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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | NC(=O)N/N=C1\C=Cc2ccccc2C1=O | 11.855113 | 11.855113 | 0.164352 | -0.798557 | 0.682436 | 16 | 215.212 | 206.14 | 215.069477 | 80 | 0 | 0.332086 | -0.350175 | 0.350175 | 0.332086 | 1.25 | 2 | 2.75 | 16.162684 | 9.950634 | 2.180868 | -2.094173 | 2.165304 | -2.277237 | 6.517135 | 0.106102 | 2.282489 | 2.345451 | 517.71589 | 11.543606 | 8.305162 | 8.305162 | 7.681541 | 4.632171 | 4.632171 | 3.222806 | 3.222806 | 2.145362 | 2.145362 | 1.434865 | 1.434865 | -2.43 | 4,998.650692 | 10.100231 | 3.976797 | 1.83105 | 91.638935 | 5.733667 | 5.711685 | 0 | 5.783245 | 0 | 6.031115 | 4.794537 | 10.220329 | 5.101408 | 0 | 30.341488 | 11.639472 | 5.563451 | 0 | 9.589074 | 23.602065 | 0 | 5.425791 | 10.835075 | 0 | 0 | 41.468391 | 0 | 0 | 11.159459 | 4.794537 | 0 | 0 | 17.526044 | 0 | 0 | 15.92144 | 35.442896 | 0 | 6.07602 | 0 | 84.55 | 6.031115 | 9.589074 | 0 | 11.49493 | 5.563451 | 5.563451 | 0 | 24.284774 | 17.558526 | 5.101408 | 5.733667 | 0 | 0 | 22.31795 | 3.618371 | 8.455991 | -0.229769 | 6.366379 | 3.304411 | 0 | 0 | 0 | 16 | 3 | 5 | 1 | 0 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 3 | 2 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2.51041 | 2 | 0.9204 | 59.9606 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 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 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | C=CCOCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2CC/C=C\CC | 12.097409 | 12.097409 | 0.176465 | 0.176465 | 0.469825 | 26.913043 | 320.477 | 288.221 | 320.246378 | 130 | 0 | 0.219853 | -0.377396 | 0.377396 | 0.219853 | 1.391304 | 2.26087 | 3.043478 | 16.472573 | 9.952011 | 2.454229 | -2.243361 | 2.373022 | -2.435742 | 5.759251 | -0.121874 | 3.077186 | 1.672653 | 408.173793 | 16.493353 | 14.505986 | 14.505986 | 11.25755 | 9.146088 | 9.146088 | 6.581528 | 6.581528 | 4.912064 | 4.912064 | 3.89339 | 3.89339 | -1.13 | 221,625.055517 | 18.212156 | 9.886091 | 5.466634 | 140.502104 | 10.053652 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 6.578936 | 25.151798 | 38.52493 | 37.697982 | 6.606882 | 9.5314 | 5.90718 | 0 | 10.216698 | 0 | 69.995011 | 19.75852 | 24.806996 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 48.691132 | 9.5314 | 0 | 51.869489 | 24.806996 | 0 | 0 | 0 | 41.57 | 0 | 4.794537 | 0 | 5.90718 | 37.760108 | 32.228043 | 12.841643 | 6.07602 | 0 | 35.871411 | 4.736863 | 5.321001 | 0 | 14.720565 | 3.258429 | 0 | 0.176465 | 1.581242 | 13.500703 | 8.108263 | 0 | 0.736842 | 23 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 3 | 2 | 3 | 1 | 4 | 2 | 11 | 0 | 2 | 2 | 0 | 0 | 7.828132 | 2 | 3.047 | 94.3617 | 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 | 2 | 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=C1N(Cc2ccccc2)[C@H]2[C@@H](C[S+]3CCC[C@@H]23)N1Cc1ccccc1 | 13.371341 | 13.371341 | 0.238756 | 0.238756 | 0.59915 | 29.923077 | 365.522 | 340.322 | 365.168211 | 134 | 0 | 0.321116 | -0.310289 | 0.321116 | 0.310289 | 0.884615 | 1.5 | 2.153846 | 32.216031 | 10.018154 | 2.623477 | -2.240114 | 2.429813 | -2.407203 | 7.976303 | 0.180253 | 3.320066 | 1.446977 | 781.243961 | 17.509861 | 14.959118 | 15.775615 | 12.809663 | 9.624881 | 11.250986 | 7.656443 | 10.078438 | 6.126407 | 9.079991 | 4.963794 | 8.256317 | -1.94 | 2,401,549.598727 | 16.249459 | 6.656293 | 2.712387 | 157.892768 | 9.799819 | 28.839327 | 0 | 0 | 0 | 6.031115 | 0 | 4.794537 | 0 | 0 | 60.663671 | 28.442705 | 19.510334 | 0 | 4.794537 | 16.926095 | 0 | 9.799819 | 0 | 43.264776 | 11.505707 | 71.790574 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 44.670261 | 23.984494 | 0 | 23.968546 | 60.663671 | 0 | 0 | 0 | 23.55 | 0 | 4.794537 | 0 | 6.031115 | 22.978662 | 18.339451 | 35.474253 | 0 | 12.132734 | 58.330756 | 0 | 0 | 0 | 17.746527 | 0.730033 | 2.479162 | 2.600603 | 21.996752 | 2.657812 | 1.495912 | 0.515421 | 0.409091 | 26 | 0 | 3 | 0 | 3 | 3 | 2 | 2 | 0 | 2 | 4 | 0 | 1 | 0 | 4 | 3 | 4 | 0 | 3 | 3 | 0 | 1 | 4.160045 | 5 | 3.6559 | 107.063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | CC(C)[C@@H]1OCCC[C@@H]1CNS(=O)(=O)c1ccc(C#N)c(F)c1 | 13.608884 | 13.608884 | 0.017732 | -3.81123 | 0.892663 | 22.043478 | 340.42 | 319.252 | 340.125692 | 126 | 0 | 0.240178 | -0.377616 | 0.377616 | 0.240178 | 1.478261 | 2.217391 | 2.826087 | 32.233271 | 9.87539 | 2.294477 | -2.340354 | 2.259463 | -2.409075 | 7.891072 | -0.050188 | 2.52738 | 2.090895 | 697.767166 | 17.035169 | 13.2507 | 14.067197 | 10.847372 | 7.657999 | 9.141162 | 6.087086 | 7.854039 | 4.05808 | 5.479323 | 2.874025 | 3.979997 | -1.49 | 114,914.926824 | 17.857503 | 7.386629 | 4.282072 | 136.057291 | 4.736863 | 11.886442 | 0 | 10.023291 | 0 | 0 | 0 | 17.530307 | 5.261892 | 0 | 13.847474 | 42.876557 | 13.151638 | 16.562901 | 17.545075 | 10.023291 | 5.261892 | 4.722095 | 11.835812 | 37.688568 | 13.151638 | 29.579774 | 0 | 6.069221 | 4.722095 | 4.390415 | 0 | 0 | 27.673402 | 14.760154 | 28.984146 | 32.252569 | 23.094585 | 0 | 0 | 0 | 79.19 | 15.840512 | 12.808212 | 0 | 29.025564 | 12.524788 | 18.90801 | 12.132734 | 6.069221 | 13.847474 | 4.722095 | 9.998755 | 46.490947 | 0 | -0.174236 | 8.697827 | -0.176387 | -0.434865 | 4.950834 | 1.817541 | 5.056236 | -3.81123 | 0.5625 | 23 | 1 | 5 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 2 | 0 | 4 | 1 | 7 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 5.735076 | 2 | 2.42688 | 83.6055 | 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 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=C(Cl)CNC[C@@H]1CCC[C@@H]1NC(=O)Cc1ccc(OC)cc1 | 12.252488 | 12.252488 | 0.077611 | 0.077611 | 0.76717 | 20.26087 | 336.863 | 311.663 | 336.160456 | 126 | 0 | 0.224145 | -0.496768 | 0.496768 | 0.224145 | 1.347826 | 2.086957 | 2.73913 | 35.495705 | 10.027974 | 2.275718 | -2.2122 | 2.249486 | -2.412787 | 6.290112 | -0.1209 | 2.945349 | 1.79231 | 530.328052 | 16.65649 | 13.60831 | 14.364239 | 11.079719 | 8.04492 | 8.422884 | 6.038004 | 6.572526 | 4.252539 | 4.38617 | 3.050974 | 3.145466 | -1.52 | 173,304.318039 | 17.827957 | 8.942375 | 5.883007 | 142.793332 | 15.37044 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 36.733431 | 36.455735 | 24.16364 | 13.530619 | 9.5314 | 17.50812 | 0 | 10.633577 | 5.917906 | 31.725127 | 20.19931 | 41.440142 | 0 | 5.749512 | 15.37044 | 0 | 5.749512 | 11.60094 | 32.148331 | 11.215359 | 5.917906 | 24.825916 | 35.87669 | 0 | 0 | 0 | 50.36 | 0 | 4.794537 | 0 | 11.949021 | 23.91577 | 37.120185 | 0 | 7.109798 | 24.265468 | 17.212513 | 16.337803 | 5.127049 | 5.760191 | 12.252488 | 7.088218 | 0.994825 | 1.344095 | 7.862378 | 3.734667 | 5.146078 | 1.634454 | 0.5 | 23 | 2 | 4 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 3 | 2 | 5 | 0 | 8 | 1 | 0 | 1 | 0 | 0 | 6.93149 | 2 | 2.8647 | 93.8324 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | N#Cc1ccc2c(c1)CC[C@H]2NC(=O)CCc1ccc(Cl)c(Cl)c1 | 12.234613 | 12.234613 | 0.016928 | 0.016928 | 0.867357 | 15.625 | 359.256 | 343.128 | 358.063968 | 122 | 0 | 0.220309 | -0.349272 | 0.349272 | 0.220309 | 1.208333 | 2.041667 | 2.791667 | 35.498262 | 10.046943 | 2.23506 | -2.14061 | 2.314412 | -2.268203 | 6.415105 | -0.12134 | 2.976328 | 1.585846 | 826.60188 | 17.104084 | 12.98127 | 14.493128 | 11.562882 | 7.828022 | 8.583951 | 5.932632 | 6.747033 | 4.309807 | 5.048836 | 3.056514 | 3.377202 | -2.02 | 364,451.404593 | 16.824428 | 7.253535 | 3.721152 | 150.747757 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 35.334614 | 60.218288 | 6.420822 | 27.71978 | 4.794537 | 29.10906 | 5.261892 | 5.316789 | 0 | 31.725127 | 0 | 68.697275 | 0 | 6.069221 | 5.316789 | 0 | 0 | 23.20188 | 5.90718 | 17.63618 | 11.331113 | 41.13729 | 36.398202 | 10.045267 | 0 | 0 | 52.89 | 0 | 4.794537 | 0 | 11.949021 | 28.450361 | 29.531998 | 0 | 18.199101 | 18.199101 | 11.38601 | 28.463771 | 0 | 11.887011 | 12.234613 | 13.070282 | 3.936202 | 0.016928 | 13.284464 | 2.792722 | 0 | 0 | 0.263158 | 24 | 1 | 3 | 1 | 0 | 1 | 1 | 2 | 0 | 2 | 1 | 0 | 2 | 1 | 5 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 5.084857 | 3 | 4.60138 | 95.1447 | 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 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | 0 |
0 | COC(=O)C[C@]1(/N=C(/O)c2cnn(C(C)C)c2)CCOC1 | 11.539281 | 11.539281 | 0.089164 | -0.75287 | 0.505096 | 22.761905 | 295.339 | 274.171 | 295.153206 | 116 | 0 | 0.307572 | -0.492995 | 0.492995 | 0.307572 | 1.666667 | 2.428571 | 2.952381 | 16.524476 | 9.948998 | 2.378508 | -2.207401 | 2.280907 | -2.320541 | 5.920267 | -0.141543 | 3.074417 | 2.219249 | 530.076357 | 15.457819 | 12.574077 | 12.574077 | 9.955126 | 6.935528 | 6.935528 | 5.518017 | 5.518017 | 3.515421 | 3.515421 | 2.229547 | 2.229547 | -1.89 | 62,887.191521 | 15.497921 | 6.256538 | 3.604579 | 123.125337 | 14.580253 | 5.538925 | 0 | 5.897745 | 0 | 5.969305 | 9.47634 | 4.992405 | 5.098682 | 0 | 0 | 20.268296 | 18.845566 | 31.897796 | 19.37479 | 11.867051 | 0 | 9.780485 | 4.992405 | 38.269884 | 20.323561 | 17.957139 | 0 | 0 | 0 | 0 | 0 | 0 | 52.616549 | 14.268263 | 0 | 38.29441 | 17.386092 | 0 | 0 | 0 | 85.94 | 5.538925 | 9.901065 | 0 | 24.329713 | 25.198037 | 0 | 7.109798 | 17.07549 | 13.847474 | 10.091087 | 9.473726 | 11.772747 | 0 | 15.870652 | 14.379974 | -0.225239 | -0.494233 | 0.199438 | 3.946419 | 4.798176 | 1.3354 | 0.642857 | 21 | 1 | 7 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 6 | 1 | 7 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 4.617301 | 2 | 1.4908 | 76.5778 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 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 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=CCn1c(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)nnc1C(C)(C)CC#N | 12.479045 | 12.479045 | 0.115092 | -0.496066 | 0.723318 | 21.714286 | 386.5 | 356.26 | 386.243024 | 152 | 0 | 0.41017 | -0.44368 | 0.44368 | 0.41017 | 1.285714 | 2 | 2.535714 | 16.570455 | 9.887613 | 2.479198 | -2.353979 | 2.362571 | -2.504123 | 5.697864 | 0.021388 | 3.260013 | 1.804234 | 800.598411 | 20.68987 | 17.47447 | 17.47447 | 13.069829 | 9.749298 | 9.749298 | 9.270076 | 9.270076 | 5.29474 | 5.29474 | 4.037972 | 4.037972 | -2.56 | 1,581,732.272678 | 20.1814 | 7.116014 | 3.705351 | 166.313292 | 14.536682 | 11.425455 | 0 | 5.948339 | 0 | 6.09324 | 4.5671 | 4.794537 | 5.261892 | 16.776299 | 19.923495 | 27.192033 | 31.470081 | 18.152903 | 9.5314 | 12.041579 | 5.261892 | 19.664373 | 0 | 77.104809 | 17.989423 | 18.47936 | 0 | 6.069221 | 4.89991 | 10.742876 | 0 | 0 | 56.531858 | 16.69661 | 11.331113 | 53.284734 | 12.654956 | 0 | 0 | 0 | 87.28 | 11.016041 | 4.794537 | 0 | 18.176922 | 26.055091 | 18.193565 | 0 | 0 | 50.161715 | 27.74543 | 9.998755 | 7.58913 | 0 | 16.543674 | 18.045953 | -0.894579 | 1.576829 | 2.546752 | 2.834182 | 15.424726 | 0 | 0.7 | 28 | 0 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 1 | 2 | 2 | 7 | 0 | 8 | 3 | 5 | 0 | 2 | 2 | 0 | 0 | 5.128969 | 3 | 2.85338 | 105.954 | 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 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
1 | Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 | 11.949693 | 11.949693 | 0.126633 | -0.603134 | 0.875191 | 38.958333 | 327.468 | 298.236 | 327.219829 | 130 | 0 | 0.115393 | -0.507956 | 0.507956 | 0.115393 | 1.083333 | 1.916667 | 2.708333 | 16.290363 | 9.492673 | 2.627549 | -2.639311 | 2.582172 | -2.723271 | 5.476048 | -0.168856 | 2.526212 | 1.591623 | 655.238872 | 16.363597 | 14.506567 | 14.506567 | 11.622759 | 9.911784 | 9.911784 | 8.816706 | 8.816706 | 7.797729 | 7.797729 | 6.318624 | 6.318624 | -1.06 | 367,619.466099 | 15.214983 | 5.217541 | 1.914825 | 144.230511 | 10.213055 | 5.749512 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 25.328832 | 74.247229 | 18.001588 | 5.601051 | 10.213055 | 0 | 0 | 4.89991 | 5.917906 | 74.845277 | 13.089513 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 39.845369 | 11.835812 | 5.917906 | 62.493476 | 18.199101 | 0 | 0 | 0 | 43.7 | 5.601051 | 10.213055 | 0 | 11.456831 | 5.749512 | 44.566771 | 43.354946 | 0 | 12.132734 | 10.966277 | 0 | 0 | 0 | 2.628168 | 22.024439 | 1.887759 | 1.205835 | 6.169113 | 10.464601 | 2.286752 | 0 | 0.714286 | 24 | 2 | 3 | 3 | 1 | 4 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 2 | 3 | 1 | 2 | 2 | 1 | 3 | 0 | 0 | 3.3077 | 5 | 3.3656 | 94.2256 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C#CCCNC[C@@H]1CN(C(=O)c2ccc(OC)o2)CC[C@@H]1C | 12.487189 | 12.487189 | 0.065903 | -0.065903 | 0.644986 | 21.409091 | 304.39 | 280.198 | 304.178693 | 120 | 0 | 0.289231 | -0.468466 | 0.468466 | 0.289231 | 1.590909 | 2.409091 | 3.090909 | 16.578768 | 9.865349 | 2.298405 | -2.364713 | 2.249191 | -2.458561 | 5.912776 | 0.057296 | 3.012271 | 1.911467 | 532.251513 | 15.949383 | 13.30135 | 13.30135 | 10.651397 | 7.726255 | 7.726255 | 5.758261 | 5.758261 | 4.247155 | 4.247155 | 2.74832 | 2.74832 | -1.93 | 122,623.523796 | 16.440677 | 7.902822 | 4.046997 | 131.548137 | 19.370712 | 0 | 5.760247 | 0 | 11.853487 | 0 | 4.794537 | 0 | 0 | 12.343784 | 6.923737 | 30.867757 | 32.121458 | 7.109798 | 13.948551 | 5.90718 | 0 | 10.216698 | 11.835812 | 19.76538 | 33.288823 | 17.892982 | 0 | 18.290092 | 10.053652 | 0 | 5.946308 | 0 | 44.095913 | 0 | 24.179596 | 30.320165 | 16.549885 | 0 | 0 | 0 | 54.71 | 0 | 4.794537 | 0 | 5.90718 | 23.542367 | 39.020669 | 7.109798 | 12.132734 | 4.89991 | 18.16096 | 15.577364 | 10.354847 | 0 | 14.354056 | 3.375034 | 0 | 4.285004 | 3.331387 | 6.988244 | 5.456703 | 1.521392 | 0.588235 | 22 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 2 | 0 | 4 | 1 | 5 | 2 | 6 | 0 | 1 | 1 | 0 | 0 | 5.905806 | 2 | 1.9993 | 84.7542 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 |
1 | CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@H]1OCCO | 11.944581 | 11.944581 | 0.093746 | -0.554404 | 0.120742 | 20.611111 | 522.676 | 472.276 | 522.340398 | 214 | 0 | 0.305362 | -0.46322 | 0.46322 | 0.305362 | 0.833333 | 1.472222 | 2.138889 | 16.627774 | 10.061627 | 2.435293 | -2.288499 | 2.250031 | -2.453491 | 5.6871 | -0.148734 | 3.2856 | 2.267924 | 507.116569 | 26.271528 | 22.150916 | 22.150916 | 17.671764 | 13.697623 | 13.697623 | 8.996473 | 8.996473 | 6.014914 | 6.014914 | 4.172007 | 4.172007 | -0.85 | 81,784,118.768544 | 33.17845 | 23.280198 | 15.41282 | 216.082467 | 43.74076 | 31.022748 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 58.29031 | 6.420822 | 6.420822 | 59.461938 | 48.535297 | 5.969305 | 0 | 0 | 0 | 95.547819 | 66.06882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 111.773573 | 33.215715 | 0 | 71.131953 | 0 | 0 | 0 | 0 | 133.14 | 24.415866 | 9.901065 | 0 | 72.038125 | 6.420822 | 19.262465 | 38.52493 | 0 | 0 | 6.923737 | 38.634233 | 33.834058 | 0 | 11.944581 | 27.383322 | 0 | -0.212876 | 0 | 9.174966 | 2.875949 | 0 | 0.961538 | 36 | 3 | 10 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 10 | 3 | 10 | 1 | 25 | 0 | 1 | 1 | 0 | 0 | 21.45558 | 1 | 1.9984 | 133.8394 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C)Cn1c(Cc2ncccc2C)nnc1N1Cc2ccc(O)cc2C1 | 9.750738 | 9.750738 | 0.296592 | 0.296592 | 0.705882 | 13.037037 | 361.449 | 338.265 | 361.19026 | 138 | 0 | 0.227661 | -0.507955 | 0.507955 | 0.227661 | 1.185185 | 2 | 2.777778 | 16.254718 | 10.119727 | 2.251205 | -2.185894 | 2.300655 | -2.206399 | 5.465449 | 0.474391 | 3.199585 | 1.666168 | 1,007.55661 | 18.965891 | 15.682917 | 15.682917 | 13.00804 | 9.036826 | 9.036826 | 7.212326 | 7.212326 | 4.874414 | 4.874414 | 3.498021 | 3.498021 | -3.15 | 2,002,072.8805 | 17.273177 | 6.869616 | 3.425523 | 158.370291 | 10.006437 | 11.573916 | 0 | 5.948339 | 0 | 0 | 9.551078 | 0 | 0 | 10.197364 | 24.284774 | 48.73693 | 25.831113 | 12.11475 | 5.106527 | 5.948339 | 0 | 19.748442 | 0 | 39.902565 | 4.89991 | 76.889406 | 0 | 5.749512 | 4.89991 | 5.948339 | 5.749512 | 0 | 24.854969 | 26.055091 | 6.923737 | 35.132424 | 48.680719 | 0 | 0 | 0 | 67.07 | 0 | 5.106527 | 0 | 0 | 25.259846 | 40.711436 | 5.563451 | 6.066367 | 31.319682 | 44.217391 | 0 | 2.127173 | 0 | 6.687099 | 18.712079 | 5.535382 | 2.010367 | 9.539193 | 2.445258 | 10.276782 | 0 | 0.285714 | 27 | 1 | 6 | 0 | 1 | 1 | 0 | 1 | 2 | 3 | 0 | 0 | 6 | 1 | 6 | 3 | 5 | 0 | 0 | 0 | 0 | 0 | 4.394818 | 4 | 3.37422 | 104.6098 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 9.550614 | 9.550614 | 0.184785 | -0.184785 | 0.788072 | 13.043478 | 324.771 | 311.667 | 324.077789 | 114 | 0 | 0.162988 | -0.388343 | 0.388343 | 0.162988 | 1.086957 | 1.913043 | 2.695652 | 35.495692 | 10.003091 | 2.221796 | -2.128813 | 2.276911 | -2.091485 | 6.311222 | 0.268397 | 2.919547 | 1.9974 | 902.211766 | 15.81119 | 12.147048 | 12.902977 | 11.275188 | 7.218903 | 7.596867 | 5.218311 | 5.654746 | 3.818955 | 4.054052 | 2.807266 | 2.979369 | -2.5 | 343,572.264808 | 14.115211 | 5.60712 | 2.341682 | 137.454291 | 5.106527 | 13.151638 | 11.648809 | 0 | 0 | 0 | 9.559504 | 0 | 0 | 10.197364 | 41.932775 | 18.199101 | 16.149536 | 11.399071 | 5.106527 | 17.312625 | 0 | 14.764463 | 4.992405 | 13.151638 | 0 | 76.329282 | 0 | 5.687386 | 0 | 0 | 0 | 11.60094 | 25.582676 | 13.151638 | 0 | 22.775712 | 53.523341 | 5.022633 | 5.687386 | 0 | 63.3 | 0 | 5.106527 | 0 | 6.606882 | 23.216199 | 22.525974 | 0 | 0 | 53.098036 | 10.197364 | 16.593345 | 1.852284 | 6.212509 | 4.717911 | 18.372002 | 3.646547 | 1.191331 | 15.577591 | 0 | 0.207603 | 0 | 0.117647 | 23 | 1 | 5 | 0 | 1 | 1 | 0 | 2 | 1 | 3 | 0 | 0 | 5 | 1 | 6 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 3.441117 | 4 | 2.764 | 88.0768 | 0 | 1 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 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 | C=CCNC(=O)Nc1ccc(NC(=O)c2cc(C)sn2)cc1 | 11.952271 | 11.952271 | 0.255754 | -0.310524 | 0.741489 | 9.863636 | 316.386 | 300.258 | 316.099397 | 114 | 0 | 0.318982 | -0.33441 | 0.33441 | 0.318982 | 1.227273 | 1.863636 | 2.409091 | 32.137122 | 10.240314 | 2.093289 | -2.073226 | 2.15169 | -2.280494 | 7.053962 | 0.101844 | 2.936786 | 1.925132 | 679.105824 | 15.949383 | 12.050274 | 12.86677 | 10.579719 | 6.587321 | 7.360718 | 4.477977 | 5.487076 | 2.668199 | 3.362017 | 1.64559 | 2.187881 | -2.67 | 107,874.028576 | 15.713829 | 7.370218 | 4.421397 | 131.962279 | 15.950366 | 5.693928 | 0 | 0 | 5.90718 | 6.031115 | 4.794537 | 4.794537 | 4.37354 | 6.578936 | 6.07602 | 48.788059 | 22.796676 | 0 | 9.589074 | 34.845553 | 0 | 9.690329 | 0 | 6.923737 | 17.178334 | 53.557866 | 0 | 0 | 15.950366 | 16.16931 | 0 | 11.532487 | 22.856591 | 0 | 6.923737 | 15.365612 | 42.986791 | 0 | 0 | 0 | 83.12 | 0 | 9.589074 | 0 | 11.938294 | 23.613457 | 4.877147 | 11.532487 | 36.407855 | 6.923737 | 26.902841 | 0 | 4.05361 | 1.286713 | 24.408491 | 8.027573 | 1.657658 | -0.255754 | 8.250138 | 1.595634 | 5.80927 | 0 | 0.133333 | 22 | 3 | 6 | 0 | 0 | 0 | 3 | 1 | 1 | 2 | 0 | 0 | 4 | 3 | 7 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 5.264288 | 2 | 3.01132 | 88.4646 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | C=CCO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc2c(c1)CCN2C | 13.195825 | 13.195825 | 0.017793 | -0.476665 | 0.730904 | 24.285714 | 383.492 | 354.26 | 383.220892 | 150 | 0 | 0.253687 | -0.37404 | 0.37404 | 0.253687 | 1.214286 | 1.928571 | 2.678571 | 16.49085 | 10.061163 | 2.465499 | -2.272754 | 2.341596 | -2.446277 | 5.95486 | -0.14232 | 3.396854 | 1.451179 | 793.231699 | 19.836134 | 16.764692 | 16.764692 | 13.507239 | 10.18968 | 10.18968 | 8.021508 | 8.021508 | 6.386378 | 6.386378 | 4.894802 | 4.894802 | -2.34 | 3,648,095.194552 | 18.997236 | 7.585441 | 3.195417 | 166.279471 | 19.436592 | 6.103966 | 0 | 0 | 11.814359 | 0 | 9.589074 | 0 | 0 | 6.578936 | 6.07602 | 49.948755 | 37.932779 | 18.690564 | 14.325937 | 17.501746 | 0 | 9.799819 | 0 | 44.37385 | 38.188733 | 41.98096 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 73.09065 | 15.952222 | 0 | 35.686821 | 30.854057 | 0 | 0 | 0 | 53.09 | 6.103966 | 9.589074 | 0 | 23.898041 | 19.696395 | 31.370673 | 11.250838 | 12.999757 | 15.866187 | 30.659252 | 4.736863 | 5.514947 | 0 | 32.080842 | 0 | 3.24044 | 0.110486 | 6.272382 | 3.84159 | 8.18705 | 2.085598 | 0.545455 | 28 | 0 | 6 | 0 | 3 | 3 | 2 | 1 | 0 | 1 | 3 | 0 | 4 | 0 | 6 | 3 | 5 | 0 | 2 | 2 | 0 | 0 | 5.146515 | 4 | 2.0854 | 108.5865 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 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(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | 12.840378 | 12.840378 | 0.04976 | 0.04976 | 0.799367 | 25.043478 | 312.413 | 288.221 | 312.183778 | 122 | 0 | 0.242284 | -0.331977 | 0.331977 | 0.242284 | 1.086957 | 1.869565 | 2.695652 | 16.164109 | 9.865301 | 2.393527 | -2.450189 | 2.341617 | -2.562698 | 5.87443 | -0.15162 | 2.612726 | 1.567619 | 621.550557 | 15.81119 | 13.538986 | 13.538986 | 11.237183 | 8.898896 | 8.898896 | 7.105439 | 7.105439 | 5.718236 | 5.718236 | 4.45003 | 4.45003 | -1.84 | 314,436.329784 | 14.733396 | 5.986649 | 2.642452 | 137.000869 | 9.799819 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 43.527933 | 30.389368 | 19.007419 | 12.586597 | 9.589074 | 11.814359 | 0 | 9.799819 | 5.917906 | 44.566771 | 19.634269 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 41.248448 | 16.009896 | 5.917906 | 49.272852 | 24.265468 | 0 | 0 | 0 | 40.62 | 0 | 9.589074 | 0 | 30.318863 | 6.544756 | 38.648865 | 17.547725 | 0 | 15.866187 | 18.199101 | 0 | 0 | 0 | 29.222437 | 0 | 2.557185 | 0.460742 | 8.416704 | 6.455969 | 1.720297 | 0 | 0.578947 | 23 | 0 | 4 | 1 | 2 | 3 | 2 | 1 | 0 | 1 | 1 | 0 | 2 | 0 | 4 | 2 | 1 | 1 | 1 | 2 | 0 | 1 | 3.834942 | 4 | 2.5349 | 87.755 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C1C(O)=C([C@H]2CC[C@@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 12.876205 | 12.876205 | 0.066337 | -0.435162 | 0.762436 | 23.115385 | 366.844 | 347.692 | 366.102272 | 132 | 0 | 0.227983 | -0.503812 | 0.503812 | 0.227983 | 0.769231 | 1.307692 | 1.923077 | 35.495692 | 9.719813 | 2.371368 | -2.312776 | 2.415442 | -2.279277 | 6.301421 | 0.091378 | 2.675783 | 1.557149 | 903.239533 | 18.258784 | 14.243604 | 14.999533 | 12.558551 | 8.929898 | 9.307863 | 7.066213 | 7.502648 | 5.607976 | 5.859952 | 4.210728 | 4.336716 | -2.39 | 1,130,293.62231 | 17.045406 | 6.729773 | 2.864339 | 156.857197 | 5.106527 | 0 | 11.54241 | 5.783245 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 47.999142 | 55.215284 | 21.722641 | 0 | 14.695602 | 23.16743 | 0 | 0 | 5.917906 | 31.601193 | 0 | 81.576194 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 16.673017 | 0 | 5.917906 | 57.880621 | 59.863206 | 5.022633 | 0 | 0 | 54.37 | 5.783245 | 14.695602 | 0 | 17.460316 | 22.617914 | 30.70592 | 5.563451 | 24.265468 | 12.132734 | 12.132734 | 11.60094 | 0 | 5.959059 | 25.336485 | 11.139491 | 2.267986 | -0.636475 | 14.62776 | 3.416805 | 0 | 0 | 0.272727 | 26 | 1 | 3 | 2 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 0 | 3 | 1 | 4 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 4.411989 | 4 | 5.5051 | 100.9088 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C[C@@H]1C(=O)CC[C@@H]1CC(=O)N1CCC(N/C(O)=N/C2CCCCC2)CC1 | 12.518963 | 12.518963 | 0.033427 | 0.033427 | 0.59431 | 29.192308 | 363.502 | 330.238 | 363.252192 | 146 | 0 | 0.28208 | -0.480848 | 0.480848 | 0.28208 | 1.153846 | 1.846154 | 2.461538 | 16.283513 | 9.928587 | 2.336989 | -2.330176 | 2.313352 | -2.467314 | 5.845553 | -0.133209 | 2.948869 | 1.398172 | 534.419496 | 18.518297 | 15.95282 | 15.95282 | 12.524877 | 10.364354 | 10.364354 | 8.301805 | 8.301805 | 6.473753 | 6.473753 | 4.576591 | 4.576591 | -1.59 | 935,805.79998 | 19.179346 | 8.868369 | 4.981638 | 155.977954 | 15.323226 | 5.783245 | 0 | 5.90718 | 6.02168 | 0 | 9.589074 | 4.992405 | 0 | 0 | 26.186202 | 38.022014 | 37.890903 | 6.041841 | 14.695602 | 17.712105 | 0 | 10.216698 | 16.828217 | 83.215635 | 13.089513 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 52.891736 | 9.589074 | 11.835812 | 71.131953 | 4.992405 | 0 | 0 | 0 | 82 | 0 | 14.695602 | 0 | 35.848354 | 31.714401 | 32.104108 | 19.262465 | 0 | 11.823647 | 10.309193 | 0 | 0 | 0 | 30.517987 | 13.233403 | 0 | 0.733474 | 0.506824 | 9.464289 | 3.377356 | 0 | 0.85 | 26 | 2 | 6 | 2 | 1 | 3 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 2 | 6 | 1 | 4 | 2 | 1 | 3 | 0 | 0 | 6.541905 | 3 | 2.819 | 101.1865 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 2 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | 13.547975 | 13.547975 | 0.133686 | -0.867662 | 0.353563 | 20.194444 | 491.544 | 462.312 | 491.205636 | 188 | 0 | 0.336574 | -0.46558 | 0.46558 | 0.336574 | 1.055556 | 1.75 | 2.416667 | 16.62853 | 9.799856 | 2.392033 | -2.304058 | 2.400451 | -2.336434 | 5.995336 | -0.384484 | 3.296166 | 1.598672 | 1,237.079914 | 25.819262 | 20.523197 | 20.523197 | 17.278096 | 11.766012 | 11.766012 | 9.015747 | 9.015747 | 6.551794 | 6.551794 | 4.889767 | 4.889767 | -3.98 | 126,713,326.430442 | 25.123066 | 10.739455 | 5.30708 | 209.084567 | 14.790515 | 6.103966 | 0 | 0 | 5.687386 | 11.938611 | 15.014228 | 9.589074 | 0 | 0 | 42.464569 | 31.395199 | 43.161082 | 29.097224 | 23.986111 | 17.625997 | 0 | 10.216698 | 0 | 38.834925 | 20.19931 | 98.378813 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 48.065108 | 25.607557 | 10.114318 | 37.313105 | 77.137591 | 0 | 0 | 0 | 111.01 | 22.779828 | 19.703393 | 0 | 22.937562 | 29.923108 | 13.089513 | 30.87235 | 19.913841 | 18.199101 | 22.349432 | 9.473726 | 10.933396 | 0 | 39.478299 | 14.517009 | 2.992464 | -2.047126 | 16.044296 | 0.38822 | 5.60005 | 1.260059 | 0.333333 | 36 | 1 | 9 | 0 | 2 | 2 | 0 | 2 | 0 | 2 | 2 | 0 | 8 | 1 | 9 | 2 | 7 | 0 | 1 | 1 | 0 | 0 | 7.494668 | 4 | 3.8203 | 132.6051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)N3N=C(c4ccco4)C[C@@H]3c3ccco3)c2)cc1 | 12.983988 | 12.983988 | 0.220118 | -0.682767 | 0.338125 | 14.694444 | 481.464 | 462.312 | 481.127385 | 178 | 0 | 0.338271 | -0.467059 | 0.467059 | 0.338271 | 1 | 1.805556 | 2.527778 | 16.537986 | 10.075164 | 2.357079 | -2.192378 | 2.329174 | -2.307899 | 6.009549 | -0.136255 | 3.685585 | 1.250108 | 1,433.66763 | 24.907202 | 18.865598 | 18.865598 | 17.601688 | 11.025416 | 11.025416 | 7.839852 | 7.839852 | 5.458695 | 5.458695 | 3.731291 | 3.731291 | -5.1 | 295,012,798.124668 | 22.680363 | 10.029188 | 4.879403 | 205.308114 | 18.308028 | 34.773044 | 6.606882 | 0 | 5.90718 | 5.969305 | 4.794537 | 9.80345 | 10.363299 | 0 | 6.066367 | 66.730038 | 6.420822 | 29.72245 | 27.897102 | 17.58817 | 5.261892 | 5.008913 | 5.101408 | 12.462662 | 6.606882 | 107.970129 | 0 | 17.568245 | 4.736863 | 0 | 11.499024 | 0 | 29.203965 | 9.5314 | 11.331113 | 39.904597 | 99.25844 | 0 | 0 | 0 | 118.27 | 24.525208 | 9.589074 | 0 | 5.563451 | 40.715477 | 0 | 23.601606 | 66.730038 | 6.069221 | 5.101408 | 23.569919 | 21.952793 | 0 | 25.643547 | 14.57357 | 1.322876 | 0.84999 | 21.543961 | 3.454847 | -0.508251 | 0 | 0.111111 | 36 | 0 | 9 | 0 | 1 | 1 | 1 | 2 | 2 | 4 | 1 | 0 | 8 | 0 | 9 | 3 | 7 | 0 | 0 | 0 | 0 | 0 | 6.31849 | 5 | 5.07128 | 126.1125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | 12.88791 | 12.88791 | 0.003802 | -1.359493 | 0.138912 | 12.096774 | 777.088 | 754.912 | 776.854109 | 174 | 0 | 0.253419 | -0.394149 | 0.394149 | 0.253419 | 0.774194 | 1.129032 | 1.419355 | 126.914741 | 10.06244 | 2.300307 | -2.219828 | 2.356375 | -2.423511 | 14.115501 | -0.122694 | 2.722654 | 3.66266 | 776.325159 | 23.877951 | 16.155184 | 22.627679 | 14.529712 | 8.778798 | 12.015045 | 6.303238 | 9.539485 | 3.950697 | 7.186944 | 2.213325 | 6.628989 | -0.38 | 3,037,175.139955 | 28.652658 | 13.356646 | 7.304163 | 218.336602 | 41.483003 | 6.103966 | 0 | 0 | 17.721539 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 74.696349 | 3.570182 | 62.465863 | 39.916249 | 91.181537 | 0 | 10.633577 | 0 | 25.111385 | 31.744316 | 21.83745 | 0 | 0 | 15.950366 | 5.687386 | 0 | 67.772612 | 87.869352 | 4.794537 | 10.710547 | 27.639715 | 0 | 0 | 0 | 0 | 188.45 | 62.336715 | 39.916249 | 0 | 27.524836 | 0 | 0 | 6.923737 | 22.590871 | 45.181741 | 15.950366 | 0 | 0.745923 | 5.408687 | 37.877571 | 53.967503 | 0.115853 | -2.177345 | -1.890152 | -1.359493 | -0.828547 | 0 | 0.470588 | 31 | 8 | 11 | 0 | 0 | 0 | 3 | 1 | 0 | 1 | 1 | 0 | 8 | 8 | 14 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 12.345272 | 1 | -1.0143 | 135.7551 | 0 | 5 | 5 | 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 | 1 | 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 |
0 | CC(=O)N1CCC[C@H](C(=O)Nc2c(C)c(C)nn2-c2ccc(C#N)cc2)C1 | 12.847873 | 12.847873 | 0.00199 | -0.229934 | 0.904845 | 16.666667 | 365.437 | 342.253 | 365.185175 | 140 | 0 | 0.229936 | -0.342144 | 0.342144 | 0.229936 | 1.259259 | 1.962963 | 2.592593 | 16.155157 | 9.968 | 2.280565 | -2.308582 | 2.25059 | -2.425635 | 5.930776 | -0.13203 | 2.961247 | 1.847609 | 907.688669 | 19.551677 | 15.820529 | 15.820529 | 12.901086 | 9.035277 | 9.035277 | 6.922934 | 6.922934 | 5.079797 | 5.079797 | 3.311826 | 3.311826 | -3.14 | 1,336,102.872305 | 18.645149 | 7.621059 | 3.845494 | 158.129583 | 10.216698 | 5.817863 | 0 | 11.814359 | 0 | 0 | 9.589074 | 4.681803 | 10.360573 | 0 | 0 | 50.954586 | 25.576702 | 28.931893 | 9.589074 | 17.632222 | 5.261892 | 14.680394 | 5.917906 | 33.612855 | 18.406301 | 41.086299 | 0 | 11.756608 | 5.316789 | 5.817863 | 0 | 0 | 39.584267 | 9.589074 | 31.096493 | 36.586211 | 24.265468 | 0 | 5.687386 | 0 | 91.02 | 0 | 9.589074 | 0 | 17.732266 | 24.470827 | 29.786409 | 6.923737 | 33.847181 | 13.847474 | 16.484692 | 5.261892 | 1.689771 | 0 | 26.205151 | 16.514376 | 3.05702 | 0.300761 | 9.143969 | 1.586515 | 6.502438 | 0 | 0.4 | 27 | 1 | 7 | 0 | 1 | 1 | 2 | 1 | 1 | 2 | 1 | 0 | 5 | 1 | 7 | 2 | 3 | 0 | 1 | 1 | 0 | 0 | 5.262807 | 3 | 2.55782 | 101.3607 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CN[C@@]1(c2ccccc2Cl)C[C@H](O)CCC1=O | 12.21326 | 12.21326 | 0.095741 | -0.837292 | 0.846095 | 29.352941 | 253.729 | 237.601 | 253.086956 | 92 | 0 | 0.157148 | -0.393016 | 0.393016 | 0.157148 | 1.470588 | 2.176471 | 2.823529 | 35.495691 | 9.741815 | 2.436997 | -2.382189 | 2.37156 | -2.521584 | 6.313895 | -0.130341 | 2.33081 | 2.493412 | 435.182568 | 12.466255 | 9.741498 | 10.497427 | 8.098189 | 5.752259 | 6.130223 | 4.454975 | 4.862176 | 3.482864 | 3.812452 | 2.524058 | 2.821098 | -0.9 | 7,486.562477 | 12.554157 | 4.765053 | 2.10332 | 105.789051 | 10.423316 | 5.538925 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 29.800041 | 25.098312 | 17.864277 | 6.103966 | 9.901065 | 17.384185 | 0 | 5.316789 | 0 | 30.905357 | 7.047672 | 34.851553 | 0 | 0 | 5.316789 | 0 | 0 | 11.60094 | 24.041411 | 10.333462 | 0 | 24.825916 | 24.265468 | 5.022633 | 0 | 0 | 49.33 | 11.642892 | 9.901065 | 0 | 5.783245 | 24.285098 | 5.563451 | 0 | 13.114039 | 18.199101 | 5.316789 | 11.60094 | 0 | 6.16504 | 12.21326 | 13.430865 | -0.079961 | 0.095741 | 7.298128 | 0.835986 | 0 | 1.735386 | 0.461538 | 17 | 2 | 3 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 2 | 0 | 3 | 2 | 4 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 3.518895 | 2 | 1.8686 | 67.0545 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | Cc1cc(C)n(CCNc2ccc(C)c(NC(=O)c3cccc(C#N)c3)c2)n1 | 12.532067 | 12.532067 | 0.236119 | -0.236119 | 0.682917 | 10.357143 | 373.46 | 350.276 | 373.19026 | 142 | 0 | 0.255213 | -0.383122 | 0.383122 | 0.255213 | 1.142857 | 1.964286 | 2.678571 | 16.149175 | 10.103212 | 2.092485 | -2.127002 | 2.21049 | -2.1452 | 6.046227 | 0.102195 | 3.010395 | 1.660813 | 1,045.320944 | 20.095647 | 16.282905 | 16.282905 | 13.456729 | 9.131477 | 9.131477 | 6.753452 | 6.753452 | 4.495717 | 4.495717 | 2.998544 | 2.998544 | -3.59 | 2,234,056.330858 | 19.179346 | 8.400588 | 4.570201 | 164.361246 | 10.633577 | 0 | 0 | 0 | 5.90718 | 0 | 9.47634 | 0 | 10.360573 | 0 | 12.132734 | 62.732866 | 29.176908 | 23.871357 | 4.794537 | 17.281952 | 5.261892 | 9.780485 | 0 | 27.315968 | 17.178334 | 76.609147 | 0 | 6.069221 | 10.633577 | 11.374773 | 0 | 0 | 22.232421 | 6.544756 | 32.102324 | 32.872748 | 48.530937 | 0 | 0 | 0 | 82.74 | 0 | 4.794537 | 0 | 5.90718 | 11.126903 | 41.415593 | 0 | 24.265468 | 43.652116 | 27.867847 | 5.261892 | 1.973604 | 0 | 12.532067 | 19.764161 | 5.698986 | -0.236119 | 16.643515 | 0 | 7.457119 | 0 | 0.227273 | 28 | 2 | 6 | 0 | 0 | 0 | 1 | 2 | 1 | 3 | 0 | 0 | 5 | 2 | 6 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 5.754207 | 3 | 4.04444 | 110.4799 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 3 | 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 | 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[C@H](NC(=O)c1ccsc1)[C@H](C)Nc1ncccc1C#N | 11.996004 | 11.996004 | 0.060569 | -0.105603 | 0.889527 | 13 | 300.387 | 284.259 | 300.104482 | 108 | 0 | 0.251901 | -0.364471 | 0.364471 | 0.251901 | 1.380952 | 2.190476 | 2.857143 | 32.133387 | 10.121659 | 2.169291 | -2.227638 | 2.125263 | -2.429762 | 7.07685 | 0.093732 | 3.016127 | 1.98115 | 647.943271 | 15.242276 | 11.829726 | 12.646223 | 10.113392 | 6.562351 | 7.50516 | 4.718547 | 5.498581 | 3.184684 | 3.867918 | 1.759976 | 2.395934 | -2.39 | 75,915.920846 | 15.007553 | 6.861339 | 3.79864 | 127.191987 | 10.633577 | 11.887084 | 0 | 0 | 5.90718 | 0 | 4.794537 | 4.983979 | 16.598677 | 0 | 0 | 37.426638 | 29.224039 | 5.563451 | 4.794537 | 23.061828 | 5.261892 | 10.300767 | 0 | 25.931156 | 5.316789 | 46.282973 | 0 | 6.069221 | 10.633577 | 5.817863 | 0 | 11.336786 | 22.97484 | 0 | 11.331113 | 29.768915 | 35.15607 | 0 | 0 | 0 | 77.81 | 0 | 4.794537 | 0 | 17.990861 | 16.944766 | 0 | 11.336786 | 24.395945 | 24.6076 | 21.686777 | 5.261892 | 0 | 1.488455 | 16.152304 | 18.82376 | 1.148436 | 0.433389 | 7.138357 | 1.629463 | 3.852502 | 0 | 0.266667 | 21 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 2 | 0 | 5 | 2 | 6 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 4.903424 | 2 | 2.63368 | 83.2839 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | CCOc1cc(/C=C/C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)ccc1O | 12.23311 | 12.23311 | 0.024918 | -0.731508 | 0.726074 | 12.392857 | 378.472 | 352.264 | 378.194343 | 146 | 0 | 0.244788 | -0.504254 | 0.504254 | 0.244788 | 1.25 | 1.928571 | 2.5 | 16.484298 | 9.860836 | 2.160206 | -2.195816 | 2.27164 | -2.254385 | 5.918554 | -0.116369 | 2.660331 | 2.071411 | 887.543947 | 20.73384 | 16.691533 | 16.691533 | 13.239732 | 9.187354 | 9.187354 | 7.436217 | 7.436217 | 4.236602 | 4.236602 | 2.633497 | 2.633497 | -3.26 | 1,174,887.13861 | 21.044763 | 9.094594 | 5.617615 | 165.825 | 15.160179 | 6.041841 | 11.499024 | 5.90718 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 51.103047 | 47.237836 | 6.07602 | 12.676103 | 14.637928 | 11.9832 | 5.261892 | 5.316789 | 0 | 39.15178 | 6.606882 | 65.230944 | 0 | 17.568245 | 10.053652 | 0 | 11.499024 | 0 | 17.620589 | 10.209528 | 11.331113 | 50.427144 | 48.54059 | 0 | 6.07602 | 0 | 82.35 | 6.041841 | 15.162956 | 0 | 17.071682 | 17.919845 | 11.126903 | 12.142387 | 18.208754 | 31.189205 | 32.157222 | 4.736863 | 5.329848 | 0 | 12.23311 | 21.856386 | 2.632833 | 0.03063 | 13.918338 | 2.962698 | 8.619491 | 0 | 0.304348 | 28 | 2 | 5 | 0 | 0 | 0 | 1 | 2 | 0 | 2 | 1 | 0 | 4 | 2 | 5 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 6.835485 | 2 | 4.48268 | 109.9485 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=CCn1cccc1C(=O)N1CC[C@H]2CN(CC(=O)NC)C[C@H]21 | 12.904387 | 12.904387 | 0.030286 | 0.030286 | 0.808034 | 23.782609 | 316.405 | 292.213 | 316.189926 | 124 | 0 | 0.270289 | -0.358063 | 0.358063 | 0.270289 | 1.434783 | 2.26087 | 3 | 16.155613 | 10.051555 | 2.435182 | -2.249751 | 2.319537 | -2.414902 | 5.929625 | -0.121109 | 3.217803 | 1.693455 | 609.489468 | 16.396977 | 13.571986 | 13.571986 | 11.13456 | 8.136468 | 8.136468 | 6.316373 | 6.316373 | 4.904604 | 4.904604 | 3.765988 | 3.765988 | -2.08 | 262,022.481399 | 15.801966 | 6.579789 | 3.033623 | 136.286091 | 14.783798 | 5.693928 | 0 | 5.90718 | 5.90718 | 0 | 14.488984 | 0 | 0 | 6.578936 | 6.07602 | 24.471462 | 45.465382 | 6.544756 | 9.589074 | 11.814359 | 0 | 19.683708 | 5.917906 | 19.007419 | 33.226698 | 36.678461 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 65.449817 | 11.339294 | 5.917906 | 16.909287 | 30.984533 | 0 | 0 | 0 | 57.58 | 0 | 9.589074 | 0 | 17.8562 | 19.007419 | 31.749019 | 0 | 13.123692 | 27.796587 | 16.795634 | 0 | 1.930465 | 0 | 28.603261 | 2.661542 | 0.717872 | 0.597477 | 3.992581 | 4.724257 | 7.283632 | 1.65558 | 0.529412 | 23 | 1 | 6 | 0 | 2 | 2 | 2 | 0 | 1 | 1 | 2 | 0 | 4 | 1 | 6 | 3 | 5 | 0 | 2 | 2 | 0 | 0 | 4.520591 | 3 | 0.5664 | 88.0672 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C#CCCNC1(CNC(=O)C2CCN(CC#C)CC2)CCCCC1 | 12.547417 | 12.547417 | 0.036638 | 0.036638 | 0.552559 | 21.583333 | 329.488 | 298.24 | 329.246713 | 132 | 0 | 0.222773 | -0.354009 | 0.354009 | 0.222773 | 1.125 | 1.833333 | 2.458333 | 16.149794 | 9.808969 | 2.326353 | -2.389325 | 2.277371 | -2.554459 | 5.783921 | -0.126358 | 2.617689 | 1.794664 | 474.092879 | 17.252866 | 14.779901 | 14.779901 | 11.6886 | 9.310203 | 9.310203 | 7.194241 | 7.194241 | 5.454268 | 5.454268 | 3.927453 | 3.927453 | -1.49 | 276,009.134824 | 18.843044 | 9.720471 | 5.548634 | 146.68102 | 10.633577 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 18.767134 | 25.182899 | 38.772799 | 30.967166 | 6.544756 | 4.794537 | 5.90718 | 0 | 15.533487 | 5.917906 | 56.905498 | 32.723782 | 0 | 0 | 24.687568 | 10.633577 | 0 | 0 | 0 | 49.069797 | 4.794537 | 30.605474 | 51.366573 | 0 | 0 | 0 | 0 | 44.37 | 0 | 4.794537 | 0 | 17.364011 | 6.544756 | 58.283134 | 19.262465 | 0 | 0 | 27.374356 | 12.8467 | 0 | 0 | 14.791248 | 6.855256 | 0.036638 | 5.706474 | 0 | 19.267061 | 4.093322 | 0 | 0.75 | 24 | 2 | 4 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 1 | 7 | 1 | 1 | 2 | 0 | 0 | 7.631803 | 2 | 1.7636 | 98.2754 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 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 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O | 10.269176 | 10.269176 | 0.228511 | -1.068858 | 0.336025 | 14.714286 | 240.306 | 228.21 | 240.023849 | 82 | 0 | 0.320865 | -0.480063 | 0.480063 | 0.320865 | 1 | 1.285714 | 1.5 | 33.114601 | 10.376039 | 2.136715 | -2.065808 | 2.215078 | -2.330949 | 8.76307 | -0.138416 | 2.105692 | 3.468179 | 192.008185 | 11.137828 | 7.251035 | 8.884028 | 6.447265 | 3.659992 | 6.148026 | 2.458497 | 5.010782 | 1.212928 | 3.68649 | 0.385411 | 2.613236 | -0.44 | 819.113997 | 13.56 | 6.93244 | 6.080831 | 88.801437 | 21.68039 | 12.083682 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 21.587796 | 0 | 11.505707 | 0 | 19.802129 | 33.526407 | 0 | 0 | 11.467335 | 12.083682 | 11.505707 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 21.587796 | 45.741054 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 126.64 | 24.022292 | 9.589074 | 0 | 11.505707 | 0 | 0 | 21.587796 | 0 | 0 | 0 | 21.68039 | 0 | 0 | 20.538353 | 16.824682 | 10.423766 | -1.680695 | -1.845273 | 0 | 0 | 2.405833 | 0.666667 | 14 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 4 | 8 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 6.714563 | 0 | -0.8084 | 56.1384 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CN(C1CN(C(F)(F)c2cc(Cl)ncc2C#N)C1)[C@@H]1CCOC1 | 14.68777 | 14.68777 | 0.045397 | -3.234961 | 0.619043 | 23.043478 | 342.777 | 325.641 | 342.105895 | 124 | 0 | 0.332873 | -0.379761 | 0.379761 | 0.332873 | 1.478261 | 2.217391 | 2.826087 | 35.495697 | 10.004034 | 2.489472 | -2.482927 | 2.388201 | -2.640655 | 6.290015 | -0.202261 | 2.990671 | 1.705112 | 624.393158 | 16.61252 | 12.675931 | 13.43186 | 10.929889 | 7.418402 | 7.796366 | 5.947348 | 6.334597 | 4.63211 | 4.838809 | 3.021794 | 3.179698 | -1.33 | 156,741.046151 | 16.525072 | 6.285546 | 3.04163 | 137.948939 | 4.736863 | 11.222331 | 0 | 0 | 0 | 6.046464 | 4.89991 | 9.883888 | 14.042722 | 0 | 11.60094 | 19.534861 | 37.97692 | 17.733785 | 13.517693 | 11.60094 | 5.261892 | 14.783798 | 0 | 24.550967 | 33.350949 | 28.543223 | 0 | 6.069221 | 0 | 8.78083 | 0 | 11.60094 | 60.218428 | 10.783327 | 11.331113 | 17.547725 | 12.263211 | 5.15311 | 0 | 0 | 52.39 | 6.046464 | 8.78083 | 0 | 35.411366 | 12.648723 | 30.190824 | 0 | 6.069221 | 7.047672 | 9.883888 | 21.599694 | 34.718336 | 5.716454 | 6.873074 | 8.976467 | -0.536389 | 0 | -0.05001 | 2.020608 | 1.861311 | 1.947926 | 0.6 | 23 | 0 | 5 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 5 | 0 | 8 | 3 | 4 | 0 | 2 | 2 | 0 | 0 | 4.516047 | 3 | 2.06088 | 80.204 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 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 | N#Cc1ccc(C2CCC(N3CCC4(CCOC4=O)CC3)CC2)cc1 | 12.018801 | 12.018801 | 0.052476 | -0.156558 | 0.773078 | 29.32 | 338.451 | 312.243 | 338.199428 | 132 | 0 | 0.311799 | -0.465225 | 0.465225 | 0.311799 | 1.04 | 1.72 | 2.28 | 16.540711 | 9.753162 | 2.466862 | -2.426835 | 2.42276 | -2.47225 | 5.782999 | -0.148364 | 3.025045 | 1.303313 | 660.131619 | 17.27781 | 14.746093 | 14.746093 | 12.199439 | 9.61488 | 9.61488 | 7.941477 | 7.941477 | 6.726214 | 6.726214 | 4.969693 | 4.969693 | -1.86 | 959,108.718247 | 16.599975 | 6.801837 | 3.180193 | 149.315522 | 9.636773 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 5.261892 | 0 | 12.132734 | 81.649356 | 6.041841 | 23.654545 | 9.5314 | 5.969305 | 5.261892 | 4.89991 | 5.41499 | 56.905498 | 19.696395 | 35.392371 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 36.607451 | 9.5314 | 16.746103 | 61.99056 | 24.265468 | 0 | 0 | 0 | 53.33 | 0 | 4.794537 | 0 | 11.384296 | 18.566629 | 37.915429 | 31.246738 | 0 | 12.132734 | 23.101865 | 9.998755 | 5.228869 | 0 | 14.635715 | 8.926236 | 1.962766 | 0.682046 | 10.985262 | 7.790284 | 2.705489 | 0 | 0.619048 | 25 | 0 | 4 | 1 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 4 | 0 | 4 | 2 | 2 | 1 | 2 | 3 | 1 | 0 | 4.516413 | 4 | 3.61358 | 94.97 | 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 | 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 | 1 | 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 |
1 | O=c1[nH]c(=O)n(C2CCCO2)cc1F | 12.853593 | 12.853593 | 0.450139 | -0.996068 | 0.692713 | 21.357143 | 200.169 | 191.097 | 200.05972 | 76 | 0 | 0.330121 | -0.357865 | 0.357865 | 0.330121 | 1.571429 | 2.357143 | 3 | 19.142225 | 10.319262 | 2.189919 | -2.110838 | 2.198158 | -2.330709 | 4.883017 | 0.051672 | 2.636033 | 2.471699 | 444.634993 | 10.129392 | 7.325944 | 7.325944 | 6.681541 | 4.308536 | 4.308536 | 3.111253 | 3.111253 | 2.140227 | 2.140227 | 1.454703 | 1.454703 | -1.43 | 2,343.433741 | 9.137814 | 3.375217 | 1.480599 | 78.136733 | 4.736863 | 6.227901 | 0 | 5.817221 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 4.390415 | 0 | 0 | 12.841643 | 6.606882 | 6.196844 | 9.127278 | 0 | 0 | 9.551078 | 0 | 19.069544 | 6.606882 | 32.852149 | 0 | 0 | 11.24901 | 4.390415 | 0 | 0 | 16.15796 | 4.736863 | 5.817221 | 19.069544 | 15.785918 | 0 | 0 | 0 | 64.09 | 23.294132 | 13.979489 | 0 | 0 | 13.027704 | 17.184765 | 0 | 0 | 4.983979 | 0 | 4.736863 | 19.115683 | 0 | 23.843002 | 0 | -1.631901 | -0.97213 | 0 | 1.925254 | 0.553425 | 0 | 0.5 | 14 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 4 | 1 | 6 | 2 | 1 | 0 | 1 | 1 | 0 | 1 | 2.203007 | 2 | -0.0153 | 45.5037 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=C(C)Cn1c(Cc2cnn(C)c2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 | 5.521948 | 5.521948 | 0.698799 | 0.698799 | 0.670427 | 20.785714 | 385.516 | 354.268 | 385.259009 | 152 | 0 | 0.227141 | -0.381099 | 0.381099 | 0.227141 | 1.25 | 2.071429 | 2.714286 | 16.479371 | 10.090336 | 2.255436 | -2.358284 | 2.20628 | -2.483094 | 5.336273 | 0.16365 | 3.395879 | 1.436792 | 797.33622 | 19.509861 | 17.048969 | 17.048969 | 13.58052 | 10.172671 | 10.172671 | 8.175781 | 8.175781 | 5.552009 | 5.552009 | 4.091117 | 4.091117 | -2.19 | 3,910,707.304521 | 19.140577 | 8.445247 | 4.441991 | 166.328691 | 9.636773 | 5.824404 | 0 | 5.948339 | 0 | 0 | 14.148812 | 0 | 5.098682 | 10.197364 | 12.15204 | 24.825916 | 65.540758 | 12.803726 | 4.736863 | 5.948339 | 0 | 29.444858 | 12.965578 | 26.310137 | 50.837456 | 35.933583 | 0 | 0 | 4.89991 | 5.948339 | 0 | 0 | 75.382404 | 24.750113 | 5.917906 | 24.732415 | 24.545727 | 0 | 0 | 0 | 64.24 | 0 | 0 | 0 | 0 | 5.917906 | 81.812424 | 6.420822 | 0 | 24.123162 | 43.165637 | 4.736863 | 9.563731 | 0 | 4.926773 | 13.337554 | 2.251271 | 2.63146 | 0 | 5.857696 | 13.996267 | 1.935247 | 0.65 | 28 | 0 | 8 | 0 | 2 | 2 | 0 | 0 | 2 | 2 | 1 | 0 | 8 | 0 | 8 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 5.773104 | 4 | 1.337 | 108.429 | 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 | 1 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C1CC[C@H](N2C(=O)C3=C[C@@H]4O[C@@H]4C=C3C2=O)C(=O)N1 | 12.316066 | 12.316066 | 0.124924 | -0.905236 | 0.478091 | 35.2 | 274.232 | 264.152 | 274.058971 | 102 | 0 | 0.261564 | -0.360649 | 0.360649 | 0.261564 | 1.05 | 1.65 | 2.2 | 16.595154 | 10.00253 | 2.510551 | -2.269676 | 2.389987 | -2.537551 | 6.262313 | -0.148934 | 3.127125 | 1.685051 | 611.146956 | 14.016143 | 10.28942 | 10.28942 | 9.558551 | 6.371141 | 6.371141 | 5.173205 | 5.173205 | 3.933695 | 3.933695 | 2.848725 | 2.848725 | -2.28 | 76,946.041598 | 11.538697 | 3.633844 | 1.435006 | 112.785355 | 4.736863 | 18.249774 | 0 | 11.814359 | 11.814359 | 0 | 29.394847 | 0 | 0 | 0 | 0 | 18.572862 | 6.420822 | 11.146209 | 23.915012 | 23.628719 | 0 | 10.216698 | 0 | 31.091417 | 0 | 23.298249 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 46.778402 | 23.915012 | 0 | 12.841643 | 23.298249 | 0 | 0 | 0 | 96.08 | 23.76338 | 19.178149 | 0 | 30.956756 | 11.146209 | 4.89991 | 0 | 12.15204 | 0 | 5.316789 | 4.736863 | 5.227071 | 0 | 48.551668 | 2.158641 | 0.608241 | -1.935703 | -0.905236 | 3.295318 | 0 | 0 | 0.384615 | 20 | 1 | 7 | 1 | 3 | 4 | 4 | 0 | 0 | 0 | 3 | 0 | 5 | 1 | 7 | 3 | 1 | 0 | 3 | 3 | 0 | 0 | 2.096491 | 4 | -1.2058 | 62.8517 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CCOC(=O)[C@H](C)[C@@H](C)NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C | 12.299214 | 12.299214 | 0.142848 | -0.413087 | 0.744054 | 13.037037 | 371.441 | 346.241 | 371.19574 | 144 | 0 | 0.310214 | -0.465716 | 0.465716 | 0.310214 | 1.37037 | 2.074074 | 2.703704 | 16.532935 | 10.025656 | 2.22809 | -2.197132 | 2.179756 | -2.4036 | 5.783597 | -0.147927 | 3.033533 | 2.04969 | 896.862669 | 20.137464 | 16.36697 | 16.36697 | 12.794131 | 8.995553 | 8.995553 | 6.563548 | 6.563548 | 4.728167 | 4.728167 | 2.919131 | 2.919131 | -2.95 | 891,309.56007 | 20.362987 | 8.623381 | 4.423727 | 158.080592 | 10.053652 | 11.632673 | 5.647177 | 5.90718 | 0 | 5.969305 | 9.589074 | 9.499376 | 10.360573 | 0 | 0 | 46.602959 | 23.850518 | 18.721632 | 14.325937 | 17.523662 | 5.261892 | 19.914847 | 5.917906 | 53.50217 | 6.606882 | 28.711603 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 39.123266 | 20.746759 | 31.096493 | 49.706792 | 6.196844 | 0 | 5.647177 | 0 | 109.38 | 5.917906 | 9.589074 | 0 | 24.339147 | 24.238332 | 16.951307 | 6.196844 | 25.286609 | 13.847474 | 21.46867 | 9.998755 | 6.617334 | 0 | 28.533778 | 16.182887 | 3.512658 | -0.876657 | 1.760523 | 2.24954 | 9.35327 | 0 | 0.526316 | 27 | 1 | 8 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 2 | 0 | 7 | 1 | 8 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 6.503622 | 2 | 1.85432 | 98.8987 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 |
1 | O=C(CCBr)N1CCN(C(=O)CCBr)CC1 | 11.585321 | 11.585321 | 0.170801 | 0.170801 | 0.711435 | 16.375 | 356.058 | 339.93 | 353.957852 | 92 | 0 | 0.22303 | -0.339124 | 0.339124 | 0.22303 | 0.8125 | 1.125 | 1.375 | 79.91976 | 10.240985 | 2.224013 | -2.343385 | 2.064611 | -2.502247 | 9.090338 | -0.138579 | 2.297548 | 2.33108 | 227.203584 | 11.966255 | 9.123707 | 12.2957 | 7.685071 | 5.362002 | 7.60494 | 3.639538 | 5.225534 | 2.601795 | 3.394793 | 1.683146 | 2.361526 | -0.1 | 3,905.831839 | 13.962893 | 7.269587 | 4.049472 | 112.595706 | 9.799819 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 31.859888 | 0 | 49.680848 | 0 | 9.589074 | 43.674247 | 0 | 9.799819 | 0 | 12.841643 | 36.839205 | 0 | 0 | 0 | 0 | 0 | 0 | 31.859888 | 58.453384 | 9.589074 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 40.62 | 0 | 9.589074 | 0 | 11.814359 | 49.680848 | 0 | 0 | 0 | 9.799819 | 31.859888 | 0 | 0 | 6.509972 | 26.835669 | 1.405883 | 0 | 0.341603 | 0 | 1.0741 | 2.666107 | 0 | 0.8 | 16 | 0 | 4 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 6.344029 | 1 | 1.2272 | 69.982 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CCN(CC)C(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C(C)=O)c1 | 12.16735 | 12.16735 | 0.064001 | -0.702705 | 0.57406 | 12.407407 | 379.501 | 346.237 | 379.247107 | 152 | 0 | 0.321319 | -0.49008 | 0.49008 | 0.321319 | 1.222222 | 1.851852 | 2.37037 | 16.489979 | 10.095593 | 2.160115 | -2.229881 | 2.2378 | -2.420642 | 5.987965 | 0.094994 | 2.586326 | 2.787158 | 636.604261 | 20.61252 | 17.257 | 17.257 | 12.567899 | 9.337606 | 9.337606 | 7.465296 | 7.465296 | 3.960023 | 3.960023 | 2.390981 | 2.390981 | -2.12 | 438,030.538681 | 22.920193 | 10.275274 | 7.96726 | 161.630974 | 25.376877 | 18.46036 | 5.783245 | 0 | 0 | 6.031115 | 4.794537 | 4.794537 | 0 | 0 | 0 | 59.741524 | 30.860581 | 5.563451 | 19.432465 | 17.501746 | 0 | 10.216698 | 0 | 53.185315 | 31.55794 | 23.762553 | 0 | 5.749512 | 15.37044 | 10.481923 | 5.749512 | 0 | 59.704839 | 0 | 0 | 51.900412 | 18.199101 | 0 | 0 | 0 | 90.9 | 6.103966 | 14.695602 | 0 | 23.960167 | 36.634619 | 0 | 6.923737 | 23.099011 | 34.618686 | 10.633577 | 4.736863 | 5.641273 | 0 | 25.790904 | 16.04374 | 0.790461 | 0.212399 | 4.701077 | -0.702705 | 12.939516 | 0 | 0.6 | 27 | 3 | 7 | 0 | 0 | 0 | 2 | 1 | 0 | 1 | 1 | 0 | 5 | 3 | 7 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 8.722639 | 1 | 2.8907 | 107.6437 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 1 | 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 | 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 | 1 |
0 | CC(C(=O)NCCCNc1cnc(C#N)cn1)=C1CCCC1 | 11.991368 | 11.991368 | 0.050986 | 0.050986 | 0.620214 | 13.545455 | 299.378 | 278.21 | 299.17461 | 116 | 0 | 0.24637 | -0.368729 | 0.368729 | 0.24637 | 1.272727 | 2.045455 | 2.681818 | 16.149205 | 10.084375 | 2.13689 | -2.086003 | 2.261684 | -2.266749 | 5.931228 | -0.117022 | 3.083085 | 1.652789 | 577.548883 | 15.786246 | 12.854337 | 12.854337 | 10.702709 | 7.632906 | 7.632906 | 5.370573 | 5.370573 | 3.789649 | 3.789649 | 2.453742 | 2.453742 | -2.42 | 140,588.660225 | 15.959283 | 8.127809 | 4.552875 | 130.208396 | 10.633577 | 11.887084 | 5.693928 | 5.90718 | 0 | 0 | 4.794537 | 9.967957 | 5.261892 | 0 | 5.573105 | 39.027845 | 18.662617 | 12.393687 | 4.794537 | 11.725043 | 5.261892 | 15.284746 | 0 | 39.027845 | 18.406301 | 29.233824 | 0 | 6.069221 | 10.633577 | 5.817863 | 0 | 0 | 28.96465 | 4.794537 | 11.331113 | 44.721773 | 23.539896 | 0 | 0 | 0 | 90.7 | 0 | 4.794537 | 0 | 5.90718 | 24.601304 | 24.835569 | 30.808435 | 0 | 12.992959 | 20.601534 | 5.261892 | 0 | 0 | 19.992911 | 14.688692 | 2.500128 | 0.684857 | 1.923452 | 8.309944 | 3.233348 | 0 | 0.5 | 22 | 2 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 5 | 2 | 6 | 1 | 6 | 1 | 0 | 1 | 0 | 0 | 5.896091 | 2 | 2.15698 | 84.0314 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 | 13.174098 | 13.174098 | 0.084334 | -4.673597 | 0.06302 | 18.651163 | 685.708 | 663.532 | 685.017557 | 226 | 0 | 0.428874 | -0.476538 | 0.476538 | 0.428874 | 1.302326 | 2.046512 | 2.72093 | 32.195159 | 10.046018 | 2.544383 | -2.487203 | 2.456905 | -2.705597 | 8.069359 | -0.671 | 3.604896 | 1.311961 | 1,687.674057 | 30.888176 | 22.102036 | 26.26245 | 20.445711 | 12.13726 | 17.267923 | 8.727516 | 14.096163 | 5.769485 | 10.539646 | 3.895334 | 8.604013 | -3.39 | 3,089,871,608.277087 | 31.047903 | 12.687218 | 6.898635 | 259.189113 | 25.047728 | 30.767307 | 16.733343 | 16.667648 | 11.814359 | 13.715794 | 19.576279 | 18.910664 | 9.357519 | 23.098671 | 16.917598 | 6.923737 | 45.266725 | 5.693928 | 43.246699 | 82.766439 | 0 | 24.558195 | 12.203385 | 22.679107 | 17.447031 | 46.333064 | 0 | 11.257379 | 14.971183 | 5.131558 | 0 | 54.139531 | 81.405556 | 30.83392 | 0 | 12.748142 | 50.004028 | 0 | 11.257379 | 0 | 220.41 | 42.657552 | 24.055187 | 0 | 29.012738 | 20.777279 | 16.157289 | 34.860556 | 6.923737 | 46.608551 | 24.813998 | 14.624412 | 17.624482 | 4.403027 | 71.853749 | 19.045233 | 1.057638 | -2.839354 | 2.765848 | 3.795888 | 1.699234 | -2.766857 | 0.272727 | 43 | 5 | 16 | 0 | 2 | 2 | 2 | 0 | 3 | 3 | 2 | 0 | 13 | 5 | 21 | 5 | 11 | 0 | 1 | 1 | 0 | 0 | 9.160733 | 5 | 1.2197 | 158.0063 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 6 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
1 | Nc1nc(=O)c2ncn(COCCO)c2[nH]1 | 11.375082 | 11.375082 | 0.029082 | -0.479483 | 0.554386 | 11.0625 | 225.208 | 214.12 | 225.086189 | 86 | 0 | 0.302124 | -0.393979 | 0.393979 | 0.302124 | 1.625 | 2.4375 | 3.1875 | 16.494624 | 10.525512 | 2.07664 | -2.038628 | 2.054424 | -2.126444 | 5.69793 | 0.049882 | 2.621037 | 2.360788 | 546.087625 | 11.543606 | 8.381372 | 8.381372 | 7.719545 | 4.61343 | 4.61343 | 3.099722 | 3.099722 | 1.974778 | 1.974778 | 1.306785 | 1.306785 | -1.93 | 5,884.227751 | 10.583243 | 4.289049 | 1.877231 | 89.695162 | 20.561036 | 12.377994 | 5.516701 | 5.948339 | 0 | 5.559267 | 9.361637 | 4.983979 | 4.983979 | 0 | 0 | 0 | 0 | 19.541084 | 9.84339 | 17.112217 | 0 | 19.519035 | 0 | 6.730817 | 18.947431 | 16.681124 | 0 | 0 | 11.292934 | 5.948339 | 0 | 0 | 37.839327 | 11.46768 | 0 | 0 | 11.121857 | 0 | 11.163878 | 0 | 119.05 | 5.559267 | 4.794537 | 0 | 31.409621 | 5.647177 | 0 | 6.32732 | 4.5671 | 0 | 14.951936 | 15.577058 | 6.678571 | 0 | 21.524023 | 8.558696 | 5.603646 | 0.029082 | 0 | 1.445497 | 0.327151 | 0 | 0.375 | 16 | 4 | 8 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 7 | 3 | 8 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 2.837003 | 2 | -1.3318 | 55.5989 | 0 | 1 | 1 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | O=C(CCN/C(O)=C1/N=CC=CC1=O)Nc1ccccc1C(=O)NCc1ccccc1 | 12.564774 | 12.564774 | 0.005013 | -0.423709 | 0.387802 | 14.129032 | 418.453 | 396.277 | 418.164105 | 158 | 0 | 0.253159 | -0.493186 | 0.493186 | 0.253159 | 0.967742 | 1.709677 | 2.483871 | 16.276347 | 10.123686 | 2.15109 | -2.121843 | 2.154526 | -2.260757 | 6.088167 | -0.115719 | 2.784778 | 1.536072 | 1,058.255972 | 22.053831 | 16.668696 | 16.668696 | 15.041714 | 9.675374 | 9.675374 | 6.637565 | 6.637565 | 4.381178 | 4.381178 | 2.822799 | 2.822799 | -4.2 | 9,990,847.135567 | 21.507465 | 10.540461 | 6.136687 | 178.941532 | 21.056893 | 0 | 5.697039 | 17.573524 | 5.90718 | 0 | 14.383612 | 4.992405 | 0 | 0 | 42.464569 | 29.848226 | 25.724935 | 11.250838 | 19.490139 | 29.499591 | 0 | 10.633577 | 4.992405 | 12.965578 | 11.861545 | 89.456386 | 0 | 0 | 15.950366 | 5.687386 | 0 | 0 | 35.463489 | 16.133831 | 0 | 22.342262 | 83.321888 | 0 | 0 | 0 | 119.89 | 5.783245 | 19.490139 | 0 | 36.360076 | 17.795594 | 5.563451 | 18.366641 | 24.265468 | 30.331835 | 20.942771 | 0 | 0 | 0 | 40.315794 | 18.075608 | 1.591156 | -1.471811 | 16.220255 | 4.151676 | 0.450656 | 0 | 0.130435 | 31 | 4 | 8 | 0 | 1 | 1 | 2 | 2 | 0 | 2 | 0 | 0 | 6 | 4 | 8 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 7.312858 | 3 | 2.4716 | 117.5974 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 1 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C#CCCN1CC([C@H](C)NC(=O)c2cn(C)c3ccc(F)cc23)C1 | 13.528099 | 13.528099 | 0.072594 | -0.334309 | 0.856415 | 16.583333 | 327.403 | 305.227 | 327.174691 | 126 | 0 | 0.253175 | -0.349719 | 0.349719 | 0.253175 | 1.5 | 2.25 | 2.958333 | 19.142144 | 9.91937 | 2.313445 | -2.419453 | 2.232227 | -2.552031 | 6.066417 | 0.068979 | 2.818959 | 1.656858 | 798.780183 | 17.26722 | 14.050519 | 14.050519 | 11.490402 | 8.205602 | 8.205602 | 6.551067 | 6.551067 | 4.819789 | 4.819789 | 3.278896 | 3.278896 | -2.32 | 234,650.135262 | 16.534724 | 6.659514 | 3.151499 | 141.17671 | 14.783798 | 5.817221 | 0 | 0 | 5.90718 | 0 | 4.794537 | 4.390415 | 0 | 12.343784 | 0 | 25.122838 | 62.162278 | 5.563451 | 9.184952 | 16.810105 | 0 | 14.783798 | 12.965578 | 19.3864 | 19.634269 | 35.776617 | 0 | 12.343784 | 5.316789 | 4.390415 | 0 | 0 | 41.050299 | 7.047672 | 24.078911 | 23.702547 | 24.395945 | 0 | 10.902925 | 0 | 37.27 | 0 | 9.184952 | 0 | 17.766241 | 16.867582 | 31.571792 | 12.132734 | 12.263211 | 18.538509 | 16.137133 | 6.42335 | 15.374581 | 0 | 14.896851 | 3.702864 | 1.36173 | 2.58684 | 4.592204 | 7.791094 | 4.836957 | 1.856879 | 0.421053 | 24 | 1 | 4 | 0 | 1 | 1 | 1 | 1 | 1 | 2 | 1 | 0 | 3 | 1 | 5 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 4.588051 | 3 | 2.3908 | 93.1852 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | COC(=O)[C@]1(C)CCN(c2nnc(-c3ccc(C#N)[nH]3)n2Cc2ccccc2)C1 | 12.223824 | 12.223824 | 0.210761 | -0.570585 | 0.672343 | 18.586207 | 390.447 | 368.271 | 390.180424 | 148 | 0 | 0.312887 | -0.468545 | 0.468545 | 0.312887 | 1.275862 | 2.068966 | 2.758621 | 16.525266 | 9.900796 | 2.425772 | -2.226127 | 2.346442 | -2.334816 | 5.776759 | -0.149977 | 3.464608 | 1.723751 | 1,064.534371 | 20.432511 | 16.422444 | 16.422444 | 14.036155 | 9.438848 | 9.438848 | 7.516634 | 7.516634 | 5.396495 | 5.396495 | 3.775128 | 3.775128 | -3.6 | 6,435,329.690262 | 18.748939 | 7.431728 | 3.469868 | 168.287762 | 14.620751 | 11.763149 | 5.824404 | 5.948339 | 0 | 5.969305 | 9.361637 | 0 | 5.261892 | 10.197364 | 30.331835 | 31.040744 | 13.089513 | 24.763472 | 9.5314 | 11.917645 | 5.261892 | 19.748442 | 5.41499 | 19.889315 | 25.09922 | 53.721949 | 0 | 17.587554 | 4.89991 | 5.948339 | 0 | 0 | 45.917057 | 16.076157 | 16.746103 | 24.601938 | 42.464569 | 0 | 11.518332 | 0 | 99.83 | 5.41499 | 4.794537 | 0 | 5.969305 | 43.521763 | 11.257379 | 7.109798 | 6.066367 | 47.889039 | 26.150473 | 9.998755 | 7.012009 | 0 | 17.3735 | 17.979426 | 1.733301 | 1.137955 | 15.709555 | 0.688776 | 3.694576 | 1.420904 | 0.333333 | 29 | 1 | 8 | 0 | 1 | 1 | 0 | 1 | 2 | 3 | 1 | 0 | 7 | 1 | 8 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 4.804725 | 4 | 2.58258 | 107.0207 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 |
0 | CC[C@@H]1CO[C@@H](C)CN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O | 12.682067 | 12.682067 | 0.007927 | -0.730895 | 0.779866 | 24.821429 | 384.436 | 360.244 | 384.179755 | 148 | 0 | 0.328963 | -0.37453 | 0.37453 | 0.328963 | 1.321429 | 2.035714 | 2.678571 | 16.491006 | 10.070999 | 2.392941 | -2.381024 | 2.225298 | -2.511018 | 6.209587 | -0.14414 | 2.990266 | 1.617372 | 801.418868 | 20.258784 | 16.05162 | 16.05162 | 13.439091 | 9.498932 | 9.498932 | 7.125199 | 7.125199 | 5.180063 | 5.180063 | 3.555627 | 3.555627 | -2.92 | 2,189,066.197029 | 19.830934 | 8.398834 | 3.993669 | 163.589151 | 14.953561 | 6.041841 | 0 | 5.90718 | 5.90718 | 6.031115 | 9.589074 | 9.694447 | 5.261892 | 0 | 6.923737 | 44.030849 | 12.965578 | 36.072748 | 19.120475 | 23.53286 | 5.261892 | 10.216698 | 0 | 51.297587 | 18.051548 | 29.82892 | 0 | 6.069221 | 10.216698 | 10.481923 | 0 | 0 | 54.08467 | 14.325937 | 11.331113 | 38.673391 | 24.265468 | 0 | 0 | 0 | 102.74 | 12.072955 | 14.383612 | 0 | 36.80181 | 24.402476 | 11.320731 | 0 | 24.265468 | 24.816605 | 5.316789 | 9.998755 | 5.618539 | 0 | 40.48648 | 11.518678 | 0.853284 | -0.411327 | 7.024649 | 1.231657 | 5.011373 | 0 | 0.5 | 28 | 1 | 8 | 0 | 2 | 2 | 4 | 1 | 0 | 1 | 3 | 0 | 5 | 1 | 8 | 2 | 5 | 0 | 2 | 2 | 0 | 0 | 5.948454 | 3 | 1.78918 | 101.4027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 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 | 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 |
1 | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 | 12.041409 | 12.041409 | 0.048014 | -3.267389 | 0.716703 | 17.076923 | 371.426 | 354.29 | 371.116444 | 134 | 0 | 0.213492 | -0.346035 | 0.346035 | 0.213492 | 1.384615 | 2.192308 | 2.923077 | 32.233383 | 9.890857 | 2.492816 | -2.473353 | 2.353066 | -2.638873 | 7.886259 | 0.071879 | 3.260521 | 1.685278 | 1,103.023545 | 18.363597 | 14.123205 | 14.939701 | 12.48826 | 8.173615 | 9.78278 | 6.363664 | 8.621241 | 4.803633 | 6.578221 | 3.28129 | 4.520449 | -2.77 | 1,034,201.485182 | 16.685205 | 5.894036 | 2.476614 | 149.887805 | 4.983979 | 17.513423 | 0 | 10.023291 | 0 | 0 | 4.681803 | 18.385754 | 14.665789 | 0 | 0 | 12.990104 | 36.432876 | 30.133668 | 8.417797 | 21.056693 | 5.261892 | 29.037636 | 0 | 18.883484 | 18.842366 | 30.984218 | 0 | 17.326601 | 0 | 0 | 0 | 0 | 56.2978 | 15.562216 | 11.331113 | 13.344559 | 30.984218 | 0 | 22.290781 | 0 | 120.56 | 15.562216 | 13.679689 | 0 | 25.263188 | 0 | 22.290781 | 10.632536 | 23.999227 | 12.263211 | 26.119839 | 0 | 27.18854 | 0 | 11.565567 | 14.520169 | 1.635117 | 0.048014 | 4.055353 | 6.971631 | 2.116332 | -3.267389 | 0.375 | 26 | 1 | 9 | 0 | 1 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 7 | 1 | 10 | 4 | 5 | 0 | 1 | 1 | 0 | 0 | 3.782431 | 4 | 1.09568 | 94.3475 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C[C@@H]1C(=NNc2ncccn2)CCCN1Cc1ccccc1 | 4.52631 | 4.52631 | 0.32423 | 0.32423 | 0.8812 | 20.954545 | 295.39 | 274.222 | 295.179696 | 114 | 0 | 0.242907 | -0.291057 | 0.291057 | 0.242907 | 1.181818 | 1.954545 | 2.727273 | 15.360072 | 10.001165 | 2.237167 | -2.339201 | 2.176717 | -2.431261 | 5.898767 | 0.224435 | 2.575109 | 1.655681 | 611.461128 | 15.20046 | 12.813434 | 12.813434 | 10.8265 | 7.701962 | 7.701962 | 5.522944 | 5.522944 | 4.001984 | 4.001984 | 2.738417 | 2.738417 | -2.27 | 163,941.741182 | 14.658286 | 7.133193 | 3.678398 | 130.651711 | 0 | 0 | 0 | 5.948339 | 0 | 0 | 4.89991 | 15.393748 | 5.101408 | 0 | 30.331835 | 37.939955 | 24.980284 | 5.711685 | 0 | 11.660024 | 0 | 14.867867 | 5.101408 | 32.351978 | 11.970548 | 54.355341 | 0 | 0 | 5.425791 | 5.948339 | 0 | 0 | 33.166149 | 6.544756 | 0 | 25.328832 | 53.893297 | 0 | 0 | 0 | 53.41 | 0 | 0 | 0 | 0 | 11.99018 | 31.642841 | 5.563451 | 18.460054 | 0 | 62.650638 | 0 | 0 | 0 | 10.727558 | 4.52631 | 5.472511 | 0.543873 | 12.705025 | 5.572099 | 4.285958 | 0 | 0.352941 | 22 | 1 | 5 | 0 | 1 | 1 | 0 | 1 | 1 | 2 | 1 | 0 | 5 | 1 | 5 | 2 | 4 | 0 | 1 | 1 | 0 | 0 | 4.752745 | 3 | 2.929 | 88.6377 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 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 | 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 |
1 | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 15.102264 | 15.102264 | 0.044521 | -1.309554 | 0.850293 | 20.111111 | 375.4 | 353.224 | 375.159434 | 144 | 0 | 0.340723 | -0.492238 | 0.492238 | 0.340723 | 1.407407 | 2.148148 | 2.740741 | 19.142221 | 10.067472 | 2.315172 | -2.346541 | 2.432861 | -2.492574 | 5.967229 | 0.069451 | 3.457595 | 2.031229 | 983.3042 | 19.292164 | 15.289285 | 15.289285 | 12.917923 | 9.089626 | 9.089626 | 7.253095 | 7.253095 | 5.257984 | 5.257984 | 3.859587 | 3.859587 | -2.61 | 2,352,395.215524 | 17.786405 | 6.525467 | 2.934416 | 154.8865 | 24.627188 | 11.250838 | 11.566733 | 5.42879 | 0 | 5.969305 | 4.794537 | 9.184952 | 0 | 0 | 0 | 25.831748 | 37.914794 | 18.012722 | 19.028343 | 22.559616 | 0 | 9.883888 | 0 | 31.849062 | 31.643976 | 33.867211 | 0 | 5.749512 | 20.382352 | 10.077801 | 5.749512 | 0 | 48.42884 | 0 | 5.817221 | 36.16521 | 17.057748 | 0 | 10.902925 | 0 | 83.8 | 17.215317 | 14.695602 | 4.390415 | 23.033357 | 30.043112 | 25.452767 | 13.306641 | 4.5671 | 11.823647 | 5.316789 | 4.736863 | 22.466326 | 0 | 26.100344 | 12.745231 | -0.237002 | -1.591522 | 1.450927 | 3.143234 | 3.96794 | 1.454524 | 0.473684 | 27 | 2 | 7 | 1 | 1 | 2 | 0 | 1 | 1 | 2 | 1 | 0 | 6 | 2 | 8 | 2 | 4 | 1 | 1 | 2 | 0 | 1 | 4.298689 | 4 | 1.9804 | 99.626 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=CCOCCN1CCN(C(=O)[C@H](F)c2ccccc2)CC1 | 14.263582 | 14.263582 | 0.423847 | -1.566042 | 0.570786 | 17.227273 | 306.381 | 283.197 | 306.174356 | 120 | 0 | 0.261388 | -0.376081 | 0.376081 | 0.261388 | 1.272727 | 1.954545 | 2.590909 | 19.144297 | 10.098681 | 2.276274 | -2.347998 | 2.201077 | -2.497974 | 5.818633 | -0.138221 | 2.58615 | 1.760858 | 472.807099 | 15.786246 | 12.787194 | 12.787194 | 10.719545 | 7.608968 | 7.608968 | 5.303756 | 5.303756 | 3.78056 | 3.78056 | 2.477054 | 2.477054 | -1.72 | 114,080.234645 | 16.647107 | 8.657065 | 4.644961 | 130.710602 | 9.636773 | 0 | 0 | 6.171675 | 5.90718 | 0 | 9.694447 | 4.390415 | 0 | 6.578936 | 36.407855 | 5.563451 | 32.723782 | 13.213764 | 13.921815 | 5.90718 | 0 | 9.799819 | 0 | 6.171675 | 45.937546 | 48.550243 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 61.644545 | 9.5314 | 0 | 11.735127 | 42.986791 | 0 | 0 | 0 | 32.78 | 12.078855 | 9.184952 | 0 | 0 | 31.866728 | 19.634269 | 0 | 35.241398 | 6.066367 | 11.478845 | 4.736863 | 19.619215 | 0 | 16.035762 | 0 | 0.423847 | -0.436336 | 8.603364 | 0.157743 | 8.263071 | 0 | 0.470588 | 22 | 0 | 4 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 3 | 0 | 5 | 1 | 7 | 0 | 1 | 1 | 0 | 0 | 6.550686 | 2 | 2.044 | 84.327 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | 13.0179 | 13.0179 | 0.038311 | -1.115613 | 0.577617 | 28.529412 | 246.194 | 235.106 | 246.0652 | 94 | 0 | 0.330123 | -0.393569 | 0.393569 | 0.330123 | 1.588235 | 2.294118 | 2.882353 | 19.142227 | 10.169822 | 2.34617 | -2.13406 | 2.264921 | -2.335491 | 4.904968 | -0.04617 | 2.645469 | 2.335396 | 524.852878 | 12.576986 | 8.667965 | 8.667965 | 8.024076 | 4.97982 | 4.97982 | 3.758393 | 3.758393 | 2.618683 | 2.618683 | 1.724878 | 1.724878 | -1.51 | 7,965.508655 | 11.960432 | 4.396577 | 2.14138 | 94.090142 | 14.949918 | 12.331868 | 0 | 5.817221 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 4.390415 | 0 | 0 | 0 | 6.420822 | 18.907692 | 19.340333 | 0 | 0 | 9.551078 | 0 | 24.856656 | 6.606882 | 32.852149 | 0 | 0 | 11.24901 | 4.390415 | 0 | 0 | 38.578948 | 4.736863 | 5.817221 | 12.648723 | 15.785918 | 0 | 0 | 0 | 104.55 | 42.108947 | 19.086017 | 0 | 6.420822 | 0 | 10.763943 | 0 | 4.983979 | 0 | 0 | 9.84339 | 19.019619 | 0 | 23.999546 | 18.33426 | -1.934543 | -1.115613 | 0 | -1.898759 | -0.404511 | 0 | 0.555556 | 17 | 3 | 7 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 3 | 0 | 6 | 3 | 8 | 2 | 2 | 0 | 1 | 1 | 0 | 0 | 3.093233 | 2 | -1.6836 | 52.9003 | 0 | 2 | 2 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | Cc1nc[nH]c1C(=O)N1CC[C@H](CNC(=O)C/N=C/c2ccco2)[C@@H]1c1cccnc1 | 13.169082 | 13.169082 | 0.014845 | -0.184426 | 0.568236 | 18.548387 | 420.473 | 396.281 | 420.190989 | 160 | 0 | 0.272226 | -0.463399 | 0.463399 | 0.272226 | 1.387097 | 2.290323 | 3 | 16.332542 | 9.941301 | 2.389277 | -2.282131 | 2.372481 | -2.364765 | 5.93516 | -0.119396 | 3.532795 | 1.431067 | 1,044.407762 | 21.631181 | 17.192879 | 17.192879 | 15.13103 | 10.141059 | 10.141059 | 7.430728 | 7.430728 | 5.410671 | 5.410671 | 3.907757 | 3.907757 | -3.75 | 19,587,304.807367 | 20.519859 | 9.375591 | 4.709793 | 179.16003 | 19.617828 | 17.998932 | 0 | 5.90718 | 5.90718 | 0 | 19.565458 | 4.983979 | 0 | 0 | 6.066367 | 37.107112 | 31.401106 | 30.540852 | 14.006225 | 18.02896 | 0 | 25.168634 | 10.910311 | 19.3864 | 19.634269 | 71.961193 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 57.515075 | 4.794537 | 12.841643 | 39.968755 | 58.659194 | 0 | 0 | 0 | 116.48 | 0 | 9.589074 | 0 | 30.318863 | 30.237616 | 11.984273 | 12.541921 | 37.713321 | 17.032644 | 25.261129 | 4.417151 | 5.161433 | 0 | 42.675793 | 2.948245 | 2.104217 | 0.389378 | 7.168378 | 8.862834 | 2.856387 | 0 | 0.318182 | 31 | 2 | 9 | 0 | 1 | 1 | 2 | 0 | 3 | 3 | 2 | 0 | 6 | 2 | 9 | 4 | 7 | 0 | 1 | 1 | 0 | 0 | 6.205993 | 4 | 2.14482 | 113.6249 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 | 11.323574 | 11.323574 | 0.056319 | -3.524909 | 0.676087 | 10.904762 | 308.315 | 296.219 | 308.046692 | 110 | 0 | 0.272815 | -0.454899 | 0.454899 | 0.272815 | 1.142857 | 1.809524 | 2.380952 | 32.233101 | 10.236534 | 2.147737 | -2.113472 | 2.330399 | -2.10088 | 7.915302 | -0.384467 | 2.398898 | 2.429177 | 759.386017 | 15.457819 | 11.015505 | 11.832002 | 9.849155 | 5.841427 | 7.732838 | 4.226914 | 5.97537 | 2.44238 | 3.033084 | 1.608585 | 2.17669 | -2.61 | 40,099.974691 | 14.791945 | 5.795978 | 4.180172 | 120.930598 | 4.736863 | 5.749512 | 5.749512 | 10.023291 | 5.687386 | 0 | 14.836413 | 8.417797 | 0 | 0 | 18.199101 | 18.199101 | 6.066367 | 22.932834 | 18.077971 | 21.398064 | 0 | 0 | 0 | 0 | 10.977864 | 58.645255 | 0 | 11.499024 | 9.458958 | 11.374773 | 11.499024 | 0 | 19.596877 | 10.023291 | 10.114318 | 0 | 48.530937 | 0 | 0 | 0 | 98.54 | 14.946602 | 18.532115 | 0 | 17.124284 | 5.749512 | 6.255769 | 18.199101 | 30.331835 | 0 | 4.722095 | 4.736863 | 30.422715 | 0 | 10.232193 | 10.813464 | -0.063023 | 0.495717 | 12.220362 | 0.986815 | 0 | -3.524909 | 0.076923 | 21 | 1 | 7 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 5 | 1 | 8 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 4.082561 | 2 | 2.7586 | 78.0789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 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 | N#Cc1cccnc1N1CC[C@](O)(CNC(=O)C2CCOCC2)C1 | 12.202201 | 12.202201 | 0.013218 | -0.994966 | 0.830977 | 24.583333 | 330.388 | 308.212 | 330.169191 | 128 | 0 | 0.222888 | -0.386122 | 0.386122 | 0.222888 | 1.541667 | 2.333333 | 3.083333 | 16.4745 | 9.979017 | 2.377438 | -2.265012 | 2.269993 | -2.467494 | 5.783622 | -0.128473 | 3.026751 | 1.571966 | 638.96798 | 16.993353 | 13.571606 | 13.571606 | 11.611104 | 8.291283 | 8.291283 | 6.48672 | 6.48672 | 4.722691 | 4.722691 | 3.273521 | 3.273521 | -2.17 | 413,006.263381 | 16.679545 | 7.156995 | 3.659994 | 140.790271 | 20.060089 | 17.488135 | 0 | 5.90718 | 0 | 0 | 4.794537 | 4.983979 | 5.261892 | 0 | 0 | 31.395199 | 44.962783 | 5.563451 | 14.637928 | 11.725043 | 5.261892 | 10.300767 | 5.917906 | 24.863516 | 37.747943 | 23.893029 | 0 | 6.069221 | 10.216698 | 5.817863 | 0 | 0 | 54.44677 | 9.5314 | 17.249019 | 24.825916 | 18.329578 | 0 | 0 | 0 | 98.48 | 5.601051 | 15.162956 | 0 | 18.369842 | 44.105413 | 12.841643 | 0 | 18.329578 | 4.89991 | 16.369988 | 4.736863 | 5.263163 | 0 | 18.360982 | 22.803811 | -0.501456 | 0.5493 | 5.561244 | 3.633605 | 2.412684 | 0 | 0.588235 | 24 | 2 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 1 | 1 | 0 | 6 | 2 | 7 | 3 | 4 | 0 | 2 | 2 | 0 | 0 | 4.973976 | 3 | 0.43728 | 87.2845 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 3 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(O)=N1 | 11.00533 | 11.00533 | 0.004116 | -0.480867 | 0.522602 | 14.521739 | 314.257 | 304.177 | 314.065119 | 116 | 0 | 0.313871 | -0.479137 | 0.479137 | 0.313871 | 1.304348 | 2.043478 | 2.652174 | 16.628295 | 10.146716 | 2.211976 | -2.051893 | 2.236133 | -2.218173 | 5.972041 | -0.384431 | 3.114638 | 1.741139 | 821.948102 | 16.396977 | 11.61762 | 11.61762 | 11.024877 | 6.494261 | 6.494261 | 4.613759 | 4.613759 | 3.054376 | 3.054376 | 1.947276 | 1.947276 | -3.49 | 235,566.270329 | 14.447386 | 5.715864 | 3.074511 | 128.86611 | 9.523678 | 18.065251 | 0 | 0 | 11.594566 | 6.02168 | 14.908855 | 5.008913 | 10.093812 | 0 | 0 | 24.265468 | 17.696186 | 11.137912 | 19.241527 | 23.830847 | 0 | 5.008913 | 10.093812 | 0 | 6.544756 | 52.272768 | 0 | 11.323699 | 0 | 5.687386 | 0 | 0 | 39.726968 | 4.794537 | 10.114318 | 5.760247 | 50.909166 | 0 | 11.323699 | 0 | 121.54 | 16.852171 | 20.015383 | 0 | 12.232143 | 17.083946 | 5.008913 | 18.347335 | 24.265468 | 0 | 10.093812 | 4.417151 | 5.539676 | 0 | 24.465804 | 24.897597 | 0.672745 | 0.423982 | 8.79436 | 1.332569 | -0.126734 | 0 | 0.071429 | 23 | 1 | 9 | 0 | 1 | 1 | 1 | 1 | 1 | 2 | 0 | 0 | 6 | 1 | 9 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 3.590404 | 3 | 1.9449 | 80.1692 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C1CCC(C(C[C@@H]2CCCCN2)C2CCCCC2)CC1 | 3.827744 | 3.827744 | 0.858892 | 0.858892 | 0.735407 | 30.75 | 277.496 | 242.216 | 277.27695 | 116 | 0 | 0.006986 | -0.313972 | 0.313972 | 0.006986 | 0.65 | 1.2 | 1.7 | 14.912451 | 9.669244 | 2.327512 | -2.402109 | 2.421706 | -2.389209 | 4.857176 | 0.117964 | 2.55178 | 1.60838 | 238.939815 | 13.62311 | 13.416003 | 13.416003 | 9.932653 | 9.666633 | 9.666633 | 7.842567 | 7.842567 | 6.479716 | 6.479716 | 5.348141 | 5.348141 | -0.04 | 71,858.112512 | 14.878958 | 7.82306 | 3.995017 | 125.840578 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 70.629038 | 43.560939 | 6.041841 | 0 | 0 | 0 | 0 | 5.316789 | 17.753718 | 95.933344 | 6.544756 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 12.586597 | 0 | 17.753718 | 89.891503 | 0 | 0 | 0 | 0 | 12.03 | 0 | 0 | 0 | 0 | 0 | 23.795559 | 70.752973 | 25.683286 | 0 | 5.316789 | 0 | 0 | 0 | 0 | 3.827744 | 0 | 3.219771 | 0.858892 | 21.142482 | 1.284444 | 0 | 1 | 20 | 1 | 1 | 2 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 4 | 2 | 1 | 3 | 0 | 0 | 5.819949 | 3 | 5.2954 | 86.8987 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C(CSc1ccncc1)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12 | 12.285745 | 12.285745 | 0.147517 | -1.249334 | 0.461767 | 22.28 | 381.435 | 366.315 | 381.045313 | 132 | 0 | 0.352217 | -0.47656 | 0.47656 | 0.352217 | 1.4 | 2.12 | 2.76 | 32.167809 | 10.02894 | 2.535172 | -2.48901 | 2.396816 | -2.703644 | 8.000198 | -0.150125 | 2.632468 | 1.607781 | 739.942193 | 17.974327 | 12.915518 | 14.548511 | 12.024076 | 7.356555 | 9.390908 | 5.34201 | 7.495757 | 3.776831 | 6.12849 | 2.6033 | 4.633788 | -2.04 | 422,616.436447 | 17.772454 | 7.46063 | 3.505166 | 151.228157 | 15.529843 | 17.112753 | 0 | 5.90718 | 5.90718 | 5.969305 | 19.472963 | 4.794537 | 0 | 23.52377 | 0 | 17.705839 | 23.042024 | 12.359736 | 24.596666 | 41.307435 | 0 | 15.200677 | 0 | 16.311197 | 18.112589 | 35.796565 | 0 | 0 | 5.316789 | 0 | 0 | 23.52377 | 67.408911 | 14.383612 | 0 | 0 | 40.692049 | 0 | 0 | 0 | 119.83 | 29.899081 | 24.596666 | 0 | 17.357073 | 11.325958 | 9.795393 | 23.52377 | 24.526421 | 0 | 10.300767 | 0 | 0 | 2.654116 | 41.673705 | 20.762593 | 0.132434 | -1.558219 | 2.821258 | 3.259419 | -0.411972 | 0 | 0.333333 | 25 | 3 | 8 | 0 | 2 | 2 | 2 | 0 | 1 | 1 | 2 | 0 | 7 | 3 | 10 | 3 | 6 | 0 | 1 | 1 | 0 | 0 | 5.303748 | 3 | -0.0954 | 91.7313 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=C(C)CN(C)C(=O)Nc1cc(Br)ccc1Br | 11.849007 | 11.849007 | 0.16037 | -0.16037 | 0.801591 | 9.882353 | 362.065 | 347.953 | 359.947287 | 92 | 0 | 0.321406 | -0.323621 | 0.323621 | 0.321406 | 1.470588 | 2.117647 | 2.705882 | 79.919762 | 10.291478 | 2.101038 | -2.18118 | 2.258169 | -2.320557 | 9.105965 | 0.225596 | 2.220242 | 2.734998 | 446.131811 | 12.999636 | 9.757655 | 12.929648 | 7.896755 | 5.014277 | 6.600274 | 3.86749 | 5.637502 | 2.023794 | 3.208547 | 1.280602 | 1.987438 | -0.81 | 4,325.032284 | 14.251767 | 6.211664 | 4.516226 | 118.137766 | 10.216698 | 0 | 0 | 0 | 0 | 6.031115 | 0 | 4.794537 | 0 | 0 | 28.081984 | 41.052782 | 22.537867 | 5.687386 | 4.794537 | 43.578389 | 0 | 4.89991 | 0 | 6.923737 | 18.909217 | 39.29658 | 0 | 0 | 5.316789 | 10.481923 | 0 | 31.859888 | 24.523453 | 0 | 0 | 6.923737 | 39.29658 | 0 | 0 | 0 | 32.34 | 0 | 4.794537 | 0 | 6.031115 | 6.544756 | 20.20593 | 0 | 11.947582 | 25.122838 | 43.755612 | 0 | 1.76049 | 6.750978 | 13.428053 | 2.825162 | 1.674906 | 0 | 5.457071 | 0 | 6.204627 | 1.732046 | 0.25 | 17 | 1 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 5 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 5.207482 | 1 | 4.2514 | 78.3047 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | CN1CCN(CC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)c3cc(C#N)ccc3F)C2)CC1 | 14.212528 | 14.212528 | 0.046735 | -0.659195 | 0.711801 | 26.333333 | 457.55 | 425.294 | 457.248918 | 178 | 0 | 0.253823 | -0.377431 | 0.377431 | 0.253823 | 1.272727 | 2.060606 | 2.818182 | 19.142198 | 9.718401 | 2.468519 | -2.504745 | 2.395346 | -2.608749 | 5.944331 | -0.151573 | 2.835678 | 1.422804 | 927.165038 | 23.424074 | 19.186246 | 19.186246 | 15.897816 | 11.682354 | 11.682354 | 9.497858 | 9.497858 | 7.236577 | 7.236577 | 5.178878 | 5.178878 | -2.54 | 28,593,675.486476 | 23.612584 | 10.160983 | 5.346299 | 193.806935 | 19.853471 | 5.817221 | 0 | 5.90718 | 5.90718 | 0 | 14.488984 | 4.390415 | 5.261892 | 0 | 0 | 44.509238 | 57.835167 | 29.844847 | 18.716352 | 11.814359 | 5.261892 | 20.016518 | 5.41499 | 25.366431 | 66.012605 | 35.143225 | 0 | 6.069221 | 5.316789 | 4.390415 | 0 | 0 | 98.63066 | 9.5314 | 22.563324 | 35.183905 | 18.199101 | 0 | 0 | 0 | 88.91 | 17.139391 | 13.979489 | 0 | 23.138049 | 32.785908 | 51.507858 | 12.132734 | 0 | 10.969131 | 22.16428 | 9.998755 | 20.263517 | 0 | 32.232656 | 11.943775 | -0.303482 | -1.097872 | 5.687907 | 2.360724 | 6.238668 | 2.090773 | 0.625 | 33 | 1 | 8 | 0 | 3 | 3 | 2 | 1 | 0 | 1 | 2 | 0 | 6 | 1 | 9 | 3 | 5 | 0 | 3 | 3 | 0 | 0 | 7.270517 | 4 | 1.07228 | 119.9892 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C=C(C)Cn1c(-c2ncccn2)nnc1N1CCC(c2ccc(F)cc2)CC1 | 13.18464 | 13.18464 | 0.190053 | -0.190053 | 0.631612 | 15 | 378.455 | 355.271 | 378.196823 | 144 | 0 | 0.227416 | -0.34085 | 0.34085 | 0.227416 | 1.107143 | 1.785714 | 2.428571 | 19.142144 | 9.894336 | 2.257222 | -2.326051 | 2.308765 | -2.346687 | 5.487361 | 0.493016 | 3.120507 | 1.553004 | 942.786972 | 19.509861 | 15.922689 | 15.922689 | 13.614194 | 9.469623 | 9.469623 | 7.25213 | 7.25213 | 5.044268 | 5.044268 | 3.672 | 3.672 | -3.09 | 3,805,320.498794 | 18.281558 | 7.878913 | 3.784175 | 163.326183 | 4.89991 | 5.817221 | 5.824404 | 11.772744 | 0 | 0 | 4.5671 | 14.358372 | 0 | 10.197364 | 24.284774 | 49.445839 | 32.027956 | 0 | 4.390415 | 5.948339 | 0 | 24.73242 | 0 | 32.228043 | 17.989423 | 66.258235 | 0 | 11.648809 | 4.89991 | 10.338754 | 0 | 0 | 37.821933 | 6.544756 | 5.817221 | 31.246738 | 54.877563 | 0 | 11.648809 | 0 | 59.73 | 0 | 4.390415 | 0 | 5.817221 | 24.111471 | 37.4526 | 17.696186 | 18.460054 | 23.623571 | 31.644166 | 0 | 15.222226 | 0 | 10.894294 | 8.81187 | 2.210423 | 2.279627 | 8.645759 | 5.386336 | 8.382798 | 0 | 0.333333 | 28 | 0 | 6 | 0 | 1 | 1 | 0 | 1 | 2 | 3 | 0 | 0 | 6 | 0 | 7 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 5.144243 | 4 | 3.8343 | 106.45 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=C[C@@H]1OCC[C@H]1C(=O)N1CC([C@@H](C)NC(=O)c2ccn(C)c2)C1 | 12.519542 | 12.519542 | 0.03869 | -0.16041 | 0.824635 | 25.166667 | 331.416 | 306.216 | 331.189592 | 130 | 0 | 0.252537 | -0.373305 | 0.373305 | 0.252537 | 1.458333 | 2.208333 | 2.833333 | 16.492523 | 9.89188 | 2.408846 | -2.434606 | 2.28174 | -2.585916 | 5.938078 | -0.143088 | 3.131392 | 1.478262 | 633.208431 | 17.26722 | 14.273508 | 14.273508 | 11.490402 | 8.450677 | 8.450677 | 6.797362 | 6.797362 | 5.066713 | 5.066713 | 3.396782 | 3.396782 | -2.08 | 284,443.132036 | 16.766467 | 6.807566 | 3.239035 | 142.004745 | 19.520661 | 0 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 6.578936 | 6.07602 | 19.410926 | 51.097501 | 17.585324 | 14.325937 | 11.814359 | 0 | 14.783798 | 18.883484 | 25.490366 | 19.696395 | 36.678461 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 53.123571 | 16.579072 | 11.835812 | 23.702547 | 31.11501 | 0 | 0 | 0 | 63.57 | 0 | 9.589074 | 0 | 29.878073 | 31.177752 | 6.420822 | 0 | 18.339231 | 29.635262 | 11.895724 | 4.736863 | 7.358197 | 0 | 26.572978 | 3.029315 | 0.660681 | 0.280377 | 1.838466 | 5.968285 | 7.73726 | 1.887776 | 0.555556 | 24 | 1 | 6 | 0 | 2 | 2 | 2 | 0 | 1 | 1 | 3 | 0 | 4 | 1 | 6 | 3 | 5 | 0 | 2 | 2 | 0 | 0 | 4.755785 | 3 | 1.1929 | 90.4552 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | C=CCCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)Cn1c(C)cc(C)nc1=O | 12.252504 | 12.252504 | 0.052516 | -0.354597 | 0.595065 | 25.333333 | 330.432 | 304.224 | 330.205576 | 130 | 0 | 0.347941 | -0.351133 | 0.351133 | 0.347941 | 1.416667 | 2.125 | 2.75 | 16.155601 | 10.250652 | 2.555115 | -2.191974 | 2.449349 | -2.386784 | 5.76315 | -0.12166 | 2.942905 | 1.471408 | 684.749443 | 17.26722 | 14.494636 | 14.494636 | 11.490402 | 8.670159 | 8.670159 | 7.019109 | 7.019109 | 5.128029 | 5.128029 | 3.811666 | 3.811666 | -1.95 | 309,511.196061 | 16.892061 | 6.888185 | 3.585211 | 142.121335 | 10.216698 | 6.544756 | 0 | 5.90718 | 0 | 5.689743 | 9.361637 | 4.794537 | 4.983979 | 6.578936 | 6.07602 | 51.136053 | 30.51921 | 0 | 4.794537 | 5.90718 | 0 | 19.767777 | 11.835812 | 39.275715 | 19.634269 | 40.593459 | 0 | 0 | 11.006532 | 0 | 0 | 0 | 46.034278 | 11.339294 | 25.683286 | 24.229499 | 23.51586 | 0 | 0 | 0 | 67.23 | 0 | 9.589074 | 0 | 24.18352 | 17.52974 | 38.16984 | 4.5671 | 6.923737 | 19.066124 | 21.779613 | 0 | 1.43262 | 0 | 30.543526 | 3.091979 | 1.09861 | 1.057172 | 2.101255 | 4.17754 | 10.663964 | 0 | 0.611111 | 24 | 1 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 1 | 3 | 0 | 5 | 1 | 6 | 2 | 7 | 1 | 1 | 2 | 0 | 0 | 4.848152 | 3 | 0.87274 | 92.7527 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
1 | C[C@@]12Cc3cn[nH]c3C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O | 11.025796 | 11.025796 | 0.145665 | -0.453688 | 0.752491 | 53 | 328.5 | 296.244 | 328.251464 | 132 | 0 | 0.067547 | -0.389603 | 0.389603 | 0.067547 | 1.083333 | 1.875 | 2.708333 | 16.285575 | 9.443281 | 2.626759 | -2.60418 | 2.67066 | -2.55999 | 5.255741 | -0.139039 | 3.060846 | 1.50467 | 664.550951 | 16.742276 | 15.438033 | 15.438033 | 11.35092 | 10.085788 | 10.085788 | 10.180299 | 10.180299 | 9.456746 | 9.456746 | 7.712763 | 7.712763 | -0.83 | 477,938.91732 | 15.426881 | 4.661092 | 1.749161 | 145.168532 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 5.098682 | 0 | 5.098682 | 0 | 13.847474 | 98.355367 | 5.693928 | 11.797894 | 5.106527 | 0 | 0 | 10.197364 | 34.501605 | 77.738835 | 0 | 17.454223 | 0 | 0 | 0 | 0 | 0 | 0 | 20.904942 | 12.841643 | 34.501605 | 70.553521 | 6.196844 | 0 | 0 | 0 | 48.91 | 5.601051 | 5.106527 | 0 | 5.41499 | 5.41499 | 30.092446 | 56.203131 | 0 | 0 | 37.165419 | 0 | 0 | 0 | 0 | 18.598451 | 3.008437 | 3.214298 | 0 | 12.008598 | 7.086883 | 0 | 0.857143 | 24 | 2 | 3 | 4 | 0 | 4 | 0 | 0 | 1 | 1 | 7 | 0 | 2 | 2 | 3 | 1 | 0 | 3 | 0 | 3 | 0 | 0 | 2.996088 | 5 | 4.1181 | 94.4955 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@@H](O)CC(C)=C[C@@H]21 | 10.68447 | 10.68447 | 0.011289 | -0.45559 | 0.620909 | 27.708333 | 330.468 | 300.228 | 330.219495 | 132 | 0 | 0.127416 | -0.507497 | 0.507497 | 0.127416 | 1.25 | 2 | 2.708333 | 16.50611 | 9.66194 | 2.487998 | -2.480954 | 2.530307 | -2.50692 | 5.538137 | -0.053409 | 2.443818 | 2.020023 | 644.729097 | 17.482763 | 15.302311 | 15.302311 | 11.330536 | 9.233242 | 9.233242 | 8.025433 | 8.025433 | 5.55473 | 5.55473 | 4.494803 | 4.494803 | -1.48 | 194,378.832445 | 17.346505 | 6.436819 | 3.063446 | 144.906282 | 14.949918 | 17.100074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.414505 | 57.729862 | 17.399264 | 6.103966 | 14.949918 | 0 | 0 | 0 | 5.917906 | 77.42198 | 0 | 34.908762 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 21.918072 | 6.420822 | 5.917906 | 70.423044 | 23.781859 | 0 | 0 | 0 | 49.69 | 11.705017 | 10.213055 | 0 | 11.835812 | 12.170333 | 29.718058 | 18.414748 | 0 | 19.913841 | 25.989862 | 4.736863 | 6.272956 | 0 | 0 | 21.306743 | 2.698575 | 1.066 | 3.976425 | 6.920229 | 8.342405 | 0 | 0.619048 | 24 | 2 | 3 | 1 | 1 | 2 | 0 | 1 | 0 | 1 | 3 | 0 | 3 | 2 | 3 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 4.652347 | 3 | 4.7066 | 96.6546 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
0 | C=C(C)C(C)(C)C(=O)NC[C@@H](Nc1nc(CC)ns1)C(C)C | 12.311083 | 12.311083 | 0.000962 | -0.555906 | 0.720373 | 13.045455 | 324.494 | 296.27 | 324.198383 | 124 | 0 | 0.229299 | -0.355518 | 0.355518 | 0.229299 | 1.409091 | 2.045455 | 2.5 | 32.137139 | 9.848131 | 2.286503 | -2.27134 | 2.240741 | -2.443381 | 7.092198 | -0.127142 | 2.895657 | 2.652092 | 521.970412 | 16.913849 | 14.486945 | 15.303441 | 10.178776 | 7.714367 | 8.487764 | 6.479514 | 7.231361 | 4.015054 | 4.699165 | 1.685629 | 2.397675 | -1.43 | 55,298.364621 | 18.618614 | 7.718128 | 4.796856 | 137.332985 | 10.633577 | 5.824404 | 0 | 11.038738 | 0 | 0 | 4.794537 | 4.983979 | 4.37354 | 0 | 32.923252 | 26.689118 | 30.539905 | 5.41499 | 4.794537 | 22.571225 | 0 | 14.674307 | 11.332897 | 54.005086 | 11.861545 | 17.976445 | 0 | 0 | 10.633577 | 5.131558 | 0 | 11.532487 | 27.851295 | 11.215359 | 11.332897 | 47.366828 | 12.15204 | 0 | 0 | 0 | 66.91 | 5.41499 | 4.794537 | 0 | 11.949021 | 12.462662 | 22.949889 | 11.532487 | 0 | 27.694949 | 40.417506 | 0 | 4.273868 | 1.365516 | 16.735586 | 7.20709 | 0.301286 | 1.211699 | 0.113451 | 0.827443 | 16.380727 | 0 | 0.6875 | 22 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 5 | 2 | 6 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 6.531857 | 1 | 3.2555 | 93.1404 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 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 | COc1ccc2nc([S@+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1 | 12.680258 | 12.680258 | 0.277212 | -1.328285 | 0.718988 | 12.375 | 345.424 | 326.272 | 345.114712 | 126 | 0 | 0.321504 | -0.608694 | 0.608694 | 0.321504 | 1.208333 | 2 | 2.708333 | 32.227883 | 10.133546 | 2.207829 | -2.126355 | 2.268184 | -2.102046 | 7.900239 | 0.406856 | 3.006598 | 1.884483 | 878.888425 | 17.26722 | 14.043928 | 14.860425 | 11.528407 | 7.443492 | 8.762424 | 5.461049 | 6.827466 | 3.900564 | 5.060845 | 2.609255 | 3.709322 | -2.25 | 353,332.364507 | 16.602299 | 6.70259 | 3.04525 | 142.96481 | 14.026476 | 11.499024 | 5.752854 | 0 | 0 | 5.156436 | 9.967957 | 0 | 4.983979 | 0 | 0 | 25.980209 | 34.565968 | 30.946925 | 14.026476 | 22.209256 | 0 | 14.951936 | 0 | 24.756764 | 14.219595 | 41.216776 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 33.724281 | 16.928708 | 13.847474 | 16.820831 | 29.552381 | 0 | 11.033401 | 0 | 83.09 | 11.175854 | 4.55275 | 0 | 5.752854 | 5.156436 | 39.353256 | 0 | 20.416439 | 32.046576 | 14.951936 | 9.473726 | 23.273809 | -1.328285 | 11.901664 | 0.429625 | 4.15926 | 1.787034 | 5.497644 | 1.737963 | 3.862183 | 3.234659 | 0.294118 | 24 | 1 | 6 | 0 | 0 | 0 | 0 | 1 | 2 | 3 | 1 | 0 | 5 | 1 | 7 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 4.6366 | 3 | 2.89974 | 93.0211 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 13.281337 | 13.281337 | 0.193145 | -3.865004 | 0.412555 | 25.75 | 539.592 | 514.392 | 539.114455 | 194 | 0 | 0.341417 | -0.479673 | 0.479673 | 0.341417 | 1.138889 | 1.777778 | 2.333333 | 32.233285 | 9.953745 | 2.639276 | -2.435411 | 2.503709 | -2.707985 | 8.013214 | -0.160748 | 3.307582 | 1.514963 | 1,237.953864 | 26.576621 | 19.573455 | 21.206448 | 16.735907 | 10.916233 | 13.644198 | 9.146931 | 12.824629 | 6.252037 | 8.96299 | 4.541982 | 6.962944 | -3.33 | 59,644,056.116077 | 25.753665 | 8.957271 | 4.362451 | 210.752997 | 20.640014 | 23.499395 | 0 | 21.837651 | 0 | 18.031534 | 9.589074 | 32.006534 | 0 | 11.761885 | 30.331835 | 19.410926 | 4.747022 | 19.345282 | 37.49701 | 51.63107 | 0 | 24.738613 | 0 | 42.093892 | 19.345282 | 35.895287 | 0 | 0 | 10.633577 | 9.589074 | 0 | 11.761885 | 99.025113 | 24.406903 | 0 | 25.452767 | 30.331835 | 0 | 0 | 0 | 173.5 | 68.115603 | 37.49701 | 0 | 13.089513 | 14.768577 | 6.255769 | 16.661795 | 44.17931 | 0 | 10.633577 | 0 | 23.31234 | 1.259405 | 65.020364 | 14.042909 | 0.362418 | -2.423339 | 2.758496 | 0.849875 | 3.015869 | -3.865004 | 0.47619 | 36 | 3 | 13 | 0 | 3 | 3 | 6 | 1 | 0 | 1 | 4 | 0 | 8 | 3 | 15 | 3 | 6 | 0 | 3 | 3 | 0 | 0 | 6.407849 | 4 | -0.2338 | 127.025 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 4 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 2 |
0 | CCOC(=O)C(C)(C)C(=O)N1CCCC[C@H]1C1CCN(C(=O)C(C)(C)NCCC#N)CC1 | 13.347782 | 13.347782 | 0.049917 | -1.193068 | 0.347625 | 20.5625 | 448.608 | 408.288 | 448.304956 | 180 | 0 | 0.32056 | -0.465197 | 0.465197 | 0.32056 | 1.03125 | 1.6875 | 2.28125 | 16.534469 | 9.808909 | 2.450645 | -2.45815 | 2.339698 | -2.579833 | 6.015433 | -0.165048 | 2.780477 | 2.015304 | 720.00108 | 23.940947 | 20.407509 | 20.407509 | 15.056915 | 11.955166 | 11.955166 | 9.996668 | 9.996668 | 6.839894 | 6.839894 | 4.846585 | 4.846585 | -2.14 | 7,412,961.861374 | 26.115035 | 11.131149 | 6.003939 | 192.181478 | 19.853471 | 5.41499 | 0 | 11.814359 | 0 | 5.969305 | 14.383612 | 0 | 5.261892 | 0 | 0 | 72.6407 | 38.641688 | 18.215029 | 19.120475 | 17.783665 | 5.261892 | 15.116608 | 11.332897 | 84.724382 | 32.785908 | 0 | 0 | 6.069221 | 5.316789 | 0 | 0 | 0 | 71.950158 | 19.120475 | 22.664009 | 73.143616 | 0 | 0 | 0 | 0 | 102.74 | 16.923221 | 14.383612 | 0 | 24.463082 | 38.517753 | 32.104108 | 0 | 20.771212 | 23.647294 | 11.38601 | 9.998755 | 5.152407 | 0 | 42.559269 | 11.91286 | -1.901213 | -0.256743 | 2.19092 | 5.003808 | 11.50536 | 0 | 0.833333 | 32 | 1 | 8 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 6 | 1 | 8 | 2 | 8 | 0 | 2 | 2 | 0 | 0 | 9.084074 | 2 | 2.47728 | 121.3817 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 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 | C=CCn1cc(CNC(=O)C[C@](C)(C(=O)O)c2ccc(Cl)c(Cl)c2)nn1 | 12.289486 | 12.289486 | 0.145882 | -1.445672 | 0.668065 | 13.038462 | 397.262 | 379.118 | 396.075596 | 138 | 0 | 0.313866 | -0.480572 | 0.480572 | 0.313866 | 1.384615 | 2.115385 | 2.730769 | 35.498262 | 9.790123 | 2.375532 | -2.247573 | 2.325179 | -2.383959 | 6.415609 | -0.145231 | 3.028746 | 2.0771 | 837.165522 | 19.319626 | 14.076458 | 15.588316 | 12.257075 | 7.715272 | 8.471201 | 5.940248 | 6.754649 | 3.911804 | 4.650833 | 2.354286 | 2.652377 | -2.38 | 541,442.91438 | 19.93834 | 8.333283 | 4.617149 | 160.152381 | 10.423316 | 5.693928 | 0 | 5.90718 | 0 | 5.969305 | 9.589074 | 4.681803 | 0 | 11.677617 | 40.557652 | 24.619923 | 6.420822 | 34.746613 | 14.695602 | 35.078365 | 0 | 20.310658 | 0 | 31.849062 | 0 | 58.353547 | 0 | 0 | 5.316789 | 0 | 0 | 23.20188 | 31.976882 | 28.093578 | 0 | 24.601938 | 37.050901 | 10.045267 | 0 | 0 | 97.11 | 17.291475 | 14.695602 | 0 | 17.988211 | 22.824769 | 0 | 19.056471 | 23.021034 | 0 | 22.207791 | 23.20188 | 1.574965 | 11.858706 | 24.101247 | 20.65146 | -0.488966 | -1.567398 | 4.526665 | 3.08829 | 5.727253 | 0 | 0.294118 | 26 | 2 | 7 | 0 | 0 | 0 | 1 | 1 | 1 | 2 | 1 | 0 | 5 | 2 | 9 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 6.390455 | 2 | 2.8197 | 98.1325 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(C)(C)OC(=O)NCC(C)(C)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CCC#N | 12.801459 | 12.801459 | 0.014647 | -0.782043 | 0.703765 | 23.862069 | 406.527 | 372.255 | 406.258006 | 162 | 0 | 0.407185 | -0.443838 | 0.443838 | 0.407185 | 1.103448 | 1.689655 | 2.206897 | 16.566382 | 9.897208 | 2.43633 | -2.39846 | 2.362723 | -2.547944 | 5.829581 | -0.13605 | 2.872156 | 1.857825 | 663.149028 | 21.819626 | 18.209219 | 18.209219 | 13.425671 | 10.386611 | 10.386611 | 9.725238 | 9.725238 | 5.49519 | 5.49519 | 4.062403 | 4.062403 | -2.3 | 1,361,712.188509 | 22.983596 | 9.016852 | 6.344437 | 172.87668 | 20.27035 | 5.601051 | 0 | 11.814359 | 0 | 6.09324 | 9.589074 | 4.794537 | 5.261892 | 0 | 0 | 60.301972 | 37.511922 | 11.484212 | 19.120475 | 17.9076 | 5.261892 | 15.533487 | 5.41499 | 96.870189 | 6.544756 | 0 | 0 | 6.069221 | 10.633577 | 4.794537 | 0 | 0 | 53.078839 | 14.325937 | 16.746103 | 73.143616 | 0 | 0 | 0 | 0 | 111.53 | 17.109281 | 14.383612 | 0 | 49.326282 | 0 | 25.683286 | 0 | 34.618686 | 10.969131 | 10.633577 | 9.998755 | 5.222058 | 0 | 38.995075 | 14.490626 | -1.370924 | -0.075988 | 2.308027 | 3.321724 | 9.109403 | 0 | 0.809524 | 29 | 2 | 8 | 0 | 2 | 2 | 3 | 0 | 0 | 0 | 3 | 2 | 5 | 2 | 8 | 2 | 6 | 0 | 2 | 2 | 0 | 0 | 7.146195 | 2 | 2.47928 | 107.6854 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(Br)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 | 5.563886 | 5.563886 | 0.78135 | 0.78135 | 0.391432 | 17.25 | 477.453 | 456.285 | 476.034015 | 146 | 0 | 0.133427 | -0.377776 | 0.377776 | 0.133427 | 1.214286 | 2 | 2.785714 | 79.918732 | 9.895903 | 2.259362 | -2.313092 | 2.429806 | -2.37358 | 9.114655 | 0.122037 | 3.113199 | 1.708053 | 1,061.462159 | 19.087211 | 15.539982 | 18.758972 | 13.720347 | 9.598481 | 12.193574 | 7.143748 | 10.228336 | 5.343643 | 8.279732 | 4.105229 | 6.432018 | -1.22 | 5,266,138.238193 | 18.78621 | 7.894367 | 3.339205 | 180.271174 | 9.636773 | 22.001539 | 0 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 11.336786 | 34.270765 | 41.292562 | 24.228591 | 23.430385 | 4.736863 | 65.279719 | 0 | 14.951936 | 0 | 30.709246 | 36.95604 | 28.515531 | 0 | 0 | 4.89991 | 5.817863 | 0 | 39.028615 | 47.008066 | 17.578506 | 0 | 23.968546 | 22.414588 | 0 | 20.433241 | 0 | 51.14 | 0 | 0 | 0 | 0 | 0 | 69.453123 | 35.172633 | 29.425991 | 0 | 37.376746 | 9.720841 | 7.680675 | 6.882296 | 17.90542 | 2.277509 | 3.960562 | 1.970674 | 0 | 6.393544 | 7.345986 | 0 | 0.45 | 28 | 0 | 5 | 1 | 1 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 7 | 0 | 8 | 4 | 4 | 0 | 1 | 1 | 0 | 0 | 5.296616 | 5 | 4.9556 | 121.181 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | C#CCCCS(=O)(=O)N(C)CCN1CCN(C(=O)OC(C)(C)C)CC1 | 12.121653 | 12.121653 | 0.083454 | -3.251292 | 0.4956 | 16.72 | 373.519 | 342.271 | 373.203527 | 144 | 0 | 0.409869 | -0.443688 | 0.443688 | 0.409869 | 1.24 | 1.84 | 2.36 | 32.233382 | 10.176873 | 2.260268 | -2.356142 | 2.117536 | -2.509882 | 7.885763 | 0.014376 | 2.511383 | 2.346968 | 569.68083 | 19.087576 | 15.824194 | 16.64069 | 11.548661 | 8.627371 | 10.236536 | 7.254255 | 9.449679 | 3.95338 | 5.89027 | 2.414332 | 3.594965 | -1.3 | 160,879.163816 | 21.742194 | 9.412078 | 8.07807 | 151.887063 | 9.636773 | 5.601051 | 0 | 10.023291 | 0 | 6.09324 | 4.89991 | 17.51755 | 0 | 12.343784 | 0 | 27.192033 | 52.737032 | 5.752854 | 17.949197 | 16.116531 | 0 | 14.105035 | 0 | 39.213906 | 52.069064 | 0 | 0 | 12.343784 | 0 | 4.794537 | 0 | 0 | 86.286187 | 14.760154 | 12.343784 | 33.612855 | 0 | 0 | 0 | 0 | 70.16 | 15.624342 | 13.212334 | 0 | 11.846094 | 52.110182 | 0 | 4.305216 | 11.947582 | 20.771212 | 10.820344 | 11.160213 | 31.004901 | 0 | 15.884265 | 0 | -0.495327 | 2.539983 | 0 | 5.818846 | 9.232597 | -1.651932 | 0.823529 | 25 | 0 | 7 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 8 | 1 | 7 | 0 | 1 | 1 | 0 | 0 | 8.185569 | 1 | 1.2141 | 98.7308 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 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 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
1 | O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | 12.711547 | 12.711547 | 0.04541 | -0.939722 | 0.853622 | 41.4 | 341.407 | 318.223 | 341.162708 | 132 | 0 | 0.173963 | -0.504246 | 0.504246 | 0.173963 | 1.28 | 2.12 | 2.92 | 16.511456 | 9.486893 | 2.726726 | -2.621803 | 2.644054 | -2.762338 | 5.895828 | -0.188429 | 3.323046 | 1.578788 | 803.131047 | 16.974327 | 14.201743 | 14.201743 | 12.043479 | 9.555734 | 9.555734 | 8.715982 | 8.715982 | 7.55838 | 7.55838 | 6.263576 | 6.263576 | -1.59 | 1,400,624.064288 | 14.566079 | 4.383339 | 1.557879 | 146.134805 | 14.949918 | 0 | 23.386235 | 0 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 6.066367 | 56.196589 | 24.57087 | 11.016041 | 19.744455 | 5.783245 | 0 | 4.89991 | 5.917906 | 61.686778 | 13.089513 | 23.259637 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 51.73258 | 16.630349 | 5.917906 | 43.231011 | 12.132734 | 0 | 0 | 0 | 70 | 17.120008 | 15.007592 | 0 | 17.574598 | 18.591155 | 42.975965 | 12.841643 | 6.066367 | 6.066367 | 4.89991 | 4.736863 | 6.037456 | 0 | 15.187304 | 22.296786 | 0.453679 | 1.388513 | 3.69014 | 4.327121 | 1.952335 | 0 | 0.65 | 25 | 2 | 5 | 3 | 2 | 5 | 0 | 1 | 0 | 1 | 4 | 2 | 5 | 2 | 5 | 2 | 2 | 2 | 1 | 3 | 1 | 0 | 2.553922 | 6 | 1.5254 | 89.7976 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | 12.592279 | 12.592279 | 0.009341 | -4.44047 | 0.888225 | 11.15 | 281.233 | 271.153 | 281.066363 | 104 | 0 | 0.415986 | -0.477583 | 0.477583 | 0.415986 | 1.05 | 1.75 | 2.4 | 19.413176 | 10.12616 | 2.299411 | -2.11743 | 2.313381 | -2.05995 | 5.946498 | -0.137098 | 2.382331 | 2.337931 | 638.311297 | 14.750712 | 10.108157 | 10.108157 | 9.376029 | 5.643395 | 5.643395 | 4.0543 | 4.0543 | 2.626378 | 2.626378 | 1.707393 | 1.707393 | -2.5 | 26,005.527726 | 13.920745 | 5.241818 | 3.085325 | 112.220606 | 10.423316 | 0 | 0 | 0 | 0 | 12.145604 | 0 | 4.794537 | 13.171245 | 0 | 18.199101 | 30.331835 | 5.687386 | 16.814289 | 23.07231 | 17.344078 | 0 | 0 | 0 | 6.176299 | 5.316789 | 59.65784 | 0 | 0 | 5.316789 | 24.546018 | 0 | 0 | 11.075833 | 6.176299 | 0 | 15.92144 | 48.530937 | 0 | 0 | 0 | 49.33 | 17.709055 | 17.965782 | 0 | 16.938224 | 0 | 12.132734 | 24.265468 | 12.132734 | 0 | 5.316789 | 5.106527 | 37.776837 | 0 | 11.018163 | 11.693026 | -0.395308 | -1.152707 | 10.583793 | -4.44047 | 0 | 0 | 0.071429 | 20 | 2 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 2 | 2 | 6 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 3.648501 | 2 | 4.1472 | 68.128 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 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 | 0 | 0 | 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 |
0 | COCCN(CC(=O)O)S(=O)(=O)c1c(F)cc(C#N)cc1F | 13.837912 | 13.837912 | 0.160687 | -4.741612 | 0.780404 | 11.409091 | 334.3 | 322.204 | 334.043499 | 120 | 0 | 0.318361 | -0.480258 | 0.480258 | 0.318361 | 1.409091 | 1.954545 | 2.363636 | 32.233428 | 10.207153 | 2.320803 | -2.201792 | 2.235841 | -2.383631 | 7.887766 | -0.136827 | 2.411107 | 3.364747 | 691.71218 | 16.913849 | 11.414832 | 12.231329 | 10.233618 | 5.836967 | 7.27703 | 4.10595 | 5.980729 | 2.581679 | 4.479102 | 1.62815 | 3.092346 | -2.09 | 41,880.931254 | 17.960226 | 7.257491 | 3.971476 | 124.934617 | 9.84339 | 18.179198 | 4.895483 | 10.023291 | 0 | 5.969305 | 4.794537 | 17.198627 | 9.567108 | 0 | 0 | 12.132734 | 13.654554 | 18.239555 | 31.836555 | 15.992596 | 5.261892 | 4.305216 | 0 | 4.895483 | 26.806192 | 29.330627 | 0 | 6.069221 | 0 | 8.78083 | 0 | 0 | 50.605038 | 19.554691 | 22.965555 | 5.563451 | 17.028218 | 0 | 0 | 0 | 107.7 | 51.175486 | 21.993164 | 0 | 6.606882 | 16.43795 | 0 | 13.179019 | 0 | 0 | 4.736863 | 10.368419 | 57.227728 | 0 | 9.441676 | 17.323777 | -0.392939 | -4.427916 | 2.601963 | 0 | -1.541055 | -3.483234 | 0.333333 | 22 | 1 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 5 | 1 | 10 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 5.924826 | 1 | 0.55818 | 69.3436 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | N#C[C@H](CCc1ccccc1)C(=O)NCc1cccc(OCC(F)(F)F)n1 | 12.178381 | 12.178381 | 0.008365 | -4.4537 | 0.765025 | 12.074074 | 377.366 | 359.222 | 377.135111 | 142 | 0 | 0.422133 | -0.467996 | 0.467996 | 0.422133 | 1.185185 | 1.925926 | 2.592593 | 19.413326 | 9.997296 | 2.282418 | -2.114261 | 2.169479 | -2.298503 | 5.804817 | -0.153637 | 2.656792 | 1.850369 | 788.777152 | 19.70046 | 14.369397 | 14.369397 | 12.870323 | 8.239203 | 8.239203 | 5.794778 | 5.794778 | 3.645506 | 3.645506 | 2.30302 | 2.30302 | -3.08 | 857,591.325811 | 20.234586 | 9.571589 | 7.358929 | 154.341798 | 10.053652 | 5.917906 | 6.606882 | 11.787168 | 0 | 6.176299 | 4.794537 | 4.983979 | 18.433137 | 0 | 36.398202 | 24.471462 | 6.066367 | 18.307906 | 22.702645 | 5.90718 | 5.261892 | 10.300767 | 5.917906 | 25.562698 | 6.606882 | 59.788316 | 0 | 11.94921 | 10.053652 | 13.171245 | 5.879988 | 0 | 23.674339 | 17.760115 | 17.249019 | 17.678201 | 48.530937 | 0 | 0 | 0 | 75.01 | 24.608266 | 23.227674 | 0 | 12.424745 | 18.535571 | 5.563451 | 12.132734 | 6.066367 | 36.401057 | 15.03763 | 0 | 41.108069 | 0 | 16.076224 | 11.793074 | 1.365282 | -1.452132 | 15.801887 | -3.495354 | -1.447051 | 0 | 0.315789 | 27 | 1 | 5 | 0 | 0 | 0 | 1 | 1 | 1 | 2 | 1 | 0 | 4 | 1 | 8 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 7.173227 | 2 | 3.41148 | 91.4997 | 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 | 3 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCCCCCCC/C=C/CCCCCCCC(=O)O | 10.324075 | 10.324075 | 0.331507 | -0.664234 | 0.290517 | 11.25 | 282.468 | 248.196 | 282.25588 | 118 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.75 | 1.2 | 1.7 | 16.365132 | 10.078069 | 1.953654 | -1.987595 | 2.092859 | -1.928442 | 5.66017 | -0.136653 | 2.42555 | 3.066158 | 233.572721 | 14.891059 | 13.409657 | 13.409657 | 9.770056 | 8.638221 | 8.638221 | 5.728027 | 5.728027 | 3.652444 | 3.652444 | 2.346966 | 2.346966 | -0.79 | 22,676.463752 | 19.21 | 16.264915 | 17.21 | 125.20942 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 70.44235 | 32.104108 | 6.420822 | 0 | 9.901065 | 5.969305 | 0 | 0 | 0 | 96.81524 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 0 | 96.81524 | 12.15204 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 0 | 6.420822 | 12.841643 | 70.629038 | 0 | 0 | 19.075777 | 5.106527 | 0 | 0 | 10.324075 | 8.50819 | 0 | -0.664234 | 0 | 21.239807 | 2.258829 | 0 | 0.833333 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 15 | 0 | 0 | 0 | 0 | 0 | 15.622451 | 0 | 6.1085 | 87.0878 | 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 | 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 | 11 | 0 |
0 | CCC1(CC)[C@H](NC(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)[C@H](C)[C@H]1OC | 12.6279 | 12.6279 | 0.049746 | -0.768231 | 0.686573 | 21.612903 | 424.505 | 396.281 | 424.222289 | 164 | 0 | 0.3144 | -0.380439 | 0.380439 | 0.3144 | 1.290323 | 2 | 2.548387 | 16.479176 | 9.528826 | 2.586776 | -2.591604 | 2.517778 | -2.701571 | 6.392605 | -0.172645 | 3.147864 | 1.694423 | 1,003.243843 | 22.758784 | 18.469265 | 18.469265 | 14.804428 | 10.38242 | 10.38242 | 7.983111 | 7.983111 | 6.49342 | 6.49342 | 4.756857 | 4.756857 | -3.25 | 7,626,593.901076 | 22.435545 | 8.857113 | 3.908361 | 181.347631 | 15.37044 | 6.069221 | 11.635726 | 0 | 0 | 11.814359 | 9.589074 | 9.665781 | 5.261892 | 5.098682 | 20.771212 | 31.898115 | 42.441674 | 11.667418 | 14.325937 | 17.632222 | 5.261892 | 20.081252 | 11.332897 | 52.682399 | 12.426586 | 35.653324 | 0 | 11.887084 | 10.633577 | 5.817863 | 0 | 0 | 45.834427 | 14.325937 | 29.587747 | 44.739758 | 24.526421 | 0 | 5.817863 | 0 | 121.93 | 11.814359 | 9.589074 | 0 | 29.296567 | 16.944766 | 12.841643 | 10.878647 | 32.363112 | 12.992959 | 34.563712 | 9.998755 | 7.13735 | 0 | 29.366296 | 18.689365 | 0.941936 | -0.569356 | 5.161828 | 4.880244 | 7.954038 | 1.688299 | 0.5 | 31 | 2 | 9 | 1 | 0 | 1 | 2 | 0 | 2 | 2 | 3 | 0 | 7 | 2 | 9 | 2 | 6 | 1 | 0 | 1 | 0 | 0 | 6.410134 | 3 | 2.3418 | 114.3474 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 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(CC=C)[C@H](CNC(=O)C(=O)NC[C@H]1CN(C)CCN1C)C(C)C | 12.220986 | 12.220986 | 0.107294 | -0.579053 | 0.418197 | 19.703704 | 379.549 | 342.253 | 379.294725 | 154 | 0 | 0.308871 | -0.346255 | 0.346255 | 0.308871 | 1.111111 | 1.703704 | 2.259259 | 16.189634 | 10.019109 | 2.250645 | -2.372242 | 2.10227 | -2.555558 | 6.34607 | -0.13911 | 2.617428 | 2.507425 | 498.600539 | 20.396977 | 17.40885 | 17.40885 | 12.794131 | 9.703091 | 9.703091 | 7.659343 | 7.659343 | 5.122208 | 5.122208 | 3.35359 | 3.35359 | -1.7 | 567,735.935709 | 23.339526 | 11.896786 | 7.824037 | 163.990384 | 15.533487 | 0 | 0 | 0 | 0 | 11.814359 | 19.388894 | 0 | 0 | 13.157871 | 25.999515 | 20.01325 | 57.896976 | 0 | 9.589074 | 11.814359 | 0 | 25.333306 | 5.917906 | 25.931156 | 59.908639 | 25.309912 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 98.506409 | 9.589074 | 5.917906 | 13.847474 | 25.309912 | 0 | 0 | 0 | 67.92 | 11.814359 | 9.589074 | 0 | 12.083682 | 32.096932 | 19.634269 | 0 | 0 | 19.199712 | 59.386324 | 0 | 0 | 0 | 31.039198 | 5.553994 | 0 | -0.83108 | 0.329134 | 3.676786 | 16.950458 | 4.114844 | 0.7 | 27 | 2 | 7 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 5 | 2 | 7 | 1 | 10 | 0 | 1 | 1 | 0 | 0 | 10.283902 | 1 | 0.1632 | 110.5274 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CO[C@]12C[C@@H](CO)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13 | 9.670003 | 9.670003 | 0.220377 | -0.310417 | 0.885971 | 32.333333 | 286.375 | 264.199 | 286.168128 | 112 | 0 | 0.109505 | -0.396035 | 0.396035 | 0.109505 | 1.47619 | 2.333333 | 3.095238 | 16.49139 | 9.685565 | 2.508667 | -2.524374 | 2.486178 | -2.593516 | 5.884234 | -0.130052 | 2.926532 | 1.957254 | 680.479987 | 14.61252 | 12.595204 | 12.595204 | 10.191837 | 7.650383 | 7.650383 | 6.547881 | 6.547881 | 5.487534 | 5.487534 | 4.559251 | 4.559251 | -1.36 | 119,967.309552 | 13.313139 | 4.566334 | 1.667164 | 124.262657 | 14.827369 | 5.601051 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 12.132734 | 43.000491 | 43.403045 | 0 | 9.84339 | 10.902925 | 0 | 9.883888 | 5.917906 | 24.484535 | 27.309108 | 35.522848 | 0 | 0 | 0 | 0 | 0 | 0 | 48.341364 | 16.758735 | 5.917906 | 17.547725 | 24.395945 | 0 | 10.902925 | 0 | 48.49 | 0 | 5.106527 | 0 | 18.125839 | 6.041841 | 19.3864 | 22.029828 | 0 | 7.109798 | 41.327505 | 4.736863 | 6.135 | 0 | 5.751254 | 10.991846 | 3.535624 | 0.265693 | 6.757859 | 4.025754 | 1.152926 | 3.967378 | 0.529412 | 21 | 2 | 4 | 1 | 1 | 2 | 0 | 1 | 1 | 2 | 3 | 0 | 3 | 2 | 4 | 2 | 2 | 0 | 1 | 1 | 0 | 0 | 2.894868 | 4 | 1.8783 | 82.3005 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 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 | 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 |
1 | O=C(O)[C@@H](S)[C@H](S)C(=O)O | 10.056574 | 10.056574 | 1.263117 | -1.286358 | 0.45411 | 15.8 | 182.222 | 176.174 | 181.970751 | 58 | 0 | 0.317609 | -0.48038 | 0.48038 | 0.317609 | 1 | 1.2 | 1.3 | 32.120585 | 10.283682 | 2.264263 | -2.072204 | 2.083172 | -2.308493 | 7.85973 | -0.14181 | 1.840619 | 4.069512 | 139.336581 | 8.309401 | 4.760052 | 6.548906 | 4.464102 | 2.282543 | 3.315339 | 1.56615 | 2.678833 | 0.805104 | 2.078339 | 0.270102 | 0.525151 | -0.36 | 106.755911 | 9.64 | 3.722155 | 2.486128 | 68.055722 | 10.213055 | 10.499876 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 25.257578 | 0 | 0 | 0 | 0 | 0 | 19.802129 | 37.196189 | 0 | 0 | 0 | 10.499876 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.257578 | 32.651541 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 74.6 | 22.438487 | 9.589074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.257578 | 10.213055 | 0 | 7.004877 | 20.113148 | 13.899136 | 0 | -2.572716 | 0 | 0 | 0 | 0 | 0.5 | 10 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 4 | 6 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 3.588158 | 0 | -0.2476 | 40.8196 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 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 |
1 | CCC[C@H](Cc1ccccc1)N1CCCC1 | 2.690972 | 2.690972 | 0.773056 | 0.773056 | 0.729455 | 18.8125 | 217.356 | 194.172 | 217.18305 | 88 | 0 | 0.01355 | -0.300057 | 0.300057 | 0.01355 | 1.125 | 1.8125 | 2.4375 | 15.165091 | 10.008145 | 2.205 | -2.269485 | 2.185944 | -2.338675 | 5.15558 | 0.227296 | 2.832078 | 1.96335 | 287.563078 | 11.217332 | 10.361063 | 10.361063 | 7.898178 | 6.678495 | 6.678495 | 4.875297 | 4.875297 | 3.593103 | 3.593103 | 2.739868 | 2.739868 | -0.82 | 8,552.874345 | 11.659158 | 6.048737 | 3.083888 | 99.469885 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43.676394 | 44.336251 | 6.041841 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 45.069686 | 13.089513 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 24.031263 | 6.420822 | 0 | 38.170475 | 30.331835 | 0 | 0 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 6.041841 | 50.757072 | 0 | 0 | 42.155482 | 0 | 0 | 0 | 2.690972 | 0 | 1.49338 | 0 | 11.713815 | 6.668237 | 4.933596 | 0 | 0.6 | 16 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 4.407699 | 2 | 3.4936 | 69.649 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(=O)N[C@@H]1CC[C@H]2Nc3ccc(C(N)=O)cc3[C@@H]2C1 | 11.315468 | 11.315468 | 0.018997 | -0.397713 | 0.760195 | 27.15 | 273.336 | 254.184 | 273.147727 | 106 | 0 | 0.248208 | -0.38146 | 0.38146 | 0.248208 | 1.35 | 2.15 | 2.85 | 16.149476 | 9.794319 | 2.373939 | -2.318771 | 2.436024 | -2.405009 | 5.933861 | -0.119423 | 2.747972 | 1.851512 | 570.237095 | 14.275656 | 11.479269 | 11.479269 | 9.541714 | 7.017309 | 7.017309 | 5.734104 | 5.734104 | 4.334128 | 4.334128 | 3.459546 | 3.459546 | -2.04 | 45,841.67724 | 12.966924 | 4.812913 | 2.236893 | 117.466879 | 16.367245 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 43.025018 | 36.176163 | 0 | 9.589074 | 17.501746 | 0 | 5.316789 | 5.733667 | 44.18779 | 5.316789 | 29.326004 | 0 | 0 | 16.367245 | 5.687386 | 0 | 0 | 23.898041 | 4.794537 | 0 | 48.025548 | 18.199101 | 0 | 0 | 0 | 84.22 | 5.90718 | 9.589074 | 0 | 11.949021 | 17.523198 | 30.513303 | 0 | 12.990104 | 12.132734 | 10.633577 | 5.733667 | 0 | 0 | 22.520668 | 6.515796 | 8.146863 | -0.036216 | 6.208843 | 2.923682 | 1.553698 | 0 | 0.466667 | 20 | 4 | 5 | 1 | 1 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 3 | 3 | 5 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 3.120434 | 3 | 1.3518 | 76.5673 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC(=O)NCCCS(=O)(=O)O | 10.245191 | 10.245191 | 0.208021 | -3.873365 | 0.447848 | 11.090909 | 181.213 | 170.125 | 181.040879 | 66 | 0 | 0.264416 | -0.356312 | 0.356312 | 0.264416 | 1.545455 | 2.090909 | 2.454545 | 32.239739 | 10.458263 | 2.022023 | -1.983018 | 1.852575 | -2.223421 | 7.852815 | -0.118448 | 1.776211 | 3.369022 | 220.636917 | 8.905777 | 6.201527 | 7.018024 | 4.916502 | 3.11226 | 4.721425 | 2.122555 | 3.694632 | 0.953014 | 1.757596 | 0.518989 | 1.028128 | -0.62 | 147.42548 | 10.38 | 4.297833 | 9.38 | 65.53904 | 5.316789 | 0 | 0 | 5.90718 | 10.118127 | 0 | 9.347287 | 0 | 8.417797 | 0 | 0 | 6.420822 | 13.468494 | 5.752854 | 17.765084 | 16.025307 | 0 | 5.316789 | 0 | 13.344559 | 12.29761 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 31.175337 | 14.912664 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 83.47 | 10.118127 | 13.212334 | 0 | 24.625611 | 0 | 0 | 6.923737 | 0 | 0 | 5.316789 | 4.55275 | 28.479942 | 0 | 10.245191 | 2.403611 | 0 | -0.520243 | 0 | 0.234537 | 1.61366 | -3.873365 | 0.8 | 11 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 6 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 4.055592 | 0 | -0.5996 | 39.7163 | 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 | 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 | C=C[C@](C)(CC)C(=O)N[C@@H]1CN(c2ccnc(C3CC3)n2)C[C@H]1O | 12.485866 | 12.485866 | 0.090503 | -0.611841 | 0.77514 | 26.041667 | 330.432 | 304.224 | 330.205576 | 130 | 0 | 0.229602 | -0.389061 | 0.389061 | 0.229602 | 1.541667 | 2.291667 | 2.916667 | 16.272025 | 9.861985 | 2.369459 | -2.258898 | 2.380109 | -2.477896 | 5.840791 | -0.128761 | 3.387652 | 1.670422 | 631.199705 | 17.319626 | 14.403845 | 14.403845 | 11.463676 | 8.670673 | 8.670673 | 7.074742 | 7.074742 | 5.235179 | 5.235179 | 2.924574 | 2.924574 | -1.95 | 449,473.66916 | 16.892061 | 6.511339 | 3.286889 | 142.544075 | 15.323226 | 11.642267 | 0 | 5.90718 | 0 | 0 | 4.794537 | 9.967957 | 0 | 6.578936 | 12.999757 | 32.252569 | 25.204262 | 17.560798 | 9.901065 | 11.725043 | 0 | 15.284746 | 5.41499 | 51.173653 | 17.989423 | 30.742571 | 0 | 0 | 10.216698 | 5.817863 | 0 | 0 | 46.216984 | 4.794537 | 5.41499 | 44.85225 | 24.918166 | 0 | 0 | 0 | 78.35 | 11.518957 | 9.901065 | 0 | 11.949021 | 25.42824 | 24.483911 | 0 | 12.272864 | 24.813751 | 21.863681 | 0 | 0 | 0 | 23.453441 | 13.321193 | -0.609921 | 2.11338 | 1.560704 | 5.821947 | 8.589257 | 0 | 0.611111 | 24 | 2 | 6 | 1 | 1 | 2 | 1 | 0 | 1 | 1 | 3 | 0 | 5 | 2 | 6 | 2 | 6 | 1 | 1 | 2 | 0 | 0 | 4.582914 | 3 | 1.622 | 92.7525 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CCN(CC)c1n[nH]c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c1C#N | 13.227535 | 13.227535 | 0.010044 | -4.059732 | 0.627259 | 13 | 424.486 | 404.326 | 424.13176 | 154 | 0 | 0.263191 | -0.35454 | 0.35454 | 0.263191 | 1.233333 | 1.966667 | 2.633333 | 32.233272 | 10.057505 | 2.305537 | -2.173721 | 2.394109 | -2.227792 | 7.925506 | 0.099875 | 3.237261 | 1.816207 | 1,318.295712 | 21.629028 | 16.722812 | 17.539309 | 14.334066 | 9.43593 | 10.919093 | 6.861934 | 8.512758 | 5.322968 | 6.730847 | 3.796999 | 5.030202 | -3.58 | 7,076,910.649361 | 19.724162 | 7.034878 | 2.779395 | 173.500595 | 9.799819 | 11.632673 | 11.635726 | 0 | 15.930471 | 0 | 14.615314 | 8.417797 | 10.360573 | 0 | 12.132734 | 32.046576 | 36.473085 | 10.58287 | 13.212334 | 44.026031 | 5.261892 | 10.197364 | 0 | 18.742958 | 34.659099 | 41.458738 | 0 | 6.069221 | 14.521914 | 17.323112 | 0 | 0 | 44.659525 | 10.023291 | 11.331113 | 29.768915 | 35.227319 | 0 | 10.772448 | 0 | 122.19 | 10.023291 | 18.474226 | 0 | 22.183977 | 40.930662 | 0 | 10.966277 | 31.31314 | 24.816605 | 14.919458 | 0 | 28.912985 | 0 | 15.820401 | 17.391065 | 1.250801 | 0.227763 | 10.121591 | 0 | 5.096968 | -2.404907 | 0.25 | 30 | 2 | 9 | 0 | 1 | 1 | 1 | 2 | 1 | 3 | 0 | 0 | 6 | 2 | 10 | 2 | 6 | 0 | 0 | 0 | 0 | 0 | 4.625236 | 4 | 2.67158 | 114.3537 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 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 | 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 |
1 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | 5.010732 | 5.010732 | 1.025445 | 1.025445 | 0.808256 | 18.090909 | 312.442 | 292.282 | 312.140868 | 114 | 0 | 0.139221 | -0.353445 | 0.353445 | 0.139221 | 1.136364 | 1.909091 | 2.727273 | 32.13357 | 10.184232 | 2.247383 | -2.340197 | 2.385538 | -2.468859 | 7.161561 | 0.215623 | 2.802795 | 1.809407 | 726.01021 | 15.104084 | 12.965068 | 13.781564 | 10.70351 | 7.695894 | 8.51239 | 5.967733 | 7.224056 | 4.277593 | 5.243519 | 3.00596 | 3.925869 | -1.85 | 183,740.050119 | 13.788297 | 5.409294 | 2.401273 | 134.636645 | 15.116608 | 10.836702 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 11.336786 | 12.132734 | 32.17051 | 31.056173 | 16.938224 | 0 | 33.54826 | 0 | 9.799819 | 4.992405 | 6.923737 | 38.543486 | 40.772434 | 0 | 0 | 5.316789 | 16.375855 | 0 | 11.336786 | 48.862137 | 0 | 6.923737 | 10.440599 | 35.32424 | 0 | 0 | 0 | 30.87 | 0 | 0 | 0 | 0 | 0 | 43.389418 | 15.441681 | 11.336786 | 0 | 59.419853 | 4.992405 | 0 | 1.806376 | 11.129091 | 4.776957 | 3.356909 | 1.115648 | 10.556595 | 0 | 6.40796 | 2.183797 | 0.352941 | 22 | 1 | 4 | 0 | 2 | 2 | 0 | 1 | 1 | 2 | 0 | 0 | 5 | 1 | 5 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 3.390225 | 4 | 3.43922 | 94.0477 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | CC(C)C[C@H](C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 | 12.292255 | 12.292255 | 0.096867 | -0.302999 | 0.831772 | 19.791667 | 329.444 | 302.228 | 329.210327 | 130 | 0 | 0.409655 | -0.446387 | 0.446387 | 0.409655 | 1.291667 | 2 | 2.625 | 16.560296 | 10.07883 | 2.304766 | -2.376492 | 2.159185 | -2.537594 | 5.677184 | 0.03582 | 2.548215 | 1.895357 | 567.724674 | 17.526733 | 14.812473 | 14.812473 | 11.490402 | 8.623982 | 8.623982 | 6.870912 | 6.870912 | 4.232271 | 4.232271 | 3.074588 | 3.074588 | -2.06 | 212,276.515708 | 18.281135 | 8.697338 | 5.241931 | 144.357134 | 9.636773 | 12.145807 | 0 | 0 | 0 | 6.09324 | 4.89991 | 4.794537 | 5.261892 | 0 | 44.17931 | 24.825916 | 19.634269 | 12.613978 | 9.5314 | 6.09324 | 5.261892 | 9.799819 | 5.917906 | 45.882597 | 19.634269 | 35.895287 | 0 | 6.069221 | 0 | 4.794537 | 0 | 0 | 47.673136 | 11.281619 | 17.249019 | 32.755485 | 30.331835 | 0 | 0 | 0 | 56.57 | 0 | 10.056429 | 0 | 18.239047 | 25.552175 | 12.965578 | 5.563451 | 4.89991 | 25.122838 | 36.94934 | 4.736863 | 5.50607 | 0 | 16.072875 | 9.469407 | 1.179937 | 0.488312 | 12.122925 | 0.448736 | 8.545071 | 0 | 0.578947 | 24 | 0 | 5 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 4 | 0 | 5 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 6.624884 | 2 | 3.26758 | 93.224 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | FC(F)O[C@@H](Cl)C(F)(F)F | 11.219213 | 11.219213 | 2.921682 | -4.946443 | 0.472871 | 15.9 | 184.491 | 182.475 | 183.971433 | 62 | 0 | 0.42843 | -0.293544 | 0.42843 | 0.293544 | 1.2 | 1.6 | 1.7 | 35.495762 | 10.695384 | 2.405001 | -2.121453 | 2.263938 | -2.273934 | 6.197368 | -0.245593 | 1.602158 | 3.734824 | 101.556411 | 8.361807 | 4.330736 | 5.086665 | 4.337223 | 1.98168 | 2.418116 | 1.254395 | 1.650787 | 0.479693 | 0.829998 | 0.167467 | 0.245228 | -0.1 | 76.903591 | 9.9 | 3.337834 | 3.837557 | 57.713624 | 0 | 0 | 0 | 5.563148 | 0 | 12.787804 | 4.736863 | 0 | 21.952075 | 0 | 11.60094 | 0 | 0 | 0 | 26.688938 | 11.60094 | 0 | 0 | 0 | 18.350952 | 0 | 0 | 0 | 0 | 0 | 21.952075 | 0 | 11.60094 | 18.350952 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 9.23 | 18.350952 | 21.952075 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.337803 | 0 | 58.597099 | 4.324691 | 0 | 0 | -2.9375 | 0 | 0 | -4.946443 | -3.510069 | 0 | 1 | 10 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 7 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 3.304456 | 0 | 2.3528 | 22.785 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=C1NC(N)=Nc2c1ncn2[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O | 11.816955 | 11.816955 | 0.026394 | -5.708102 | 0.178164 | 29.5625 | 521.209 | 503.065 | 521.011396 | 180 | 0 | 0.489543 | -0.387419 | 0.489543 | 0.387419 | 1.15625 | 1.8125 | 2.4375 | 31.298091 | 10.126518 | 2.469258 | -2.201813 | 2.659303 | -2.338797 | 7.661529 | -0.051163 | 3.121629 | 1.693327 | 1,083.571233 | 24.060113 | 15.602616 | 18.285898 | 14.584736 | 8.256572 | 12.777759 | 6.357687 | 10.777657 | 3.987991 | 7.790611 | 2.787876 | 5.817759 | -1.49 | 5,486,896.752651 | 25.138924 | 8.699206 | 5.702784 | 177.941945 | 45.57402 | 24.005827 | 18.005319 | 0 | 0 | 23.468091 | 9.090847 | 18.679123 | 13.613667 | 0 | 6.578936 | 0 | 0 | 18.631241 | 61.363719 | 40.942548 | 0 | 14.867867 | 10.726072 | 24.5398 | 6.606882 | 18.600184 | 0 | 0 | 11.050456 | 5.817863 | 0 | 23.468091 | 70.216115 | 31.577018 | 0 | 11.921829 | 17.89866 | 0 | 5.697039 | 0 | 277.74 | 54.614774 | 28.801611 | 0 | 17.471345 | 5.697039 | 0 | 10.89442 | 0 | 0 | 35.017117 | 25.150765 | 52.020317 | 0 | 43.716993 | 23.166785 | 6.21703 | 0.108824 | 0 | -4.854941 | 2.743642 | -16.701984 | 0.454545 | 32 | 9 | 18 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 6 | 0 | 14 | 8 | 21 | 3 | 8 | 0 | 1 | 1 | 0 | 2 | 6.834021 | 3 | -1.6343 | 101.4194 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 1 | 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 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C[C@@H](NC(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1)c1ccc(-n2ccnn2)cc1 | 12.398709 | 12.398709 | 0.357759 | -0.753777 | 0.378397 | 11.060606 | 436.475 | 416.315 | 436.164774 | 162 | 0 | 0.313201 | -0.341307 | 0.341307 | 0.313201 | 0.939394 | 1.787879 | 2.515152 | 16.189763 | 10.08408 | 2.171713 | -2.144958 | 2.154239 | -2.364481 | 6.392703 | -0.136126 | 3.386662 | 1.355928 | 1,306.526679 | 23.045395 | 17.765605 | 17.765605 | 16.08052 | 10.199502 | 10.199502 | 7.134213 | 7.134213 | 4.754235 | 4.754235 | 3.042653 | 3.042653 | -4.77 | 47,861,614.609544 | 21.461605 | 10.024755 | 5.682403 | 190.229315 | 10.633577 | 5.693928 | 0 | 0 | 0 | 11.814359 | 9.589074 | 9.665781 | 0 | 5.098682 | 35.399288 | 60.872192 | 17.447681 | 24.122914 | 9.589074 | 17.501746 | 0 | 25.294637 | 0 | 12.965578 | 5.316789 | 102.141399 | 0 | 17.528255 | 10.633577 | 5.687386 | 0 | 0 | 31.792208 | 9.589074 | 11.840869 | 29.786409 | 85.320568 | 0 | 5.687386 | 0 | 101.8 | 11.814359 | 9.589074 | 0 | 6.041841 | 16.944766 | 11.250838 | 0 | 41.471435 | 55.454674 | 37.770491 | 0 | 1.634261 | 0 | 28.945089 | 13.039708 | 3.520824 | 4.47438 | 19.569409 | 5.00732 | 1.809009 | 0 | 0.08 | 33 | 2 | 8 | 0 | 0 | 0 | 2 | 2 | 2 | 4 | 1 | 0 | 6 | 2 | 8 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 6.519616 | 4 | 2.878 | 123.2054 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)CNC(=O)C(=O)Nc1cc(C)nn1C(C)(C)C | 11.819476 | 11.819476 | 0.281561 | -0.711435 | 0.650754 | 11.05 | 278.356 | 256.18 | 278.174276 | 110 | 0 | 0.314337 | -0.344104 | 0.344104 | 0.314337 | 1.35 | 1.95 | 2.45 | 16.189831 | 10.115189 | 2.216062 | -2.218148 | 2.204584 | -2.370785 | 6.391267 | -0.135603 | 2.662531 | 2.807833 | 537.85907 | 15.499636 | 12.702488 | 12.702488 | 9.108079 | 6.417079 | 6.417079 | 5.847492 | 5.847492 | 2.46549 | 2.46549 | 1.584394 | 1.584394 | -2.11 | 16,494.380327 | 15.945897 | 5.897879 | 4.221028 | 118.786165 | 10.633577 | 5.817863 | 0 | 0 | 0 | 11.814359 | 9.589074 | 4.681803 | 5.098682 | 0 | 12.15204 | 34.618686 | 12.611123 | 11.232853 | 9.589074 | 17.632222 | 0 | 15.097273 | 0 | 40.157611 | 11.861545 | 23.912335 | 0 | 0 | 10.633577 | 5.817863 | 0 | 0 | 28.139601 | 15.128 | 6.923737 | 33.388877 | 18.218407 | 0 | 0 | 0 | 76.02 | 11.814359 | 9.589074 | 0 | 12.083682 | 5.817863 | 11.267033 | 0 | 17.671907 | 27.694949 | 22.311195 | 0 | 1.68677 | 0 | 23.445169 | 9.392797 | 1.268252 | -0.89404 | 1.731331 | 0 | 13.453054 | 0 | 0.5 | 20 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 4 | 2 | 6 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 4.702348 | 1 | 1.57732 | 78.4134 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | COc1ccc([N+](=O)[O-])c(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1 | 13.349946 | 13.349946 | 0.092188 | -0.965595 | 0.328508 | 23.4 | 490.517 | 460.277 | 490.217597 | 190 | 0 | 0.300373 | -0.480962 | 0.480962 | 0.300373 | 1.142857 | 1.885714 | 2.628571 | 16.628957 | 10.010659 | 2.432336 | -2.424482 | 2.263739 | -2.601955 | 6.256359 | -0.385024 | 3.088175 | 1.493645 | 983.04119 | 24.838288 | 19.758352 | 19.758352 | 16.904616 | 11.689537 | 11.689537 | 8.807909 | 8.807909 | 6.317764 | 6.317764 | 4.502174 | 4.502174 | -3.32 | 82,571,235.299434 | 24.793492 | 10.950148 | 5.849885 | 202.299189 | 24.010408 | 11.815651 | 0 | 11.573916 | 11.814359 | 5.687386 | 24.712305 | 4.983979 | 5.101408 | 0 | 0 | 19.262465 | 38.31176 | 44.943267 | 28.722974 | 23.716346 | 0 | 19.792711 | 5.101408 | 24.863516 | 66.198982 | 27.94098 | 0 | 5.879988 | 4.736863 | 5.687386 | 5.879988 | 0 | 114.545014 | 14.268263 | 10.114318 | 29.75093 | 17.234142 | 0 | 0 | 0 | 139.94 | 22.118928 | 19.703393 | 0 | 56.936011 | 6.544756 | 25.931156 | 36.777864 | 4.89991 | 5.008913 | 10.085386 | 14.210589 | 16.840644 | 0 | 44.172034 | 17.746065 | -1.693268 | -0.761042 | 2.531215 | 4.644214 | 3.235175 | 1.368296 | 0.636364 | 35 | 0 | 13 | 0 | 3 | 3 | 2 | 0 | 1 | 1 | 1 | 0 | 10 | 0 | 13 | 4 | 5 | 0 | 3 | 3 | 1 | 0 | 7.756926 | 4 | 0.5401 | 123.3449 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 6 | 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 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 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 | C[C@@H]1Cc2cc(C(=O)[C@@H](C#N)C(=O)Nc3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O | 12.940187 | 12.940187 | 0.176088 | -3.461174 | 0.540603 | 17.78125 | 455.492 | 434.324 | 455.115106 | 166 | 0 | 0.249266 | -0.486145 | 0.486145 | 0.249266 | 1.15625 | 1.875 | 2.5625 | 32.233258 | 9.953733 | 2.341751 | -2.215509 | 2.35398 | -2.341756 | 7.916779 | -0.116787 | 3.088491 | 1.539458 | 1,250.797847 | 23.043241 | 17.492288 | 18.308784 | 15.18489 | 9.95466 | 11.802972 | 7.729504 | 9.588937 | 5.337591 | 6.608774 | 3.999923 | 5.263608 | -3.58 | 14,868,823.381609 | 21.644453 | 8.163634 | 3.988989 | 185.139442 | 14.790515 | 13.213764 | 23.200175 | 15.930471 | 0 | 0 | 13.89429 | 8.417797 | 5.261892 | 0 | 0 | 49.239846 | 23.359046 | 18.012377 | 27.480597 | 33.088488 | 5.261892 | 0 | 5.917906 | 19.3864 | 29.091538 | 47.525105 | 0 | 17.568245 | 19.095731 | 11.374773 | 11.499024 | 0 | 45.619596 | 21.23865 | 17.249019 | 22.845177 | 36.398202 | 0 | 0 | 0 | 125.8 | 27.631622 | 23.268763 | 0 | 11.605292 | 48.071833 | 6.255769 | 10.371583 | 43.324794 | 0 | 5.316789 | 9.473726 | 36.383645 | 0 | 25.622011 | 12.093279 | 1.733837 | -1.960723 | 10.839359 | 1.565203 | 2.601229 | -3.461174 | 0.318182 | 32 | 1 | 9 | 0 | 2 | 2 | 1 | 2 | 0 | 2 | 2 | 0 | 7 | 1 | 10 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 5.521793 | 4 | 2.12958 | 116.426 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O | 12.303464 | 12.303464 | 0.132567 | -0.927502 | 0.48236 | 34.454545 | 325.434 | 302.25 | 325.146013 | 122 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.318182 | 1.954545 | 2.545455 | 32.166906 | 9.96239 | 2.634312 | -2.410585 | 2.510922 | -2.64553 | 8.013145 | -0.158463 | 2.604858 | 1.679673 | 500.26114 | 15.905413 | 13.065641 | 13.882138 | 10.415521 | 7.918097 | 8.79775 | 6.757707 | 8.528592 | 4.678065 | 6.235229 | 3.506554 | 5.126998 | -1.24 | 77,377.302771 | 15.647923 | 5.755633 | 2.59412 | 134.486325 | 14.906347 | 11.415714 | 6.041841 | 0 | 5.90718 | 5.969305 | 9.786942 | 4.794537 | 0 | 11.761885 | 12.841643 | 26.689118 | 17.836535 | 6.338535 | 14.695602 | 29.976905 | 0 | 9.799819 | 4.992405 | 61.735338 | 13.089513 | 0 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 68.415457 | 9.589074 | 0 | 39.530761 | 4.992405 | 0 | 0 | 0 | 73.21 | 22.800009 | 14.695602 | 0 | 11.281053 | 0 | 13.089513 | 30.583196 | 11.761885 | 20.18601 | 9.892314 | 0 | -0.47318 | 1.548595 | 31.906403 | 9.253555 | 0 | -1.078848 | -1.169894 | 6.66653 | 5.763505 | 0 | 0.8 | 22 | 1 | 6 | 0 | 3 | 3 | 1 | 0 | 0 | 0 | 3 | 0 | 4 | 1 | 7 | 3 | 3 | 0 | 3 | 3 | 0 | 0 | 4.093805 | 3 | 1.4062 | 86.0488 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 | 13.139851 | 13.139851 | 0.021204 | -0.593513 | 0.799807 | 53.782609 | 315.417 | 290.217 | 315.194677 | 124 | 0 | 0.240894 | -0.38985 | 0.38985 | 0.240894 | 1.217391 | 1.913043 | 2.521739 | 16.284294 | 9.458493 | 2.622628 | -2.613757 | 2.626093 | -2.644522 | 5.842433 | -0.177024 | 3.135433 | 1.429914 | 597.878181 | 15.982763 | 13.448195 | 13.448195 | 10.929201 | 9.127838 | 9.127838 | 9.214648 | 9.214648 | 7.509111 | 7.509111 | 6.959714 | 6.959714 | -1.12 | 338,391.603326 | 14.242288 | 4.285781 | 1.882389 | 136.362171 | 15.740105 | 6.041841 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 0 | 74.535282 | 6.041841 | 17.712113 | 9.901065 | 5.90718 | 5.261892 | 4.89991 | 28.902376 | 75.093146 | 0 | 0 | 0 | 6.069221 | 5.733667 | 0 | 0 | 0 | 39.64019 | 4.794537 | 34.499821 | 51.366573 | 0 | 0 | 0 | 0 | 90.35 | 11.642892 | 15.162956 | 0 | 23.405852 | 24.17454 | 38.52493 | 6.420822 | 4.89991 | 0 | 6.069221 | 5.733667 | 0 | 0 | 14.943391 | 20.245141 | 5.714241 | 1.557109 | 1.72222 | 7.484565 | 0 | 0 | 0.888889 | 23 | 3 | 5 | 5 | 1 | 6 | 1 | 0 | 0 | 0 | 6 | 4 | 4 | 2 | 5 | 1 | 2 | 5 | 1 | 6 | 0 | 0 | 2.653884 | 6 | 1.15798 | 82.7992 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
1 | O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O | 10.603795 | 10.603795 | 0.352839 | -1.307963 | 0.25228 | 11.090909 | 322.27 | 304.126 | 322.10123 | 126 | 0 | 0.317219 | -0.480286 | 0.480286 | 0.317219 | 0.636364 | 0.863636 | 1.045455 | 16.379457 | 10.244757 | 2.21256 | -2.253828 | 1.980856 | -2.456012 | 5.728002 | -0.142683 | 2.231137 | 4.628367 | 355.785796 | 17.284093 | 11.583479 | 11.583479 | 10.095132 | 6.097199 | 6.097199 | 4.568022 | 4.568022 | 2.373365 | 2.373365 | 1.788974 | 1.788974 | -2.24 | 23,989.1903 | 19.76 | 9.652004 | 10.535938 | 124.525597 | 25.532637 | 0 | 0 | 0 | 0 | 23.877221 | 28.977968 | 0 | 0 | 0 | 0 | 0 | 13.089513 | 32.282992 | 44.710786 | 23.877221 | 0 | 9.799819 | 0 | 6.103966 | 39.268538 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 104.582182 | 19.178149 | 0 | 0 | 0 | 0 | 0 | 0 | 175.91 | 56.160213 | 24.284676 | 0 | 13.089513 | 0 | 9.799819 | 0 | 0 | 0 | 0 | 20.42611 | 0 | 0 | 44.294244 | 44.376114 | 0 | -5.161563 | 0 | -1.307963 | -3.200833 | 0 | 0.636364 | 22 | 5 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 5 | 11 | 0 | 12 | 0 | 0 | 0 | 0 | 0 | 8.669254 | 0 | -2.7103 | 69.43 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 4 | 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 | 0 | 0 | 0 | 0 | 0 | 0 |
1 | C[C@@H](N)Cc1ccc(O)c(O)c1 | 9.122171 | 9.122171 | 0.063836 | -0.094051 | 0.575237 | 12.833333 | 167.208 | 154.104 | 167.094629 | 66 | 0 | 0.157163 | -0.50426 | 0.50426 | 0.157163 | 1.333333 | 2 | 2.5 | 16.302879 | 10.076806 | 2.015696 | -2.052631 | 2.245624 | -2.170246 | 5.401415 | 0.402734 | 1.956738 | 2.822491 | 271.231087 | 9.137828 | 6.988285 | 6.988285 | 5.592224 | 3.857733 | 3.857733 | 3.004475 | 3.004475 | 1.597503 | 1.597503 | 1.067768 | 1.067768 | -1.22 | 420.698637 | 8.872764 | 3.451271 | 2.134223 | 71.454588 | 15.946722 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 31.040744 | 6.041841 | 0 | 10.213055 | 0 | 0 | 0 | 5.733667 | 19.3864 | 0 | 23.762553 | 0 | 11.499024 | 5.733667 | 0 | 11.499024 | 0 | 16.254896 | 6.420822 | 0 | 12.487189 | 18.199101 | 0 | 0 | 0 | 66.48 | 0 | 0 | 0 | 17.540864 | 6.420822 | 5.563451 | 12.132734 | 6.066367 | 6.923737 | 0 | 15.946722 | 0 | 0 | 0 | 18.118752 | 6.499256 | -0.183727 | 4.804067 | 0.702222 | 1.892763 | 0 | 0.333333 | 12 | 4 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 3 | 3 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2.551859 | 1 | 0.9875 | 47.125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 |
0 | Cc1ccc(N2CCOC[C@]3(CC(=O)N(CCCC#N)C3)C2)c(C)c1 | 12.477858 | 12.477858 | 0.141317 | -0.141317 | 0.790235 | 23.8 | 341.455 | 314.239 | 341.210327 | 134 | 0 | 0.222876 | -0.37888 | 0.37888 | 0.222876 | 1.32 | 2.16 | 2.92 | 16.476538 | 9.867882 | 2.450013 | -2.330529 | 2.361966 | -2.408065 | 5.79433 | -0.127434 | 2.737049 | 1.755802 | 682.009106 | 17.863597 | 15.254149 | 15.254149 | 12.027606 | 9.07656 | 9.07656 | 7.51782 | 7.51782 | 5.254858 | 5.254858 | 4.095679 | 4.095679 | -2.06 | 440,298.183014 | 17.753082 | 7.4479 | 3.959139 | 149.716245 | 14.536682 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 5.261892 | 0 | 17.696186 | 31.898115 | 50.123046 | 19.282985 | 9.5314 | 11.594566 | 5.261892 | 4.89991 | 5.41499 | 33.109939 | 44.292699 | 29.326004 | 0 | 6.069221 | 4.89991 | 5.687386 | 0 | 0 | 50.199879 | 9.5314 | 30.593578 | 30.389368 | 18.199101 | 0 | 0 | 0 | 56.57 | 0 | 4.794537 | 0 | 11.32217 | 32.600164 | 26.055091 | 16.814289 | 0 | 4.89991 | 43.015707 | 9.998755 | 5.896978 | 0 | 16.783444 | 8.711606 | 3.636323 | 0.198165 | 8.699248 | 1.794534 | 8.696369 | 0 | 0.6 | 25 | 0 | 5 | 0 | 2 | 2 | 1 | 1 | 0 | 1 | 1 | 0 | 4 | 0 | 5 | 2 | 4 | 0 | 2 | 2 | 1 | 0 | 5.288927 | 3 | 2.66252 | 97.425 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 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 | 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 |
1 | COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@H]4[C@@H](C2)NCC[C@]314 | 10.568315 | 10.568315 | 0.005 | -0.358281 | 0.819237 | 42.190476 | 287.359 | 266.191 | 287.152144 | 112 | 0 | 0.165449 | -0.492857 | 0.492857 | 0.165449 | 1.380952 | 2.285714 | 3.142857 | 16.535008 | 9.51616 | 2.639454 | -2.55526 | 2.621263 | -2.656112 | 5.606896 | -0.076108 | 2.828576 | 1.807729 | 616.297938 | 14.18987 | 12.263346 | 12.263346 | 10.253185 | 8.039178 | 8.039178 | 6.975822 | 6.975822 | 6.301051 | 6.301051 | 5.585196 | 5.585196 | -1.26 | 150,327.478001 | 12.30056 | 3.929684 | 1.292577 | 123.993628 | 19.897042 | 6.103966 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.066367 | 49.775768 | 17.020283 | 13.213764 | 14.580253 | 0 | 0 | 5.316789 | 5.917906 | 49.348051 | 13.654554 | 23.259637 | 0 | 11.499024 | 14.790515 | 0 | 11.499024 | 0 | 37.010855 | 11.835812 | 5.917906 | 30.389368 | 12.132734 | 0 | 0 | 0 | 50.72 | 0 | 5.106527 | 0 | 17.622923 | 11.959747 | 43.727067 | 11.126903 | 7.109798 | 6.066367 | 11.383156 | 9.473726 | 11.834882 | 0 | 0 | 14.272334 | 2.745 | 2.312281 | 4.746875 | 3.623317 | 1.017695 | 1.697615 | 0.647059 | 21 | 2 | 4 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 5 | 2 | 4 | 2 | 4 | 2 | 1 | 1 | 1 | 2 | 1 | 0 | 2.301777 | 5 | 1.3829 | 77.9305 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | CCn1cc(C(=O)N2CCC[C@@H]([C@@H]3CCN(CC#N)C3)C2)c(C)n1 | 12.896203 | 12.896203 | 0.128498 | 0.128498 | 0.791623 | 24.958333 | 329.448 | 302.232 | 329.22156 | 130 | 0 | 0.256828 | -0.338254 | 0.338254 | 0.256828 | 1.333333 | 2.125 | 2.833333 | 16.153156 | 9.844361 | 2.338786 | -2.353894 | 2.310704 | -2.423194 | 5.946724 | 0.062872 | 3.211099 | 1.638654 | 631.843903 | 17.104084 | 14.740328 | 14.740328 | 11.617724 | 9.046172 | 9.046172 | 7.079338 | 7.079338 | 5.515624 | 5.515624 | 4.130373 | 4.130373 | -1.87 | 436,269.483595 | 16.969372 | 7.350459 | 3.461839 | 143.574875 | 4.89991 | 0 | 0 | 0 | 5.90718 | 0 | 14.37625 | 0 | 10.360573 | 0 | 0 | 51.490508 | 32.375869 | 23.871357 | 4.794537 | 5.90718 | 5.261892 | 19.580304 | 11.835812 | 39.654696 | 32.723782 | 17.454223 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 58.211266 | 6.544756 | 30.090662 | 42.238119 | 6.196844 | 0 | 0 | 0 | 65.16 | 0 | 4.794537 | 0 | 5.90718 | 18.380568 | 56.822805 | 6.420822 | 0 | 29.626031 | 16.067813 | 5.261892 | 1.834061 | 0 | 17.152152 | 13.263805 | 1.569504 | 1.310286 | 2.24781 | 5.306385 | 8.982664 | 0 | 0.722222 | 24 | 0 | 6 | 0 | 2 | 2 | 1 | 0 | 1 | 1 | 2 | 0 | 5 | 0 | 6 | 3 | 4 | 0 | 2 | 2 | 0 | 0 | 5.197195 | 3 | 1.9091 | 91.4255 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)CCOCCOC | 12.500255 | 12.500255 | 0.048729 | -3.659905 | 0.444723 | 11.541667 | 353.404 | 334.252 | 353.115775 | 130 | 0 | 0.249929 | -0.382298 | 0.382298 | 0.249929 | 1.25 | 2.083333 | 2.75 | 32.227892 | 10.3912 | 2.248798 | -2.081883 | 2.184005 | -2.184341 | 7.908135 | 0.07845 | 3.003114 | 2.228811 | 760.72692 | 17.416003 | 13.329351 | 14.145848 | 11.597684 | 7.19777 | 8.850035 | 4.720158 | 6.723051 | 3.027153 | 4.589655 | 1.920753 | 3.102607 | -2.17 | 293,548.361196 | 18.172742 | 8.617626 | 4.432031 | 139.837097 | 9.473726 | 5.693928 | 5.824404 | 14.99369 | 0 | 0 | 9.551078 | 13.401776 | 0 | 16.776299 | 6.07602 | 0 | 26.048241 | 31.770343 | 17.891523 | 9.837253 | 0 | 24.73242 | 0 | 11.701193 | 32.683297 | 31.245487 | 0 | 11.518332 | 0 | 0 | 0 | 0 | 65.833514 | 25.855735 | 0 | 0 | 36.401923 | 0 | 11.518332 | 0 | 109.09 | 9.837253 | 8.417797 | 0 | 24.060928 | 24.732096 | 0 | 23.15763 | 13.185818 | 0 | 26.744256 | 9.473726 | 36.502207 | 0 | 8.090773 | 7.638366 | 0.434856 | 0.119256 | 0 | 6.081343 | 4.662286 | -2.11242 | 0.428571 | 24 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 9 | 0 | 10 | 2 | 10 | 0 | 0 | 0 | 0 | 0 | 6.525246 | 2 | 0.3578 | 85.9928 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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