756 | 0 | 0 | 0 | 17.783665 | 19.065414 | 0 | 10.360573 | 0 | 30.331835 | 12.487189 | 6.196844 | 29.913198 | 19.490139 | 23.471051 | 5.261892 | 15.097273 | 5.917906 | 19.510334 | 5.316789 | 48.288974 | 0 | 6.069221 | 10.633577 | 5.687386 | 0 | 0 | 32.670677 | 20.928368 | 17.249019 | 18.52903 | 42.725522 | 0 | 0 | 0 | 137.11 | 29.743412 | 19.490139 | 0 | 12.232143 | 5.563451 | 0 | 23.999227 | 30.331835 | 6.069221 | 15.732259 | 5.261892 | 1.298406 | 0 | 35.592764 | 26.51512 | 0.827161 | -3.9677 | 9.569164 | 2.708358 | 1.456728 | 0 | 0.235294 | 26 | 3 | 9 | 0 | 0 | 0 | 2 | 1 | 1 | 2 | 2 | 0 | 6 | 3 | 9 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 6.055107 | 2 | 0.92338 | 90.5952 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | O=P(O)(O)CP(=O)(O)O | 9.849097 | 9.849097 | 1.375 | -4.550347 | 0.413185 | 13.777778 | 176.001 | 169.953 | 175.963961 | 56 | 0 | 0.337126 | -0.323977 | 0.337126 | 0.323977 | 0.888889 | 1.111111 | 1.111111 | 31.24343 | 11.902807 | 2.26277 | -2.02983 | 2.509349 | -1.875035 | 7.690122 | 0.356546 | 1.143156 | 4.074479 | 151.496882 | 7.707107 | 4.206885 | 5.995739 | 3.707107 | 1.797604 | 5.392812 | 1.47079 | 5.260897 | 0.368452 | 3.31607 | 0.239987 | 2.159882 | 0.3 | 27.435741 | 9.3 | 2.500464 | 8.3 | 50.842067 | 19.573646 | 0 | 5.902998 | 0 | 0 | 15.191525 | 9.130097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28.703743 | 15.191525 | 0 | 0 | 0 | 0 | 5.902998 | 0 | 0 | 0 | 0 | 0 | 0 | 15.191525 | 25.476645 | 9.130097 | 0 | 0 | 0 | 0 | 0 | 0 | 115.06 | 21.094523 | 9.130097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.573646 | 19.698194 | 0 | 31.888611 | 0 | 0 | -1.375 | 0 | 0 | 0 | -9.100694 | 1 | 9 | 4 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 8 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2.583812 | 0 | -0.7007 | 28.9552 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | Cc1occc1CN(C)c1nnc([C@@H](C)CCC#N)n1Cc1ccccc1 | 8.919738 | 8.919738 | 0.165439 | 0.165439 | 0.597504 | 11.925926 | 363.465 | 338.265 | 363.20591 | 140 | 0 | 0.227106 | -0.469293 | 0.469293 | 0.227106 | 1.222222 | 2 | 2.666667 | 16.332541 | 10.052364 | 2.206431 | -2.206554 | 2.250805 | -2.221043 | 5.345153 | 0.528749 | 3.268703 | 1.909146 | 906.302463 | 19.225404 | 16.091546 | 16.091546 | 13.096555 | 9.178762 | 9.178762 | 6.885867 | 6.885867 | 4.788496 | 4.788496 | 3.182753 | 3.182753 | -3.07 | 1,842,188.49924 | 18.713102 | 8.542144 | 4.372478 | 159.603695 | 9.317061 | 11.584652 | 0 | 5.948339 | 0 | 0 | 4.5671 | 0 | 5.261892 | 10.197364 | 37.255573 | 24.974377 | 31.494608 | 18.877141 | 4.417151 | 5.948339 | 5.261892 | 14.764463 | 0 | 45.696537 | 11.947582 | 65.37292 | 0 | 6.069221 | 4.89991 | 5.948339 | 0 | 0 | 21.812135 | 13.089513 | 18.25485 | 48.394841 | 47.078516 | 0 | 0 | 0 | 70.88 | 0 | 0 | 0 | 5.917906 | 19.510334 | 29.517264 | 5.563451 | 6.263163 | 38.236877 | 44.790066 | 9.679042 | 7.574275 | 0 | 2.091574 | 17.873061 | 2.325014 | 2.815175 | 14.512321 | 2.995359 | 5.46434 | 2.015547 | 0.380952 | 27 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 2 | 3 | 1 | 0 | 6 | 0 | 6 | 2 | 8 | 0 | 0 | 0 | 0 | 0 | 5.920371 | 3 | 4.2715 | 104.38 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | N[C@]1(c2ccccc2Cl)CCCCC1=O | 11.885066 | 11.885066 | 0.112824 | -0.850602 | 0.795574 | 26.666667 | 223.703 | 209.591 | 223.076392 | 80 | 0 | 0.156736 | -0.315217 | 0.315217 | 0.156736 | 1.266667 | 2 | 2.666667 | 35.495691 | 9.762465 | 2.380681 | -2.323567 | 2.350189 | -2.465817 | 6.313744 | -0.125952 | 2.230989 | 2.437032 | 390.963439 | 10.888905 | 8.501391 | 9.25732 | 7.143682 | 5.216239 | 5.594203 | 4.081482 | 4.488682 | 3.077008 | 3.406596 | 2.159746 | 2.464095 | -0.86 | 2,938.212583 | 10.650951 | 3.950731 | 1.795061 | 94.419904 | 5.733667 | 5.538925 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 36.220863 | 24.471462 | 11.443455 | 0 | 4.794537 | 17.384185 | 0 | 0 | 5.733667 | 31.222212 | 0 | 34.851553 | 0 | 0 | 5.733667 | 0 | 0 | 11.60094 | 5.783245 | 10.333462 | 0 | 31.246738 | 24.265468 | 5.022633 | 0 | 0 | 43.09 | 5.538925 | 4.794537 | 0 | 5.783245 | 17.864277 | 18.405095 | 0 | 6.066367 | 18.199101 | 0 | 17.334607 | 0 | 6.080317 | 11.885066 | 0.592824 | 6.114552 | 0.112824 | 7.360261 | 3.215267 | 0 | 0 | 0.416667 | 15 | 2 | 2 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 2 | 1 | 3 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 2.80527 | 2 | 2.6371 | 60.7924 | 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 | 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 |
1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 | 12.912525 | 12.912525 | 0.171561 | -0.261281 | 0.681092 | 16.962963 | 386.561 | 356.321 | 386.202799 | 146 | 0 | 0.226802 | -0.382234 | 0.382234 | 0.226802 | 1.185185 | 1.925926 | 2.518519 | 32.133474 | 9.848021 | 2.42317 | -2.48208 | 2.342493 | -2.600178 | 7.094361 | -0.120225 | 3.221747 | 1.735188 | 694.367561 | 19.114673 | 16.394828 | 17.211325 | 13.1818 | 9.801277 | 10.68093 | 7.24661 | 8.278855 | 5.494906 | 6.43108 | 4.034734 | 4.732934 | -1.69 | 2,009,597.126214 | 20.054815 | 9.488969 | 4.780524 | 166.297069 | 14.536682 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 11.336786 | 31.189205 | 42.841629 | 43.729422 | 12.145807 | 9.5314 | 22.931352 | 0 | 4.89991 | 0 | 38.145949 | 38.250858 | 52.721779 | 0 | 0 | 4.89991 | 5.687386 | 0 | 11.336786 | 49.696963 | 15.952222 | 0 | 31.063349 | 47.844632 | 0 | 0 | 0 | 32.78 | 0 | 4.794537 | 0 | 11.446105 | 13.027704 | 44.58412 | 4.877147 | 7.109798 | 53.492268 | 22.412707 | 4.736863 | 5.625184 | 1.828927 | 18.895081 | 2.142109 | 0.718752 | 0.171561 | 14.398028 | 3.477693 | 5.585412 | 1.740586 | 0.5 | 27 | 0 | 4 | 0 | 1 | 1 | 1 | 1 | 1 | 2 | 0 | 0 | 4 | 0 | 5 | 2 | 8 | 0 | 1 | 1 | 0 | 0 | 7.04813 | 3 | 4.2148 | 112.523 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | C[C@H](CNC(=O)CCCC#N)Sc1ccc(Br)cc1 | 11.483434 | 11.483434 | 0.026395 | 0.026395 | 0.607145 | 11.631579 | 341.274 | 324.138 | 340.024496 | 102 | 0 | 0.219568 | -0.354991 | 0.354991 | 0.219568 | 1.473684 | 2.157895 | 2.789474 | 79.918731 | 10.221471 | 2.066766 | -2.11991 | 2.238472 | -2.286038 | 9.102997 | -0.120629 | 2.393831 | 2.238665 | 441.754341 | 14.087576 | 10.856853 | 13.259346 | 9.113392 | 6.174166 | 7.846817 | 4.198133 | 6.625653 | 2.430012 | 4.072044 | 1.461094 | 2.649926 | -0.99 | 15,703.53387 | 16.065525 | 9.000091 | 7.238231 | 126.445562 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 5.261892 | 11.761885 | 22.853681 | 30.68629 | 34.004541 | 6.069221 | 4.794537 | 33.599009 | 5.261892 | 5.316789 | 0 | 36.331624 | 6.544756 | 28.738188 | 0 | 6.069221 | 5.316789 | 0 | 0 | 27.691829 | 17.701874 | 4.794537 | 11.331113 | 26.186202 | 33.633671 | 0 | 0 | 0 | 52.89 | 0 | 4.794537 | 0 | 5.90718 | 31.057159 | 4.47272 | 4.895483 | 11.761885 | 18.201955 | 40.303204 | 5.261892 | 1.065091 | 5.136949 | 12.672721 | 11.607464 | 0 | 0.026395 | 10.167171 | 1.510334 | 2.730543 | 0 | 0.428571 | 19 | 1 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 3 | 1 | 5 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 7.610062 | 1 | 3.73978 | 81.9347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
0 | CCOC(=O)c1c(NC(=O)N[C@H](C)c2nc(-c3ccccc3)cs2)c(C#N)cn1CC | 12.655258 | 12.655258 | 0.135753 | -0.595718 | 0.526665 | 11.419355 | 437.525 | 414.341 | 437.152161 | 160 | 0 | 0.356677 | -0.461258 | 0.461258 | 0.356677 | 1.290323 | 2.032258 | 2.677419 | 32.133482 | 10.163353 | 2.245984 | -2.136028 | 2.26696 | -2.316217 | 7.095963 | 0.051508 | 3.392712 | 1.764041 | 1,114.11755 | 22.380104 | 17.50765 | 18.324146 | 14.977096 | 9.866676 | 10.746329 | 6.641829 | 7.53151 | 4.55627 | 5.583714 | 3.071574 | 3.90684 | -3.64 | 11,456,055.418511 | 22.054377 | 9.91021 | 4.924453 | 184.038107 | 19.93754 | 11.076845 | 5.693928 | 0 | 0 | 12.00042 | 0 | 14.573053 | 5.261892 | 11.336786 | 30.331835 | 20.771212 | 23.685114 | 29.593489 | 14.325937 | 29.024592 | 5.261892 | 14.867867 | 0 | 33.357809 | 11.923671 | 58.173745 | 0 | 17.326601 | 10.633577 | 10.481923 | 0 | 11.336786 | 28.15838 | 11.281619 | 11.331113 | 47.872593 | 41.908742 | 0 | 11.257379 | 0 | 109.04 | 12.00042 | 14.850966 | 0 | 29.593489 | 6.544756 | 16.265003 | 17.533629 | 11.490837 | 55.628594 | 15.617556 | 4.736863 | 6.682352 | 1.446622 | 29.667091 | 17.592022 | 2.306101 | -0.595718 | 10.887396 | 1.526049 | 5.988085 | 0 | 0.272727 | 31 | 2 | 8 | 0 | 0 | 0 | 2 | 1 | 2 | 3 | 1 | 0 | 7 | 2 | 9 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 7.050436 | 3 | 4.56258 | 118.8969 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 |
0 | C=CCOCCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cnc2ccc(C(F)(F)F)cn12 | 13.230411 | 13.230411 | 0.040392 | -4.513336 | 0.480266 | 20.71875 | 450.461 | 425.261 | 450.187875 | 172 | 0 | 0.417328 | -0.377396 | 0.417328 | 0.377396 | 1.1875 | 1.90625 | 2.625 | 19.413189 | 10.109078 | 2.460267 | -2.253804 | 2.337778 | -2.414083 | 5.936871 | -0.137538 | 3.460427 | 1.44499 | 1,019.504964 | 22.880104 | 17.552906 | 17.552906 | 15.30788 | 10.643744 | 10.643744 | 8.052043 | 8.052043 | 6.124632 | 6.124632 | 4.637382 | 4.637382 | -2.88 | 20,037,716.037051 | 22.318805 | 8.931892 | 4.232241 | 182.994941 | 14.536682 | 11.341105 | 0 | 5.90718 | 5.90718 | 6.176299 | 13.989769 | 4.983979 | 13.171245 | 6.578936 | 6.07602 | 31.395199 | 32.31406 | 30.450859 | 27.497182 | 17.461537 | 0 | 19.184493 | 0 | 43.943267 | 26.303277 | 48.438757 | 0 | 0 | 0 | 13.171245 | 0 | 0 | 69.38581 | 15.707699 | 0 | 41.735203 | 37.181377 | 0 | 5.647177 | 0 | 67.15 | 11.73975 | 22.76032 | 0 | 35.239146 | 51.986563 | 12.263211 | 16.663905 | 10.97593 | 4.89991 | 11.562914 | 4.736863 | 45.875223 | 0 | 33.48266 | 0 | -0.471345 | -0.324007 | 1.99745 | 1.659918 | 5.530102 | 0 | 0.5 | 32 | 0 | 7 | 0 | 2 | 2 | 2 | 0 | 2 | 2 | 2 | 0 | 5 | 0 | 10 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 6.229661 | 4 | 3.1513 | 110.0035 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CN(CCc1cccc(Br)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N | 12.717839 | 12.717839 | 0.172963 | -4.023358 | 0.523671 | 11.28 | 424.276 | 410.164 | 422.988839 | 130 | 0 | 0.287974 | -0.258269 | 0.287974 | 0.258269 | 1.28 | 1.96 | 2.56 | 79.918731 | 10.149324 | 2.284518 | -2.175987 | 2.266778 | -2.293675 | 9.103004 | -0.384866 | 2.582371 | 2.305593 | 954.092456 | 18.61252 | 13.216512 | 15.619005 | 11.768093 | 7.153755 | 9.386816 | 5.225683 | 8.154665 | 3.605359 | 5.997839 | 2.266114 | 4.038894 | -2.28 | 281,855.449295 | 19.050159 | 7.735349 | 4.223476 | 153.381978 | 0 | 16.528156 | 0 | 10.023291 | 5.687386 | 0 | 10.114318 | 12.723013 | 5.261892 | 0 | 34.129045 | 30.183374 | 24.131515 | 4.923311 | 13.341108 | 31.640621 | 5.261892 | 4.305216 | 0 | 11.316305 | 13.592428 | 68.17851 | 0 | 6.069221 | 0 | 5.687386 | 0 | 15.929944 | 31.238752 | 16.444113 | 21.445431 | 11.126903 | 51.832772 | 0 | 0 | 0 | 104.31 | 26.19744 | 23.794007 | 0 | 11.44024 | 6.420822 | 20.407754 | 19.180406 | 6.069221 | 24.265468 | 15.929944 | 0 | 27.416533 | 3.354015 | 9.888832 | 20.202973 | -0.040051 | 0 | 12.681577 | 0.46427 | 0.172963 | -2.641111 | 0.1875 | 25 | 0 | 7 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 5 | 0 | 9 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 5.894385 | 2 | 3.09218 | 95.4732 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 | 12.502325 | 12.502325 | 0.046128 | -1.173777 | 0.545075 | 23.037037 | 389.433 | 370.281 | 389.104542 | 142 | 0 | 0.352465 | -0.507967 | 0.507967 | 0.352465 | 1.37037 | 2.037037 | 2.62963 | 32.166637 | 10.007003 | 2.536893 | -2.489822 | 2.403205 | -2.705643 | 7.998453 | -0.150406 | 2.650887 | 1.737985 | 849.057998 | 19.714814 | 14.455243 | 15.27174 | 12.845443 | 8.235022 | 9.283777 | 6.144268 | 7.24926 | 4.400645 | 5.702822 | 3.048312 | 4.366851 | -2.78 | 907,674.224365 | 18.994733 | 7.453069 | 3.428942 | 159.265571 | 21.263511 | 28.904106 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 24.284774 | 30.193027 | 5.752854 | 0 | 24.596666 | 29.54555 | 0 | 10.216698 | 5.733667 | 24.381292 | 5.752854 | 53.251104 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 11.761885 | 50.065197 | 14.383612 | 0 | 18.52903 | 47.687652 | 0 | 0 | 0 | 132.96 | 35.241219 | 24.596666 | 0 | 11.446551 | 16.88941 | 0 | 40.927263 | 19.075777 | 0 | 5.316789 | 5.733667 | 0 | 1.389545 | 37.7312 | 20.925929 | 6.934896 | -1.707546 | 4.058473 | 3.39479 | 1.772712 | 0 | 0.277778 | 27 | 5 | 8 | 0 | 2 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 6 | 4 | 9 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 5.243298 | 3 | 0.7067 | 99.5337 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CNc1ccc(/C=C\c2ccc(OCCOCCOCCF)nc2)cc1 | 11.802722 | 11.802722 | 0.116897 | -0.469662 | 0.585402 | 11 | 360.429 | 335.229 | 360.184921 | 140 | 0 | 0.212772 | -0.475208 | 0.475208 | 0.212772 | 0.884615 | 1.538462 | 2.192308 | 19.141271 | 10.139389 | 1.964988 | -2.064886 | 2.131821 | -2.114065 | 5.696796 | 0.032022 | 2.694862 | 1.67664 | 645.110799 | 18.451537 | 14.988716 | 14.988716 | 12.813193 | 8.577976 | 8.577976 | 5.397301 | 5.397301 | 3.497928 | 3.497928 | 2.110743 | 2.110743 | -2.44 | 864,770.429859 | 19.879102 | 12.001285 | 7.630404 | 153.359055 | 19.527377 | 13.281473 | 0 | 5.879988 | 0 | 0 | 0 | 9.374394 | 0 | 0 | 24.284774 | 29.326004 | 24.998269 | 26.427528 | 18.601004 | 17.839426 | 0 | 4.983979 | 0 | 0 | 52.073461 | 53.721949 | 0 | 5.879988 | 10.053652 | 10.077801 | 5.879988 | 0 | 51.740651 | 9.473726 | 0 | 11.126903 | 42.595046 | 0 | 12.15204 | 0 | 52.61 | 6.674591 | 4.390415 | 0 | 6.606882 | 32.307516 | 16.814289 | 0 | 6.196844 | 43.46518 | 22.433501 | 14.210589 | 27.59012 | 0 | 4.271278 | 3.093333 | 3.203572 | 0.553521 | 11.945003 | 5.806513 | 1.304721 | 1.898605 | 0.35 | 26 | 1 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 5 | 1 | 6 | 1 | 12 | 0 | 0 | 0 | 0 | 0 | 9.175952 | 2 | 3.6752 | 102.2617 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=C[C@@H](CC)CC(=O)N1CCC[C@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 | 12.559671 | 12.559671 | 0.051113 | -0.14493 | 0.62901 | 18.321429 | 385.472 | 358.256 | 385.222623 | 150 | 0 | 0.252554 | -0.357699 | 0.357699 | 0.252554 | 1.428571 | 2.285714 | 3 | 16.15399 | 10.0184 | 2.232078 | -2.222726 | 2.174608 | -2.365954 | 5.948662 | -0.131389 | 3.347456 | 1.522376 | 799.073934 | 19.932511 | 16.148957 | 16.148957 | 13.600887 | 9.737348 | 9.737348 | 7.12767 | 7.12767 | 5.241989 | 5.241989 | 3.436986 | 3.436986 | -2.97 | 2,952,382.616538 | 19.782278 | 9.294675 | 4.845044 | 163.517618 | 15.200677 | 0 | 0 | 11.731584 | 5.90718 | 0 | 9.589074 | 0 | 5.213385 | 16.776299 | 12.999757 | 42.880945 | 31.749019 | 11.257379 | 9.589074 | 11.814359 | 0 | 35.824811 | 5.917906 | 45.069686 | 13.089513 | 30.481618 | 0 | 11.518332 | 5.316789 | 0 | 0 | 0 | 61.453735 | 4.794537 | 5.917906 | 49.385834 | 24.918166 | 0 | 11.518332 | 0 | 119.66 | 0 | 9.589074 | 0 | 23.774106 | 30.047362 | 32.228043 | 0 | 12.263211 | 10.97593 | 44.427574 | 0 | 0 | 0 | 29.974182 | 16.756036 | 1.150912 | 0.669829 | 1.752393 | 7.415978 | 7.28067 | 0 | 0.526316 | 28 | 3 | 9 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 2 | 0 | 5 | 3 | 9 | 3 | 7 | 0 | 1 | 1 | 0 | 0 | 6.56678 | 3 | 1.908 | 104.2446 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
1 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN | 14.874521 | 14.874521 | 0.033885 | -1.336542 | 0.730424 | 20.892857 | 389.387 | 369.227 | 389.149932 | 148 | 0 | 0.340725 | -0.477497 | 0.477497 | 0.340725 | 1.5 | 2.25 | 2.857143 | 19.142231 | 10.092419 | 2.327853 | -2.190189 | 2.370352 | -2.256089 | 5.947775 | 0.069454 | 3.423591 | 1.858153 | 1,046.428201 | 19.999271 | 15.261063 | 15.261063 | 13.439091 | 8.978042 | 8.978042 | 7.05881 | 7.05881 | 5.167537 | 5.167537 | 3.595955 | 3.595955 | -3.01 | 3,517,664.443443 | 18.357814 | 6.860777 | 2.98863 | 158.745538 | 25.144793 | 18.320426 | 11.635084 | 5.42879 | 0 | 5.969305 | 4.794537 | 14.168931 | 0 | 0 | 5.155713 | 18.90801 | 31.246103 | 17.642666 | 19.129068 | 28.532255 | 0 | 9.551078 | 16.807286 | 18.883484 | 31.643976 | 33.867211 | 0 | 0 | 16.062368 | 10.208278 | 0 | 0 | 53.082663 | 4.837589 | 11.735127 | 29.241473 | 22.213461 | 0 | 11.033401 | 0 | 123.04 | 17.215317 | 19.086017 | 0 | 34.374463 | 25.345954 | 18.90801 | 13.306641 | 9.467009 | 0 | 10.139691 | 10.571256 | 16.544925 | 0 | 34.910271 | 13.246597 | 5.652349 | -2.02644 | 1.140566 | 3.021709 | 1.073057 | 1.436966 | 0.444444 | 28 | 3 | 9 | 1 | 1 | 2 | 0 | 0 | 2 | 2 | 1 | 0 | 8 | 2 | 10 | 3 | 5 | 1 | 1 | 2 | 0 | 0 | 4.498174 | 4 | 0.966 | 100.3927 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 1 | 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 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC1(C)CO[C@@H](CC(=O)O)CN1 | 10.321097 | 10.321097 | 0.018846 | -0.804161 | 0.627192 | 28.333333 | 173.212 | 158.092 | 173.105193 | 70 | 0 | 0.305533 | -0.481159 | 0.481159 | 0.305533 | 1.75 | 2.416667 | 2.833333 | 16.493736 | 10.039172 | 2.271329 | -2.348634 | 2.120531 | -2.531164 | 5.669094 | -0.141327 | 1.928825 | 2.311711 | 169.141786 | 9.190234 | 7.462381 | 7.462381 | 5.4948 | 4.079265 | 4.079265 | 3.79566 | 3.79566 | 1.890457 | 1.890457 | 1.152128 | 1.152128 | -0.61 | 370.33437 | 9.477796 | 3.41027 | 2.790694 | 71.907178 | 15.160179 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 13.847474 | 12.083682 | 19.13167 | 14.637928 | 5.969305 | 0 | 5.316789 | 0 | 31.911188 | 13.151638 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 35.870363 | 9.5314 | 0 | 20.268296 | 0 | 0 | 0 | 0 | 58.56 | 5.969305 | 4.794537 | 0 | 18.063713 | 13.151638 | 0 | 0 | 0 | 13.847474 | 5.316789 | 9.84339 | 5.360694 | 0 | 10.321097 | 11.713513 | -0.018846 | -0.804161 | 0 | -0.084421 | 5.262124 | 0 | 0.875 | 12 | 2 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 2 | 4 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 2.693487 | 1 | 0.2281 | 44.0745 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 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 |
1 | NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | 12.257617 | 12.257617 | 0.007593 | -0.588333 | 0.782958 | 13.473684 | 252.273 | 240.177 | 252.089878 | 94 | 0 | 0.323414 | -0.350884 | 0.350884 | 0.323414 | 1 | 1.631579 | 2.368421 | 16.16312 | 10.034029 | 2.269345 | -2.215978 | 2.348975 | -2.316942 | 6.11223 | 0.099426 | 2.527059 | 2.316402 | 679.350721 | 13.405413 | 10.166969 | 10.166969 | 9.181541 | 5.979551 | 5.979551 | 4.419462 | 4.419462 | 3.249274 | 3.249274 | 2.418278 | 2.418278 | -2.62 | 29,788.971142 | 11.469264 | 4.242357 | 1.775486 | 110.000261 | 5.733667 | 0 | 5.783245 | 0 | 0 | 6.031115 | 9.694447 | 4.794537 | 0 | 0 | 30.331835 | 23.762553 | 11.984273 | 11.374773 | 9.589074 | 23.189132 | 0 | 0 | 5.733667 | 6.420822 | 4.89991 | 59.65784 | 0 | 0 | 10.633577 | 16.16931 | 0 | 0 | 11.814359 | 6.420822 | 0 | 15.92144 | 48.530937 | 0 | 0 | 0 | 63.4 | 6.031115 | 9.589074 | 0 | 12.204067 | 16.938224 | 5.563451 | 4.89991 | 30.331835 | 18.199101 | 0 | 5.733667 | 0 | 0 | 25.432115 | 0 | 8.04138 | -0.007593 | 13.759328 | 0.274769 | 0 | 0 | 0.066667 | 19 | 2 | 4 | 0 | 1 | 1 | 2 | 2 | 0 | 2 | 0 | 0 | 2 | 1 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2.56088 | 3 | 2.6422 | 72.6409 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | C#CCN1C[C@H](O)[C@@H](N(C)C(=O)c2cc(Cl)ccc2Cl)C1 | 12.527712 | 12.527712 | 0.269345 | -0.634019 | 0.86042 | 22.047619 | 327.211 | 311.083 | 326.058883 | 112 | 0 | 0.255047 | -0.389586 | 0.389586 | 0.255047 | 1.52381 | 2.238095 | 2.904762 | 35.496788 | 10.115404 | 2.358101 | -2.267799 | 2.23868 | -2.440029 | 6.353194 | 0.058112 | 2.80944 | 2.161217 | 585.526616 | 15.56855 | 11.59124 | 13.103098 | 9.934759 | 6.498082 | 7.254011 | 5.073128 | 5.916764 | 3.62619 | 4.190875 | 2.487748 | 2.858234 | -1.25 | 53,345.637549 | 16.126252 | 6.674582 | 3.503382 | 133.791232 | 10.006437 | 0 | 0 | 0 | 5.90718 | 0 | 9.694447 | 0 | 0 | 6.42335 | 29.122314 | 18.199101 | 25.159818 | 29.276648 | 9.901065 | 29.10906 | 0 | 9.799819 | 0 | 12.145807 | 26.681941 | 33.807819 | 0 | 12.343784 | 0 | 0 | 0 | 23.20188 | 59.641275 | 0 | 12.343784 | 10.357989 | 18.199101 | 10.045267 | 0 | 0 | 43.78 | 6.103966 | 9.901065 | 0 | 11.949021 | 35.242987 | 0 | 10.966277 | 19.180406 | 4.89991 | 5.920434 | 29.62523 | 0 | 11.960227 | 15.955706 | 10.89187 | 0.328025 | 2.27063 | 4.421153 | 4.64273 | 1.439551 | 1.645663 | 0.4 | 21 | 1 | 4 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 3 | 1 | 6 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 5.125523 | 2 | 1.7437 | 83.6233 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | 14.302445 | 14.302445 | 0.29296 | -0.29296 | 0.654885 | 13.086957 | 325.774 | 312.67 | 325.078203 | 114 | 0 | 0.132101 | -0.298371 | 0.298371 | 0.132101 | 1.130435 | 1.956522 | 2.782609 | 35.495692 | 9.997254 | 2.217744 | -2.13551 | 2.288803 | -2.093868 | 6.311333 | 0.624975 | 2.821627 | 2.027496 | 943.189799 | 15.974327 | 12.423479 | 13.179408 | 11.147867 | 7.278038 | 7.656002 | 5.438312 | 5.874748 | 3.993996 | 4.229093 | 2.953456 | 3.125559 | -2.46 | 280,153.657074 | 14.152613 | 5.31752 | 2.263054 | 137.637491 | 0 | 11.641625 | 0 | 0 | 0 | 0 | 9.559504 | 9.374394 | 0 | 0 | 23.733674 | 37.255573 | 16.149536 | 29.834599 | 4.390415 | 17.312625 | 0 | 9.551078 | 4.992405 | 13.468494 | 0 | 82.146503 | 0 | 5.687386 | 0 | 4.390415 | 0 | 11.60094 | 15.262763 | 6.544756 | 12.740958 | 22.645235 | 53.653818 | 5.022633 | 5.687386 | 0 | 30.18 | 0 | 4.390415 | 0 | 5.817221 | 22.842526 | 22.76917 | 6.066367 | 12.132734 | 41.953149 | 9.976383 | 11.60094 | 16.347094 | 6.18968 | 9.011775 | 0.591674 | 3.786895 | 0.576074 | 12.252464 | 1.807055 | 2.381734 | 0 | 0.111111 | 23 | 0 | 3 | 0 | 1 | 1 | 0 | 2 | 1 | 3 | 0 | 0 | 3 | 0 | 5 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 3.272035 | 4 | 4.32422 | 89.054 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | O=C1C(O)=C/C(=N/c2ccc3c4c(cccc24)CC3)c2ccccc21 | 12.151186 | 12.151186 | 0.260758 | -0.35189 | 0.704953 | 17.04 | 325.367 | 310.247 | 325.110279 | 120 | 0 | 0.227548 | -0.504052 | 0.504052 | 0.227548 | 0.84 | 1.6 | 2.44 | 16.272607 | 9.926789 | 2.236437 | -2.144813 | 2.365866 | -2.165469 | 6.256259 | 0.097631 | 3.064455 | 1.762766 | 1,111.82543 | 16.965891 | 13.490392 | 13.490392 | 12.220347 | 8.391452 | 8.391452 | 6.484839 | 6.484839 | 5.048507 | 5.048507 | 3.866449 | 3.866449 | -3.2 | 1,222,889.3293 | 14.169148 | 5.14787 | 2.05578 | 144.509628 | 5.106527 | 0 | 5.759165 | 5.783245 | 0 | 0 | 4.794537 | 4.992405 | 0 | 0 | 48.530937 | 35.421138 | 22.589147 | 11.399071 | 9.901065 | 27.954765 | 0 | 0 | 4.992405 | 12.841643 | 0 | 88.686295 | 0 | 0 | 0 | 5.687386 | 0 | 0 | 16.601457 | 12.841643 | 0 | 27.048343 | 71.424893 | 0 | 10.772448 | 0 | 49.66 | 0 | 9.901065 | 0 | 11.54241 | 11.275136 | 29.478705 | 22.589147 | 12.132734 | 18.199101 | 24.265468 | 4.992405 | 0 | 0 | 16.961649 | 12.445689 | 5.469592 | -0.612648 | 17.787949 | 3.614437 | 0 | 0 | 0.090909 | 25 | 1 | 3 | 2 | 0 | 2 | 0 | 3 | 0 | 3 | 0 | 0 | 3 | 1 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2.917637 | 5 | 4.6974 | 99.0373 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C1NC(=O)[C@](C2=C[C@@H](O)[C@H](O)C=C2)(c2ccccc2)N1 | 12.381267 | 12.381267 | 0.411898 | -1.392894 | 0.572368 | 31.619048 | 286.287 | 272.175 | 286.095357 | 108 | 0 | 0.322409 | -0.385974 | 0.385974 | 0.322409 | 1.047619 | 1.761905 | 2.333333 | 16.326565 | 9.793008 | 2.500651 | -2.306761 | 2.349653 | -2.462275 | 6.09462 | -0.122503 | 2.783816 | 2.152769 | 652.897281 | 15.035169 | 10.984426 | 10.984426 | 10.036548 | 6.496013 | 6.496013 | 4.986584 | 4.986584 | 3.681691 | 3.681691 | 2.620733 | 2.620733 | -2.44 | 77,523.710546 | 13.538819 | 4.834718 | 2.048218 | 120.33625 | 15.529843 | 12.207933 | 5.538925 | 0 | 5.90718 | 6.031115 | 10.111326 | 4.794537 | 0 | 0 | 42.483876 | 17.212576 | 0 | 0 | 19.802129 | 11.938294 | 0 | 10.633577 | 0 | 17.746858 | 0 | 59.696452 | 0 | 0 | 10.633577 | 4.794537 | 0 | 0 | 34.359282 | 10.333462 | 0 | 5.563451 | 54.133 | 0 | 0 | 0 | 98.66 | 29.685152 | 19.802129 | 0 | 0 | 11.136556 | 0 | 18.22806 | 30.331835 | 0 | 10.633577 | 0 | 0 | 0 | 24.005936 | 24.189669 | -0.404292 | -0.515565 | 8.15615 | 2.151435 | 0 | 0 | 0.2 | 21 | 4 | 6 | 1 | 1 | 2 | 3 | 1 | 0 | 1 | 3 | 0 | 4 | 4 | 6 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 3.11697 | 3 | -0.0607 | 74.031 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 |
1 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@]3(C)O[C@@H]3[C@H]21 | 10.787526 | 10.787526 | 0.011998 | -0.2089 | 0.627365 | 35.416667 | 330.468 | 300.228 | 330.219495 | 132 | 0 | 0.127192 | -0.507508 | 0.507508 | 0.127192 | 1.208333 | 2 | 2.75 | 16.615417 | 9.638998 | 2.650217 | -2.468492 | 2.630109 | -2.48538 | 5.532211 | -0.005954 | 3.180894 | 1.710528 | 650.729097 | 17.11252 | 15.393102 | 15.393102 | 11.35512 | 9.581536 | 9.581536 | 8.711444 | 8.711444 | 6.500539 | 6.500539 | 5.044982 | 5.044982 | -1.22 | 402,297.183947 | 16.259367 | 5.387808 | 2.435247 | 144.909366 | 14.580253 | 17.100074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.76538 | 64.150684 | 17.399264 | 11.705017 | 14.580253 | 0 | 0 | 0 | 5.917906 | 89.443853 | 0 | 23.259637 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 22.412595 | 11.157685 | 5.917906 | 76.843866 | 12.132734 | 0 | 0 | 0 | 41.99 | 0 | 5.106527 | 0 | 23.223974 | 11.667418 | 36.99625 | 18.405095 | 0 | 6.066367 | 33.761316 | 9.473726 | 12.483768 | 0 | 0 | 10.787526 | 1.980161 | 1.950329 | 4.123579 | 7.024929 | 8.816375 | 0 | 0.714286 | 24 | 1 | 3 | 1 | 2 | 3 | 0 | 1 | 0 | 1 | 4 | 0 | 3 | 1 | 3 | 2 | 4 | 1 | 1 | 2 | 0 | 0 | 3.650098 | 4 | 4.947 | 94.7858 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
1 | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | 13.085561 | 13.085561 | 0.092892 | -3.94598 | 0.207152 | 12.647059 | 501.477 | 469.221 | 501.19885 | 190 | 0 | 0.361392 | -0.437558 | 0.437558 | 0.361392 | 0.970588 | 1.529412 | 2.058824 | 31.191396 | 9.975016 | 2.300379 | -2.215853 | 2.478636 | -2.247665 | 7.5314 | -0.161831 | 3.140115 | 1.937477 | 1,007.738839 | 25.570703 | 20.269639 | 21.164066 | 15.727799 | 10.444623 | 12.172524 | 9.374831 | 11.371238 | 4.25905 | 5.755456 | 2.266808 | 3.269734 | -2.6 | 14,845,614.991415 | 27.643103 | 11.217021 | 8.012835 | 197.358877 | 24.511356 | 18.191991 | 11.46504 | 13.585885 | 0 | 19.534373 | 23.201617 | 14.951936 | 0 | 0 | 0 | 41.542423 | 6.544756 | 23.764183 | 37.412206 | 36.516114 | 0 | 19.519035 | 10.829981 | 48.08718 | 32.274404 | 12.65464 | 0 | 0 | 5.733667 | 5.817863 | 0 | 7.595762 | 57.998383 | 43.956962 | 10.829981 | 41.542423 | 12.65464 | 0 | 11.163878 | 0 | 166.98 | 50.298209 | 14.154123 | 0 | 12.424745 | 17.708634 | 0 | 12.65464 | 46.109523 | 0 | 14.951936 | 28.991751 | 40.654153 | 0 | 36.021818 | 0 | 5.212489 | -0.842285 | 0 | 2.379749 | 9.158944 | -3.94598 | 0.65 | 34 | 2 | 13 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 13 | 1 | 14 | 2 | 11 | 0 | 0 | 0 | 0 | 0 | 9.119802 | 2 | 2.7025 | 121.1589 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 2 | 3 | 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 |
1 | CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C | 10.105269 | 10.105269 | 0.005276 | -0.330739 | 0.20323 | 26.571429 | 568.886 | 512.438 | 568.428031 | 228 | 0 | 0.07286 | -0.392764 | 0.392764 | 0.07286 | 0.714286 | 1.214286 | 1.738095 | 16.267807 | 9.67492 | 2.341303 | -2.383473 | 2.421303 | -2.320635 | 5.37915 | 0.116158 | 2.839231 | 1.895098 | 1,274.371446 | 31.501425 | 27.908052 | 27.908052 | 19.601899 | 15.432571 | 15.432571 | 13.726686 | 13.726686 | 8.32993 | 8.32993 | 6.143769 | 6.143769 | -2.94 | 462,381,263.594704 | 35.257208 | 16.055213 | 11.743106 | 256.963165 | 10.213055 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152.273878 | 77.207974 | 5.917906 | 12.207933 | 10.213055 | 0 | 0 | 0 | 16.747887 | 100.70777 | 0 | 130.152033 | 0 | 0 | 0 | 0 | 0 | 0 | 22.420988 | 0 | 16.747887 | 88.499837 | 130.152033 | 0 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 23.037914 | 5.917906 | 19.262465 | 39.011732 | 0 | 6.07602 | 154.301653 | 0 | 0 | 0 | 0 | 20.168477 | 8.731793 | 0.348065 | 0 | 33.797291 | 21.621041 | 0 | 0.45 | 42 | 2 | 2 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 2 | 2 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 13.477667 | 2 | 10.4033 | 184.1016 | 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 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[N+]1([O-])CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 | 12.502119 | 12.502119 | 0.132963 | -0.16898 | 0.54995 | 27.333333 | 281.359 | 262.207 | 281.152812 | 108 | 0 | 0.132472 | -0.632871 | 0.632871 | 0.132472 | 1.190476 | 2 | 2.904762 | 16.542605 | 9.959052 | 2.365498 | -2.493716 | 2.383356 | -2.55048 | 5.554699 | -0.864358 | 2.603835 | 1.897429 | 683.240368 | 14.449383 | 12.197118 | 12.197118 | 10.13976 | 7.478805 | 7.478805 | 6.273931 | 6.273931 | 4.683836 | 4.683836 | 3.60284 | 3.60284 | -1.91 | 98,050.025409 | 12.802407 | 4.546411 | 2.111997 | 124.364047 | 14.753502 | 18.40446 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 30.331835 | 22.756722 | 12.617665 | 20.137185 | 4.646339 | 5.817863 | 0 | 4.983979 | 0 | 12.462662 | 31.581851 | 64.492653 | 0 | 0 | 4.89991 | 5.817863 | 0 | 0 | 36.312259 | 6.420822 | 5.207253 | 22.732195 | 42.595046 | 0 | 0 | 0 | 39.19 | 0 | 5.207253 | 0 | 10.68818 | 13.089513 | 18.783441 | 16.690354 | 7.047672 | 12.263211 | 40.215724 | 0 | -0.16898 | 0 | 6.943759 | 12.502119 | 3.866669 | 1.054074 | 12.792881 | 2.750649 | 1.976908 | 1.781923 | 0.352941 | 21 | 0 | 4 | 0 | 2 | 2 | 0 | 1 | 1 | 2 | 2 | 0 | 3 | 0 | 4 | 3 | 0 | 0 | 1 | 1 | 0 | 1 | 2.771667 | 4 | 2.4915 | 82.8574 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=CCCC[C@H](C)NC(=O)C(=O)N[C@H]1CCc2cc(OC)ccc2C1 | 12.129813 | 12.129813 | 0.004429 | -0.549416 | 0.453694 | 17.12 | 344.455 | 316.231 | 344.209993 | 136 | 0 | 0.309048 | -0.496758 | 0.496758 | 0.309048 | 1.36 | 2.16 | 2.88 | 16.465325 | 9.878558 | 2.235942 | -2.255595 | 2.250581 | -2.47947 | 6.347537 | -0.139633 | 2.608972 | 1.819256 | 627.367323 | 18.23384 | 15.138594 | 15.138594 | 12.028407 | 8.911703 | 8.911703 | 6.641913 | 6.641913 | 4.60621 | 4.60621 | 3.162403 | 3.162403 | -2.3 | 365,316.151189 | 19.030431 | 9.252986 | 5.623028 | 149.381472 | 15.37044 | 5.749512 | 0 | 0 | 0 | 11.814359 | 9.589074 | 0 | 0 | 6.578936 | 12.142387 | 68.708304 | 12.083682 | 7.109798 | 14.325937 | 11.814359 | 0 | 10.633577 | 0 | 57.532349 | 7.109798 | 41.98096 | 0 | 5.749512 | 15.37044 | 0 | 5.749512 | 0 | 31.007839 | 22.430718 | 0 | 43.733927 | 30.854057 | 0 | 0 | 0 | 67.43 | 11.814359 | 9.589074 | 0 | 12.083682 | 0 | 44.274442 | 11.126903 | 7.109798 | 31.198859 | 17.212513 | 4.736863 | 5.247032 | 0 | 24.158893 | 5.622905 | 2.458975 | -0.240538 | 5.993406 | 7.007845 | 5.594156 | 1.657327 | 0.5 | 25 | 2 | 5 | 1 | 0 | 1 | 2 | 1 | 0 | 1 | 2 | 0 | 3 | 2 | 5 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 7.043533 | 2 | 2.5297 | 98.6024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
0 | C=CCSCCNC(=O)[C@@H](CCCC)NC(N)=O | 11.806469 | 11.806469 | 0.165321 | -0.659921 | 0.413539 | 11.611111 | 273.402 | 250.218 | 273.151098 | 104 | 0 | 0.312326 | -0.353487 | 0.353487 | 0.312326 | 1.5 | 2.222222 | 2.777778 | 32.166491 | 10.103796 | 2.177446 | -2.163265 | 2.014426 | -2.484757 | 7.989521 | -0.122484 | 2.331148 | 3.952266 | 272.048138 | 13.803119 | 10.906543 | 11.72304 | 8.612591 | 6.137029 | 7.29173 | 3.85802 | 5.00785 | 2.260665 | 3.224869 | 1.385046 | 1.964779 | -1.17 | 7,005.099464 | 16.83 | 10.95117 | 8.922423 | 112.949781 | 16.367245 | 6.041841 | 0 | 5.90718 | 0 | 6.031115 | 4.794537 | 4.794537 | 11.761885 | 6.578936 | 25.841401 | 6.420822 | 18.050464 | 0 | 9.589074 | 23.700179 | 0 | 10.633577 | 5.733667 | 32.228043 | 18.050464 | 12.654956 | 0 | 0 | 16.367245 | 4.794537 | 0 | 11.761885 | 36.030599 | 4.794537 | 0 | 26.186202 | 12.654956 | 0 | 0 | 0 | 84.22 | 12.072955 | 9.589074 | 0 | 5.90718 | 12.965578 | 24.34735 | 0 | 11.761885 | 12.999757 | 17.212513 | 5.733667 | 0 | 1.693896 | 22.614852 | 5.261931 | 5.05202 | 1.532594 | -1.181352 | 4.290921 | 6.235138 | 0 | 0.666667 | 18 | 4 | 5 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 3 | 3 | 6 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 10.239344 | 0 | 1.2489 | 76.5638 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 |
1 | Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2 | 12.472527 | 12.472527 | 0.167335 | 0.167335 | 0.91569 | 20.9 | 272.392 | 248.2 | 272.188863 | 108 | 0 | 0.225753 | -0.325542 | 0.325542 | 0.225753 | 1.2 | 1.8 | 2.4 | 16.149235 | 9.895935 | 2.44818 | -2.311292 | 2.410445 | -2.409214 | 5.926886 | -0.117892 | 2.926816 | 1.712576 | 493.471331 | 14.164926 | 12.53726 | 12.53726 | 9.605791 | 7.718417 | 7.718417 | 6.410258 | 6.410258 | 5.046308 | 5.046308 | 4.008008 | 4.008008 | -1.35 | 52,076.828588 | 13.624737 | 5.208495 | 2.350785 | 120.905322 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 18.199101 | 63.747177 | 17.647133 | 0 | 4.794537 | 11.594566 | 0 | 4.89991 | 0 | 51.490508 | 18.406301 | 29.326004 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 29.435528 | 4.794537 | 13.847474 | 43.231011 | 18.199101 | 0 | 0 | 0 | 32.34 | 0 | 4.794537 | 0 | 11.446105 | 6.420822 | 16.814289 | 38.772799 | 0 | 6.066367 | 36.196907 | 0 | 0 | 0 | 15.011503 | 3.147199 | 3.452097 | 0.177037 | 6.144213 | 5.522289 | 6.462328 | 0 | 0.588235 | 20 | 1 | 3 | 0 | 2 | 2 | 1 | 1 | 0 | 1 | 0 | 0 | 2 | 1 | 3 | 2 | 3 | 0 | 2 | 2 | 0 | 0 | 3.548219 | 3 | 3.26044 | 81.9347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 | 6.49125 | 6.49125 | 0.225116 | 0.225116 | 0.607647 | 64.384615 | 179.307 | 158.139 | 179.1674 | 74 | 0 | 0.016695 | -0.325011 | 0.325011 | 0.016695 | 0.923077 | 1.461538 | 1.846154 | 14.821637 | 9.428289 | 2.580414 | -2.63925 | 2.64931 | -2.619008 | 5.124047 | -0.104475 | 1.712137 | 2.031497 | 207.056104 | 9.319991 | 8.897341 | 8.897341 | 5.906725 | 5.695401 | 5.695401 | 6.992421 | 6.992421 | 4.669381 | 4.669381 | 5.536017 | 5.536017 | -0.04 | 684.854858 | 8.283315 | 1.976571 | 1.092133 | 81.076012 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.847474 | 55.272817 | 5.538925 | 0 | 0 | 0 | 0 | 0 | 22.481554 | 57.911329 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.538925 | 0 | 16.747887 | 52.372404 | 0 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 5.538925 | 10.829981 | 5.917906 | 38.52493 | 0 | 0 | 13.847474 | 5.733667 | 0 | 0 | 0 | 0 | 7.916597 | 0.954861 | 0 | 8.272708 | 4.939167 | 0 | 1 | 13 | 2 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 4 | 1 | 1 | 1 | 0 | 0 | 4 | 0 | 4 | 0 | 0 | 1.259428 | 4 | 2.6941 | 54.3244 | 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 |
1 | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 12.241131 | 12.241131 | 0.099002 | -3.876635 | 0.847127 | 26.052632 | 324.449 | 308.321 | 324.02722 | 108 | 0 | 0.247083 | -0.310095 | 0.310095 | 0.247083 | 1.526316 | 2.157895 | 2.684211 | 32.25926 | 10.051264 | 2.3855 | -2.270513 | 2.418555 | -2.328391 | 7.952212 | 0.477348 | 2.715069 | 2.644543 | 690.357013 | 14.422285 | 10.581353 | 13.030842 | 8.674887 | 5.813775 | 9.722911 | 4.554836 | 9.956721 | 3.164465 | 8.481549 | 2.179037 | 6.598519 | -0.48 | 14,628.79027 | 14.919338 | 4.812622 | 2.570269 | 116.531515 | 5.316789 | 8.418358 | 9.837253 | 10.023291 | 0 | 0 | 0 | 21.974568 | 0 | 11.336786 | 6.923737 | 25.955682 | 11.605292 | 5.249938 | 16.835594 | 31.19733 | 0 | 5.316789 | 5.138974 | 39.978433 | 6.544756 | 11.629819 | 0 | 0 | 10.455762 | 0 | 0 | 11.336786 | 28.630288 | 19.860544 | 0 | 31.873588 | 14.484725 | 0 | 0 | 0 | 106.33 | 25.110482 | 16.835594 | 0 | 14.460199 | 18.52903 | 11.336786 | 6.066367 | 6.923737 | 6.923737 | 5.316789 | 5.138974 | 47.270896 | 0.741645 | 0 | 7.727591 | 0.522199 | 0 | 1.233148 | 0.43449 | 4.232919 | -7.329554 | 0.6 | 19 | 3 | 6 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 2 | 0 | 6 | 2 | 9 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 3.779007 | 2 | 0.612 | 73.3747 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | C[C@H](CCC1CCCC1)N[C@@H]1CCCN(O)C1=O | 11.734691 | 11.734691 | 0.158364 | -0.1784 | 0.740282 | 27.777778 | 254.374 | 228.166 | 254.199428 | 104 | 0 | 0.262534 | -0.303274 | 0.303274 | 0.262534 | 1.333333 | 2.055556 | 2.777778 | 16.510795 | 9.976733 | 2.282907 | -2.299892 | 2.285557 | -2.512428 | 5.809856 | -0.172638 | 2.855017 | 1.688733 | 276.967557 | 12.957819 | 11.398687 | 11.398687 | 8.664704 | 7.428576 | 7.428576 | 5.951741 | 5.951741 | 4.383584 | 4.383584 | 3.224872 | 3.224872 | -0.61 | 17,332.808624 | 13.813191 | 6.525782 | 3.689445 | 109.691326 | 5.316789 | 0 | 0 | 0 | 5.90718 | 0 | 10.00179 | 5.063218 | 0 | 0 | 25.683286 | 38.52493 | 12.586597 | 6.041841 | 10.00179 | 5.90718 | 0 | 10.380006 | 5.917906 | 70.373992 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 34.806089 | 4.794537 | 5.917906 | 58.29031 | 0 | 0 | 0 | 0 | 52.57 | 0 | 10.00179 | 0 | 11.949021 | 12.586597 | 30.243589 | 32.104108 | 0 | 0 | 12.240526 | 0 | 0 | 0 | 11.734691 | 13.644975 | 0 | 0.749643 | 0.188313 | 9.718073 | 2.630972 | 0 | 0.928571 | 18 | 2 | 4 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 2 | 4 | 1 | 5 | 1 | 1 | 2 | 0 | 0 | 5.007882 | 2 | 2.3151 | 70.3112 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(=O)OCCCS(=O)(=O)N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1 | 12.13571 | 12.13571 | 0.084407 | -3.475543 | 0.555213 | 12.185185 | 386.473 | 364.297 | 386.130028 | 142 | 0 | 0.302123 | -0.465841 | 0.465841 | 0.302123 | 1.185185 | 1.888889 | 2.518519 | 32.233228 | 10.002907 | 2.156289 | -2.150602 | 2.228463 | -2.292596 | 7.889871 | -0.14043 | 2.647216 | 1.991559 | 931.199227 | 19.863597 | 15.305928 | 16.122424 | 12.803662 | 8.544098 | 10.196363 | 6.166624 | 8.04007 | 3.954752 | 5.493554 | 2.593697 | 3.884197 | -2.69 | 781,066.513137 | 20.619836 | 9.305634 | 6.514537 | 159.386319 | 4.736863 | 0 | 0 | 10.023291 | 0 | 5.969305 | 4.794537 | 13.139892 | 5.261892 | 0 | 36.398202 | 42.167647 | 12.965578 | 23.992408 | 17.949197 | 15.992596 | 5.261892 | 4.722095 | 0 | 26.310137 | 12.359736 | 59.65784 | 0 | 17.196124 | 4.722095 | 0 | 0 | 0 | 26.746838 | 19.554691 | 11.331113 | 37.43704 | 48.530937 | 0 | 11.126903 | 0 | 96.26 | 15.992596 | 13.212334 | 0 | 24.822398 | 5.563451 | 16.690354 | 6.923737 | 12.990104 | 42.464569 | 10.791316 | 9.998755 | 31.645549 | 0 | 10.693685 | 8.998782 | 3.302592 | -0.529594 | 16.558111 | 0.245838 | 3.143913 | -3.475543 | 0.3 | 27 | 1 | 6 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 5 | 1 | 7 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 7.106691 | 2 | 3.15888 | 103.1805 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | N#Cc1cc(C(=O)N2CC[C@@H](CCNC(=O)C[C@@H]3CCOC3)C2)c[nH]1 | 12.412044 | 12.412044 | 0.036557 | -0.036557 | 0.812036 | 22.76 | 344.415 | 320.223 | 344.184841 | 134 | 0 | 0.254942 | -0.381135 | 0.381135 | 0.254942 | 1.4 | 2.28 | 3 | 16.479338 | 10.034681 | 2.271307 | -2.157756 | 2.214271 | -2.299928 | 5.941647 | -0.121588 | 3.353955 | 1.367942 | 657.523609 | 17.648054 | 14.292534 | 14.292534 | 12.152198 | 8.876565 | 8.876565 | 6.892069 | 6.892069 | 4.996294 | 4.996294 | 3.512068 | 3.512068 | -2.33 | 795,615.248768 | 17.491661 | 8.166832 | 4.604923 | 146.876956 | 19.93754 | 11.763149 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 5.261892 | 0 | 0 | 37.164644 | 45.465698 | 5.563451 | 14.325937 | 11.814359 | 5.261892 | 15.200677 | 11.835812 | 25.683286 | 32.848033 | 23.52059 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 54.546281 | 9.5314 | 23.166925 | 41.735203 | 12.263211 | 0 | 0 | 0 | 98.22 | 0 | 9.589074 | 0 | 11.814359 | 49.210408 | 32.414103 | 0 | 12.263211 | 10.969131 | 10.300767 | 9.998755 | 5.285617 | 0 | 28.920524 | 11.80821 | 0.929405 | 0.829623 | 3.577311 | 4.936336 | 3.546309 | 0 | 0.611111 | 25 | 2 | 7 | 0 | 2 | 2 | 2 | 0 | 1 | 1 | 2 | 0 | 4 | 2 | 7 | 3 | 6 | 0 | 2 | 2 | 0 | 0 | 5.714058 | 3 | 1.28138 | 90.6879 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1 | 11.822073 | 11.822073 | 0.084862 | -0.670239 | 0.571014 | 12.083333 | 336.432 | 308.208 | 336.204907 | 134 | 0 | 0.223858 | -0.49008 | 0.49008 | 0.223858 | 1.291667 | 2 | 2.583333 | 16.489957 | 10.098766 | 2.130401 | -2.165348 | 2.23621 | -2.348071 | 5.989692 | -0.115756 | 2.511421 | 2.730091 | 557.949784 | 18.11252 | 14.887137 | 14.887137 | 11.328606 | 8.321366 | 8.321366 | 6.093078 | 6.093078 | 3.312624 | 3.312624 | 2.07592 | 2.07592 | -1.92 | 131,163.983969 | 20.12529 | 10.050999 | 7.103162 | 143.141256 | 20.476968 | 18.46036 | 5.783245 | 5.90718 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 20.771212 | 31.54366 | 24.694805 | 5.563451 | 19.432465 | 17.377811 | 0 | 5.316789 | 0 | 52.682399 | 18.468427 | 23.762553 | 0 | 5.749512 | 15.37044 | 5.687386 | 5.749512 | 0 | 42.094398 | 4.794537 | 0 | 50.894581 | 18.199101 | 0 | 0 | 0 | 87.66 | 6.103966 | 14.695602 | 0 | 24.339147 | 29.965928 | 6.420822 | 6.923737 | 18.199101 | 20.771212 | 10.633577 | 4.736863 | 5.576467 | 0 | 23.475225 | 15.766019 | 0.945685 | 0.154468 | 5.205846 | 0.521819 | 7.854471 | 0 | 0.555556 | 24 | 3 | 6 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 5 | 3 | 6 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 8.428303 | 1 | 2.3655 | 94.6247 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | Cc1nnsc1Cn1c(-c2ccc(C#N)cc2)nnc1N(C)C1CCC(C)CC1 | 9.092746 | 9.092746 | 0.4756 | 0.4756 | 0.634621 | 19.103448 | 407.547 | 382.347 | 407.189215 | 150 | 0 | 0.227356 | -0.340971 | 0.340971 | 0.227356 | 1.137931 | 1.862069 | 2.482759 | 32.137131 | 9.867065 | 2.26461 | -2.337783 | 2.311067 | -2.362731 | 7.051503 | 0.337643 | 3.346197 | 1.712559 | 1,006.576782 | 20.380104 | 17.038379 | 17.854876 | 14.062882 | 10.00885 | 10.782247 | 7.90503 | 8.743702 | 5.899128 | 6.707324 | 3.941437 | 4.563068 | -2.79 | 6,416,988.38136 | 19.523137 | 8.293383 | 4.008002 | 174.722621 | 4.89991 | 0 | 5.824404 | 5.948339 | 0 | 0 | 4.5671 | 0 | 5.261892 | 15.296045 | 11.41198 | 74.322885 | 18.652964 | 28.748504 | 0 | 17.480826 | 5.261892 | 24.351388 | 5.917906 | 52.117358 | 11.947582 | 40.399995 | 0 | 17.457077 | 4.89991 | 5.948339 | 0 | 11.532487 | 37.440901 | 6.544756 | 24.172756 | 48.74155 | 24.265468 | 0 | 11.387856 | 0 | 83.52 | 0 | 0 | 0 | 0 | 18.150049 | 33.825177 | 37.215773 | 0 | 31.189205 | 49.291929 | 5.261892 | 6.242276 | 1.414962 | 3.390869 | 22.364715 | 2.522315 | 2.474701 | 10.149049 | 4.863815 | 4.950807 | 2.126493 | 0.47619 | 29 | 0 | 7 | 1 | 0 | 1 | 0 | 1 | 2 | 3 | 0 | 0 | 8 | 0 | 8 | 2 | 5 | 1 | 0 | 1 | 0 | 0 | 5.583202 | 4 | 4.0399 | 113.744 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 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 | 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 | CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | 13.060815 | 13.060815 | 0.075619 | -0.433256 | 0.778689 | 51.259259 | 370.533 | 336.261 | 370.250795 | 148 | 0 | 0.177838 | -0.392762 | 0.392762 | 0.177838 | 1.296296 | 2 | 2.666667 | 16.267731 | 9.444012 | 2.679636 | -2.598976 | 2.706257 | -2.582748 | 6.007963 | -0.155417 | 2.821621 | 1.776978 | 748.725245 | 19.775656 | 17.418046 | 17.418046 | 12.591225 | 10.748617 | 10.748617 | 10.327545 | 10.327545 | 9.56571 | 9.56571 | 7.844586 | 7.844586 | -1.22 | 1,038,833.502638 | 19.111903 | 5.888998 | 2.239234 | 162.847667 | 5.106527 | 5.783245 | 5.783245 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 46.267811 | 61.004035 | 23.168709 | 6.103966 | 14.695602 | 11.56649 | 0 | 0 | 39.916596 | 72.826761 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 22.776984 | 9.589074 | 39.916596 | 66.722794 | 23.801165 | 0 | 0 | 0 | 54.37 | 6.103966 | 14.695602 | 0 | 27.946122 | 36.378606 | 19.262465 | 5.573105 | 12.15204 | 6.923737 | 33.770969 | 0 | 0 | 0 | 24.969121 | 11.402307 | 0.464007 | 1.79805 | 0 | 9.406086 | 10.877095 | 0 | 0.75 | 27 | 1 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 0 | 8 | 0 | 3 | 1 | 3 | 0 | 2 | 3 | 0 | 3 | 0 | 0 | 4.168517 | 4 | 4.4965 | 105.9578 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 |
1 | CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 9.665957 | 9.665957 | 0.199741 | -1.152753 | 0.464574 | 38.2 | 219.281 | 198.113 | 219.147058 | 90 | 0 | 0.108568 | -0.394641 | 0.394641 | 0.108568 | 1.2 | 1.866667 | 2.4 | 16.365516 | 9.938321 | 2.399246 | -2.426283 | 2.186622 | -2.620581 | 4.933971 | -0.144578 | 2.229551 | 2.600456 | 190.261202 | 11.422285 | 9.081003 | 9.081003 | 7.112591 | 5.505082 | 5.505082 | 4.146944 | 4.146944 | 3.014885 | 3.014885 | 1.996653 | 1.996653 | -0.2 | 2,095.777875 | 12.867568 | 5.767248 | 2.886714 | 89.954668 | 20.42611 | 12.207933 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 13.344559 | 12.965578 | 6.544756 | 18.752689 | 20.42611 | 0 | 0 | 4.89991 | 0 | 44.11912 | 19.696395 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 69.376154 | 0 | 0 | 19.76538 | 0 | 0 | 0 | 0 | 84.16 | 24.35374 | 15.319582 | 0 | 6.606882 | 6.544756 | 19.3864 | 0 | 0 | 4.89991 | 6.923737 | 5.106527 | 0 | 0 | 1.838843 | 37.757783 | 0 | 0 | -0.463009 | -1.189454 | 2.889171 | 0 | 1 | 15 | 4 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 4 | 5 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 4.947364 | 1 | -1.4543 | 55.3752 | 0 | 4 | 4 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 |
0 | Cc1cc(O)nc(C)c1C(=O)N1CC[C@H](N=c2cc[nH]cc2C#N)C1 | 12.826296 | 12.826296 | 0.037837 | -0.095276 | 0.864192 | 17.56 | 337.383 | 318.231 | 337.153875 | 128 | 0 | 0.255543 | -0.493254 | 0.493254 | 0.255543 | 1.52 | 2.32 | 3.04 | 16.264899 | 10.070872 | 2.283718 | -2.180274 | 2.216167 | -2.306941 | 5.965331 | 0.078858 | 3.026352 | 1.820045 | 902.54416 | 17.974327 | 14.152388 | 14.152388 | 11.990402 | 8.0683 | 8.0683 | 6.135585 | 6.135585 | 4.331619 | 4.331619 | 3.1454 | 3.1454 | -3.14 | 546,922.416581 | 16.708516 | 6.770458 | 3.379038 | 144.844991 | 14.990416 | 6.069221 | 0 | 5.879988 | 5.90718 | 0 | 9.786942 | 4.983979 | 5.261892 | 0 | 0 | 31.898115 | 31.549567 | 28.219902 | 9.901065 | 5.90718 | 5.261892 | 14.867867 | 4.992405 | 26.310137 | 13.089513 | 52.267934 | 0 | 11.94921 | 5.35723 | 0 | 5.879988 | 0 | 45.012928 | 0 | 25.178587 | 33.599641 | 29.518826 | 0 | 0 | 0 | 105.37 | 0 | 9.901065 | 0 | 17.829009 | 40.831026 | 6.420822 | 6.066367 | 37.207438 | 0 | 21.029583 | 5.261892 | 0 | 0 | 26.05145 | 19.322051 | 2.251092 | -0.173273 | 5.337187 | 4.093992 | 4.617501 | 0 | 0.333333 | 25 | 2 | 7 | 0 | 1 | 1 | 1 | 0 | 2 | 2 | 1 | 0 | 5 | 2 | 7 | 3 | 2 | 0 | 1 | 1 | 0 | 0 | 4.524972 | 3 | 1.41922 | 90.755 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | CC(C)[C@@H](SCc1ccccc1)C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1 | 12.403701 | 12.403701 | 0.092696 | -0.872024 | 0.671061 | 17.038462 | 374.506 | 348.298 | 374.166414 | 140 | 0 | 0.319336 | -0.454747 | 0.454747 | 0.319336 | 1.346154 | 2 | 2.538462 | 32.166621 | 9.978705 | 2.427136 | -2.232255 | 2.386293 | -2.480625 | 7.99385 | -0.148598 | 3.459951 | 1.828558 | 667.383909 | 19.15649 | 15.527436 | 16.343933 | 12.353191 | 8.898703 | 9.947458 | 7.205535 | 8.335411 | 4.480902 | 6.076799 | 2.719398 | 3.87288 | -2 | 881,872.430187 | 20.3136 | 9.087347 | 5.771565 | 159.036903 | 10.053652 | 10.788863 | 6.606882 | 0 | 5.90718 | 5.969305 | 9.589074 | 0 | 5.261892 | 11.761885 | 44.17931 | 37.164644 | 5.752854 | 6.069221 | 14.325937 | 23.63837 | 5.261892 | 5.316789 | 11.835812 | 50.154572 | 6.606882 | 35.895287 | 0 | 6.069221 | 5.316789 | 0 | 0 | 11.761885 | 29.27223 | 20.078791 | 23.166925 | 39.176306 | 30.331835 | 0 | 0 | 0 | 79.19 | 11.446105 | 14.850966 | 0 | 29.661937 | 5.752854 | 18.405095 | 11.761885 | 6.923737 | 44.17931 | 11.38601 | 4.736863 | 5.225008 | 1.516461 | 24.483498 | 11.648635 | 0.269562 | 0.178 | 12.087583 | 1.880312 | 5.294275 | 0 | 0.55 | 26 | 1 | 5 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 5 | 1 | 6 | 0 | 9 | 1 | 0 | 1 | 0 | 0 | 7.099874 | 2 | 3.29608 | 102.2067 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C#CCN1CCC2(CC1)C[C@@H]2NC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1 | 12.579673 | 12.579673 | 0.058361 | -0.211535 | 0.791797 | 29.583333 | 331.46 | 302.228 | 331.225977 | 132 | 0 | 0.22516 | -0.352477 | 0.352477 | 0.22516 | 1.375 | 2.041667 | 2.583333 | 16.159464 | 9.921847 | 2.556665 | -2.320624 | 2.53523 | -2.436188 | 5.894918 | -0.13159 | 2.971393 | 1.495671 | 564.141425 | 17.535169 | 15.099829 | 15.099829 | 11.248967 | 9.017585 | 9.017585 | 8.684155 | 8.684155 | 5.978528 | 5.978528 | 4.21076 | 4.21076 | -1.54 | 245,960.005882 | 17.288459 | 6.073268 | 3.29932 | 144.682515 | 10.216698 | 0 | 0 | 11.814359 | 0 | 0 | 14.488984 | 0 | 0 | 6.42335 | 5.920434 | 58.53818 | 24.546344 | 12.462662 | 9.589074 | 11.814359 | 0 | 15.116608 | 11.332897 | 58.035264 | 26.179026 | 0 | 0 | 12.343784 | 5.316789 | 0 | 0 | 0 | 59.373971 | 9.589074 | 23.676681 | 46.454498 | 0 | 0 | 0 | 0 | 52.65 | 0 | 9.589074 | 0 | 34.728022 | 12.965578 | 38.896734 | 0 | 0 | 25.671121 | 16.137133 | 6.42335 | 0 | 0 | 28.870401 | 3.219076 | 0.073273 | 2.659074 | 0.28868 | 9.016996 | 9.372499 | 0 | 0.789474 | 24 | 1 | 5 | 1 | 2 | 3 | 2 | 0 | 0 | 0 | 2 | 0 | 3 | 1 | 5 | 2 | 3 | 1 | 2 | 3 | 1 | 0 | 4.374893 | 3 | 1.2373 | 93.0607 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | COCCN(C(=O)c1cn(Cc2ccccn2)nn1)c1ccc(C#N)cc1 | 12.94531 | 12.94531 | 0.228143 | -0.287937 | 0.636589 | 10.37037 | 362.393 | 344.249 | 362.149124 | 136 | 0 | 0.280027 | -0.382834 | 0.382834 | 0.280027 | 1.259259 | 2.074074 | 2.740741 | 16.462467 | 10.171533 | 2.205827 | -2.210094 | 2.172411 | -2.338035 | 6.041095 | 0.097079 | 3.175811 | 1.798466 | 930.838659 | 19.062267 | 14.817251 | 14.817251 | 13.20704 | 8.320206 | 8.320206 | 5.730704 | 5.730704 | 3.880158 | 3.880158 | 2.515967 | 2.515967 | -3.57 | 2,056,757.000449 | 18.227962 | 8.689596 | 4.536078 | 156.177708 | 9.636773 | 0 | 5.693928 | 0 | 5.90718 | 0 | 9.778516 | 4.681803 | 5.261892 | 5.098682 | 11.279752 | 36.398202 | 25.538784 | 36.675083 | 9.5314 | 11.594566 | 5.261892 | 19.977848 | 0 | 6.544756 | 25.161346 | 71.809564 | 0 | 6.069221 | 4.89991 | 5.687386 | 0 | 0 | 46.146464 | 11.281619 | 11.331113 | 21.745845 | 54.858257 | 0 | 0 | 0 | 96.93 | 0 | 4.794537 | 0 | 11.601108 | 30.947233 | 5.693928 | 0 | 53.350666 | 18.199101 | 21.365267 | 9.998755 | 6.685489 | 0 | 18.74147 | 16.965353 | 2.241339 | -0.287937 | 14.460879 | 3.301759 | 1.150998 | 1.573983 | 0.210526 | 27 | 0 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 0 | 7 | 0 | 8 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 5.86643 | 3 | 1.88628 | 98.0705 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 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 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O | 9.24713 | 9.24713 | 0.527245 | -2.159907 | 0.305587 | 48.25 | 180.156 | 168.06 | 180.063388 | 72 | 0 | 0.218609 | -0.393566 | 0.393566 | 0.218609 | 1.25 | 1.833333 | 2.083333 | 16.675749 | 10.066421 | 2.52189 | -2.221818 | 2.277391 | -2.455793 | 4.942323 | -0.247576 | 2.305207 | 2.724112 | 162.1173 | 9.353371 | 6.290581 | 6.290581 | 5.547859 | 3.52943 | 3.52943 | 2.777234 | 2.777234 | 1.928512 | 1.928512 | 1.147765 | 1.147765 | -0.24 | 495.619587 | 9.845034 | 3.249571 | 1.326677 | 68.642844 | 30.2695 | 18.311899 | 0 | 5.787111 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.213764 | 30.2695 | 0 | 0 | 0 | 0 | 24.09901 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 62.845411 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 110.38 | 37.312774 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.736863 | 20.42611 | 4.627315 | 0 | 0 | 44.679468 | 0 | -2.159907 | 0 | -4.038009 | -1.358866 | 0 | 1 | 12 | 5 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 5 | 6 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 2.666011 | 1 | -3.2198 | 36.008 | 0 | 5 | 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 | 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 |
1 | COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 | 12.792871 | 12.792871 | 0.365445 | -2.504254 | 0.352192 | 17.575 | 584.105 | 544.793 | 583.259138 | 214 | 0 | 0.22884 | -0.494498 | 0.494498 | 0.22884 | 0.975 | 1.7 | 2.4 | 35.495693 | 10.012203 | 2.268795 | -2.422723 | 2.387901 | -2.519175 | 7.700275 | 0.098182 | 2.951427 | 1.27046 | 1,368.238526 | 28.277446 | 23.730749 | 25.381105 | 19.20686 | 13.777924 | 16.757105 | 10.950218 | 14.540949 | 7.796858 | 9.623736 | 5.46809 | 6.762046 | -2.84 | 938,407,687.386271 | 28.680176 | 12.351238 | 6.716074 | 241.803109 | 29.735308 | 17.914038 | 5.817863 | 5.948339 | 0 | 0 | 4.89991 | 4.983979 | 4.983979 | 0 | 23.733674 | 57.484435 | 62.368673 | 24.681414 | 9.301911 | 52.875733 | 0 | 19.767777 | 0 | 18.883484 | 82.289146 | 53.684046 | 0 | 5.749512 | 25.57489 | 28.828361 | 5.749512 | 18.742833 | 92.565277 | 4.565048 | 0 | 12.841643 | 48.661413 | 5.022633 | 0 | 0 | 85.86 | 7.141893 | 4.565048 | 0 | 0 | 28.518062 | 48.60785 | 25.931156 | 26.636292 | 30.331835 | 54.48167 | 16.337803 | 18.540712 | 6.427573 | 16.494704 | 7.625491 | 2.623471 | 1.521738 | 14.361112 | 3.89764 | 10.217241 | 1.373653 | 0.448276 | 40 | 2 | 9 | 0 | 2 | 2 | 0 | 2 | 1 | 3 | 0 | 0 | 9 | 2 | 11 | 3 | 8 | 0 | 2 | 2 | 0 | 0 | 8.855892 | 5 | 5.09 | 166.4369 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | COCCn1c(CCc2ccccc2)nnc1N(C)Cc1ccc(C#N)cc1 | 8.948949 | 8.948949 | 0.605241 | 0.605241 | 0.574428 | 10.607143 | 375.476 | 350.276 | 375.20591 | 144 | 0 | 0.226857 | -0.382833 | 0.382833 | 0.226857 | 1 | 1.75 | 2.428571 | 16.462231 | 10.10792 | 2.156416 | -2.196622 | 2.169671 | -2.223839 | 5.357876 | 0.186208 | 3.145506 | 1.74489 | 912.350213 | 19.769374 | 16.376003 | 16.376003 | 13.70704 | 9.360944 | 9.360944 | 6.711053 | 6.711053 | 4.651193 | 4.651193 | 3.134917 | 3.134917 | -3.17 | 3,218,380.870975 | 19.587701 | 9.674806 | 4.960952 | 165.557968 | 9.636773 | 5.824404 | 0 | 5.948339 | 0 | 0 | 4.5671 | 0 | 5.261892 | 10.197364 | 42.464569 | 29.680459 | 27.123048 | 24.784311 | 4.736863 | 5.948339 | 5.261892 | 14.764463 | 0 | 25.931156 | 25.664261 | 77.112063 | 0 | 6.069221 | 4.89991 | 5.948339 | 0 | 0 | 35.528815 | 30.668019 | 11.331113 | 22.514759 | 54.597304 | 0 | 0 | 0 | 66.97 | 0 | 0 | 0 | 0 | 25.259846 | 30.177839 | 5.563451 | 7.109798 | 37.379507 | 49.999063 | 9.998755 | 7.420957 | 0 | 2.079423 | 17.837962 | 3.072008 | 1.784308 | 20.178738 | 1.746752 | 2.004225 | 3.70896 | 0.318182 | 28 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 0 | 0 | 6 | 0 | 6 | 1 | 9 | 0 | 0 | 0 | 0 | 0 | 6.768114 | 3 | 3.21778 | 109.012 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | c1ccc2c(c1)OCCC2=NOC[C@H]1CCCO1 | 5.572371 | 5.572371 | 0.212439 | 0.212439 | 0.76978 | 24.666667 | 247.294 | 230.158 | 247.120843 | 96 | 0 | 0.142801 | -0.492487 | 0.492487 | 0.142801 | 1.277778 | 2.222222 | 3.111111 | 16.642376 | 10.047879 | 2.181842 | -2.180876 | 2.24186 | -2.17702 | 6.028746 | 0.019274 | 2.922245 | 1.649721 | 438.420174 | 12.208896 | 10.30135 | 10.30135 | 8.932653 | 6.459433 | 6.459433 | 4.563396 | 4.563396 | 3.253554 | 3.253554 | 2.292166 | 2.292166 | -1.55 | 31,227.106688 | 11.535333 | 5.396429 | 2.482464 | 106.529274 | 14.311314 | 12.356394 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.288447 | 24.974377 | 18.591155 | 18.422533 | 14.311314 | 5.711685 | 0 | 0 | 5.155713 | 25.366431 | 19.820646 | 29.82892 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 31.636297 | 9.574452 | 0 | 24.825916 | 29.421181 | 0 | 0 | 0 | 40.05 | 0 | 0 | 0 | 6.103966 | 13.213764 | 42.893995 | 0 | 0 | 24.265468 | 5.155713 | 14.311314 | 11.065232 | 0 | 5.421307 | 4.244676 | 2.005497 | 0.891867 | 7.935479 | 3.206844 | 2.062431 | 0 | 0.5 | 18 | 0 | 4 | 0 | 2 | 2 | 0 | 1 | 0 | 1 | 1 | 0 | 4 | 0 | 4 | 2 | 3 | 0 | 1 | 1 | 0 | 0 | 3.458311 | 3 | 2.3688 | 68.017 | 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 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C#CCN1CCC[C@H]1C(=O)NCc1ccn(CCC)c1 | 12.208219 | 12.208219 | 0.052058 | -0.052058 | 0.799654 | 18.9 | 273.38 | 250.196 | 273.184112 | 108 | 0 | 0.237155 | -0.353915 | 0.353915 | 0.237155 | 1.6 | 2.45 | 3.2 | 16.151179 | 10.172842 | 2.290891 | -2.20601 | 2.162737 | -2.425747 | 5.815784 | -0.12496 | 3.062573 | 1.832123 | 486.15658 | 14.372033 | 12.139174 | 12.139174 | 9.740713 | 7.341453 | 7.341453 | 5.308009 | 5.308009 | 3.720971 | 3.720971 | 2.728936 | 2.728936 | -1.73 | 51,742.164456 | 14.674381 | 7.159076 | 3.643072 | 120.694453 | 9.883888 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 6.42335 | 12.844172 | 37.43704 | 25.4832 | 12.586597 | 4.794537 | 5.90718 | 0 | 14.783798 | 0 | 45.317556 | 13.089513 | 24.023506 | 0 | 12.343784 | 5.316789 | 0 | 0 | 0 | 34.505543 | 17.88405 | 12.343784 | 31.749654 | 18.460054 | 0 | 0 | 0 | 37.27 | 0 | 4.794537 | 0 | 11.949021 | 13.089513 | 37.915429 | 0 | 0 | 0 | 46.088024 | 6.42335 | 2.154469 | 0 | 14.28916 | 3.022192 | 1.146571 | 2.726388 | 2.007263 | 12.566461 | 5.254163 | 0 | 0.5625 | 20 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 3 | 1 | 4 | 2 | 6 | 0 | 1 | 1 | 0 | 0 | 5.25275 | 2 | 1.6119 | 79.9977 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C#CC[C@@H](CC(=O)N1CC[C@@H](NCc2cccnc2)C1)c1ccccc1 | 12.743233 | 12.743233 | 0.093613 | 0.093613 | 0.783421 | 17.653846 | 347.462 | 322.262 | 347.199762 | 134 | 0 | 0.222771 | -0.341059 | 0.341059 | 0.222771 | 1.307692 | 2.153846 | 2.884615 | 16.152907 | 9.921277 | 2.271979 | -2.207243 | 2.246292 | -2.349553 | 5.771941 | -0.130136 | 3.166541 | 1.509632 | 738.987606 | 18.192024 | 14.973519 | 14.973519 | 12.758351 | 9.144517 | 9.144517 | 6.787507 | 6.787507 | 4.914859 | 4.914859 | 3.433509 | 3.433509 | -2.64 | 1,362,727.139676 | 18.160088 | 9.166894 | 4.93452 | 155.187121 | 10.216698 | 0 | 0 | 5.90718 | 0 | 0 | 9.778516 | 0 | 0 | 12.343784 | 36.398202 | 23.614092 | 56.829346 | 0 | 4.794537 | 5.90718 | 0 | 15.200677 | 0 | 37.766968 | 13.089513 | 65.98516 | 0 | 12.343784 | 5.316789 | 0 | 0 | 0 | 34.922422 | 11.339294 | 12.343784 | 36.307274 | 54.858257 | 0 | 0 | 0 | 45.23 | 0 | 4.794537 | 0 | 11.825086 | 18.883484 | 37.181994 | 0 | 6.196844 | 35.362222 | 34.420303 | 6.42335 | 0 | 0 | 18.840218 | 3.526665 | 2.305267 | 3.008325 | 14.418763 | 11.218191 | 2.349239 | 0 | 0.363636 | 26 | 1 | 4 | 0 | 1 | 1 | 1 | 1 | 1 | 2 | 2 | 0 | 3 | 1 | 4 | 2 | 7 | 0 | 1 | 1 | 0 | 0 | 6.402754 | 3 | 2.9693 | 103.3117 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C | 12.804457 | 12.804457 | 0.218261 | -0.449204 | 0.611214 | 12.964286 | 387.476 | 358.244 | 387.204573 | 152 | 0 | 0.337982 | -0.492688 | 0.492688 | 0.337982 | 0.964286 | 1.535714 | 1.964286 | 16.540324 | 9.865141 | 2.344534 | -2.388164 | 2.383901 | -2.450932 | 5.908719 | 0.011884 | 2.731403 | 2.308176 | 765.764164 | 20.73384 | 17.44412 | 17.44412 | 13.427418 | 9.131672 | 9.131672 | 6.635738 | 6.635738 | 5.094563 | 5.094563 | 3.308645 | 3.308645 | -2.73 | 1,529,421.832111 | 21.568734 | 9.461146 | 4.224077 | 166.513455 | 18.947452 | 6.606882 | 11.499024 | 5.749512 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 0 | 37.255573 | 38.212351 | 0 | 32.431769 | 23.741989 | 5.969305 | 0 | 4.89991 | 0 | 18.883484 | 42.031619 | 53.591472 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 0 | 52.900834 | 10.275788 | 0 | 29.265999 | 42.464569 | 0 | 0 | 0 | 57.23 | 11.508231 | 4.794537 | 0 | 6.606882 | 22.811987 | 11.984273 | 21.329393 | 12.132734 | 32.294445 | 23.956381 | 18.947452 | 21.690656 | 0 | 14.892553 | 0 | 1.017502 | 0.800314 | 13.2446 | 0.784274 | 2.301866 | 8.518236 | 0.409091 | 28 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 6 | 0 | 6 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 7.288034 | 2 | 3.7363 | 108.4785 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC | 11.899408 | 11.899408 | 0.053049 | -0.517219 | 0.317664 | 12 | 311.466 | 278.202 | 311.246044 | 128 | 0 | 0.327865 | -0.467485 | 0.467485 | 0.327865 | 1.090909 | 1.681818 | 2.227273 | 16.525117 | 10.031482 | 2.215761 | -2.178037 | 2.098896 | -2.418049 | 5.838361 | -0.145123 | 2.475934 | 3.806255 | 326.293958 | 16.794682 | 14.527863 | 14.527863 | 10.506438 | 8.489218 | 8.489218 | 6.221479 | 6.221479 | 3.590115 | 3.590115 | 2.375577 | 2.375577 | -1.32 | 45,819.643552 | 20.68 | 13.350353 | 11.351553 | 135.240116 | 10.053652 | 6.041841 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 6.578936 | 45.606781 | 31.601193 | 6.420822 | 7.109798 | 14.325937 | 11.876485 | 0 | 5.316789 | 5.917906 | 77.67671 | 7.109798 | 12.654956 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 25.028123 | 14.325937 | 5.917906 | 71.634869 | 12.654956 | 0 | 0 | 0 | 55.4 | 6.041841 | 9.589074 | 0 | 11.876485 | 18.759549 | 25.683286 | 26.372262 | 0 | 19.923495 | 11.895724 | 4.736863 | 4.743237 | 0 | 23.53988 | 2.793298 | 0 | -0.076906 | -0.517219 | 10.907998 | 7.754374 | 1.355338 | 0.777778 | 22 | 1 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 1 | 4 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 12.549331 | 0 | 3.9971 | 90.5347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 1 | 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 | 6 | 0 |
1 | O=S(O)O | 8.666667 | 8.666667 | 2.611111 | -2.611111 | 0.393634 | 8.75 | 82.08 | 80.064 | 81.972465 | 26 | 0 | 0.298686 | -0.284077 | 0.298686 | 0.284077 | 1.5 | 1.5 | 1.5 | 32.221129 | 15.846801 | 1.623238 | -1.589661 | 1.438686 | -1.737414 | 7.72678 | 0.453735 | 0.811278 | 2.803039 | 26.264663 | 3.57735 | 1.710924 | 2.52742 | 1.732051 | 0.531815 | 1.595445 | 0.230721 | 0.692163 | 0 | 0 | 0 | 0 | 0.07 | 3.245112 | 4.07 | 1.395733 | 483.661837 | 25.755038 | 0 | 0 | 0 | 0 | 11.361316 | 0 | 9.1055 | 0 | 4.208898 | 0 | 0 | 0 | 0 | 0 | 13.314398 | 11.361316 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.314398 | 11.361316 | 0 | 0 | 0 | 0 | 0 | 0 | 57.53 | 11.361316 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.314398 | 22.833333 | -2.611111 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.420158 | 0 | -0.3189 | 13.4 | 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 | 0 | 0 | 0 | 0 | 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 | CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1 | 7.645839 | 7.645839 | 0.021723 | -0.021723 | 0.428393 | 10.055556 | 288.182 | 273.062 | 287.070451 | 98 | 0 | 0.199275 | -0.354054 | 0.354054 | 0.199275 | 1.111111 | 1.777778 | 2.333333 | 35.498261 | 10.296942 | 2.039008 | -2.143126 | 2.242362 | -2.446983 | 6.417449 | 0.717682 | 2.214239 | 2.540103 | 458.746836 | 13.706742 | 10.06533 | 11.577188 | 8.379918 | 5.309374 | 6.065303 | 3.927926 | 4.742326 | 1.871951 | 2.610981 | 1.199232 | 1.497324 | -1.46 | 6,627.216803 | 14.600459 | 6.466541 | 4.810484 | 115.882935 | 10.633577 | 0 | 11.919109 | 0 | 0 | 0 | 16.135356 | 0 | 0 | 0 | 23.20188 | 32.046576 | 11.729227 | 10.045267 | 0 | 40.808375 | 10.818567 | 10.633577 | 0 | 19.889315 | 5.316789 | 28.244368 | 0 | 0 | 15.950366 | 5.687386 | 0 | 23.20188 | 17.96095 | 0 | 10.818567 | 13.847474 | 18.199101 | 10.045267 | 0 | 0 | 83.79 | 0 | 0 | 0 | 17.96095 | 15.732653 | 0 | 0 | 18.199101 | 13.847474 | 15.950366 | 34.020447 | 0 | 11.640094 | 0 | 24.197632 | 0.624303 | 0.036203 | 5.072729 | 0 | 3.817928 | 0 | 0.272727 | 18 | 5 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 2 | 5 | 7 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 5.245248 | 1 | 2.86244 | 76.9455 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 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 | C=CCNC[C@H]1CN(C(=O)c2cc(C(C)(C)C)on2)CCCO1 | 12.679607 | 12.679607 | 0.01816 | -0.162131 | 0.663313 | 19.434783 | 321.421 | 294.205 | 321.205242 | 128 | 0 | 0.275637 | -0.374978 | 0.374978 | 0.275637 | 1.565217 | 2.347826 | 3 | 16.48871 | 9.93013 | 2.272575 | -2.228389 | 2.230096 | -2.40819 | 5.919035 | 0.047888 | 2.881282 | 2.015328 | 533.431054 | 16.872033 | 14.30097 | 14.30097 | 10.914033 | 8.112319 | 8.112319 | 6.870847 | 6.870847 | 3.766311 | 3.766311 | 2.440972 | 2.440972 | -1.66 | 132,772.357929 | 17.690087 | 7.745793 | 4.90683 | 137.395255 | 19.476656 | 5.760247 | 5.693928 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 6.578936 | 32.003895 | 6.420822 | 44.267265 | 6.103966 | 14.054495 | 5.90718 | 0 | 15.373362 | 0 | 38.71099 | 32.785908 | 30.175498 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 54.853627 | 10.151853 | 0 | 43.440746 | 23.244418 | 0 | 0 | 0 | 67.6 | 0 | 4.794537 | 0 | 17.426137 | 31.935079 | 18.725825 | 0 | 10.966277 | 26.847232 | 17.052388 | 9.259958 | 11.117128 | 0 | 14.482732 | 7.193578 | 0.207892 | 0.624622 | 1.749058 | 2.617476 | 13.090847 | 0 | 0.647059 | 23 | 1 | 6 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 5 | 1 | 6 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 5.957555 | 2 | 1.9788 | 88.5302 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 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 | 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 |
1 | O=C(Oc1ccccc1)c1ccccc1O | 11.652689 | 11.652689 | 0.080156 | -0.565463 | 0.617037 | 9.75 | 214.22 | 204.14 | 214.062994 | 80 | 0 | 0.346812 | -0.507053 | 0.507053 | 0.346812 | 0.9375 | 1.5625 | 2.25 | 16.536483 | 10.18099 | 2.115417 | -2.044491 | 2.181729 | -2.078223 | 5.932653 | 0.073146 | 2.305373 | 2.186811 | 491.54071 | 11.380469 | 8.459863 | 8.459863 | 7.770857 | 4.824013 | 4.824013 | 3.219721 | 3.219721 | 2.077718 | 2.077718 | 1.296805 | 1.296805 | -2.29 | 5,744.988995 | 10.235362 | 4.486277 | 2.199836 | 92.922741 | 9.84339 | 17.062475 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 30.331835 | 24.265468 | 0 | 0 | 14.637928 | 5.969305 | 0 | 0 | 0 | 0 | 0 | 60.160755 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 11.075833 | 0 | 0 | 10.357989 | 54.597304 | 0 | 0 | 0 | 46.53 | 5.969305 | 9.901065 | 0 | 11.312963 | 5.749512 | 0 | 12.132734 | 36.398202 | 6.066367 | 0 | 4.736863 | 5.082315 | 0 | 11.652689 | 9.458111 | 0.15866 | -0.191218 | 15.00611 | 0 | 0 | 0 | 0 | 16 | 1 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 3 | 1 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2.869917 | 2 | 2.6114 | 59.5073 | 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 | 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 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CC(C)(C)C#CC(=O)N1CC[C@H](Nc2ccc3nnnn3n2)C1 | 12.108347 | 12.108347 | 0.117488 | -0.16845 | 0.816094 | 17.869565 | 313.365 | 294.213 | 313.165108 | 120 | 0 | 0.298052 | -0.363997 | 0.363997 | 0.298052 | 1.391304 | 2.217391 | 3 | 16.152352 | 9.979764 | 2.254305 | -2.148454 | 2.149774 | -2.305989 | 5.934538 | -0.123642 | 3.122153 | 1.605808 | 780.199792 | 16.449383 | 13.444901 | 13.444901 | 10.904798 | 7.546862 | 7.546862 | 6.626205 | 6.626205 | 3.441447 | 3.441447 | 2.318296 | 2.318296 | -2.69 | 204,991.210022 | 15.215118 | 5.834581 | 3.744297 | 133.780945 | 10.216698 | 5.817863 | 5.647177 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 14.827465 | 5.920434 | 55.671972 | 24.546344 | 0 | 4.794537 | 17.37222 | 0 | 30.154145 | 5.41499 | 33.233874 | 18.406301 | 12.132734 | 0 | 11.840869 | 5.316789 | 5.817863 | 0 | 0 | 55.192678 | 4.794537 | 17.255859 | 27.192033 | 12.132734 | 0 | 5.647177 | 0 | 88.31 | 0 | 4.794537 | 0 | 17.364011 | 24.554553 | 6.420822 | 4.630101 | 10.966277 | 26.837579 | 37.781791 | 0 | 1.370052 | 0 | 13.878146 | 18.716569 | 0.425282 | 6.280972 | 3.772446 | 0.859387 | 7.280479 | 0 | 0.533333 | 23 | 1 | 8 | 0 | 1 | 1 | 1 | 0 | 2 | 2 | 1 | 0 | 7 | 1 | 8 | 3 | 2 | 0 | 1 | 1 | 0 | 0 | 3.859732 | 3 | 0.5816 | 84.4157 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
1 | O=C(O)CN1CCOCC1 | 10.18504 | 10.18504 | 0.142222 | -0.76213 | 0.563557 | 20.8 | 145.158 | 134.07 | 145.073893 | 58 | 0 | 0.317206 | -0.480286 | 0.480286 | 0.317206 | 1.5 | 2.1 | 2.6 | 16.477776 | 10.400239 | 2.11724 | -2.238613 | 1.941804 | -2.389353 | 5.685616 | -0.138828 | 1.881014 | 2.191916 | 120.161336 | 7.397341 | 5.746458 | 5.746458 | 4.787694 | 3.307318 | 3.307318 | 2.282259 | 2.282259 | 1.462572 | 1.462572 | 0.950565 | 0.950565 | -0.61 | 195.625462 | 7.496496 | 3.531859 | 2.325941 | 59.387265 | 9.84339 | 0 | 0 | 0 | 0 | 5.969305 | 9.694447 | 0 | 0 | 0 | 0 | 0 | 13.089513 | 19.75852 | 14.637928 | 5.969305 | 0 | 4.89991 | 0 | 0 | 32.848033 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.823776 | 9.5314 | 0 | 0 | 0 | 0 | 0 | 0 | 49.77 | 5.969305 | 4.794537 | 0 | 6.544756 | 13.213764 | 13.089513 | 0 | 0 | 4.89991 | 0 | 9.84339 | 5.046671 | 0 | 12.051938 | 8.383243 | 0 | -0.76213 | 0 | 0 | 2.946944 | 0 | 0.833333 | 10 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 4 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 2.647657 | 1 | -0.5968 | 34.8948 | 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 | 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 | C=CCCO[C@@H](C)C(=O)N(C)C[C@@H]1CCN1Cc1ccc(OC)nn1 | 12.368573 | 12.368573 | 0.014029 | -0.425064 | 0.471467 | 18.28 | 348.447 | 320.223 | 348.216141 | 138 | 0 | 0.250703 | -0.47992 | 0.47992 | 0.250703 | 1.52 | 2.32 | 2.88 | 16.491503 | 10.017886 | 2.308739 | -2.42355 | 2.208328 | -2.537622 | 5.798372 | -0.142278 | 2.625231 | 1.786734 | 563.944535 | 18.23384 | 15.350098 | 15.350098 | 12.045244 | 8.629046 | 8.629046 | 6.289137 | 6.289137 | 4.433891 | 4.433891 | 2.77398 | 2.77398 | -1.99 | 312,570.518523 | 19.336256 | 9.482019 | 5.505251 | 149.161188 | 14.373636 | 6.103966 | 0 | 5.879988 | 5.90718 | 0 | 9.694447 | 0 | 5.098682 | 11.677617 | 6.07602 | 25.831748 | 38.790149 | 19.410608 | 14.268263 | 5.90718 | 0 | 19.997183 | 0 | 38.455944 | 33.853864 | 30.481618 | 0 | 5.879988 | 4.736863 | 0 | 5.879988 | 0 | 71.904034 | 16.076157 | 0 | 25.459308 | 24.78769 | 0 | 0 | 0 | 67.79 | 6.103966 | 4.794537 | 0 | 5.90718 | 25.073468 | 31.625084 | 0 | 25.009465 | 19.180406 | 21.676209 | 9.473726 | 10.560061 | 0 | 16.436638 | 8.159399 | 0.903339 | 0.527623 | 4.082332 | 3.188776 | 8.402266 | 3.406233 | 0.611111 | 25 | 0 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 2 | 0 | 6 | 0 | 7 | 2 | 10 | 0 | 1 | 1 | 0 | 0 | 7.333869 | 2 | 1.4991 | 95.264 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C | 12.359096 | 12.359096 | 0.074358 | 0.074358 | 0.550234 | 31.55 | 282.448 | 250.192 | 282.242756 | 116 | 0 | 0.308709 | -0.461655 | 0.461655 | 0.308709 | 1.1 | 1.6 | 2.05 | 16.544259 | 9.958183 | 2.495469 | -2.435579 | 2.403353 | -2.558572 | 5.721241 | -0.930954 | 2.572334 | 1.893986 | 317.881705 | 14.750712 | 13.729966 | 13.729966 | 9.48473 | 8.523651 | 8.523651 | 7.318651 | 7.318651 | 5.675707 | 5.675707 | 4.264268 | 4.264268 | -0.57 | 28,977.346824 | 15.811998 | 6.464569 | 3.185897 | 123.811535 | 9.219894 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 26.689118 | 12.841643 | 25.683286 | 32.096932 | 14.014431 | 5.969305 | 0 | 0 | 5.917906 | 83.401695 | 14.095344 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42.735328 | 9.5314 | 5.917906 | 65.214047 | 0 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 17.991178 | 12.083682 | 43.007961 | 12.841643 | 0 | 0 | 27.942818 | 4.736863 | 7.024073 | 0 | 12.359096 | 0 | 0 | 0.205913 | 1.393241 | 9.02934 | 4.29916 | 4.689176 | 0.941176 | 20 | 0 | 3 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 3 | 2 | 6 | 0 | 2 | 2 | 0 | 0 | 5.110888 | 2 | 3.5158 | 81.3384 | 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 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | COC[C@@H](NC(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)NCc1ccccc1 | 12.342143 | 12.342143 | 0.199839 | -1.92908 | 0.268941 | 27 | 428.394 | 404.202 | 428.143095 | 166 | 0 | 0.409795 | -0.479242 | 0.479242 | 0.409795 | 1.1 | 1.766667 | 2.366667 | 16.729004 | 9.989235 | 2.4831 | -2.375253 | 2.220626 | -2.610384 | 5.853457 | -0.27791 | 2.72164 | 1.94744 | 730.937099 | 22.258784 | 16.003411 | 16.003411 | 14.23929 | 8.944128 | 8.944128 | 6.496066 | 6.496066 | 4.287649 | 4.287649 | 2.688953 | 2.688953 | -2.77 | 3,191,155.862097 | 23.508367 | 10.849162 | 6.111733 | 170.906739 | 45.270276 | 24.35374 | 6.103966 | 12.197206 | 0 | 12.062545 | 4.794537 | 9.589074 | 0 | 0 | 30.331835 | 5.563451 | 13.654554 | 6.606882 | 49.02031 | 17.969725 | 0 | 10.633577 | 0 | 43.29249 | 13.71668 | 35.895287 | 0 | 0 | 10.633577 | 4.794537 | 0 | 0 | 88.860247 | 30.34442 | 0 | 5.563451 | 30.331835 | 0 | 0 | 0 | 183.88 | 54.717458 | 29.703194 | 0 | 13.151638 | 0 | 5.563451 | 7.109798 | 24.265468 | 6.066367 | 10.633577 | 19.317116 | 14.552942 | 0 | 35.562234 | 43.078029 | 0.82924 | -2.206814 | 7.853616 | -10.81014 | -0.005627 | 1.313187 | 0.5 | 30 | 6 | 12 | 0 | 1 | 1 | 2 | 1 | 0 | 1 | 6 | 0 | 9 | 6 | 12 | 1 | 8 | 0 | 1 | 1 | 0 | 0 | 8.501536 | 2 | -2.0638 | 97.8866 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | COc1ccccc1OC[C@H](O)C(=O)O | 10.313751 | 10.313751 | 0.309815 | -1.532489 | 0.743686 | 11.866667 | 212.201 | 200.105 | 212.068473 | 82 | 0 | 0.335643 | -0.49287 | 0.49287 | 0.335643 | 1.4 | 2 | 2.533333 | 16.524087 | 10.291636 | 2.141816 | -2.109172 | 2.251364 | -2.264402 | 5.716015 | -0.147614 | 2.255741 | 2.604484 | 336.339562 | 11.259149 | 8.21303 | 8.21303 | 7.147066 | 4.315375 | 4.315375 | 2.815899 | 2.815899 | 1.750839 | 1.750839 | 0.978048 | 0.978048 | -1.75 | 2,314.39065 | 11.325472 | 5.210302 | 3.138584 | 86.868252 | 19.686781 | 6.606882 | 17.60299 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 12.132734 | 12.132734 | 0 | 7.109798 | 24.481318 | 5.969305 | 0 | 0 | 0 | 6.103966 | 13.71668 | 24.265468 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 36.003006 | 4.794537 | 0 | 0 | 24.265468 | 0 | 0 | 0 | 75.99 | 12.073272 | 4.794537 | 0 | 6.606882 | 11.499024 | 0 | 7.109798 | 24.265468 | 0 | 0 | 19.686781 | 10.079311 | 0 | 10.313751 | 17.411256 | 0 | -0.416401 | 6.805758 | -1.532489 | -0.309815 | 1.481962 | 0.3 | 15 | 2 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 4 | 2 | 5 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 3.933942 | 1 | 0.5195 | 52.1316 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C[C@]12CN(C(=O)C3(C4CC4)CC3)C[C@H]1CN(c1ccncc1C#N)C2 | 13.097324 | 13.097324 | 0.035478 | 0.035478 | 0.850449 | 32.4 | 336.439 | 312.247 | 336.195011 | 130 | 0 | 0.228598 | -0.369377 | 0.369377 | 0.228598 | 1.28 | 2.08 | 2.72 | 16.155472 | 9.833444 | 2.621048 | -2.286337 | 2.624837 | -2.399597 | 5.862662 | -0.136829 | 3.499801 | 1.327996 | 776.145987 | 17.23384 | 14.740708 | 14.740708 | 12.055427 | 9.441494 | 9.441494 | 8.852192 | 8.852192 | 7.091113 | 7.091113 | 5.309355 | 5.309355 | -2.09 | 1,331,240.230523 | 15.187366 | 4.96848 | 2.19455 | 148.175627 | 9.799819 | 6.069221 | 0 | 5.90718 | 0 | 0 | 9.778516 | 0 | 5.261892 | 0 | 6.923737 | 37.66756 | 49.905609 | 16.665828 | 4.794537 | 11.594566 | 5.261892 | 9.883888 | 22.665793 | 32.607024 | 31.078935 | 24.023506 | 0 | 6.069221 | 4.89991 | 5.687386 | 0 | 0 | 41.970094 | 4.794537 | 33.996906 | 38.170475 | 18.460054 | 0 | 0 | 0 | 60.23 | 0 | 10.056429 | 0 | 10.829981 | 23.306443 | 44.708055 | 12.841643 | 12.393687 | 6.066367 | 27.776756 | 0 | 0 | 0 | 21.655617 | 9.345597 | 1.797498 | 1.615474 | 4.199166 | 8.147992 | 5.905322 | 0 | 0.65 | 25 | 0 | 5 | 2 | 2 | 4 | 1 | 0 | 1 | 1 | 2 | 0 | 4 | 0 | 5 | 3 | 3 | 2 | 2 | 4 | 0 | 0 | 3.018325 | 5 | 2.42818 | 93.733 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 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 |
1 | C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)[nH]c1=N | 11.622104 | 11.622104 | 0.024225 | 0.024225 | 0.412913 | 17.884615 | 398.554 | 372.346 | 398.144633 | 144 | 0 | 0.21371 | -0.39601 | 0.39601 | 0.21371 | 1.615385 | 2.423077 | 3.038462 | 33.114633 | 10.234571 | 2.172723 | -2.2141 | 2.36439 | -2.257043 | 8.777274 | -0.116493 | 3.131429 | 2.059892 | 686.830715 | 18.940947 | 15.156432 | 16.789425 | 12.545244 | 8.577891 | 10.896823 | 6.08723 | 8.522839 | 4.119647 | 6.811441 | 2.57247 | 5.307965 | -1.29 | 772,223.000088 | 21.015112 | 10.760893 | 6.152568 | 161.08018 | 19.727279 | 11.312111 | 0 | 6.410095 | 0 | 0 | 10.203821 | 4.983979 | 0 | 0 | 21.587796 | 26.689118 | 47.74991 | 12.648723 | 14.637928 | 27.997891 | 5.409284 | 14.867867 | 0 | 45.758662 | 18.966618 | 33.674582 | 0 | 0 | 5.487707 | 0 | 0 | 21.587796 | 51.455073 | 16.076157 | 12.333021 | 37.574058 | 16.799019 | 0 | 0 | 0 | 102.3 | 0 | 9.901065 | 0 | 18.639345 | 23.912644 | 42.21365 | 0 | 39.608286 | 6.923737 | 9.967957 | 10.146147 | 5.628177 | 0 | 21.16196 | 17.380336 | 1.682908 | 1.548628 | 0 | 5.37123 | 4.781956 | 3.278138 | 0.588235 | 26 | 3 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 7 | 3 | 9 | 2 | 10 | 0 | 1 | 1 | 0 | 1 | 8.697745 | 2 | 2.33029 | 104.2122 | 0 | 1 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CNC(=O)c1ccc(C(=O)NC[C@H]2CCCN2CC#N)cn1 | 12.081435 | 12.081435 | 0.209909 | -0.286982 | 0.754907 | 17.727273 | 301.35 | 282.198 | 301.153875 | 116 | 0 | 0.269115 | -0.353775 | 0.353775 | 0.269115 | 1.454545 | 2.272727 | 2.909091 | 16.151625 | 10.168825 | 2.24018 | -2.211833 | 2.152475 | -2.398917 | 5.956397 | 0.093445 | 2.993761 | 1.894615 | 578.590757 | 15.949383 | 12.503072 | 12.503072 | 10.651397 | 7.227277 | 7.227277 | 5.145905 | 5.145905 | 3.756489 | 3.756489 | 2.52843 | 2.52843 | -2.46 | 124,061.459391 | 15.920003 | 7.520402 | 3.798969 | 128.869823 | 10.633577 | 5.693928 | 0 | 0 | 11.814359 | 0 | 19.472963 | 0 | 5.261892 | 0 | 0 | 31.519134 | 25.831113 | 18.177429 | 9.589074 | 11.814359 | 5.261892 | 20.517465 | 0 | 18.883484 | 26.681941 | 29.586957 | 0 | 6.069221 | 10.633577 | 0 | 0 | 0 | 54.42203 | 0 | 11.331113 | 33.688097 | 18.329578 | 0 | 0 | 0 | 98.12 | 0 | 9.589074 | 0 | 23.550128 | 18.652964 | 19.3864 | 19.310883 | 6.066367 | 0 | 26.586687 | 5.261892 | 0 | 0 | 29.512252 | 14.107619 | 0.68752 | -0.509423 | 5.453665 | 3.418671 | 1.802687 | 1.527009 | 0.466667 | 22 | 2 | 7 | 0 | 1 | 1 | 2 | 0 | 1 | 1 | 1 | 0 | 5 | 2 | 7 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 5.442037 | 2 | 0.15898 | 80.1684 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 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 | 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 | C#CCN(Cc1nc(-c2ccccc2C)no1)CC1CC1 | 5.437019 | 5.437019 | 0.623589 | 0.623589 | 0.763541 | 14.333333 | 281.359 | 262.207 | 281.152812 | 108 | 0 | 0.240668 | -0.337548 | 0.337548 | 0.240668 | 1.380952 | 2.190476 | 2.904762 | 16.469493 | 10.098369 | 2.246117 | -2.160744 | 2.2973 | -2.256559 | 5.584005 | 0.240872 | 3.163943 | 1.716777 | 652.049986 | 14.65649 | 12.249525 | 12.249525 | 10.258351 | 7.304079 | 7.304079 | 5.643766 | 5.643766 | 3.741141 | 3.741141 | 2.423236 | 2.423236 | -2.12 | 120,501.93707 | 13.84446 | 6.108267 | 3.502383 | 124.711186 | 4.523095 | 0 | 0 | 11.715128 | 0 | 0 | 4.89991 | 0 | 4.983979 | 6.42335 | 35.342566 | 31.246738 | 12.108208 | 13.089513 | 4.523095 | 0 | 0 | 15.040552 | 5.917906 | 26.310137 | 13.089513 | 35.719644 | 0 | 23.73164 | 0 | 0 | 0 | 0 | 28.130064 | 6.544756 | 25.185427 | 24.295819 | 28.788563 | 0 | 11.387856 | 0 | 42.16 | 0 | 0 | 0 | 0 | 24.804641 | 23.589565 | 12.841643 | 0 | 31.189205 | 20.960986 | 10.946445 | 5.381485 | 0 | 6.704239 | 4.090792 | 2.154171 | 4.771011 | 8.038393 | 8.046869 | 4.313039 | 0 | 0.411765 | 21 | 0 | 4 | 1 | 0 | 1 | 0 | 1 | 1 | 2 | 0 | 0 | 4 | 0 | 4 | 1 | 6 | 1 | 0 | 1 | 0 | 0 | 4.026936 | 3 | 2.89022 | 81.305 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C=CCCNC1CC2(C1)CC(NC(=O)C[C@@H]1CC(=O)NC1=O)C2 | 11.986414 | 11.986414 | 0.111406 | -0.487333 | 0.364872 | 35.391304 | 319.405 | 294.205 | 319.189592 | 126 | 0 | 0.230201 | -0.353311 | 0.353311 | 0.230201 | 1.26087 | 1.956522 | 2.565217 | 16.174593 | 9.517785 | 2.5247 | -2.576935 | 2.554088 | -2.602379 | 6.043787 | -0.130594 | 2.711266 | 1.317518 | 517.176634 | 16.449383 | 13.398107 | 13.398107 | 10.993932 | 8.469258 | 8.469258 | 7.326931 | 7.326931 | 5.361236 | 5.361236 | 4.222699 | 4.222699 | -1.69 | 110,131.61443 | 16.177773 | 6.433289 | 3.63003 | 136.005381 | 10.633577 | 0 | 0 | 17.721539 | 0 | 0 | 19.7004 | 0 | 0 | 6.578936 | 6.07602 | 44.063855 | 24.925325 | 5.917906 | 14.383612 | 17.721539 | 0 | 15.950366 | 11.332897 | 57.029433 | 6.544756 | 12.654956 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 36.349977 | 14.383612 | 11.332897 | 44.945751 | 12.654956 | 0 | 0 | 0 | 87.3 | 5.917906 | 14.383612 | 0 | 36.605023 | 11.456831 | 25.807221 | 12.841643 | 0 | 6.07602 | 22.529301 | 0 | 0 | 0 | 34.570127 | 8.76625 | 0.421123 | -1.193624 | 0.844064 | 7.633043 | 4.709018 | 0 | 0.705882 | 23 | 3 | 6 | 2 | 1 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 4 | 3 | 6 | 1 | 7 | 2 | 1 | 3 | 1 | 0 | 4.525056 | 3 | 0.6323 | 85.3101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 3 | 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 | 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 | C#CCN1CCO[C@@](C)(CNC(=O)C[C@@H](C=C)CC)C1 | 11.902966 | 11.902966 | 0.051526 | -0.360466 | 0.565658 | 24.65 | 278.396 | 252.188 | 278.199428 | 112 | 0 | 0.220189 | -0.370781 | 0.370781 | 0.220189 | 1.7 | 2.45 | 3.05 | 16.504434 | 10.009042 | 2.316742 | -2.39482 | 2.165934 | -2.55152 | 5.759742 | -0.12622 | 2.430246 | 2.406781 | 375.163387 | 15.010225 | 12.652615 | 12.652615 | 9.525317 | 7.217234 | 7.217234 | 5.598031 | 5.598031 | 3.695804 | 3.695804 | 2.380038 | 2.380038 | -1.31 | 22,785.987169 | 16.743505 | 8.083479 | 5.358661 | 122.101937 | 10.053652 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 13.002286 | 18.920192 | 19.262465 | 26.055091 | 18.752689 | 9.5314 | 5.90718 | 0 | 10.216698 | 5.917906 | 32.290168 | 32.785908 | 12.654956 | 0 | 12.343784 | 5.316789 | 0 | 0 | 0 | 49.194048 | 9.5314 | 18.26169 | 26.689118 | 12.654956 | 0 | 0 | 0 | 41.57 | 0 | 4.794537 | 0 | 17.426137 | 26.117216 | 19.510334 | 0 | 0 | 12.999757 | 29.639806 | 11.160213 | 5.80492 | 0 | 14.077812 | 2.964618 | -0.360466 | 2.948381 | 0 | 8.605682 | 11.209053 | 0 | 0.6875 | 20 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 1 | 4 | 1 | 7 | 0 | 1 | 1 | 0 | 0 | 6.767289 | 1 | 1.429 | 81.2347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | Cc1nccnc1CN[C@H](C)Cc1ccc(C#N)cc1 | 8.771433 | 8.771433 | 0.337354 | 0.337354 | 0.902211 | 11.85 | 266.348 | 248.204 | 266.153147 | 102 | 0 | 0.099109 | -0.308256 | 0.308256 | 0.099109 | 1.2 | 1.9 | 2.55 | 14.93121 | 10.054138 | 2.05488 | -2.138677 | 2.068283 | -2.279383 | 5.313884 | 0.537256 | 2.470913 | 1.875096 | 598.619092 | 14.372033 | 11.797306 | 11.797306 | 9.685872 | 6.676853 | 6.676853 | 4.883245 | 4.883245 | 3.225754 | 3.225754 | 2.021923 | 2.021923 | -2.25 | 38,259.612995 | 14.165289 | 6.783058 | 3.871602 | 119.059888 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 5.261892 | 0 | 12.132734 | 37.964482 | 24.980284 | 23.020529 | 0 | 0 | 5.261892 | 15.284746 | 0 | 32.854893 | 0 | 59.173914 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 16.009798 | 12.965578 | 18.25485 | 29.438496 | 36.659155 | 0 | 0 | 0 | 61.6 | 0 | 0 | 0 | 0 | 11.605292 | 24.353434 | 5.563451 | 12.393687 | 31.189205 | 28.277704 | 5.261892 | 0 | 0 | 8.54594 | 12.22074 | 3.869598 | 0 | 10.187489 | 4.346551 | 4.829683 | 0 | 0.3125 | 20 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 4 | 1 | 4 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 4.804199 | 2 | 2.3775 | 77.9317 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O | 11.359938 | 11.359938 | 0.057303 | -0.611667 | 0.711841 | 28.5 | 210.298 | 196.186 | 210.071451 | 76 | 0 | 0.219247 | -0.510043 | 0.510043 | 0.219247 | 1.642857 | 2.214286 | 2.571429 | 32.166837 | 10.023369 | 2.394656 | -2.179108 | 2.431539 | -2.169212 | 8.155619 | -0.107313 | 2.303097 | 3.115191 | 352.299032 | 10.930721 | 8.625517 | 9.442014 | 6.403701 | 4.360253 | 5.17675 | 3.562655 | 4.985645 | 2.261382 | 3.488202 | 1.377624 | 2.507109 | -0.96 | 1,082.455512 | 11.116687 | 3.654006 | 1.774875 | 88.392898 | 5.106527 | 5.759165 | 0 | 5.115277 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 36.065965 | 20.771212 | 5.573105 | 4.747022 | 9.901065 | 16.877162 | 0 | 0 | 0 | 25.518234 | 0 | 35.63635 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 14.968827 | 4.794537 | 0 | 20.771212 | 35.63635 | 0 | 0 | 0 | 37.3 | 4.747022 | 9.901065 | 0 | 10.874442 | 5.573105 | 17.334989 | 0 | 12.999757 | 19.923495 | 6.578936 | 0 | -0.611667 | 1.140602 | 11.359938 | 9.733319 | 1.402465 | 0.160833 | 0 | 3.56113 | 9.003379 | 0 | 0.363636 | 14 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 1 | 3 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 2.90146 | 1 | 2.9828 | 60.2858 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C | 14.054611 | 14.054611 | 0.015761 | -0.779952 | 0.409154 | 52.384615 | 729.908 | 670.436 | 729.408812 | 290 | 0 | 0.17174 | -0.39171 | 0.39171 | 0.17174 | 0.807692 | 1.557692 | 2.384615 | 16.772435 | 9.810406 | 2.684423 | -2.470943 | 2.54223 | -2.613757 | 5.78981 | -0.292364 | 3.794342 | 0.993755 | 1,378.450713 | 35.887812 | 30.81306 | 30.81306 | 25.09562 | 20.172824 | 20.172824 | 17.42664 | 17.42664 | 13.977514 | 13.977514 | 11.279968 | 11.279968 | -1.29 | 752,478,196,483.6351 | 36.3544 | 14.334076 | 6.59007 | 306.857861 | 53.471961 | 36.303077 | 5.787111 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 20.081609 | 62.009866 | 58.09739 | 67.14363 | 52.532831 | 5.783245 | 0 | 0 | 17.56948 | 193.844992 | 13.654554 | 24.30408 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 127.9949 | 47.426304 | 11.835812 | 90.394418 | 24.30408 | 0 | 0 | 0 | 146.39 | 17.995044 | 9.901065 | 0 | 122.460986 | 25.683286 | 56.09196 | 0 | 7.109798 | 0 | 20.081609 | 48.365434 | 60.005923 | 0 | 14.054611 | 10.535423 | 8.011062 | -0.619386 | 0 | 4.851908 | 11.251499 | 1.65896 | 0.875 | 52 | 3 | 12 | 0 | 10 | 10 | 0 | 0 | 0 | 0 | 19 | 12 | 12 | 2 | 12 | 10 | 4 | 0 | 10 | 10 | 1 | 1 | 10.021283 | 10 | 3.438 | 186.2632 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | OCC(S)CS | 8.209491 | 8.209491 | 0.049383 | 0.049383 | 0.4494 | 14.5 | 124.23 | 116.166 | 124.001657 | 38 | 0 | 0.055493 | -0.395203 | 0.395203 | 0.055493 | 1.666667 | 2.166667 | 2.166667 | 32.12051 | 10.514902 | 1.915705 | -1.960959 | 1.925083 | -2.043203 | 7.842897 | 0.301688 | 1.650022 | 2.754185 | 27.974168 | 4.991564 | 3.333205 | 5.122059 | 2.80806 | 1.707151 | 2.856004 | 1.018972 | 2.114417 | 0.421498 | 1.496194 | 0.057735 | 0.173205 | 0.66 | 19.800269 | 6.66 | 3.836678 | 2.874592 | 48.573502 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.257578 | 0 | 0 | 0 | 11.002792 | 6.606882 | 5.106527 | 25.257578 | 0 | 0 | 0 | 5.249938 | 12.359736 | 0 | 0 | 0 | 0 | 0 | 0 | 25.257578 | 22.716201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 11.85682 | 5.752854 | 0 | 0 | 0 | 0 | 25.257578 | 5.106527 | 0 | 7.762731 | 0 | 8.258873 | 0 | 0.638503 | 0 | 0 | 0.11767 | 0 | 1 | 6 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 3 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 4.258713 | 0 | 0.2069 | 33.7128 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | Cc1[nH]ccc1C(=O)NCC[C@@H](Nc1ccc(C#N)cn1)C(C)C | 12.112338 | 12.112338 | 0.062265 | -0.062265 | 0.729437 | 11.791667 | 325.416 | 302.232 | 325.19026 | 126 | 0 | 0.252593 | -0.367019 | 0.367019 | 0.252593 | 1.375 | 2.166667 | 2.708333 | 16.149173 | 10.005849 | 2.150197 | -2.228057 | 2.135026 | -2.327 | 5.947722 | 0.095148 | 3.000674 | 1.878946 | 711.755505 | 17.526733 | 14.258341 | 14.258341 | 11.507239 | 8.05809 | 8.05809 | 6.099687 | 6.099687 | 3.969967 | 3.969967 | 2.442661 | 2.442661 | -2.81 | 274,597.684583 | 17.542399 | 8.157556 | 4.590796 | 141.855611 | 15.617556 | 11.887084 | 0 | 0 | 5.90718 | 0 | 4.794537 | 4.983979 | 5.261892 | 0 | 13.847474 | 37.461566 | 30.674212 | 11.126903 | 4.794537 | 11.725043 | 5.261892 | 15.284746 | 5.917906 | 33.233874 | 11.861545 | 47.413619 | 0 | 6.069221 | 10.633577 | 5.817863 | 0 | 0 | 28.461734 | 0 | 24.172756 | 41.883664 | 30.592788 | 0 | 0 | 0 | 93.6 | 0 | 4.794537 | 0 | 11.949021 | 23.589565 | 17.932612 | 0 | 30.592788 | 6.923737 | 40.51823 | 5.261892 | 0 | 0 | 19.358994 | 15.136246 | 2.084643 | 1.057037 | 7.555099 | 4.101217 | 6.706764 | 0 | 0.388889 | 24 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 1 | 0 | 4 | 3 | 6 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 5.962629 | 2 | 2.8464 | 93.6806 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 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 | COc1ccc(CCCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCC2)c(OC)c1 | 12.117164 | 12.117164 | 0.190671 | -0.917734 | 0.667169 | 15.62963 | 374.437 | 348.229 | 374.184172 | 146 | 0 | 0.30607 | -0.496624 | 0.496624 | 0.30607 | 1.296296 | 2.037037 | 2.592593 | 16.546802 | 9.777151 | 2.394034 | -2.359497 | 2.30717 | -2.547005 | 5.839991 | -0.155215 | 2.640223 | 1.772407 | 721.572523 | 19.863597 | 16.040497 | 16.040497 | 12.924983 | 9.064699 | 9.064699 | 6.700133 | 6.700133 | 4.782306 | 4.782306 | 2.923732 | 2.923732 | -2.75 | 679,300.219625 | 20.560558 | 9.263279 | 5.361845 | 159.140883 | 19.527377 | 17.037949 | 6.103966 | 0 | 5.90718 | 5.969305 | 9.589074 | 0 | 5.261892 | 0 | 6.066367 | 50.657664 | 12.487189 | 20.288816 | 23.799663 | 11.876485 | 5.261892 | 5.316789 | 0 | 57.091559 | 14.219595 | 23.762553 | 0 | 17.568245 | 14.790515 | 0 | 11.499024 | 0 | 37.738972 | 20.746759 | 11.331113 | 44.591297 | 18.199101 | 0 | 0 | 0 | 97.65 | 23.519377 | 9.589074 | 0 | 6.420822 | 37.18231 | 11.984273 | 6.923737 | 20.285962 | 12.132734 | 11.38601 | 19.47248 | 15.692849 | 0 | 24.120393 | 11.845435 | 0.181202 | 0.542021 | 7.672521 | 2.670175 | 1.517335 | 3.174735 | 0.55 | 27 | 1 | 7 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 6 | 1 | 7 | 0 | 9 | 1 | 0 | 1 | 0 | 0 | 7.054007 | 2 | 2.52068 | 98.3757 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I | 11.886772 | 11.886772 | 0.121728 | -0.930787 | 0.403959 | 12.05 | 613.959 | 600.855 | 613.806036 | 110 | 0 | 0.307528 | -0.480985 | 0.480985 | 0.307528 | 1.35 | 1.9 | 2.35 | 126.914741 | 10.126083 | 2.243919 | -2.261698 | 2.358114 | -2.36308 | 14.115514 | -0.140321 | 2.338383 | 3.330355 | 563.368796 | 15.610366 | 10.783975 | 17.25647 | 9.162479 | 5.602542 | 8.83879 | 4.285386 | 7.688516 | 2.709379 | 5.516191 | 1.571272 | 5.524814 | 0.15 | 15,208.845094 | 18.199628 | 7.424119 | 4.084964 | 157.623572 | 15.740105 | 0 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 6.923737 | 73.838979 | 20.608858 | 20.862861 | 14.695602 | 91.023869 | 0 | 0 | 5.917906 | 13.847474 | 17.178334 | 16.776914 | 0 | 0 | 10.633577 | 11.374773 | 0 | 67.772612 | 23.527769 | 9.589074 | 16.628453 | 13.847474 | 6.066367 | 0 | 0 | 0 | 83.63 | 11.887211 | 9.589074 | 0 | 12.451936 | 11.374773 | 10.710547 | 11.823647 | 6.923737 | 6.066367 | 67.772612 | 10.840195 | 2.555567 | 6.364403 | 24.379686 | 9.029274 | 7.299679 | -1.777507 | 1.884248 | 0 | 3.12465 | 0 | 0.333333 | 20 | 3 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 3 | 2 | 8 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 6.75581 | 1 | 3.1562 | 103.8322 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 | 12.894802 | 12.894802 | 0.120801 | -1.699205 | 0.473487 | 33.764706 | 486.566 | 458.342 | 486.1581 | 180 | 0 | 0.335434 | -0.479241 | 0.479241 | 0.335434 | 1.029412 | 1.735294 | 2.441176 | 32.133475 | 9.861788 | 2.540593 | -2.497279 | 2.416764 | -2.698314 | 7.12027 | -0.96321 | 3.252864 | 1.48792 | 1,161.518933 | 24.197942 | 18.755448 | 19.571945 | 16.209033 | 11.391131 | 12.270784 | 9.582938 | 10.499054 | 7.473846 | 8.429298 | 5.522606 | 6.363498 | -2.4 | 55,500,412.27587 | 23.346939 | 8.672719 | 3.726951 | 200.479225 | 25.162973 | 12.207933 | 17.991178 | 6.227901 | 0 | 5.969305 | 9.277568 | 4.794537 | 0 | 11.336786 | 29.838573 | 28.146437 | 24.825916 | 25.014332 | 39.235078 | 28.662441 | 0 | 0 | 0 | 49.906232 | 20.137185 | 62.852504 | 0 | 0 | 0 | 0 | 0 | 11.336786 | 87.442642 | 15.952222 | 0 | 39.203682 | 41.285003 | 0 | 5.573105 | 0 | 124.29 | 36.613072 | 30.015184 | 0 | 10.266276 | 32.351978 | 27.140606 | 16.90989 | 0 | 36.693203 | 6.066367 | 4.736863 | 5.864707 | 1.463546 | 25.22389 | 42.358006 | 5.334906 | -1.254585 | 9.994375 | -5.619613 | 1.093845 | 1.874256 | 0.44 | 34 | 4 | 8 | 1 | 2 | 3 | 0 | 1 | 1 | 2 | 5 | 0 | 7 | 4 | 9 | 3 | 2 | 0 | 2 | 2 | 0 | 0 | 5.955336 | 5 | 1.4214 | 124.2871 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
1 | CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F | 14.519717 | 14.519717 | 0.14416 | -4.819961 | 0.549242 | 15.6875 | 464.444 | 448.316 | 464.09301 | 166 | 0 | 0.417261 | -0.35502 | 0.417261 | 0.35502 | 1.15625 | 1.78125 | 2.3125 | 32.092049 | 10.0162 | 2.504864 | -2.292137 | 2.394228 | -2.440604 | 7.805972 | -0.137399 | 2.897921 | 2.096497 | 1,187.297723 | 24.007707 | 17.042345 | 17.858842 | 14.83879 | 9.159617 | 9.567865 | 7.400287 | 7.765435 | 5.037814 | 5.402963 | 3.421382 | 3.943329 | -3.52 | 7,229,985.281548 | 23.149601 | 7.870337 | 3.665974 | 185.57322 | 10.216698 | 11.356146 | 5.112437 | 0 | 11.814359 | 6.176299 | 14.488984 | 4.390415 | 18.433137 | 0 | 0 | 62.46355 | 12.735058 | 28.446962 | 27.150735 | 40.519442 | 5.261892 | 5.316789 | 0 | 25.562698 | 16.847491 | 58.905778 | 0 | 6.069221 | 15.116608 | 28.936433 | 0 | 12.217873 | 29.513394 | 10.970836 | 17.148334 | 35.332366 | 36.398202 | 0 | 0 | 0 | 76.44 | 40.473707 | 27.150735 | 0 | 22.050661 | 6.066367 | 17.032644 | 50.063379 | 0 | 0 | 5.316789 | 17.479765 | 54.704319 | 5.383431 | 27.092828 | 11.119541 | -3.420282 | -2.145859 | 7.934432 | -4.819961 | 2.97325 | 1.344966 | 0.238095 | 32 | 1 | 6 | 0 | 1 | 1 | 2 | 2 | 0 | 2 | 0 | 0 | 4 | 1 | 11 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 5.693599 | 3 | 3.99248 | 112.5912 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 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 | CC(C)(C)OC(=O)N1CC[C@H]2CN(Cc3c[nH]c4cc(C#N)ccc34)C[C@@H]2C1 | 12.401901 | 12.401901 | 0.18581 | -0.448022 | 0.861627 | 22.857143 | 380.492 | 352.268 | 380.221226 | 148 | 0 | 0.409789 | -0.443689 | 0.443689 | 0.409789 | 1.285714 | 2.071429 | 2.821429 | 16.569954 | 9.88833 | 2.388623 | -2.349618 | 2.331068 | -2.451055 | 5.839028 | 0.013908 | 3.22467 | 1.395128 | 920.740184 | 19.888541 | 16.86488 | 16.86488 | 13.319813 | 10.025989 | 10.025989 | 9.115355 | 9.115355 | 5.818953 | 5.818953 | 4.514759 | 4.514759 | -2.52 | 2,645,429.005598 | 18.825316 | 7.138854 | 3.854942 | 165.60707 | 14.620751 | 5.601051 | 0 | 0 | 0 | 6.09324 | 4.89991 | 4.794537 | 5.261892 | 0 | 6.066367 | 56.724031 | 49.823551 | 11.632673 | 9.5314 | 16.996165 | 5.261892 | 14.783798 | 11.835812 | 39.33784 | 26.179026 | 35.522848 | 0 | 6.069221 | 0 | 4.794537 | 0 | 0 | 52.657114 | 11.281619 | 23.166925 | 38.318936 | 24.395945 | 0 | 10.902925 | 0 | 72.36 | 5.601051 | 4.794537 | 0 | 6.09324 | 17.399264 | 44.661304 | 10.949676 | 0 | 43.870223 | 22.149953 | 9.998755 | 5.551149 | 0 | 20.072737 | 10.250448 | 2.509594 | 1.158102 | 8.005617 | 2.912028 | 10.290325 | 0 | 0.545455 | 28 | 1 | 6 | 0 | 2 | 2 | 1 | 1 | 1 | 2 | 2 | 0 | 4 | 1 | 6 | 3 | 2 | 0 | 2 | 2 | 0 | 0 | 4.799685 | 4 | 3.72838 | 107.6947 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C[C@H](NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCCO1)c1cccc(C#N)c1 | 12.472979 | 12.472979 | 0.001205 | -0.843221 | 0.660249 | 16.612903 | 441.915 | 417.723 | 441.145534 | 162 | 0 | 0.313304 | -0.488702 | 0.488702 | 0.313304 | 1.258065 | 2.096774 | 2.83871 | 35.495692 | 10.057966 | 2.202653 | -2.230028 | 2.286642 | -2.366481 | 6.397003 | -0.136134 | 2.78783 | 1.620712 | 983.027144 | 22.216968 | 17.189858 | 17.945787 | 14.956729 | 10.118612 | 10.496577 | 7.326607 | 7.763042 | 4.958086 | 5.193183 | 3.249485 | 3.421588 | -3.08 | 9,068,979.118256 | 22.601765 | 10.801245 | 6.447544 | 185.842734 | 20.107303 | 12.356394 | 0 | 0 | 0 | 11.814359 | 9.589074 | 0 | 5.261892 | 0 | 23.733674 | 62.081489 | 11.629515 | 29.465866 | 19.0628 | 29.102686 | 5.261892 | 5.316789 | 0 | 38.332009 | 18.530553 | 58.614106 | 0 | 11.818733 | 15.37044 | 5.687386 | 5.749512 | 11.60094 | 31.13209 | 14.325937 | 11.331113 | 43.354946 | 42.464569 | 5.022633 | 0 | 0 | 100.45 | 17.8562 | 9.589074 | 0 | 6.103966 | 35.236747 | 24.825916 | 6.066367 | 43.32194 | 0 | 16.702799 | 26.336557 | 11.489719 | 6.063183 | 24.878048 | 14.618686 | 1.507189 | -1.240542 | 13.265708 | 3.060271 | 2.802183 | 0 | 0.347826 | 31 | 2 | 7 | 0 | 1 | 1 | 2 | 2 | 0 | 2 | 2 | 0 | 5 | 2 | 8 | 1 | 6 | 0 | 1 | 1 | 0 | 0 | 7.875071 | 3 | 3.97548 | 116.8824 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[C@@H](N)Cc1ccccc1 | 5.624427 | 5.624427 | 0.266111 | 0.266111 | 0.654216 | 13 | 135.21 | 122.106 | 135.104799 | 54 | 0 | 0.005086 | -0.327656 | 0.327656 | 0.005086 | 1.3 | 1.9 | 2.4 | 14.592882 | 10.090862 | 1.936975 | -2.024616 | 1.998311 | -2.169657 | 5.148525 | 0.738 | 1.881014 | 2.587287 | 179.179571 | 7.397341 | 6.248559 | 6.248559 | 4.787694 | 3.583169 | 3.583169 | 2.667007 | 2.667007 | 1.400502 | 1.400502 | 0.985878 | 0.985878 | -0.82 | 195.625462 | 7.288932 | 3.373794 | 2.193905 | 61.86612 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.331835 | 18.90801 | 6.041841 | 0 | 0 | 0 | 0 | 0 | 5.733667 | 19.3864 | 0 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 6.041841 | 6.420822 | 0 | 12.487189 | 30.331835 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 6.041841 | 0 | 6.420822 | 5.563451 | 0 | 25.122838 | 12.132734 | 5.733667 | 0 | 0 | 0 | 0 | 6.941557 | 0 | 10.564554 | 0.973056 | 2.020833 | 0 | 0.333333 | 10 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2.459136 | 1 | 1.5763 | 43.7954 | 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 |
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