Unnamed: 0 int64 | MaxAbsEStateIndex float64 | MaxEStateIndex float64 | MinAbsEStateIndex float64 | MinEStateIndex float64 | qed float64 | MolWt float64 | HeavyAtomMolWt float64 | ExactMolWt float64 | NumValenceElectrons int64 | NumRadicalElectrons int64 | MaxPartialCharge float64 | MinPartialCharge float64 | MaxAbsPartialCharge float64 | MinAbsPartialCharge float64 | FpDensityMorgan1 float64 | FpDensityMorgan2 float64 | FpDensityMorgan3 float64 | BCUT2D_MWHI float64 | BCUT2D_MWLOW float64 | BCUT2D_CHGHI float64 | BCUT2D_CHGLO float64 | BCUT2D_LOGPHI float64 | BCUT2D_LOGPLOW float64 | BCUT2D_MRHI float64 | BCUT2D_MRLOW float64 | AvgIpc float64 | BalabanJ float64 | BertzCT float64 | Chi0 float64 | Chi0n float64 | Chi0v float64 | Chi1 float64 | Chi1n float64 | Chi1v float64 | Chi2n float64 | Chi2v float64 | Chi3n float64 | Chi3v float64 | Chi4n float64 | Chi4v float64 | HallKierAlpha float64 | Ipc float64 | Kappa1 float64 | Kappa2 float64 | Kappa3 float64 | LabuteASA float64 | PEOE_VSA1 float64 | PEOE_VSA10 float64 | PEOE_VSA11 float64 | PEOE_VSA12 float64 | PEOE_VSA13 float64 | PEOE_VSA14 float64 | PEOE_VSA2 float64 | PEOE_VSA3 float64 | PEOE_VSA4 float64 | PEOE_VSA5 float64 | PEOE_VSA6 float64 | PEOE_VSA7 float64 | PEOE_VSA8 float64 | PEOE_VSA9 float64 | SMR_VSA1 float64 | SMR_VSA10 float64 | SMR_VSA2 float64 | SMR_VSA3 float64 | SMR_VSA4 float64 | SMR_VSA5 float64 | SMR_VSA6 float64 | SMR_VSA7 float64 | SMR_VSA8 float64 | SMR_VSA9 float64 | SlogP_VSA1 float64 | SlogP_VSA10 float64 | SlogP_VSA11 float64 | SlogP_VSA12 float64 | SlogP_VSA2 float64 | SlogP_VSA3 float64 | SlogP_VSA4 float64 | SlogP_VSA5 float64 | SlogP_VSA6 float64 | SlogP_VSA7 float64 | SlogP_VSA8 float64 | SlogP_VSA9 float64 | TPSA float64 | EState_VSA1 float64 | EState_VSA10 float64 | EState_VSA11 float64 | EState_VSA2 float64 | EState_VSA3 float64 | EState_VSA4 float64 | EState_VSA5 float64 | EState_VSA6 float64 | EState_VSA7 float64 | EState_VSA8 float64 | EState_VSA9 float64 | VSA_EState1 float64 | VSA_EState10 float64 | VSA_EState2 float64 | VSA_EState3 float64 | VSA_EState4 float64 | VSA_EState5 float64 | VSA_EState6 float64 | VSA_EState7 float64 | VSA_EState8 float64 | VSA_EState9 float64 | FractionCSP3 float64 | HeavyAtomCount int64 | NHOHCount int64 | NOCount int64 | NumAliphaticCarbocycles int64 | NumAliphaticHeterocycles int64 | NumAliphaticRings int64 | NumAromaticCarbocycles int64 | NumAromaticHeterocycles int64 | NumAromaticRings int64 | NumHAcceptors int64 | NumHDonors int64 | NumHeteroatoms int64 | NumRotatableBonds int64 | NumSaturatedCarbocycles int64 | NumSaturatedHeterocycles int64 | NumSaturatedRings int64 | RingCount int64 | MolLogP float64 | MolMR float64 | fr_Al_COO int64 | fr_Al_OH int64 | fr_Al_OH_noTert int64 | fr_ArN int64 | fr_Ar_COO int64 | fr_Ar_N int64 | fr_Ar_NH int64 | fr_Ar_OH int64 | fr_COO int64 | fr_COO2 int64 | fr_C_O int64 | fr_C_O_noCOO int64 | fr_C_S int64 | fr_HOCCN int64 | fr_Imine int64 | fr_NH0 int64 | fr_NH1 int64 | fr_NH2 int64 | fr_N_O int64 | fr_Ndealkylation1 int64 | fr_Ndealkylation2 int64 | fr_Nhpyrrole int64 | fr_SH int64 | fr_aldehyde int64 | fr_alkyl_carbamate int64 | fr_alkyl_halide int64 | fr_allylic_oxid int64 | fr_amide int64 | fr_amidine int64 | fr_aniline int64 | fr_aryl_methyl int64 | fr_azide int64 | fr_azo int64 | fr_barbitur int64 | fr_benzene int64 | fr_benzodiazepine int64 | fr_bicyclic int64 | fr_diazo int64 | fr_dihydropyridine int64 | fr_epoxide int64 | fr_ester int64 | fr_ether int64 | fr_furan int64 | fr_guanido int64 | fr_halogen int64 | fr_hdrzine int64 | fr_hdrzone int64 | fr_imidazole int64 | fr_imide int64 | fr_isocyan int64 | fr_isothiocyan int64 | fr_ketone int64 | fr_ketone_Topliss int64 | fr_lactam int64 | fr_lactone int64 | fr_methoxy int64 | fr_morpholine int64 | fr_nitrile int64 | fr_nitro int64 | fr_nitro_arom int64 | fr_nitro_arom_nonortho int64 | fr_nitroso int64 | fr_oxazole int64 | fr_oxime int64 | fr_para_hydroxylation int64 | fr_phenol int64 | fr_phenol_noOrthoHbond int64 | fr_phos_acid int64 | fr_phos_ester int64 | fr_piperdine int64 | fr_piperzine int64 | fr_priamide int64 | fr_prisulfonamd int64 | fr_pyridine int64 | fr_quatN int64 | fr_sulfide int64 | fr_sulfonamd int64 | fr_sulfone int64 | fr_term_acetylene int64 | fr_tetrazole int64 | fr_thiazole int64 | fr_thiocyan int64 | fr_thiophene int64 | fr_unbrch_alkane int64 | fr_urea int64 | SMILE string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,700 | 6.480285 | 6.480285 | 0.249002 | 0.249002 | 0.427957 | 347.37 | 330.234 | 347.115758 | 130 | 0 | 0.230801 | -0.492845 | 0.492845 | 0.230801 | 0.807692 | 1.576923 | 2.346154 | 16.696796 | 9.945153 | 2.181548 | -2.149499 | 2.444711 | -1.946604 | 6.229949 | 0.173741 | 3.116614 | 1.942682 | 1,199.655923 | 17.836134 | 14.458902 | 14.458902 | 12.70704 | 8.302437 | 8.302437 | 6.276715 | 6.276715 | 4.975659 | 4.975659 | 3.805727 | 3.805727 | -3.34 | 1,892,174.187488 | 14.957414 | 5.326974 | 1.909967 | 149.359464 | 24.681119 | 0 | 22.998047 | 6.792942 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 51.876732 | 16.459835 | 14.219595 | 18.947452 | 38.004732 | 0 | 0 | 0 | 0 | 26.746205 | 42.464569 | 0 | 22.998047 | 24.681119 | 5.687386 | 22.998047 | 0 | 21.012537 | 0 | 0 | 0 | 42.464569 | 0 | 32.317345 | 0 | 62.94 | 0 | 0 | 0 | 6.792942 | 17.18641 | 43.816369 | 0 | 14.219595 | 30.331835 | 12.132734 | 24.681119 | 22.046007 | 0 | 0 | 6.157787 | 7.164098 | 2.881218 | 14.068397 | 0 | 0.249002 | 3.266824 | 0.142857 | 26 | 2 | 5 | 0 | 1 | 1 | 4 | 0 | 4 | 5 | 1 | 5 | 2 | 0 | 0 | 0 | 5 | 4.4743 | 102.5994 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 0 | 0 | 4 | 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 | COC1=C(C2=CC(=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)N)OC |
2,701 | 5.626542 | 5.626542 | 0.273449 | 0.273449 | 0.408941 | 348.378 | 330.234 | 348.123034 | 130 | 0 | 0.230801 | -0.492841 | 0.492841 | 0.230801 | 0.846154 | 1.615385 | 2.384615 | 16.6968 | 9.998229 | 2.214586 | -2.118728 | 2.409483 | -2.283123 | 6.147481 | -0.642277 | 3.116614 | 1.942682 | 1,199.655923 | 17.836134 | 14.828765 | 14.828765 | 12.70704 | 8.404106 | 8.404106 | 6.390647 | 6.390647 | 5.034164 | 5.034164 | 3.867174 | 3.867174 | -3.21 | 1,892,174.187488 | 15.076945 | 5.392889 | 1.93968 | 149.814134 | 18.947452 | 7.047672 | 29.194891 | 12.309643 | 0 | 0 | 0 | 0 | 4.5671 | 0 | 6.066367 | 35.71806 | 5.386224 | 30.378268 | 23.514551 | 32.447822 | 0 | 0 | 7.047672 | 0 | 21.012537 | 42.595046 | 0 | 22.998047 | 23.514551 | 0 | 22.998047 | 0 | 21.012537 | 7.047672 | 0 | 0 | 42.595046 | 0 | 32.447822 | 0 | 40.8 | 0 | 0 | 0 | 6.792942 | 0 | 55.445869 | 0 | 14.219595 | 19.180406 | 35.029411 | 18.947452 | 24.30492 | 0 | 0 | 5.539528 | 1.13937 | 3.056387 | 12.39749 | 2.086353 | 0.273449 | 5.36917 | 0.190476 | 26 | 0 | 5 | 0 | 1 | 1 | 3 | 1 | 4 | 4 | 0 | 5 | 2 | 0 | 0 | 0 | 5 | 3.7166 | 99.363 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 6 | 0 | 0 | 0 | 0 | 4 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 |
2,702 | 10.926111 | 10.926111 | 0.139769 | -1.195093 | 0.503691 | 187.151 | 178.079 | 187.048072 | 72 | 0 | 0.320676 | -0.48007 | 0.48007 | 0.320676 | 1.153846 | 1.538462 | 1.846154 | 16.374001 | 9.973525 | 2.337299 | -2.238692 | 2.092136 | -2.525268 | 5.915949 | -0.147112 | 2.025521 | 2.679753 | 237.608517 | 10.008072 | 6.688086 | 6.688086 | 6.002908 | 3.73789 | 3.73789 | 2.895237 | 2.895237 | 1.86215 | 1.86215 | 1.216575 | 1.216575 | -1.43 | 652.217654 | 9.65643 | 3.525769 | 2.251193 | 73.545969 | 10.213055 | 17.866927 | 0 | 0 | 0 | 11.938611 | 19.7004 | 0 | 0 | 0 | 0 | 0 | 12.841643 | 0 | 24.596666 | 17.721856 | 0 | 5.316789 | 0 | 24.925325 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 40.018592 | 14.383612 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 103.7 | 24.022292 | 14.383612 | 0 | 18.624888 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 10.213055 | 0 | 0 | 31.846927 | 19.458674 | 0 | -2.724861 | -2.134537 | -0.279537 | 0 | 0 | 0.571429 | 13 | 3 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 3 | 6 | 2 | 0 | 1 | 1 | 1 | -1.1547 | 40.2243 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1C(NC(CC1=O)C(=O)O)C(=O)O |
2,703 | 11.339015 | 11.339015 | 0.180716 | -0.681272 | 0.622428 | 406.607 | 364.271 | 406.30831 | 166 | 0 | 0.30285 | -0.48123 | 0.48123 | 0.30285 | 1 | 1.689655 | 2.413793 | 16.365286 | 9.40199 | 2.612434 | -2.651324 | 2.667726 | -2.605866 | 5.661056 | -0.195166 | 2.662287 | 1.581947 | 619.944612 | 20.974327 | 18.646866 | 18.646866 | 13.664375 | 12.244408 | 12.244408 | 11.715917 | 11.715917 | 10.470867 | 10.470867 | 8.926365 | 8.926365 | -0.61 | 2,736,279.66806 | 21.615577 | 7.819748 | 3.563654 | 176.018761 | 15.319582 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 27.192033 | 104.124812 | 6.420822 | 12.207933 | 20.114119 | 5.969305 | 0 | 0 | 46.337417 | 103.608182 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.49682 | 4.794537 | 46.337417 | 91.400249 | 0 | 0 | 0 | 0 | 77.76 | 5.969305 | 15.007592 | 0 | 29.458735 | 35.507436 | 32.104108 | 32.104108 | 0 | 0 | 20.771212 | 5.106527 | 0 | 0 | 11.12145 | 30.726914 | 0.502002 | 2.317856 | 0 | 10.459967 | 7.205145 | 0 | 0.96 | 29 | 3 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 3 | 3 | 4 | 4 | 4 | 0 | 4 | 4 | 4.868 | 113.2644 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCC(=O)O)C1CCCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
2,704 | 13.653997 | 13.653997 | 0.103125 | -1.30995 | 0.324575 | 526.634 | 488.33 | 526.279135 | 206 | 0 | 0.245676 | -0.364827 | 0.364827 | 0.245676 | 1 | 1.736842 | 2.447368 | 16.583622 | 9.978125 | 2.418349 | -2.343409 | 2.217013 | -2.642615 | 5.987299 | -0.144069 | 3.623935 | 1.477951 | 1,054.683387 | 27.285882 | 22.163924 | 22.163924 | 18.152704 | 13.575866 | 13.575866 | 10.968477 | 10.968477 | 7.46936 | 7.46936 | 5.099847 | 5.099847 | -3.27 | 349,710,526.309411 | 27.756446 | 12.063059 | 6.975791 | 222.773212 | 25.587138 | 29.768414 | 5.783245 | 23.628719 | 0 | 0 | 23.972686 | 0 | 0 | 0 | 43.173479 | 45.094212 | 19.3864 | 6.606882 | 28.709549 | 29.411964 | 0 | 20.850276 | 0 | 94.982462 | 13.151638 | 35.895287 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 77.231926 | 35.13037 | 0 | 64.356677 | 30.331835 | 0 | 0 | 0 | 137.21 | 35.478807 | 23.972686 | 0 | 30.122392 | 51.676568 | 11.984273 | 0 | 18.747384 | 30.331835 | 15.950366 | 4.736863 | 5.011047 | 0 | 66.933607 | 8.484782 | -0.428741 | -1.477442 | 6.96836 | 4.008837 | 4.082883 | 0 | 0.607143 | 38 | 3 | 10 | 0 | 3 | 3 | 1 | 0 | 1 | 6 | 3 | 10 | 9 | 0 | 3 | 3 | 4 | 1.0165 | 138.7961 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 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 | 2 | 0 | CC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)C3CO3)CC4=CC=CC=C4)C |
2,705 | 8.048611 | 8.048611 | 1.905093 | -1.972222 | 0.40905 | 165.403 | 162.379 | 163.919862 | 44 | 0 | 0.240005 | -0.364688 | 0.364688 | 0.240005 | 1.142857 | 1.285714 | 1.285714 | 35.582515 | 10.751798 | 2.277062 | -2.103959 | 2.277876 | -2.23177 | 6.674114 | -0.035458 | 1.31432 | 3.541197 | 56.445472 | 6.07735 | 3.105671 | 5.373458 | 2.943376 | 1.37202 | 2.505913 | 0.915281 | 3.284221 | 0.29277 | 0.87831 | 0 | 0 | 0.79 | 17.086166 | 7.79 | 2.374989 | 3.379102 | 55.602459 | 10.213055 | 0 | 6.290027 | 3.792536 | 0 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 0 | 0 | 0 | 10.213055 | 34.80282 | 0 | 0 | 0 | 10.082563 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34.80282 | 20.295617 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.46 | 10.082563 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45.015874 | -1.972222 | 14.696759 | 0 | 16.097222 | 0 | 0 | 0 | -1.905093 | 0 | 0 | 1 | 7 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0.6673 | 28.5156 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(Cl)(Cl)Cl)(O)O |
2,706 | 10.445115 | 10.445115 | 0.214655 | -0.7435 | 0.711061 | 304.217 | 285.065 | 303.079284 | 106 | 0 | 0.302851 | -0.48123 | 0.48123 | 0.302851 | 1.105263 | 1.684211 | 2.157895 | 35.496753 | 10.077904 | 2.050526 | -2.225519 | 2.163923 | -2.269504 | 6.182859 | -0.13661 | 2.388632 | 2.554183 | 375.537284 | 14.087576 | 10.817753 | 12.329611 | 9.168234 | 6.34679 | 7.415835 | 4.278752 | 5.034681 | 2.866448 | 3.20451 | 1.891212 | 2.299288 | -0.93 | 16,338.240946 | 16.12534 | 9.050251 | 6.168099 | 123.673062 | 10.006437 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 23.20188 | 12.132734 | 30.537829 | 36.957728 | 0 | 9.901065 | 34.858571 | 0 | 0 | 0 | 19.262465 | 29.749429 | 29.82892 | 0 | 0 | 4.89991 | 5.687386 | 0 | 23.20188 | 35.925352 | 11.215359 | 0 | 18.405095 | 24.265468 | 0 | 0 | 0 | 40.54 | 5.969305 | 4.794537 | 0 | 6.420822 | 18.180829 | 30.761172 | 0 | 0 | 24.265468 | 4.89991 | 28.308407 | 0 | 11.541974 | 12.585025 | 8.59484 | 2.254613 | 0.389936 | 8.142549 | 1.67234 | 1.540945 | 0 | 0.5 | 19 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 5 | 9 | 0 | 0 | 0 | 1 | 3.3779 | 80.6688 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl |
2,707 | 11.698511 | 11.698511 | 0.200727 | -1.445118 | 0.220231 | 423.205 | 407.077 | 422.028371 | 148 | 0 | 0.305948 | -0.481219 | 0.481219 | 0.305948 | 1.185185 | 1.777778 | 2.259259 | 35.539169 | 10.021186 | 2.267445 | -2.241802 | 2.211238 | -2.446522 | 6.5304 | -0.384454 | 2.619487 | 2.852743 | 695.562259 | 20.560113 | 13.709832 | 15.22169 | 12.611969 | 7.498249 | 8.371121 | 5.286008 | 6.382273 | 3.319277 | 3.715669 | 1.946879 | 2.072867 | -2.43 | 498,027.267126 | 22.6107 | 10.65418 | 7.769221 | 162.711832 | 20.266706 | 12.710848 | 4.83627 | 0 | 11.594566 | 11.938611 | 24.49793 | 0 | 0 | 0 | 23.20188 | 17.696186 | 12.132734 | 23.806795 | 34.25684 | 46.735056 | 0 | 5.316789 | 0 | 29.82372 | 6.606882 | 39.943238 | 0 | 0 | 5.316789 | 5.687386 | 0 | 23.20188 | 50.467149 | 19.120475 | 10.114318 | 24.509061 | 24.265468 | 0 | 0 | 0 | 156.07 | 59.199703 | 29.604457 | 0 | 11.250838 | 0 | 12.132734 | 12.132734 | 0 | 0 | 5.316789 | 33.04527 | 4.868399 | 10.899354 | 42.30665 | 31.924242 | 0.001291 | -2.88744 | 3.678365 | -2.238128 | -0.497178 | 0 | 0.4 | 27 | 3 | 10 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 3 | 12 | 10 | 0 | 0 | 0 | 1 | 1.3247 | 93.3097 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] |
2,708 | 6.046993 | 6.046993 | 0.316821 | 0.316821 | 0.853075 | 300.833 | 279.665 | 300.139326 | 110 | 0 | 0.06022 | -0.303825 | 0.303825 | 0.06022 | 0.809524 | 1.380952 | 2 | 35.495691 | 9.962368 | 2.245678 | -2.381406 | 2.296506 | -2.457216 | 6.300891 | 0.127002 | 2.52403 | 1.928963 | 559.532015 | 14.65649 | 12.374321 | 13.13025 | 10.237183 | 7.468707 | 7.846671 | 5.704016 | 6.140452 | 4.20407 | 4.456046 | 2.974607 | 3.100596 | -1.35 | 89,330.484981 | 14.581575 | 6.608743 | 3.461054 | 131.495252 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 54.065509 | 30.307309 | 31.201659 | 6.041841 | 0 | 11.60094 | 0 | 9.799819 | 0 | 6.041841 | 33.226698 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 43.026517 | 0 | 0 | 17.168744 | 54.597304 | 5.022633 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 6.041841 | 31.201659 | 11.126903 | 0 | 12.132734 | 59.312061 | 11.60094 | 0 | 6.046993 | 4.957328 | 0.795314 | 2.66623 | 0 | 19.351223 | 0 | 4.435736 | 2.191621 | 0.333333 | 21 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 3 | 0 | 1 | 1 | 3 | 3.6768 | 88.807 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl |
2,709 | 6.676782 | 6.676782 | 0.130401 | -1.42912 | 0.480073 | 411.798 | 403.734 | 407.813422 | 104 | 0 | 0.159388 | -0.121375 | 0.159388 | 0.121375 | 0.777778 | 1.277778 | 1.833333 | 35.540477 | 9.79956 | 2.873337 | -2.392287 | 2.781458 | -2.502171 | 6.625542 | 0.298766 | 2.693503 | 2.202987 | 399.338918 | 13.671208 | 8.694924 | 14.742356 | 8.113932 | 5.433331 | 8.690932 | 5.242421 | 9.825539 | 4.647996 | 10.554149 | 3.819842 | 8.222826 | 2.32 | 10,895.21969 | 15.224729 | 4.194025 | 1.328401 | 145.432366 | 0 | 9.748345 | 4.333354 | 0 | 0 | 0 | 0 | 0 | 0 | 69.605639 | 23.20188 | 12.338728 | 5.917906 | 21.508351 | 0 | 92.807519 | 0 | 0 | 11.835812 | 42.010872 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 92.807519 | 35.59005 | 0 | 11.835812 | 6.420822 | 0 | 0 | 0 | 0 | 0 | 24.835874 | 0 | 0 | 22.589988 | 6.420822 | 0 | 0 | 0 | 0 | 0 | 92.807519 | -1.42912 | 51.48686 | -2.264051 | -1.871775 | 0 | -0.372685 | 0 | 0.58966 | 0 | 0 | 1 | 18 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 3 | 0 | 3 | 3 | 5.2084 | 81.766 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2C(C(C1Cl)Cl)C3(C(C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
2,710 | 10.453944 | 10.453944 | 0.229193 | 0.229193 | 0.873453 | 299.761 | 285.649 | 299.08254 | 106 | 0 | 0.145458 | -0.287943 | 0.287943 | 0.145458 | 1.190476 | 1.952381 | 2.666667 | 35.495691 | 10.091227 | 2.165017 | -2.186066 | 2.153712 | -2.314413 | 6.301081 | -0.01194 | 2.631677 | 2.418329 | 815.160888 | 14.819626 | 11.492728 | 12.248657 | 10.185872 | 6.549122 | 6.927086 | 4.68539 | 5.121826 | 3.317872 | 3.552969 | 2.343132 | 2.515235 | -2.17 | 81,645.161612 | 13.796676 | 5.675617 | 2.680121 | 126.854849 | 0 | 12.380376 | 0 | 0 | 0 | 0 | 10.199658 | 10.055622 | 0 | 0 | 41.932775 | 18.199101 | 22.852407 | 11.05427 | 5.207253 | 23.133599 | 0 | 5.063218 | 9.984809 | 0 | 13.592428 | 69.692902 | 0 | 0 | 10.57588 | 0 | 0 | 11.60094 | 29.698519 | 0 | 0 | 5.563451 | 58.515746 | 5.022633 | 5.697039 | 0 | 48.19 | 0 | 5.207253 | 0 | 6.544756 | 16.555292 | 16.139332 | 5.063218 | 13.114039 | 42.464569 | 9.984809 | 11.60094 | 0 | 6.115296 | 8.60308 | 13.756247 | 1.575528 | 0.56204 | 15.107251 | 0 | 0.229193 | 1.662476 | 0.125 | 21 | 1 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 1 | 5 | 1 | 0 | 0 | 0 | 3 | 1.8492 | 83.0365 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O |
2,711 | 5.848516 | 5.848516 | 0.124071 | 0.124071 | 0.172866 | 505.458 | 475.218 | 504.203196 | 182 | 0 | 0.218054 | -0.369289 | 0.369289 | 0.218054 | 0.588235 | 0.941176 | 1.294118 | 35.496785 | 10.173369 | 1.985325 | -2.050676 | 2.133918 | -2.258133 | 6.305231 | 0.653283 | 2.782197 | 1.605501 | 931.485721 | 24.760938 | 18.715627 | 20.227485 | 16.312571 | 10.649496 | 11.405425 | 7.151926 | 8.024798 | 4.317092 | 4.821044 | 2.700016 | 2.951993 | -3.5 | 23,218,432.962047 | 26.749937 | 14.608368 | 11.39021 | 208.785028 | 33.568247 | 0 | 0 | 23.838218 | 0 | 0 | 9.984809 | 0 | 9.984809 | 0 | 36.043523 | 61.37258 | 34.509552 | 0 | 0 | 58.414871 | 0 | 0 | 42.904289 | 25.683286 | 23.72309 | 58.576203 | 0 | 0 | 33.568247 | 11.374773 | 0 | 23.20188 | 36.927731 | 0 | 0 | 25.683286 | 68.500555 | 10.045267 | 0 | 0 | 177.58 | 0 | 0 | 0 | 23.838218 | 23.134779 | 37.058059 | 0 | 48.530937 | 0 | 30.603196 | 46.13655 | 0 | 11.697032 | 16.475783 | 7.113163 | 24.762868 | 0.564225 | 14.136609 | 3.682544 | 1.123332 | 0 | 0.272727 | 34 | 10 | 10 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 6 | 12 | 9 | 0 | 0 | 0 | 2 | 3.3366 | 144.841 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl |
2,712 | 12.749807 | 12.749807 | 0.048986 | -1.033395 | 0.622765 | 404.934 | 375.702 | 404.175437 | 152 | 0 | 0.303142 | -0.450641 | 0.450641 | 0.303142 | 1.107143 | 1.785714 | 2.428571 | 35.495705 | 9.475969 | 2.672231 | -2.572389 | 2.676411 | -2.57771 | 6.322535 | -0.184691 | 2.899239 | 1.790032 | 826.458959 | 20.482763 | 17.14035 | 17.896279 | 13.049002 | 10.383689 | 10.761653 | 9.718395 | 10.125596 | 8.564714 | 8.894302 | 7.134916 | 7.550809 | -1.42 | 1,615,357.5254 | 19.877406 | 6.287113 | 2.457111 | 171.266825 | 4.736863 | 0 | 17.167541 | 0 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 31.524434 | 73.845679 | 23.791836 | 0 | 19.120475 | 29.136735 | 0 | 0 | 28.583699 | 71.820929 | 0 | 22.757431 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 23.136846 | 19.120475 | 28.583699 | 66.219879 | 22.757431 | 0 | 0 | 0 | 60.44 | 5.601051 | 14.383612 | 0 | 40.201588 | 23.791836 | 31.256391 | 6.923737 | 12.999757 | 0 | 19.923495 | 16.337803 | 5.786958 | 6.707071 | 36.647415 | 0.68876 | -0.531681 | 0.584334 | 0 | 8.484141 | 7.327446 | 0 | 0.695652 | 28 | 0 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 0 | 5 | 2 | 2 | 0 | 2 | 4 | 4.7517 | 106.59 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C |
2,713 | 8.577929 | 8.577929 | 0.097099 | -1.14204 | 0.506368 | 368.206 | 356.11 | 369.028825 | 62 | 0 | null | null | null | null | 1.909091 | 2.545455 | 2.909091 | null | null | null | null | null | null | null | null | 1.972583 | 3.428336 | 125.050045 | 8.690234 | 6.509447 | 12.763106 | 5.201907 | 3.343544 | 13.999388 | 2.101509 | 9.131903 | 1.27527 | 6.541788 | 0.643346 | 5.435082 | 0.455065 | 226.846993 | 11.455065 | 7.122962 | 6.837655 | 81.667656 | 0 | 0 | 0 | 0 | 0 | 81.889984 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.870981 | 14.280451 | 0 | 5.316789 | 5.733667 | 10.033542 | 13.654554 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 8.249337 | 30.584172 | 28.076444 | 0 | 0 | 0 | 3.929576 | 0 | 0 | 68.68 | 23.339581 | 0 | 0 | 12.135081 | 6.544756 | 3.929576 | 0 | 7.109798 | 0 | 5.316789 | 23.514405 | 6.026404 | -1.14204 | 8.577929 | 2.58321 | 4.982269 | 0 | -0.265473 | 0.097099 | 0.533287 | 7.329536 | 0.8 | 11 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 6 | 5 | 0 | 0 | 0 | 0 | -0.3358 | 40.5899 | 0 | 0 | 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 | 2 | 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 | 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 | COC(CNC(=[OH+])N)C[Hg]Cl |
2,714 | 10.264649 | 10.264649 | 0.057099 | -1.162448 | 0.688135 | 367.198 | 356.11 | 368.021548 | 62 | 0 | null | null | null | null | 1.909091 | 2.545455 | 2.909091 | null | null | null | null | null | null | null | null | 1.972583 | 3.428336 | 125.050045 | 8.690234 | 6.470482 | 12.724141 | 5.201907 | 3.324061 | 13.979906 | 2.08052 | 9.110914 | 1.268381 | 6.5349 | 0.639369 | 5.431105 | 0.455065 | 226.846993 | 11.455065 | 7.122962 | 6.837655 | 81.667656 | 0 | 0 | 0 | 0 | 0 | 81.889984 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.870981 | 14.280451 | 0 | 5.316789 | 5.733667 | 10.033542 | 13.654554 | 0 | 0 | 0 | 11.050456 | 4.794537 | 0 | 8.249337 | 25.789635 | 28.076444 | 0 | 0 | 0 | 3.929576 | 0 | 0 | 64.35 | 29.370695 | 4.794537 | 0 | 6.103966 | 6.544756 | 3.929576 | 0 | 7.109798 | 0 | 5.316789 | 18.719867 | 5.970849 | -1.162448 | 10.264649 | 2.472099 | 4.871158 | 0 | -0.515473 | 0.057099 | 0.470787 | 7.293503 | 0.8 | 11 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 6 | 5 | 0 | 0 | 0 | 0 | 0.3243 | 39.0431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | COC(CNC(=O)N)C[Hg]Cl |
2,715 | 11.996251 | 11.996251 | 0.058455 | -3.309545 | 0.781206 | 273.741 | 261.645 | 273.022642 | 92 | 0 | 0.224153 | -0.324978 | 0.324978 | 0.224153 | 1.294118 | 1.882353 | 2.470588 | 35.495692 | 10.174687 | 2.376916 | -2.31896 | 2.310417 | -2.420014 | 7.912517 | -0.130448 | 2.267915 | 2.460046 | 538.3399 | 12.629392 | 9.259136 | 10.831562 | 7.915521 | 5.143432 | 7.236818 | 4.025539 | 6.642465 | 2.84092 | 5.13477 | 1.947592 | 3.927161 | -1.07 | 5,932.865266 | 12.388578 | 4.308807 | 2.301831 | 105.100303 | 4.89991 | 0 | 15.211126 | 5.90718 | 0 | 0 | 4.794537 | 8.417797 | 0 | 0 | 23.733674 | 17.696186 | 18.491127 | 5.752854 | 13.212334 | 27.345373 | 0 | 4.89991 | 0 | 11.794694 | 12.800526 | 34.851553 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 32.025412 | 14.63179 | 0 | 17.358146 | 24.265468 | 5.022633 | 0 | 0 | 54.45 | 15.211126 | 13.212334 | 0 | 18.080855 | 10.586085 | 0 | 11.947582 | 24.265468 | 0 | 0 | 11.60094 | 23.992502 | 5.756734 | 12.847774 | -0.350043 | 0.574028 | -0.246769 | 6.525756 | 0.058455 | 0 | -1.797325 | 0.363636 | 17 | 0 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 0 | 6 | 1 | 0 | 1 | 1 | 2 | 1.6155 | 65.3668 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl |
2,716 | 10.858782 | 10.858782 | 0.371041 | -0.371041 | 0.549166 | 221.643 | 213.579 | 221.024356 | 76 | 0 | 0.3076 | -0.424384 | 0.424384 | 0.3076 | 1.4 | 2.2 | 2.933333 | 35.495691 | 10.181047 | 2.07356 | -2.052422 | 2.289352 | -2.017767 | 6.351293 | -0.131319 | 2.222444 | 2.658679 | 524.97689 | 10.836499 | 8.028426 | 8.784355 | 7.181541 | 4.399186 | 4.77715 | 3.038735 | 3.445935 | 1.933129 | 2.262718 | 1.349143 | 1.564634 | -1.61 | 2,960.294819 | 9.926625 | 3.8662 | 1.920541 | 91.640933 | 4.736863 | 5.516701 | 5.749512 | 0 | 0 | 5.969305 | 9.778516 | 0 | 0 | 0 | 11.60094 | 24.265468 | 18.506805 | 5.022633 | 9.5314 | 28.47317 | 0 | 4.983979 | 0 | 6.923737 | 0 | 35.484945 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 10.953284 | 4.794537 | 0 | 6.923737 | 30.462312 | 5.022633 | 10.902925 | 0 | 39.19 | 0 | 4.794537 | 0 | 5.969305 | 16.288846 | 5.386224 | 6.923737 | 24.395945 | 6.066367 | 4.983979 | 16.337803 | 5.022423 | 5.98508 | 14.992161 | 1.367517 | 0.597407 | 0.061829 | 6.936838 | 1.630614 | 1.350576 | 0 | 0.090909 | 15 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 4 | 1 | 0 | 0 | 0 | 2 | 2.8135 | 58.062 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1=C2C(=C(C=C1)Cl)C=CC=N2 |
2,717 | 6.037305 | 6.037305 | 0.441519 | 0.441519 | 0.756412 | 319.88 | 293.672 | 319.181526 | 120 | 0 | 0.073705 | -0.381999 | 0.381999 | 0.073705 | 1.227273 | 2 | 2.727273 | 35.495691 | 10.111199 | 2.072328 | -2.204192 | 2.248227 | -2.25281 | 6.308865 | 0.294823 | 2.51256 | 1.954332 | 595.902004 | 15.949383 | 13.772027 | 14.527956 | 10.63456 | 8.168001 | 8.545965 | 5.73448 | 6.170916 | 4.112581 | 4.347678 | 2.745652 | 2.911995 | -1.32 | 92,030.062691 | 17.040493 | 8.348732 | 4.586609 | 138.230157 | 10.216698 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 25.448414 | 63.665118 | 28.334928 | 5.516701 | 0 | 28.191251 | 0 | 9.883888 | 0 | 39.654696 | 24.951058 | 35.484945 | 0 | 0 | 5.316789 | 5.687386 | 0 | 11.60094 | 35.559998 | 0 | 0 | 33.612855 | 30.462312 | 5.022633 | 10.902925 | 0 | 28.16 | 0 | 0 | 0 | 0 | 6.041841 | 41.123279 | 12.965578 | 0 | 30.462312 | 35.971888 | 11.60094 | 0 | 6.037305 | 6.855185 | 5.466121 | 2.073932 | 0 | 8.345931 | 4.210529 | 10.122109 | 0 | 0.5 | 22 | 1 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 1 | 4 | 8 | 0 | 0 | 0 | 2 | 4.8106 | 96.8597 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | 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 | CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl |
2,718 | 11.546848 | 11.546848 | 0.15037 | -4.093197 | 0.763029 | 295.729 | 289.681 | 294.948825 | 92 | 0 | 0.285291 | -0.344498 | 0.344498 | 0.285291 | 1.352941 | 2 | 2.588235 | 35.495694 | 10.292364 | 2.252006 | -2.135312 | 2.326138 | -2.163267 | 7.905495 | 0.595945 | 2.13485 | 2.822318 | 723.730856 | 12.844935 | 8.084069 | 10.472991 | 7.716162 | 4.133748 | 7.498095 | 3.177711 | 6.715534 | 2.030057 | 4.682163 | 1.301055 | 3.442354 | -1.16 | 4,303.857521 | 12.300954 | 3.667479 | 2.136502 | 102.400407 | 5.316789 | 16.129502 | 0 | 10.023291 | 10.023291 | 0 | 0 | 13.556771 | 8.417797 | 4.397711 | 11.60094 | 12.132734 | 0 | 10.71002 | 16.835594 | 43.673444 | 0 | 0 | 9.536685 | 9.790967 | 5.316789 | 17.155367 | 0 | 0 | 10.455762 | 5.687386 | 0 | 11.60094 | 23.174129 | 20.046582 | 0 | 0 | 26.321412 | 5.022633 | 0 | 0 | 118.69 | 24.942066 | 16.835594 | 0 | 15.605503 | 0 | 12.404902 | 6.066367 | 0 | 0 | 9.7145 | 16.739914 | 48.68748 | 5.700464 | -0.741836 | 7.297503 | 0.15037 | 0 | 2.046821 | 0.9768 | 0 | -8.006492 | 0 | 17 | 3 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 10 | 1 | 0 | 0 | 0 | 2 | 0.1299 | 62.1257 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2 |
2,719 | 6.872769 | 6.872769 | 0.649142 | 0.649142 | 0.500502 | 380.871 | 359.703 | 380.117922 | 138 | 0 | 0.118979 | -0.496768 | 0.496768 | 0.118979 | 0.592593 | 1.111111 | 1.62963 | 35.495705 | 9.948142 | 2.136391 | -2.141472 | 2.365762 | -1.937246 | 6.529535 | 0.41422 | 2.742573 | 2.173447 | 928.597102 | 19.225404 | 15.530913 | 16.286842 | 13.155728 | 8.490201 | 8.868166 | 5.877941 | 6.255906 | 4.300063 | 4.707263 | 2.838059 | 3.182265 | -2.91 | 1,631,853.078497 | 18.868462 | 8.650508 | 4.26178 | 164.324601 | 14.210589 | 17.248535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35.866408 | 65.221291 | 5.573105 | 26.361679 | 14.210589 | 22.206331 | 0 | 0 | 0 | 0 | 21.329393 | 89.486759 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 11.60094 | 21.329393 | 0 | 0 | 16.690354 | 72.796405 | 0 | 10.605391 | 0 | 27.69 | 0 | 0 | 0 | 0 | 5.032286 | 39.511995 | 0 | 21.329393 | 72.796405 | 0 | 25.811529 | 15.914671 | 6.872769 | 0 | 0.649142 | 3.791386 | 2.358904 | 23.408568 | 0 | 0 | 4.949005 | 0.130435 | 27 | 0 | 3 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 0 | 4 | 6 | 0 | 0 | 0 | 3 | 5.8678 | 110.751 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC(=CC=C3)OC |
2,720 | 9.529599 | 9.529599 | 0.026235 | -0.026235 | 0.729523 | 214.051 | 209.011 | 212.974819 | 66 | 0 | 0.160159 | -0.504272 | 0.504272 | 0.160159 | 1.230769 | 2 | 2.769231 | 35.496835 | 10.181388 | 2.081576 | -2.027193 | 2.349145 | -1.804079 | 6.391472 | 0.480399 | 2.14624 | 2.966873 | 470.36651 | 9.422285 | 6.459757 | 7.971615 | 6.198377 | 3.616069 | 4.371998 | 2.588389 | 3.402789 | 1.768987 | 2.369812 | 1.157207 | 1.673274 | -0.99 | 1,131.068422 | 8.601279 | 3.05275 | 1.321162 | 84.733482 | 5.106527 | 5.516701 | 5.749512 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 23.20188 | 18.199101 | 11.583068 | 10.045267 | 5.106527 | 34.104805 | 0 | 4.983979 | 0 | 0 | 0 | 34.441211 | 0 | 5.749512 | 0 | 0 | 5.749512 | 23.20188 | 10.090506 | 0 | 0 | 0 | 24.395945 | 10.045267 | 10.902925 | 0 | 33.12 | 0 | 5.106527 | 0 | 10.772145 | 15.925558 | 0 | 6.066367 | 18.329578 | 0 | 4.983979 | 23.20188 | 0 | 11.61722 | 3.983519 | 10.939938 | 0.430556 | -0.026235 | 5.032472 | 1.578086 | 0 | 0 | 0 | 13 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 4 | 0 | 0 | 0 | 0 | 2 | 3.2472 | 53.4278 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1 |
2,721 | 9.059691 | 9.059691 | 0.277222 | 0.277222 | 0.612519 | 156.612 | 147.54 | 156.034193 | 54 | 0 | 0.11571 | -0.507944 | 0.507944 | 0.11571 | 1.2 | 1.6 | 2 | 35.495691 | 10.139403 | 1.993129 | -2.011776 | 2.239387 | -1.790472 | 6.316561 | 0.474208 | 1.82359 | 3.310533 | 232.429658 | 7.723615 | 5.979879 | 6.735808 | 4.609061 | 3.06729 | 3.445254 | 2.393548 | 2.771513 | 1.421208 | 2.01739 | 0.923043 | 1.032152 | -0.69 | 153.18156 | 7.417411 | 2.506569 | 1.241726 | 65.258787 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 37.107112 | 5.022633 | 0 | 5.106527 | 11.60094 | 0 | 0 | 0 | 13.847474 | 0 | 28.28227 | 0 | 5.749512 | 0 | 0 | 5.749512 | 11.60094 | 5.106527 | 0 | 13.847474 | 11.126903 | 12.132734 | 5.022633 | 0 | 0 | 20.23 | 0 | 0 | 0 | 5.749512 | 0 | 16.149536 | 0 | 12.132734 | 13.847474 | 0 | 16.707467 | 0 | 5.838519 | 0 | 9.793765 | 1.83179 | 0.277222 | 3.296296 | 0 | 3.740185 | 0 | 0.25 | 10 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 2.66244 | 42.5908 | 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 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC(=CC(=C1Cl)C)O |
2,722 | 10.248885 | 10.248885 | 0.008842 | -0.925423 | 0.81606 | 245.662 | 233.566 | 245.045486 | 88 | 0 | 0.404084 | -0.490758 | 0.490758 | 0.404084 | 1.375 | 2 | 2.5625 | 35.495691 | 10.320464 | 2.069453 | -2.112788 | 2.149882 | -2.266003 | 6.301048 | 0.041935 | 2.253381 | 2.281228 | 341.177195 | 11.966255 | 8.428238 | 9.184167 | 7.575387 | 4.563443 | 4.941407 | 3.048788 | 3.485223 | 1.674003 | 1.92598 | 0.949679 | 1.075667 | -1.46 | 3,389.084392 | 12.608776 | 6.194329 | 4.85836 | 97.717175 | 20.313921 | 25.067242 | 0 | 0 | 0 | 6.09324 | 0 | 4.794537 | 0 | 0 | 11.60094 | 24.265468 | 5.022633 | 0 | 19.37479 | 17.69418 | 0 | 0 | 5.733667 | 6.103966 | 13.213764 | 29.288102 | 0 | 5.749512 | 10.47053 | 4.794537 | 5.749512 | 11.60094 | 30.517498 | 4.736863 | 0 | 0 | 24.265468 | 5.022633 | 0 | 0 | 81.78 | 12.197206 | 9.901065 | 0 | 13.213764 | 10.772145 | 0 | 0 | 24.265468 | 0 | 4.736863 | 22.07147 | 9.613236 | 5.68263 | 10.248885 | 9.931942 | 4.736918 | 0.571782 | 6.6809 | -1.839147 | -0.182703 | 0 | 0.3 | 16 | 3 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 6 | 5 | 0 | 0 | 0 | 1 | 1.175 | 58.4892 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1OCC(COC(=O)N)O)Cl |
2,723 | 5.966028 | 5.966028 | 0.320247 | 0.320247 | 0.824007 | 274.795 | 255.643 | 274.123676 | 100 | 0 | 0.047834 | -0.309365 | 0.309365 | 0.047834 | 1.105263 | 1.842105 | 2.421053 | 35.495691 | 9.916624 | 2.149342 | -2.191251 | 2.270868 | -2.166549 | 6.300881 | 0.388957 | 2.417397 | 2.258475 | 493.9172 | 13.664926 | 11.382758 | 12.138687 | 9.164704 | 6.477084 | 6.855048 | 4.950691 | 5.387127 | 3.182153 | 3.43413 | 2.14979 | 2.275779 | -1.38 | 22,742.870001 | 14.038108 | 6.689859 | 4.049073 | 119.595956 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 29.800041 | 56.889842 | 22.831311 | 0 | 0 | 11.60094 | 0 | 9.883888 | 0 | 12.338728 | 20.6401 | 64.941426 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 30.523989 | 0 | 0 | 23.596107 | 48.661413 | 5.022633 | 0 | 0 | 16.13 | 0 | 0 | 0 | 0 | 5.917906 | 23.682139 | 5.563451 | 0 | 30.462312 | 42.178333 | 11.60094 | 0 | 5.966028 | 6.70458 | 0.774195 | 2.385762 | 0.320247 | 14.170506 | 2.902339 | 1.031614 | 4.189173 | 0.3125 | 19 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 3 | 5 | 0 | 0 | 0 | 2 | 3.8186 | 80.703 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 |
2,724 | 6.209384 | 6.209384 | 0.797538 | 0.797538 | 0.791805 | 318.873 | 299.721 | 318.095747 | 110 | 0 | 0.05673 | -0.339551 | 0.339551 | 0.05673 | 1.047619 | 1.809524 | 2.619048 | 35.495692 | 10.174863 | 2.2242 | -2.328329 | 2.481149 | -2.248646 | 7.993774 | 0.402149 | 2.464689 | 1.943763 | 642.437277 | 14.819626 | 12.343412 | 13.915838 | 10.147867 | 7.136711 | 8.331172 | 5.490301 | 7.010513 | 3.574795 | 4.94016 | 2.588412 | 3.830862 | -1.16 | 72,649.159941 | 14.763801 | 6.304372 | 3.20327 | 135.25342 | 9.799819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35.495559 | 57.392757 | 21.358357 | 11.374773 | 0 | 34.737597 | 0 | 4.89991 | 0 | 16.211789 | 32.084767 | 47.487203 | 0 | 0 | 4.89991 | 11.374773 | 0 | 23.362825 | 32.084767 | 0 | 0 | 6.420822 | 52.255536 | 5.022633 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 0 | 24.532968 | 21.16574 | 0 | 17.828252 | 60.293366 | 11.60094 | 0 | 8.033372 | 7.222372 | 0.797538 | 2.514795 | 0 | 14.766852 | 1.122971 | 2.0881 | 4.231779 | 0.294118 | 21 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 4.8944 | 92.194 | 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 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl |
2,725 | 11.702012 | 11.702012 | 0.005974 | -3.827371 | 0.879458 | 276.745 | 263.641 | 276.033541 | 94 | 0 | 0.328193 | -0.33733 | 0.33733 | 0.328193 | 1.294118 | 1.882353 | 2.411765 | 35.495692 | 10.364339 | 2.161341 | -2.072487 | 2.130152 | -2.391216 | 7.896641 | 0.245586 | 2.260517 | 2.750346 | 484.777404 | 12.888905 | 9.234572 | 10.806998 | 7.953526 | 5.016715 | 6.877843 | 3.31532 | 5.434158 | 1.886558 | 3.485427 | 1.069326 | 2.123795 | -1.27 | 4,729.001746 | 13.793573 | 5.880637 | 4.239006 | 105.21646 | 5.316789 | 0 | 0 | 0 | 10.023291 | 6.031115 | 0 | 17.934429 | 0 | 0 | 18.524677 | 30.68629 | 11.56739 | 4.895483 | 13.212334 | 27.655346 | 0 | 10.038883 | 0 | 18.240042 | 6.544756 | 29.288102 | 0 | 0 | 10.038883 | 4.794537 | 0 | 11.60094 | 20.993668 | 10.023291 | 0 | 13.344559 | 29.160952 | 5.022633 | 0 | 0 | 75.27 | 16.054406 | 13.212334 | 0 | 4.895483 | 11.56739 | 6.420822 | 24.265468 | 0 | 11.645832 | 5.316789 | 11.60094 | 25.30994 | 5.641496 | 11.224398 | 2.844288 | 0 | 0 | 4.816813 | 0.730568 | 2.287645 | -3.827371 | 0.3 | 17 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 7 | 4 | 0 | 0 | 0 | 1 | 1.7379 | 65.4632 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl |
2,726 | 11.157757 | 11.157757 | 0.130385 | -0.470123 | 0.818819 | 213.664 | 201.568 | 213.055656 | 76 | 0 | 0.411371 | -0.446592 | 0.446592 | 0.411371 | 1.5 | 2.214286 | 2.785714 | 35.495691 | 10.304344 | 2.04381 | -2.087312 | 2.145181 | -2.173295 | 6.304322 | 0.129676 | 2.011035 | 2.559926 | 325.652966 | 10.552042 | 8.081212 | 8.837141 | 6.575387 | 4.309001 | 4.686965 | 3.089411 | 3.525847 | 1.413758 | 1.648855 | 0.927625 | 1.117913 | -1.22 | 1,087.970162 | 10.858247 | 4.86182 | 3.661951 | 88.019367 | 4.736863 | 0 | 0 | 0 | 0 | 6.09324 | 5.316789 | 4.794537 | 0 | 0 | 17.667307 | 32.046576 | 10.71002 | 6.103966 | 9.5314 | 23.381566 | 0 | 0 | 0 | 19.951441 | 5.316789 | 29.288102 | 0 | 0 | 5.316789 | 10.481923 | 0 | 11.60094 | 12.197206 | 4.736863 | 0 | 13.847474 | 24.265468 | 5.022633 | 0 | 0 | 38.33 | 6.09324 | 4.794537 | 0 | 6.103966 | 10.71002 | 0 | 0 | 38.112943 | 0 | 5.316789 | 16.337803 | 4.900872 | 5.741914 | 11.157757 | 3.144719 | 0.627917 | 0 | 6.893298 | -0.600508 | 3.578476 | 0 | 0.3 | 14 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 3.2969 | 56.6917 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)OC(=O)NC1=CC(=CC=C1)Cl |
2,727 | 6.208828 | 6.208828 | 0.798371 | 0.798371 | 0.654221 | 315.869 | 297.725 | 315.084848 | 108 | 0 | 0.041247 | -0.309092 | 0.309092 | 0.041247 | 1.047619 | 1.809524 | 2.619048 | 35.495692 | 9.958149 | 2.199397 | -2.222351 | 2.455341 | -2.118561 | 7.9922 | 0.417073 | 2.464689 | 2.062891 | 691.367724 | 14.819626 | 12.266442 | 13.838868 | 10.147867 | 7.070193 | 8.264654 | 5.448453 | 6.968666 | 3.553702 | 4.940618 | 2.530384 | 3.788896 | -1.22 | 72,649.159941 | 14.706242 | 6.266454 | 3.179692 | 135.168926 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 47.637946 | 61.481641 | 21.358357 | 0 | 0 | 28.935929 | 0 | 4.89991 | 0 | 16.211789 | 20.6401 | 64.690126 | 0 | 0 | 0 | 0 | 0 | 23.362825 | 25.54001 | 0 | 0 | 17.547725 | 58.331557 | 5.022633 | 5.573105 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 17.988211 | 26.490974 | 0 | 17.828252 | 61.469476 | 11.60094 | 0 | 8.033649 | 4.816678 | 0.798371 | 3.879332 | 0 | 14.779815 | 3.375995 | 1.050306 | 4.210297 | 0.222222 | 21 | 0 | 1 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 5.188 | 92.267 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 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 | CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl |
2,728 | 5.937656 | 5.937656 | 0.05213 | -2.918479 | 0.548341 | 350.591 | 339.503 | 348.926284 | 102 | 0 | 0.381356 | -0.403962 | 0.403962 | 0.381356 | 1.166667 | 1.722222 | 2.222222 | 35.49902 | 10.470711 | 2.237519 | -2.204641 | 2.50534 | -2.032199 | 8.072979 | 0.215805 | 2.261184 | 3.006125 | 464.616237 | 13.759149 | 9.652878 | 13.631588 | 8.414833 | 5.017495 | 8.707427 | 2.922029 | 7.029482 | 1.627235 | 4.972433 | 1.004627 | 3.594529 | 0.39 | 6,946.358281 | 16.444377 | 7.246563 | 4.494248 | 125.741182 | 4.523747 | 5.022633 | 5.15311 | 5.879988 | 0 | 6.718607 | 9.047494 | 0 | 4.983979 | 0 | 34.80282 | 19.913841 | 11.806856 | 18.236397 | 13.571241 | 53.328283 | 0 | 4.983979 | 0 | 13.847474 | 13.213764 | 21.264744 | 0 | 5.879988 | 4.523747 | 0 | 5.879988 | 41.521427 | 18.197742 | 20.85435 | 0 | 13.847474 | 6.066367 | 15.198376 | 0 | 0 | 40.58 | 6.718607 | 0 | 0 | 21.078365 | 13.213764 | 0 | 6.066367 | 13.847474 | 0 | 4.983979 | 60.180917 | 16.056113 | 22.67465 | 3.902197 | 0.498873 | 0 | 0.05213 | 1.421967 | 0 | 1.366292 | 0 | 0.444444 | 18 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 0 | 9 | 6 | 0 | 0 | 0 | 1 | 4.7181 | 77.432 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl |
2,729 | 13.684067 | 13.684067 | 0.018439 | -2.854047 | 0.141817 | 478.885 | 455.701 | 478.114293 | 176 | 0 | 0.211251 | -0.507174 | 0.507174 | 0.211251 | 1.151515 | 1.757576 | 2.30303 | 35.495692 | 9.53128 | 2.679409 | -2.525943 | 2.571815 | -2.698169 | 6.35866 | -0.169109 | 2.694601 | 2.049595 | 1,197.02139 | 24.781574 | 17.957199 | 18.713128 | 15.183205 | 10.075904 | 10.453868 | 9.078666 | 9.485867 | 7.056474 | 7.371444 | 5.565973 | 5.914762 | -2.92 | 10,976,432.092453 | 23.245326 | 7.037537 | 2.748762 | 192.732503 | 31.266304 | 17.081781 | 17.267395 | 11.56649 | 0 | 0 | 19.283521 | 0 | 0 | 0 | 11.60094 | 39.572637 | 27.995001 | 17.206343 | 39.916249 | 34.70984 | 0 | 4.89991 | 17.56948 | 30.588501 | 14.095344 | 45.311579 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 11.60094 | 73.520517 | 19.984662 | 11.835812 | 24.471462 | 29.162043 | 5.022633 | 5.759165 | 0 | 181.62 | 74.967475 | 39.916249 | 0 | 22.570358 | 0 | 0 | 38.051725 | 0 | 0 | 0 | 17.334607 | 0 | 6.272376 | 41.27906 | 54.173249 | -1.14587 | -8.396196 | 1.233971 | -0.278771 | 1.333426 | 2.973199 | 0.409091 | 33 | 7 | 10 | 3 | 0 | 3 | 1 | 0 | 1 | 10 | 6 | 11 | 1 | 2 | 0 | 2 | 4 | 0.2824 | 115.1214 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O |
2,730 | 11.963106 | 11.963106 | 0.062538 | -4.05896 | 0.75604 | 338.772 | 327.684 | 338.012806 | 114 | 0 | 0.253985 | -0.363115 | 0.363115 | 0.253985 | 1.181818 | 1.863636 | 2.545455 | 35.495694 | 9.94495 | 2.425807 | -2.24659 | 2.361603 | -2.39892 | 7.888828 | 0.047441 | 2.713494 | 2.229557 | 897.465892 | 16.120956 | 11.076973 | 12.649399 | 10.232017 | 6.205257 | 8.129541 | 4.900328 | 6.837374 | 3.511417 | 4.903874 | 2.469706 | 3.540946 | -1.93 | 86,096.454294 | 14.984563 | 4.786022 | 2.18672 | 131.122101 | 10.423316 | 4.895483 | 5.724986 | 10.023291 | 5.90718 | 0 | 4.794537 | 13.556771 | 0 | 0 | 35.866408 | 18.199101 | 16.690354 | 5.022633 | 18.318862 | 27.531411 | 0 | 5.316789 | 5.138974 | 10.620469 | 0 | 64.177557 | 0 | 0 | 10.455762 | 0 | 0 | 11.60094 | 19.431504 | 15.748277 | 0 | 21.484892 | 47.360053 | 5.022633 | 0 | 0 | 109.49 | 21.655456 | 18.318862 | 0 | 15.481568 | 11.126903 | 6.066367 | 12.132734 | 24.265468 | 0 | 5.316789 | 16.739914 | 23.118859 | 5.833688 | 11.642478 | 18.350087 | -1.030959 | -0.453513 | 10.376098 | 0 | 0 | -4.05896 | 0.071429 | 22 | 4 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 3 | 8 | 2 | 0 | 0 | 0 | 3 | 0.9242 | 79.7322 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O |
2,731 | 10.634883 | 10.634883 | 0.456235 | -0.456235 | 0.653514 | 169.567 | 165.535 | 168.993056 | 56 | 0 | 0.416783 | -0.407862 | 0.416783 | 0.407862 | 1.454545 | 2.272727 | 3.090909 | 35.495691 | 10.317574 | 1.985644 | -1.855209 | 2.148177 | -1.922461 | 6.306971 | 0.55515 | 2.274388 | 2.920939 | 442.882454 | 7.844935 | 5.426512 | 6.182441 | 5.25402 | 3.039389 | 3.417353 | 2.155001 | 2.591437 | 1.380996 | 1.616094 | 0.924229 | 1.096332 | -1.22 | 479.895771 | 6.487694 | 2.134223 | 1.031576 | 66.591833 | 4.417151 | 0 | 5.58302 | 0 | 0 | 5.756063 | 4.983979 | 4.794537 | 0 | 0 | 11.60094 | 18.199101 | 5.022633 | 5.516701 | 4.417151 | 22.700661 | 0 | 4.983979 | 0 | 0 | 0 | 33.772335 | 0 | 0 | 5.756063 | 0 | 0 | 11.60094 | 4.983979 | 0 | 0 | 0 | 27.410789 | 5.022633 | 11.099721 | 0 | 46 | 5.756063 | 4.794537 | 0 | 0 | 16.122354 | 0 | 0 | 18.199101 | 0 | 4.983979 | 16.018091 | 4.753117 | 5.664222 | 13.127475 | 0.578287 | 1.154537 | -0.456235 | 4.956373 | 0 | 0 | 0 | 0 | 11 | 1 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 4 | 0 | 0 | 0 | 0 | 2 | 1.7745 | 41.8447 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1Cl)NC(=O)O2 |
2,732 | 10.66455 | 10.66455 | 0.104707 | -0.563272 | 0.653454 | 185.566 | 181.534 | 184.987971 | 62 | 0 | 0.416786 | -0.506248 | 0.506248 | 0.416786 | 1.5 | 2.25 | 3 | 35.495691 | 10.290791 | 2.046925 | -1.92631 | 2.264833 | -1.922525 | 6.321892 | 0.473634 | 2.300222 | 2.915475 | 442.847412 | 8.715178 | 5.796375 | 6.552304 | 5.664704 | 3.179662 | 3.557626 | 2.314299 | 2.721499 | 1.488413 | 1.791146 | 0.960129 | 1.123792 | -1.42 | 708.468225 | 7.241017 | 2.28193 | 0.966892 | 71.386067 | 9.523678 | 5.749512 | 5.58302 | 0 | 0 | 5.756063 | 4.983979 | 4.794537 | 0 | 0 | 11.60094 | 6.066367 | 6.066367 | 10.539334 | 9.523678 | 22.700661 | 0 | 4.983979 | 0 | 0 | 0 | 27.705967 | 0 | 5.749512 | 5.756063 | 0 | 5.749512 | 11.60094 | 10.090506 | 0 | 0 | 0 | 21.344422 | 5.022633 | 11.099721 | 0 | 66.23 | 5.756063 | 4.794537 | 0 | 10.772145 | 11.099721 | 0 | 12.132734 | 0 | 0 | 9.401129 | 16.707467 | 4.673951 | 5.583204 | 13.073254 | 9.298805 | 0.768241 | -0.667978 | 2.714969 | 0 | 0 | 0 | 0 | 12 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 2 | 5 | 0 | 0 | 0 | 0 | 2 | 1.4801 | 43.5095 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C2C(=CC(=C1Cl)O)OC(=O)N2 |
2,733 | 10.023784 | 10.023784 | 0.171925 | -0.171925 | 0.499104 | 384.648 | 340.296 | 384.339216 | 158 | 0 | 0.058338 | -0.392773 | 0.392773 | 0.058338 | 1.107143 | 1.892857 | 2.642857 | 16.265891 | 9.604381 | 2.498997 | -2.441918 | 2.594861 | -2.35546 | 5.358435 | 0.09285 | 2.993568 | 1.695899 | 609.751825 | 20.31119 | 18.973947 | 18.973947 | 13.308386 | 12.067549 | 12.067549 | 10.831498 | 10.831498 | 8.353356 | 8.353356 | 6.658703 | 6.658703 | -0.82 | 1,818,820.023247 | 21.878531 | 9.329706 | 4.835094 | 173.935677 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 76.834599 | 86.026292 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 29.086615 | 104.427953 | 0 | 35.450289 | 0 | 0 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 29.086615 | 98.323987 | 35.450289 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 6.103966 | 5.41499 | 42.934089 | 62.512782 | 5.573105 | 0 | 46.425925 | 0 | 0 | 0 | 0 | 10.023784 | 4.715786 | 3.369499 | 0 | 18.220764 | 14.086832 | 0 | 0.777778 | 28 | 1 | 1 | 3 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 6 | 3 | 0 | 3 | 3 | 7.619 | 121.1888 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
2,734 | 11.307175 | 11.307175 | 0.144495 | -0.829615 | 0.109128 | 412.611 | 368.259 | 412.318875 | 170 | 0 | 0.30811 | -0.468914 | 0.468914 | 0.30811 | 0.862069 | 1.37931 | 1.793103 | 17.235287 | 10.016849 | 2.338301 | -2.323512 | 2.283138 | -2.380053 | 5.696111 | -0.428234 | 2.748461 | 1.994098 | 436.986956 | 21.21105 | 19.087001 | 19.087001 | 14.154126 | 11.813166 | 11.813166 | 8.219537 | 8.219537 | 5.697413 | 5.697413 | 3.701755 | 3.701755 | -0.91 | 2,326,066.255071 | 26.1256 | 16.840835 | 12.396431 | 177.982484 | 9.473726 | 6.103966 | 0 | 5.787111 | 0 | 5.969305 | 4.794537 | 4.887571 | 4.887571 | 0 | 96.470438 | 12.496842 | 13.530619 | 13.530619 | 24.043405 | 5.969305 | 0 | 0 | 0 | 121.547961 | 14.219595 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 32.079978 | 24.043405 | 0 | 109.656883 | 12.15204 | 0 | 0 | 0 | 53.99 | 11.891078 | 4.794537 | 0 | 12.390127 | 0 | 12.841643 | 90.580479 | 7.109798 | 12.15204 | 11.6606 | 14.512005 | 10.17005 | 0 | 22.090824 | 0 | 0 | -1.148929 | 0 | 22.876483 | 2.272556 | 2.989016 | 0.875 | 29 | 0 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 5 | 18 | 0 | 0 | 0 | 1 | 6.6502 | 116.4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 12 | 0 | CCCCCCCCCCCCCCCCC1(C=CC(OO1)CC(=O)OC)OC |
2,735 | 14.62099 | 14.62099 | 0.039193 | -2.712266 | 0.019631 | 1,588.972 | 1,454.908 | 1,587.917731 | 636 | 0 | 0.33485 | -0.479316 | 0.479316 | 0.33485 | 0.714286 | 1.303571 | 1.875 | 16.565753 | 9.724295 | 2.470373 | -2.37978 | 2.357261 | -2.593008 | 5.947311 | -0.174551 | 0.816473 | 2.687565 | 3,315.315457 | 85.729864 | 68.786083 | 68.786083 | 51.941907 | 38.862232 | 38.862232 | 32.561109 | 32.561109 | 21.649483 | 21.649483 | 13.876923 | 13.876923 | -7.13 | 150,437,424,203,404,120,000,000,000,000 | 100.945207 | 47.656663 | 31.922465 | 660.018523 | 101.282674 | 17.991178 | 18.249774 | 17.721539 | 0 | 29.846526 | 28.767223 | 14.383612 | 0 | 0 | 136.073593 | 147.305522 | 47.501362 | 104.090828 | 128.483143 | 53.351311 | 0 | 15.950366 | 64.091135 | 298.520504 | 7.109798 | 95.707575 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 236.530983 | 62.098286 | 64.091135 | 188.835486 | 95.707575 | 0 | 0 | 0 | 489.63 | 221.843269 | 109.535691 | 0 | 37.043502 | 42.747402 | 32.606397 | 79.693978 | 73.617958 | 24.30408 | 22.874103 | 18.947452 | 23.035604 | 0 | 120.207465 | 152.425295 | -1.814184 | -18.011532 | -5.55235 | 0.673091 | 27.878281 | 1.15833 | 0.698795 | 112 | 16 | 29 | 0 | 2 | 2 | 0 | 0 | 0 | 24 | 16 | 29 | 29 | 0 | 1 | 1 | 2 | 5.2646 | 417.1095 | 2 | 11 | 11 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 9 | 7 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O |
2,736 | 14.302783 | 14.302783 | 0.051174 | -2.593014 | 0.028816 | 1,472.9 | 1,342.868 | 1,471.906773 | 592 | 0 | 0.33485 | -0.479255 | 0.479255 | 0.33485 | 0.721154 | 1.307692 | 1.884615 | 16.552577 | 9.724296 | 2.463255 | -2.37011 | 2.352981 | -2.590727 | 5.9463 | -0.170133 | 0.805968 | 2.490241 | 3,002.950927 | 79.5836 | 64.829668 | 64.829668 | 48.24353 | 36.740073 | 36.740073 | 31.041986 | 31.041986 | 20.751258 | 20.751258 | 13.27134 | 13.27134 | -6.07 | 150,061,045,009,923,960,000,000,000 | 94.010457 | 44.28113 | 29.245435 | 616.327931 | 91.439283 | 11.887211 | 12.145807 | 17.721539 | 0 | 17.907916 | 23.972686 | 9.589074 | 0 | 0 | 136.073593 | 153.726344 | 41.080541 | 103.773972 | 109.050678 | 41.4127 | 0 | 15.950366 | 64.091135 | 285.995716 | 7.109798 | 95.707575 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 213.381878 | 47.772349 | 64.091135 | 182.414664 | 95.707575 | 0 | 0 | 0 | 426.03 | 190.959048 | 94.840089 | 0 | 31.470398 | 48.320506 | 24.993683 | 80.727755 | 86.617715 | 24.30408 | 22.874103 | 14.210589 | 17.12524 | 0 | 93.686802 | 143.35521 | -1.486718 | -13.613406 | -5.182041 | 6.619122 | 28.659617 | 1.169507 | 0.708861 | 104 | 15 | 25 | 0 | 2 | 2 | 0 | 0 | 0 | 21 | 15 | 25 | 25 | 0 | 1 | 1 | 2 | 5.8781 | 394.9767 | 1 | 11 | 11 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 7 | 6 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O |
2,737 | 14.601394 | 14.601394 | 0.02346 | -2.692413 | 0.021863 | 1,514.937 | 1,382.889 | 1,513.917337 | 608 | 0 | 0.33485 | -0.479316 | 0.479316 | 0.33485 | 0.719626 | 1.317757 | 1.897196 | 16.564402 | 9.773018 | 2.448838 | -2.37977 | 2.338455 | -2.593008 | 5.945232 | -0.174531 | 0.822649 | 2.690132 | 3,094.735085 | 81.652514 | 66.22948 | 66.22948 | 49.732365 | 37.886725 | 37.886725 | 31.613261 | 31.613261 | 20.657692 | 20.657692 | 13.51918 | 13.51918 | -6.56 | 1,259,495,925,848,471,500,000,000,000 | 96.518476 | 46.834272 | 32.885449 | 633.219338 | 91.439283 | 17.991178 | 18.249774 | 17.721539 | 0 | 23.877221 | 23.972686 | 14.383612 | 0 | 0 | 149.921068 | 145.796776 | 47.501362 | 85.462073 | 113.845215 | 47.382005 | 0 | 15.950366 | 64.594051 | 298.837359 | 0 | 95.707575 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 212.241386 | 52.566886 | 64.594051 | 195.256307 | 95.707575 | 0 | 0 | 0 | 443.1 | 192.653856 | 99.634626 | 0 | 54.662559 | 42.747402 | 18.917663 | 58.075049 | 80.541695 | 51.999029 | 22.874103 | 14.210589 | 18.242131 | 0 | 107.219766 | 140.704988 | 0.025143 | -15.516574 | -4.962234 | 4.377286 | 29.992827 | 0 | 0.703704 | 107 | 15 | 26 | 0 | 2 | 2 | 0 | 0 | 0 | 21 | 15 | 26 | 28 | 0 | 1 | 1 | 2 | 6.7506 | 404.7607 | 2 | 10 | 10 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 8 | 6 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(CC(C)C)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)C)O)O)C)O)O)C(C(=O)O)O |
2,738 | 14.552989 | 14.552989 | 0.039193 | -2.634258 | 0.021559 | 1,588.972 | 1,454.908 | 1,587.917731 | 636 | 0 | 0.33485 | -0.479316 | 0.479316 | 0.33485 | 0.723214 | 1.3125 | 1.892857 | 16.556952 | 9.724295 | 2.463495 | -2.364702 | 2.355296 | -2.582859 | 5.947007 | -0.167558 | 0.810598 | 2.656725 | 3,317.315457 | 85.729864 | 68.786083 | 68.786083 | 51.941907 | 38.862232 | 38.862232 | 32.551601 | 32.551601 | 21.71978 | 21.71978 | 13.830223 | 13.830223 | -7.13 | 955,439,294,686,884,400,000,000,000,000 | 100.945207 | 47.656663 | 31.922465 | 660.018523 | 101.282674 | 17.991178 | 18.249774 | 17.721539 | 0 | 29.846526 | 28.767223 | 14.383612 | 0 | 0 | 136.073593 | 147.305522 | 47.501362 | 104.090828 | 128.483143 | 53.351311 | 0 | 15.950366 | 64.091135 | 298.520504 | 7.109798 | 95.707575 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 236.530983 | 62.098286 | 64.091135 | 188.835486 | 95.707575 | 0 | 0 | 0 | 489.63 | 215.422447 | 109.535691 | 0 | 43.464324 | 42.747402 | 32.606397 | 79.693978 | 73.617958 | 24.30408 | 22.874103 | 18.947452 | 22.664271 | 0 | 119.107149 | 152.667225 | -1.753912 | -17.60937 | -5.451772 | 1.244647 | 27.97343 | 1.15833 | 0.698795 | 112 | 16 | 29 | 0 | 2 | 2 | 0 | 0 | 0 | 24 | 16 | 29 | 27 | 0 | 1 | 1 | 2 | 5.2646 | 417.1095 | 2 | 11 | 11 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 9 | 7 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(C(C(C)C)O)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C)C(C(=O)O)O |
2,739 | 11.380648 | 11.380648 | 0.289259 | -1.242729 | 0.739203 | 190.154 | 184.106 | 190.026609 | 70 | 0 | 0.371458 | -0.475371 | 0.475371 | 0.371458 | 1.285714 | 2 | 2.714286 | 16.407137 | 10.195489 | 2.08773 | -1.966741 | 2.105997 | -2.053955 | 5.86836 | 0.066278 | 2.174252 | 2.856132 | 553.295708 | 10.129392 | 7.05871 | 7.05871 | 6.681541 | 3.944804 | 3.944804 | 2.776213 | 2.776213 | 1.845407 | 1.845407 | 1.209337 | 1.209337 | -2.1 | 1,815.500437 | 8.496118 | 2.990703 | 1.264784 | 78.400105 | 9.523678 | 5.58302 | 5.42879 | 5.760247 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 12.132734 | 12.132734 | 6.066367 | 5.386224 | 14.318216 | 16.93855 | 0 | 0 | 0 | 0 | 0 | 46.31541 | 0 | 0 | 5.42879 | 0 | 0 | 0 | 11.075833 | 0 | 0 | 10.554785 | 39.543523 | 0 | 10.969244 | 0 | 67.51 | 5.969305 | 9.589074 | 0 | 16.772058 | 5.386224 | 6.066367 | 0 | 24.265468 | 0 | 0 | 9.523678 | 5.004491 | 0 | 21.944846 | 9.022663 | -0.054028 | -1.581895 | 7.497257 | 0 | 0 | 0 | 0 | 14 | 1 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 1 | 4 | 1 | 0 | 0 | 0 | 2 | 1.4912 | 49.4433 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O |
2,740 | 15.088457 | 15.088457 | 0.018332 | -1.946557 | 0.104143 | 1,167.258 | 1,084.602 | 1,166.514518 | 460 | 0 | 0.302602 | -0.50674 | 0.50674 | 0.302602 | 0.768293 | 1.414634 | 2.036585 | 16.73565 | 9.742583 | 2.540415 | -2.488147 | 2.481018 | -2.605991 | 6.110523 | -0.31393 | 1.977785 | 1.015751 | 2,598.457816 | 60.133852 | 48.271677 | 48.271677 | 38.558804 | 28.009469 | 28.009469 | 23.285338 | 23.285338 | 17.162283 | 17.162283 | 12.836341 | 12.836341 | -4.26 | 574,648,782,868,849,600 | 63.754553 | 25.754637 | 12.951585 | 474.706407 | 102.431438 | 59.473385 | 42.644503 | 6.290027 | 0 | 11.938611 | 19.178149 | 0 | 0 | 0 | 13.847474 | 71.045655 | 76.56461 | 72.995171 | 121.609586 | 34.277549 | 0 | 0 | 23.671624 | 223.345278 | 27.433359 | 28.823089 | 0 | 17.248535 | 4.736863 | 0 | 17.248535 | 0 | 220.215299 | 77.646789 | 30.595361 | 103.060991 | 12.132734 | 0 | 10.772448 | 0 | 350.11 | 187.100368 | 55.235831 | 4.794537 | 72.109365 | 0 | 0 | 60.971015 | 34.618686 | 0 | 0 | 61.579218 | 78.092286 | 0 | 53.007665 | 90.796405 | -1.428701 | -7.514002 | 3.055818 | -21.666966 | 14.75209 | 2.655406 | 0.754386 | 82 | 8 | 25 | 1 | 5 | 6 | 2 | 0 | 2 | 25 | 8 | 25 | 17 | 0 | 5 | 5 | 8 | 1.53492 | 280.9809 | 0 | 6 | 5 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 2 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(COC1C2COC(C(C2O)C)OC3C(CC4=C(C3=O)C(=C5C(=C4)C=C(C(=C5O)C)OC6CC(C(C(O6)C)OC(=O)C)OC7CC(C(C(O7)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O |
2,741 | 10.739846 | 10.739846 | 0.038588 | -0.664352 | 0.642278 | 168.236 | 152.108 | 168.11503 | 68 | 0 | 0.307181 | -0.480995 | 0.480995 | 0.307181 | 1.416667 | 1.916667 | 2.166667 | 16.367577 | 10.084162 | 2.601889 | -1.963491 | 2.587992 | -2.024953 | 5.757317 | -0.138974 | 2.315215 | 2.734058 | 234.223134 | 9.516508 | 8.087513 | 8.087513 | 5.369915 | 4.249098 | 4.249098 | 4.407076 | 4.407076 | 2.689628 | 2.689628 | 1.819529 | 1.819529 | -0.79 | 419.053923 | 9.299206 | 2.611711 | 1.379954 | 73.284052 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 25.496599 | 25.180371 | 0 | 5.917906 | 9.901065 | 5.969305 | 0 | 0 | 17.250803 | 27.694949 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 4.794537 | 17.250803 | 27.694949 | 11.649125 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 17.250803 | 0 | 0 | 5.573105 | 0 | 27.694949 | 6.07602 | 5.106527 | 0 | 0 | 10.739846 | 8.842918 | 1.166806 | -0.601944 | 0 | 2.068241 | 8.034135 | 0 | 0.7 | 12 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 0 | 1 | 1 | 2.3094 | 47.8278 | 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 | 0 | 0 | CC(=CC1C(C1(C)C)C(=O)O)C |
2,742 | 11.36174 | 11.36174 | 0.127219 | -0.376517 | 0.700111 | 254.241 | 244.161 | 254.057909 | 94 | 0 | 0.185586 | -0.506896 | 0.506896 | 0.185586 | 0.842105 | 1.526316 | 2.263158 | 16.347086 | 10.061194 | 2.177815 | -2.107138 | 2.40055 | -1.987409 | 5.759917 | 0.442879 | 2.379436 | 2.312775 | 759.04704 | 13.405413 | 9.829726 | 9.829726 | 9.147867 | 5.70232 | 5.70232 | 4.177451 | 4.177451 | 2.857045 | 2.857045 | 2.003068 | 2.003068 | -2.75 | 26,973.28779 | 11.346641 | 4.170293 | 1.929519 | 108.079423 | 14.630206 | 28.58297 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 30.331835 | 0 | 23.762553 | 0 | 14.630206 | 0 | 0 | 0 | 0 | 0 | 0 | 58.754264 | 0 | 34.146421 | 5.42879 | 0 | 11.499024 | 0 | 10.213055 | 0 | 0 | 0 | 57.742625 | 0 | 22.647398 | 0 | 70.67 | 0 | 15.007592 | 0 | 28.251513 | 5.760247 | 11.629819 | 12.132734 | 0 | 30.331835 | 0 | 4.417151 | 5.570324 | 0 | 11.36174 | 19.637373 | 0.53531 | 0.167054 | 12.894866 | 0 | 0 | 0 | 0 | 19 | 2 | 4 | 1 | 1 | 2 | 1 | 0 | 1 | 4 | 2 | 4 | 1 | 0 | 0 | 0 | 3 | 2.8228 | 70.3656 | 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 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C=C3O2)O)O |
2,743 | 13.715432 | 13.715432 | 0.006052 | -1.298822 | 0.136974 | 623.711 | 582.383 | 623.306747 | 242 | 0 | 0.326104 | -0.479709 | 0.479709 | 0.326104 | 0.8 | 1.311111 | 1.8 | 16.371897 | 9.987215 | 2.355755 | -2.319388 | 2.110332 | -2.645449 | 5.943648 | -0.142008 | 2.991117 | 1.769652 | 1,354.572054 | 32.932146 | 25.233371 | 25.233371 | 21.421632 | 14.70217 | 14.70217 | 11.262341 | 11.262341 | 7.150359 | 7.150359 | 4.908338 | 4.908338 | -5.14 | 4,497,218,837.024471 | 34.3514 | 16.638231 | 11.134723 | 260.797168 | 42.530665 | 24.167363 | 5.959555 | 11.814359 | 0 | 17.969725 | 14.581479 | 14.383612 | 0 | 0 | 74.511145 | 29.886452 | 19.3864 | 6.041841 | 34.185741 | 35.743639 | 0 | 26.583943 | 16.643978 | 69.739965 | 6.544756 | 71.790574 | 0 | 0 | 32.31761 | 4.794537 | 0 | 0 | 82.710654 | 32.019792 | 5.917906 | 37.816021 | 65.656075 | 0 | 0 | 0 | 224.34 | 59.993289 | 34.185741 | 0 | 37.684682 | 17.547725 | 0 | 0 | 60.663671 | 13.847474 | 31.576348 | 5.733667 | 0 | 0 | 68.149921 | 32.525216 | 7.238285 | -3.959632 | 10.925651 | 0.511619 | 3.942273 | 0 | 0.419355 | 45 | 9 | 14 | 0 | 1 | 1 | 2 | 0 | 2 | 8 | 8 | 14 | 15 | 0 | 0 | 0 | 3 | 0.3697 | 166.1535 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 3 | 0 | 0 | 1 | 1 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O |
2,744 | 12.045791 | 12.045791 | 0.153462 | -0.252523 | 0.748289 | 269.304 | 254.184 | 269.116427 | 102 | 0 | 0.255219 | -0.397046 | 0.397046 | 0.255219 | 0.95 | 1.6 | 2.2 | 16.150787 | 10.152076 | 2.073366 | -2.081699 | 2.180187 | -2.13042 | 6.055823 | -0.113738 | 2.412381 | 2.097675 | 635.821815 | 14.535169 | 11.012649 | 11.012649 | 9.558551 | 6.095641 | 6.095641 | 4.299911 | 4.299911 | 2.676448 | 2.676448 | 1.713524 | 1.713524 | -2.82 | 31,949.571215 | 13.607942 | 5.880451 | 3.351087 | 116.345983 | 16.367245 | 0 | 0 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 0 | 12.132734 | 36.398202 | 18.174575 | 11.374773 | 9.589074 | 28.876518 | 0 | 0 | 0 | 6.923737 | 16.367245 | 54.094388 | 0 | 0 | 16.367245 | 17.062159 | 0 | 0 | 11.814359 | 4.794537 | 0 | 17.281726 | 48.530937 | 0 | 0 | 0 | 84.22 | 0 | 9.589074 | 0 | 11.814359 | 22.62561 | 0 | 6.923737 | 48.530937 | 0 | 10.633577 | 5.733667 | 0 | 0 | 22.95212 | 5.374536 | 7.981051 | -0.405986 | 13.668914 | 0 | 1.429365 | 0 | 0.066667 | 20 | 4 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 2 | 2.4795 | 79.5533 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N |
2,745 | 4.649526 | 4.649526 | 0.123704 | 0.123704 | 0.903201 | 262.356 | 244.212 | 262.146999 | 100 | 0 | 0.100821 | -0.371708 | 0.371708 | 0.100821 | 0.9 | 1.5 | 2 | 15.08346 | 9.852828 | 2.585804 | -2.188896 | 2.587996 | -2.252849 | 5.914083 | 0.795466 | 3.056212 | 1.797239 | 591.482503 | 13.416003 | 11.419387 | 11.419387 | 9.91065 | 7.303907 | 7.303907 | 5.653851 | 5.653851 | 4.568807 | 4.568807 | 3.5186 | 3.5186 | -2.09 | 110,512.613651 | 11.713178 | 4.480082 | 1.678073 | 119.111672 | 5.316789 | 5.83562 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 60.663671 | 17.547725 | 17.877653 | 6.544756 | 0 | 5.83562 | 0 | 5.316789 | 10.910311 | 11.835812 | 13.089513 | 71.790574 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 18.925133 | 5.41499 | 5.917906 | 17.547725 | 65.656075 | 0 | 0 | 0 | 24.39 | 0 | 0 | 0 | 5.41499 | 5.917906 | 19.510334 | 16.962523 | 0 | 0 | 70.972864 | 0 | 0 | 0 | 4.649526 | 3.462807 | 2.943333 | 1.715283 | 21.739124 | 1.159583 | 1.913676 | 0 | 0.277778 | 20 | 1 | 2 | 1 | 1 | 2 | 2 | 0 | 2 | 2 | 1 | 2 | 3 | 1 | 0 | 1 | 4 | 2.9943 | 82.0757 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4 |
2,746 | 12.501496 | 12.501496 | 0.284832 | -1.008609 | 0.635664 | 341.433 | 318.249 | 341.140927 | 128 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.304348 | 1.913043 | 2.478261 | 32.166906 | 9.812421 | 2.640686 | -2.446343 | 2.504024 | -2.723415 | 8.013147 | -0.16105 | 2.733555 | 1.709744 | 558.925243 | 16.991199 | 13.372355 | 14.188852 | 10.672156 | 7.999626 | 8.879279 | 7.266078 | 9.036963 | 5.159518 | 6.731048 | 3.840113 | 5.46551 | -1.28 | 112,152.280168 | 16.573337 | 5.374436 | 2.516109 | 138.882444 | 21.056893 | 17.457554 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 11.761885 | 19.262465 | 26.689118 | 4.747022 | 5.538925 | 19.490139 | 29.54555 | 0 | 10.216698 | 5.733667 | 73.695085 | 0 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 55.533604 | 14.383612 | 0 | 45.951583 | 0 | 0 | 0 | 0 | 112.73 | 28.338935 | 19.490139 | 0 | 17.188232 | 12.841643 | 19.262465 | 16.661795 | 0 | 13.847474 | 5.316789 | 5.733667 | -0.586431 | 1.42216 | 37.705976 | 11.839016 | 5.304384 | -1.61915 | -1.529495 | 4.172877 | 3.623996 | 0 | 0.8 | 23 | 4 | 7 | 1 | 2 | 3 | 0 | 0 | 0 | 5 | 3 | 8 | 3 | 1 | 2 | 3 | 3 | 0.2797 | 85.6619 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C |
2,747 | 11.416261 | 11.416261 | 0.309654 | -0.309654 | 0.718567 | 207.273 | 190.137 | 207.125929 | 82 | 0 | 0.282812 | -0.42511 | 0.42511 | 0.282812 | 1.266667 | 1.933333 | 2.6 | 16.476468 | 9.861237 | 2.18923 | -2.224857 | 2.313445 | -2.232601 | 5.186573 | 0.156294 | 2.244837 | 2.373205 | 402.573413 | 10.836499 | 9.07026 | 9.07026 | 7.181541 | 5.61121 | 5.61121 | 4.442533 | 4.442533 | 3.203471 | 3.203471 | 2.408361 | 2.408361 | -1.25 | 3,070.937167 | 10.273987 | 4.088366 | 2.05911 | 89.319581 | 5.207253 | 0 | 0 | 0 | 5.559267 | 0 | 4.794537 | 0 | 4.730408 | 0 | 19.262465 | 31.395199 | 11.984273 | 5.693928 | 5.207253 | 0 | 0 | 4.730408 | 0 | 44.945751 | 0 | 33.743918 | 0 | 0 | 5.559267 | 0 | 0 | 0 | 9.937661 | 0 | 6.923737 | 49.279394 | 16.927271 | 0 | 0 | 0 | 42.23 | 0 | 10.00179 | 0 | 5.559267 | 5.917906 | 28.82943 | 25.328832 | 0 | 12.990104 | 0 | 0 | 0.822407 | 0 | 11.416261 | 9.678411 | 1.417729 | 0.357731 | 3.392573 | 5.851668 | 1.896554 | 0 | 0.583333 | 15 | 1 | 3 | 1 | 0 | 1 | 0 | 1 | 1 | 3 | 1 | 3 | 1 | 1 | 0 | 1 | 2 | 2.44172 | 58.4495 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC(=O)N(C(=C1)C2CCCCC2)O |
2,748 | 11.591481 | 11.591481 | 0.189306 | -0.309798 | 0.886859 | 333.453 | 310.269 | 333.139865 | 124 | 0 | 0.285946 | -0.493032 | 0.493032 | 0.285946 | 1.173913 | 1.869565 | 2.478261 | 32.166729 | 9.763319 | 2.311839 | -2.327232 | 2.358024 | -2.272308 | 8.149272 | -0.11847 | 2.85001 | 1.525626 | 578.434424 | 16.286246 | 13.469492 | 14.285989 | 11.039425 | 8.273378 | 9.153031 | 6.891271 | 8.0668 | 4.759399 | 5.740798 | 3.270708 | 4.130386 | -1.49 | 207,617.508093 | 16.370671 | 6.952345 | 4.282072 | 140.908608 | 4.736863 | 5.749512 | 0 | 5.90718 | 5.239212 | 0 | 14.905863 | 0 | 0 | 0 | 50.080821 | 36.95865 | 5.41499 | 11.85682 | 14.325937 | 22.908276 | 0 | 5.316789 | 5.41499 | 50.698605 | 6.606882 | 29.82892 | 0 | 5.749512 | 10.053652 | 4.794537 | 5.749512 | 11.761885 | 23.003211 | 11.215359 | 5.41499 | 44.591297 | 24.265468 | 0 | 0 | 0 | 55.4 | 0 | 9.589074 | 0 | 16.396329 | 11.835812 | 29.68173 | 32.104108 | 0 | 24.265468 | 12.240526 | 4.736863 | 5.973036 | 1.070357 | 22.776338 | 1.760524 | 1.346427 | 0.685834 | 7.881026 | 7.011219 | 3.078571 | 0 | 0.555556 | 23 | 1 | 4 | 1 | 1 | 2 | 1 | 0 | 1 | 4 | 1 | 5 | 5 | 1 | 1 | 2 | 3 | 3.9299 | 91.7507 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 |
2,749 | 13.291118 | 13.291118 | 0.265828 | -0.98637 | 0.61994 | 417.506 | 386.258 | 417.226371 | 164 | 0 | 0.327563 | -0.479668 | 0.479668 | 0.327563 | 1.2 | 1.9 | 2.566667 | 16.533961 | 10.022945 | 2.420235 | -2.418695 | 2.242286 | -2.614526 | 5.874495 | -0.174172 | 2.902559 | 1.734614 | 741.54837 | 21.509861 | 17.457397 | 17.457397 | 14.507239 | 10.782504 | 10.782504 | 7.823123 | 7.823123 | 5.74971 | 5.74971 | 4.261187 | 4.261187 | -2.45 | 5,816,449.964157 | 22.240046 | 10.540583 | 5.370008 | 176.690825 | 9.84339 | 12.083682 | 0 | 0 | 5.90718 | 11.938611 | 19.914775 | 9.80345 | 0 | 0 | 30.331835 | 51.012118 | 13.089513 | 12.648723 | 24.227002 | 17.84579 | 0 | 15.334614 | 0 | 63.574189 | 19.696395 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 70.79206 | 25.541296 | 0 | 44.591297 | 30.331835 | 0 | 0 | 0 | 99.18 | 24.094828 | 19.490139 | 0 | 18.483367 | 38.772799 | 18.405095 | 5.008913 | 6.923737 | 35.340748 | 5.316789 | 4.736863 | 5.235602 | 0 | 37.596671 | 16.085449 | 1.105498 | -1.635099 | 7.765943 | 3.67201 | 3.340593 | 0 | 0.590909 | 30 | 2 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 2 | 8 | 8 | 0 | 2 | 2 | 3 | 1.5955 | 110.4185 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O |
2,750 | 13.27501 | 13.27501 | 0.00246 | -0.924261 | 0.226119 | 492.528 | 464.304 | 492.189651 | 188 | 0 | 0.336567 | -0.459805 | 0.459805 | 0.336567 | 0.972222 | 1.638889 | 2.277778 | 16.62863 | 9.800044 | 2.380802 | -2.299944 | 2.397147 | -2.324973 | 5.995635 | -0.384484 | 2.864272 | 1.937627 | 1,215.63779 | 26.078775 | 20.354475 | 20.354475 | 17.328606 | 11.307858 | 11.307858 | 8.027692 | 8.027692 | 5.555692 | 5.555692 | 3.931755 | 3.931755 | -4.24 | 85,384,500.129516 | 26.366245 | 12.459574 | 6.453512 | 208.754507 | 19.527377 | 13.213764 | 0 | 0 | 5.687386 | 11.938611 | 10.114318 | 9.589074 | 0 | 0 | 48.54059 | 31.050397 | 30.63661 | 28.594308 | 28.722974 | 23.702017 | 0 | 5.316789 | 0 | 19.76538 | 26.930443 | 104.454833 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 43.792365 | 23.799663 | 10.114318 | 30.892283 | 83.213611 | 0 | 6.07602 | 0 | 117 | 22.779828 | 19.703393 | 0 | 36.654241 | 16.95753 | 5.563451 | 25.308899 | 25.989862 | 36.407855 | 5.316789 | 14.210589 | 15.813279 | 0 | 37.25606 | 14.485055 | 2.497714 | -2.230522 | 15.394464 | 3.538775 | 3.593514 | 1.484994 | 0.259259 | 36 | 1 | 9 | 0 | 1 | 1 | 2 | 0 | 2 | 8 | 1 | 9 | 10 | 0 | 0 | 0 | 3 | 4.2758 | 133.6431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 2 | 3 | 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 | 1 | 0 | CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC |
2,751 | 12.296988 | 12.296988 | 0.109476 | -0.109476 | 0.817664 | 342.439 | 316.231 | 342.194343 | 134 | 0 | 0.247899 | -0.493561 | 0.493561 | 0.247899 | 1.2 | 2 | 2.8 | 16.476813 | 9.941064 | 2.209379 | -2.308851 | 2.222425 | -2.377936 | 5.793424 | -0.132313 | 2.647983 | 1.451789 | 777.850082 | 17.648054 | 14.792914 | 14.792914 | 12.13103 | 9.148834 | 9.148834 | 6.820134 | 6.820134 | 5.014686 | 5.014686 | 3.483926 | 3.483926 | -2.3 | 573,415.436522 | 17.520699 | 8.187298 | 4.618877 | 147.537671 | 14.620751 | 5.749512 | 0 | 11.466447 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 19.262465 | 43.527933 | 36.479626 | 6.606882 | 9.5314 | 16.810105 | 0 | 9.883888 | 0 | 50.987592 | 13.654554 | 40.685639 | 0 | 5.749512 | 10.29613 | 0 | 5.749512 | 0 | 35.487463 | 4.794537 | 0 | 44.945751 | 35.126373 | 0 | 10.902925 | 0 | 62.4 | 0 | 9.589074 | 0 | 11.466447 | 25.490366 | 29.49408 | 25.328832 | 6.066367 | 30.146683 | 4.983979 | 4.736863 | 5.757218 | 0 | 28.304071 | 0.935378 | 0.686019 | 0.9715 | 9.295259 | 7.270406 | 0.513003 | 1.933813 | 0.5 | 25 | 1 | 5 | 1 | 0 | 1 | 1 | 1 | 2 | 3 | 1 | 5 | 6 | 1 | 0 | 1 | 3 | 3.4782 | 98.9407 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3 |
2,752 | 11.418944 | 11.418944 | 0.08957 | 0.08957 | 0.755913 | 369.469 | 342.253 | 369.216475 | 144 | 0 | 0.224213 | -0.493588 | 0.493588 | 0.224213 | 1.148148 | 2.037037 | 2.925926 | 16.47678 | 9.95353 | 2.193827 | -2.218027 | 2.283843 | -2.183895 | 5.934905 | -0.115936 | 3.168056 | 1.22188 | 782.429302 | 18.476481 | 15.692927 | 15.692927 | 13.292826 | 10.117527 | 10.117527 | 7.504215 | 7.504215 | 5.517184 | 5.517184 | 4.010847 | 4.010847 | -2.44 | 2,867,838.425786 | 17.948184 | 8.499675 | 4.45872 | 159.029449 | 10.053652 | 5.749512 | 5.824404 | 5.90718 | 0 | 0 | 4.794537 | 4.681803 | 0 | 5.098682 | 19.262465 | 66.293431 | 18.52903 | 12.648723 | 9.5314 | 11.594566 | 0 | 20.207255 | 0 | 70.250057 | 11.923671 | 29.586957 | 0 | 5.749512 | 10.053652 | 5.687386 | 5.749512 | 0 | 32.721317 | 17.63618 | 0 | 68.79627 | 18.199101 | 0 | 0 | 0 | 81.93 | 0 | 4.794537 | 0 | 5.90718 | 19.069544 | 48.508041 | 32.104108 | 0 | 18.199101 | 25.524044 | 4.736863 | 7.947111 | 0 | 11.418944 | 15.242677 | 2.061951 | 1.967681 | 6.377731 | 10.473845 | 0.676726 | 0 | 0.6 | 27 | 1 | 7 | 1 | 1 | 2 | 1 | 1 | 2 | 6 | 1 | 7 | 7 | 1 | 0 | 1 | 4 | 3.4647 | 101.7647 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4 |
2,753 | 9.867529 | 9.867529 | 0.318397 | -0.615648 | 0.663846 | 219.288 | 202.152 | 219.137162 | 86 | 0 | 0.101304 | -0.397657 | 0.397657 | 0.101304 | 1.5 | 2.1875 | 2.75 | 16.267244 | 10.048206 | 2.09366 | -2.144731 | 2.180099 | -2.274562 | 5.549391 | 0.171386 | 2.261103 | 2.765935 | 395.740613 | 12.129392 | 9.565636 | 9.565636 | 7.540913 | 5.252367 | 5.252367 | 4.037238 | 4.037238 | 2.302024 | 2.302024 | 1.343172 | 1.343172 | -1.57 | 3,267.293509 | 12.4993 | 5.496328 | 3.227788 | 95.697622 | 16.156983 | 6.069221 | 0 | 0 | 0 | 0 | 0 | 0 | 5.261892 | 0 | 19.913841 | 17.696186 | 18.273984 | 11.667418 | 5.106527 | 5.687386 | 5.261892 | 5.316789 | 0 | 25.993282 | 12.278424 | 29.326004 | 0 | 6.069221 | 11.050456 | 5.687386 | 0 | 0 | 17.693125 | 0 | 11.331113 | 31.078344 | 18.199101 | 0 | 0 | 0 | 82.07 | 6.103966 | 5.106527 | 0 | 0 | 29.400886 | 0 | 0 | 18.199101 | 19.916696 | 5.316789 | 10.995559 | 0 | 0 | 0 | 21.814715 | 7.153708 | 0 | 7.328503 | -0.615648 | 4.485389 | 0 | 0.416667 | 16 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 4 | 4 | 0 | 0 | 0 | 1 | 1.17188 | 63.6679 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O |
2,754 | 8.42713 | 8.42713 | 0.50375 | 0.50375 | 0.234659 | 252.347 | 236.219 | 252.115716 | 92 | 0 | 0.203943 | -0.354752 | 0.354752 | 0.203943 | 1.705882 | 2.529412 | 3.117647 | 32.166491 | 10.386483 | 2.004052 | -2.057153 | 2.108601 | -2.351383 | 7.980548 | 0.930264 | 2.730725 | 2.130941 | 405.173776 | 12.510225 | 9.94856 | 10.765056 | 8.274387 | 5.199365 | 6.354066 | 3.26261 | 4.367782 | 2.109848 | 3.080209 | 1.175218 | 2.050346 | -1.68 | 8,399.709922 | 13.385274 | 7.570081 | 4.781785 | 104.925543 | 10.300767 | 0 | 6.193156 | 5.959555 | 0 | 0 | 10.309193 | 4.983979 | 17.023777 | 0 | 0 | 6.923737 | 30.792064 | 12.021248 | 0 | 17.72144 | 5.261892 | 20.601534 | 4.992405 | 12.676591 | 19.345282 | 17.715176 | 0 | 6.193156 | 10.633577 | 0 | 0 | 11.761885 | 35.272794 | 5.752854 | 18.378785 | 11.387856 | 11.319725 | 0 | 0 | 0 | 88.89 | 0 | 0 | 0 | 0 | 5.959555 | 29.43832 | 0 | 25.136877 | 13.116893 | 25.593939 | 5.261892 | 0 | 1.785019 | 11.151356 | 13.923213 | 2.210137 | 2.322918 | 0 | 3.535713 | 2.773132 | 1.631845 | 0.5 | 17 | 3 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 7 | 5 | 0 | 0 | 0 | 1 | 0.5974 | 69.5971 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 3 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC1=C(N=CN1)CSCCNC(=NC)NC#N |
2,755 | 11.029075 | 11.029075 | 0.222922 | -0.443088 | 0.883424 | 294.398 | 272.222 | 294.173213 | 114 | 0 | 0.095186 | -0.386748 | 0.386748 | 0.095186 | 1.318182 | 2.181818 | 2.954545 | 16.269159 | 9.733556 | 2.417008 | -2.502683 | 2.413731 | -2.544127 | 5.818019 | -0.04444 | 2.604457 | 1.669231 | 693.399591 | 15.104084 | 12.728028 | 12.728028 | 10.775188 | 8.159934 | 8.159934 | 6.608463 | 6.608463 | 5.519814 | 5.519814 | 4.288712 | 4.288712 | -1.71 | 208,236.764066 | 13.918984 | 5.488134 | 2.161924 | 130.834939 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 9.883888 | 0 | 0 | 6.578936 | 24.275121 | 48.918397 | 24.169665 | 11.620667 | 5.106527 | 10.902925 | 0 | 9.883888 | 11.835812 | 24.98745 | 13.089513 | 54.747086 | 0 | 0 | 0 | 0 | 0 | 0 | 34.121769 | 0 | 11.835812 | 24.509061 | 49.183635 | 0 | 10.902925 | 0 | 36.36 | 6.103966 | 5.106527 | 0 | 6.041841 | 11.835812 | 35.976711 | 6.420822 | 0 | 30.462312 | 28.605211 | 0 | 0 | 0 | 6.855309 | 12.098907 | 1.969713 | 1.265403 | 10.269908 | 5.761886 | 6.112208 | 0 | 0.421053 | 22 | 1 | 3 | 0 | 3 | 3 | 1 | 1 | 2 | 3 | 1 | 3 | 3 | 0 | 3 | 3 | 5 | 3.1646 | 88.4748 | 0 | 1 | 1 | 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 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O |
2,756 | 6.060185 | 6.060185 | 0.157986 | 0.157986 | 0.521026 | 154.253 | 136.109 | 154.135765 | 64 | 0 | 0.066176 | -0.36913 | 0.36913 | 0.066176 | 1.090909 | 1.636364 | 1.909091 | 16.526691 | 9.688271 | 2.474823 | -2.535062 | 2.486582 | -2.533481 | 4.972062 | -0.229208 | 1.837454 | 2.223992 | 160.956703 | 8.112884 | 7.814026 | 7.814026 | 5.019385 | 4.720527 | 4.720527 | 4.929692 | 4.929692 | 3.535889 | 3.535889 | 2.744105 | 2.744105 | -0.04 | 293.992616 | 7.600932 | 2.007032 | 1.099289 | 69.125613 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 52.372404 | 0 | 11.202102 | 4.736863 | 0 | 0 | 0 | 5.917906 | 57.6566 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.202102 | 4.736863 | 5.917906 | 46.454498 | 0 | 0 | 0 | 0 | 9.23 | 0 | 0 | 0 | 11.202102 | 0 | 5.917906 | 25.683286 | 0 | 0 | 20.771212 | 4.736863 | 6.060185 | 0 | 0 | 0 | 0.378472 | 0.823449 | 0 | 5.314676 | 6.756551 | 0 | 1 | 11 | 0 | 1 | 1 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 2 | 3 | 3 | 2.7441 | 45.527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C2CCC(O1)(CC2)C)C |
2,757 | 12.599722 | 12.599722 | 0.046971 | -0.046971 | 0.626351 | 417.506 | 386.258 | 417.226371 | 164 | 0 | 0.246161 | -0.492692 | 0.492692 | 0.246161 | 0.866667 | 1.466667 | 2 | 16.530026 | 10.1354 | 2.242088 | -2.340849 | 2.380159 | -2.505969 | 5.917339 | -0.132226 | 3.31929 | 1.539909 | 755.972838 | 21.509861 | 18.056244 | 18.056244 | 14.549575 | 10.325111 | 10.325111 | 7.481334 | 7.481334 | 5.607017 | 5.607017 | 3.854705 | 3.854705 | -2.74 | 7,709,448.770775 | 21.956679 | 10.337461 | 5.240981 | 177.512393 | 24.010408 | 0 | 11.499024 | 17.563871 | 0 | 0 | 14.488984 | 0 | 0 | 0 | 0 | 36.613849 | 45.344559 | 27.874149 | 23.799663 | 17.89038 | 0 | 14.699729 | 0 | 12.841643 | 67.142687 | 23.772206 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 0 | 93.656776 | 9.589074 | 0 | 18.405095 | 18.208754 | 0 | 6.07602 | 0 | 71.55 | 0 | 9.589074 | 0 | 11.814359 | 49.972318 | 31.494608 | 0 | 45.614167 | 9.799819 | 4.89991 | 14.210589 | 16.027215 | 0 | 30.786726 | 0 | 0.784904 | 1.756838 | 3.5973 | 5.514303 | 4.860543 | 4.672172 | 0.545455 | 30 | 0 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 0 | 8 | 7 | 0 | 2 | 2 | 3 | 1.4922 | 113.966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3 |
2,758 | 2.617264 | 2.617264 | 0.331341 | 0.331341 | 0.593592 | 368.524 | 340.3 | 368.225249 | 142 | 0 | 0.060252 | -0.375093 | 0.375093 | 0.060252 | 0.642857 | 1.142857 | 1.678571 | 15.264779 | 9.962421 | 2.247616 | -2.391469 | 2.289397 | -2.453902 | 5.315968 | 0.138787 | 2.773404 | 1.404439 | 811.209145 | 19.020451 | 16.322266 | 16.322266 | 13.898979 | 10.185845 | 10.185845 | 7.370337 | 7.370337 | 5.457228 | 5.457228 | 3.981359 | 3.981359 | -2.84 | 4,689,493.166231 | 18.519924 | 9.384748 | 4.706026 | 168.289362 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 97.071526 | 29.311131 | 26.179026 | 6.041841 | 0 | 0 | 0 | 9.799819 | 0 | 12.462662 | 26.179026 | 119.961835 | 0 | 0 | 0 | 0 | 0 | 0 | 35.978845 | 6.420822 | 0 | 22.732195 | 103.271481 | 0 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 6.041841 | 32.599847 | 16.690354 | 0 | 0 | 113.0713 | 0 | 0 | 0 | 5.068144 | 0 | 4.119578 | 0 | 32.788333 | 5.568411 | 4.288867 | 0 | 0.230769 | 28 | 0 | 2 | 0 | 1 | 1 | 3 | 0 | 3 | 2 | 0 | 2 | 6 | 0 | 1 | 1 | 4 | 5.15 | 117.159 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1C=CCC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 |
2,759 | 2.62706 | 2.62706 | 0.337417 | 0.337417 | 0.596666 | 368.524 | 340.3 | 368.225249 | 142 | 0 | 0.060219 | -0.297133 | 0.297133 | 0.060219 | 0.642857 | 1.142857 | 1.678571 | 15.269526 | 9.962131 | 2.252722 | -2.391513 | 2.288841 | -2.472947 | 5.483145 | 0.11758 | 2.773404 | 1.398667 | 811.209145 | 19.020451 | 16.322266 | 16.322266 | 13.898979 | 10.178996 | 10.178996 | 7.373533 | 7.373533 | 5.476133 | 5.476133 | 3.99087 | 3.99087 | -2.68 | 4,689,493.166231 | 18.672581 | 9.495928 | 4.776071 | 168.289362 | 0 | 0 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 0 | 0 | 103.147546 | 16.690354 | 32.723782 | 6.041841 | 0 | 6.07602 | 0 | 9.799819 | 0 | 6.041841 | 32.723782 | 113.761881 | 0 | 0 | 0 | 0 | 0 | 0 | 42.523601 | 0 | 0 | 22.732195 | 97.071526 | 0 | 6.07602 | 0 | 6.48 | 0 | 0 | 0 | 0 | 6.041841 | 32.723782 | 16.690354 | 0 | 0 | 112.947366 | 0 | 0 | 0 | 5.17169 | 0 | 4.033891 | 0 | 32.701248 | 4.513873 | 5.412632 | 0 | 0.230769 | 28 | 0 | 2 | 0 | 1 | 1 | 3 | 0 | 3 | 2 | 0 | 2 | 6 | 0 | 1 | 1 | 4 | 5.107 | 118.216 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 |
2,760 | 12.084881 | 12.084881 | 0.088479 | -1.340957 | 0.862078 | 262.221 | 252.141 | 262.058971 | 98 | 0 | 0.359992 | -0.476355 | 0.476355 | 0.359992 | 1.421053 | 2.105263 | 2.736842 | 16.696777 | 10.146702 | 2.206749 | -2.087457 | 2.343939 | -2.222015 | 5.911738 | 0.068629 | 2.839844 | 2.4291 | 749.848645 | 13.56855 | 10.043548 | 10.043548 | 9.113392 | 5.692702 | 5.692702 | 4.021265 | 4.021265 | 2.951508 | 2.951508 | 2.05516 | 2.05516 | -2.57 | 32,524.735838 | 11.516453 | 3.975071 | 1.621392 | 106.529094 | 14.580253 | 0 | 11.499024 | 17.915661 | 0 | 5.969305 | 9.47634 | 4.794537 | 5.098682 | 0 | 0 | 12.990104 | 12.611123 | 10.902925 | 19.37479 | 16.87223 | 0 | 9.780485 | 0 | 13.468494 | 6.792942 | 28.04999 | 0 | 11.499024 | 14.902516 | 0 | 11.499024 | 0 | 27.64926 | 6.544756 | 0 | 17.412202 | 16.927271 | 0 | 10.902925 | 0 | 90.65 | 17.092024 | 9.589074 | 0 | 12.179167 | 23.560481 | 0 | 10.74817 | 6.066367 | 6.923737 | 5.098682 | 14.580253 | 11.899571 | 0 | 23.120457 | 13.121411 | -0.582902 | -0.374506 | 3.140354 | 0 | 2.342283 | 0 | 0.25 | 19 | 1 | 7 | 0 | 1 | 1 | 1 | 1 | 2 | 6 | 1 | 7 | 2 | 0 | 0 | 0 | 3 | 0.8433 | 64.7593 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3 |
2,761 | 10.935818 | 10.935818 | 0.15497 | -1.246205 | 0.861535 | 289.158 | 275.046 | 288.032 | 98 | 0 | 0.346953 | -0.478304 | 0.478304 | 0.346953 | 1.388889 | 1.888889 | 2.277778 | 35.539343 | 10.101502 | 2.518667 | -2.21095 | 2.590266 | -2.373475 | 6.510314 | -0.151698 | 2.878438 | 2.071622 | 465.62963 | 13.552042 | 10.113497 | 11.625355 | 8.221981 | 5.624463 | 6.380392 | 5.004302 | 6.546689 | 2.99648 | 3.831911 | 1.681379 | 2.241962 | -0.93 | 11,444.668582 | 13.500473 | 4.318693 | 2.727929 | 115.656 | 9.84339 | 10.082866 | 5.601051 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 23.20188 | 12.132734 | 37.964482 | 5.917906 | 0 | 14.637928 | 29.171185 | 0 | 0 | 0 | 36.120607 | 0 | 29.82892 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 21.010238 | 4.794537 | 0 | 31.749654 | 24.265468 | 0 | 0 | 0 | 46.53 | 15.90371 | 4.794537 | 0 | 5.917906 | 5.749512 | 11.984273 | 13.847474 | 12.132734 | 12.132734 | 0 | 33.04527 | 4.75477 | 11.972087 | 10.935818 | 8.964114 | -0.204093 | -0.334986 | 7.207622 | 0.746958 | 3.013266 | 0 | 0.461538 | 18 | 1 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 1 | 5 | 4 | 1 | 0 | 1 | 2 | 3.5898 | 70.5798 | 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 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 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(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl |
2,762 | 14.607685 | 14.607685 | 0.137208 | -1.275102 | 0.89323 | 331.347 | 313.203 | 331.13322 | 126 | 0 | 0.340723 | -0.477497 | 0.477497 | 0.340723 | 1.25 | 1.958333 | 2.583333 | 19.142216 | 10.090181 | 2.276383 | -2.297744 | 2.377073 | -2.434892 | 5.932587 | 0.069456 | 3.403899 | 1.948598 | 882.760257 | 16.844571 | 13.088144 | 13.088144 | 11.558551 | 8.133883 | 8.133883 | 6.373312 | 6.373312 | 4.72911 | 4.72911 | 3.313858 | 3.313858 | -2.41 | 672,746.570569 | 15.137295 | 5.592173 | 2.447862 | 137.043071 | 19.890325 | 11.380672 | 0 | 5.42879 | 0 | 5.969305 | 4.794537 | 9.184952 | 0 | 0 | 0 | 24.974377 | 43.803934 | 11.204087 | 14.29148 | 22.559616 | 0 | 9.883888 | 0 | 18.883484 | 31.078935 | 39.933578 | 0 | 0 | 15.645489 | 10.077801 | 0 | 0 | 41.821958 | 0 | 5.817221 | 29.241473 | 23.124115 | 0 | 10.902925 | 0 | 74.57 | 17.215317 | 19.086017 | 0 | 16.991517 | 24.2936 | 25.931156 | 12.263211 | 6.066367 | 9.467009 | 5.316789 | 0 | 16.43241 | 0 | 25.714566 | 12.619629 | 0.159436 | -1.755301 | 3.078098 | 3.290534 | 2.960628 | 0 | 0.411765 | 24 | 2 | 6 | 1 | 1 | 2 | 1 | 1 | 2 | 5 | 2 | 7 | 3 | 1 | 1 | 2 | 4 | 1.5833 | 88.479 | 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 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O |
2,763 | 5.829074 | 5.829074 | 0.573148 | 0.573148 | 0.834168 | 216.284 | 200.156 | 216.126263 | 84 | 0 | 0.145042 | -0.485424 | 0.485424 | 0.145042 | 1.3125 | 2.1875 | 2.9375 | 16.478833 | 10.11128 | 2.259921 | -2.103419 | 2.435375 | -2.245893 | 5.845232 | 0.369129 | 3.039762 | 1.682843 | 410.14855 | 10.794682 | 9.277747 | 9.277747 | 7.932653 | 5.922263 | 5.922263 | 4.355966 | 4.355966 | 3.044102 | 3.044102 | 2.033323 | 2.033323 | -1.51 | 13,143.932736 | 9.697303 | 4.160619 | 2.031504 | 95.533066 | 10.053652 | 18.192014 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 18.199101 | 30.389368 | 6.544756 | 6.544756 | 4.736863 | 5.83562 | 0 | 5.316789 | 4.992405 | 18.759549 | 19.696395 | 29.82892 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 25.532015 | 0 | 0 | 24.323001 | 29.257873 | 0 | 0 | 0 | 33.62 | 0 | 0 | 0 | 0 | 6.606882 | 30.59255 | 18.405095 | 0 | 6.066367 | 28.508295 | 4.736863 | 5.829074 | 0 | 4.32145 | 3.216151 | 1.362127 | 2.737663 | 8.358135 | 2.610257 | 2.398476 | 0 | 0.461538 | 16 | 1 | 3 | 1 | 1 | 2 | 1 | 0 | 1 | 3 | 1 | 3 | 4 | 1 | 0 | 1 | 3 | 1.9445 | 64.2167 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC1C2=CC=CC=C2OCC3=NCCN3 |
2,764 | 9.615833 | 9.615833 | 0.284028 | -0.953287 | 0.46442 | 101.105 | 94.049 | 101.047678 | 40 | 0 | 0.327524 | -0.478081 | 0.478081 | 0.327524 | 1.857143 | 2.428571 | 2.571429 | 16.364526 | 10.496181 | 1.787214 | -1.739035 | 1.651916 | -1.946492 | 5.791485 | -0.130945 | 1.612197 | 3.264167 | 87.690584 | 5.698671 | 3.794619 | 3.794619 | 3.270056 | 1.866236 | 1.866236 | 0.976309 | 0.976309 | 0.396511 | 0.396511 | 0.168859 | 0.168859 | -0.83 | 29.01955 | 6.17 | 3.363424 | 5.17 | 41.440121 | 10.840195 | 0 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 6.07602 | 0 | 12.620777 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 0 | 6.544756 | 12.15204 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 17.620589 | 4.794537 | 0 | 0 | 12.15204 | 0 | 0 | 0 | 63.32 | 5.969305 | 4.794537 | 0 | 6.544756 | 0 | 6.07602 | 6.07602 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 9.615833 | 7.902222 | 4.926667 | -0.953287 | 0 | 2.391204 | 0.284028 | 0 | 0.25 | 7 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | -0.4141 | 25.8302 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C=CC(=O)O)N |
2,765 | 4.875 | 4.875 | 0 | -0.472222 | 0.659756 | 298.03 | 293.998 | 296.939945 | 38 | 0 | null | null | null | null | 1 | 1 | 1 | null | null | null | null | null | null | null | null | 0.918296 | -0 | 7.60964 | 2.707107 | 2.226857 | 6.010923 | 1.414214 | 0.239046 | 5.870021 | 0.045175 | 3.327989 | 0 | 0 | 0 | 0 | 1.188312 | 2.754888 | 16.387125 | 19.005779 | 37.349678 | 47.771957 | 12.301093 | 0 | 0 | 0 | 0 | 35.317037 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.480761 | 18.836276 | 0 | 0 | 0 | 0 | 0 | 12.301093 | 0 | 0 | 0 | 0 | 0 | 18.836276 | 0 | 16.480761 | 0 | 0 | 0 | 0 | 12.301093 | 0 | 67 | 16.480761 | 0 | 0 | 12.301093 | 0 | 0 | 0 | 0 | 0 | 0 | 18.836276 | 0 | -0.472222 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.75 | 0 | 5 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 2.8107 | 22.2748 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | [NH2-].[NH2-].Cl[Pt+2]Cl |
2,766 | 4.875 | 4.875 | 0.472222 | -0.472222 | 0.620967 | 265.984 | 265.984 | 264.901399 | 22 | 0 | null | null | null | null | 1.333333 | 1.333333 | 1.333333 | null | null | null | null | null | null | null | null | 0.918296 | 1.632993 | 2.754888 | 2.707107 | 1.072157 | 4.856223 | 1.414214 | 0.239046 | 5.870021 | 0.045175 | 3.327989 | 0 | 0 | 0 | 0 | 1.268312 | 2.754888 | 4.268312 | 3.268312 | 3.268312 | 35.500456 | 0 | 0 | 0 | 0 | 0 | 35.317037 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.480761 | 18.836276 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.836276 | 0 | 16.480761 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.480761 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.836276 | 0 | -0.472222 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.75 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1.3765 | 11.706 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | Cl[Pt+2]Cl |
2,767 | 12.949446 | 12.949446 | 0.138657 | -0.281615 | 0.436035 | 465.953 | 436.721 | 465.183062 | 174 | 0 | 0.254909 | -0.495842 | 0.495842 | 0.254909 | 1.28125 | 2.03125 | 2.71875 | 35.495692 | 10.002579 | 2.30785 | -2.377277 | 2.288621 | -2.545511 | 6.331526 | 0.005269 | 2.796032 | 1.491385 | 912.859666 | 23.087211 | 18.274929 | 19.030858 | 15.405417 | 10.483142 | 10.861107 | 7.673332 | 8.080532 | 5.526975 | 5.854301 | 3.758143 | 3.921806 | -2.55 | 13,242,824.737858 | 24.099528 | 11.355007 | 6.245836 | 192.117575 | 30.160955 | 17.316245 | 0 | 0 | 5.90718 | 0 | 4.794537 | 4.390415 | 0 | 0 | 11.60094 | 43.173479 | 32.810434 | 42.135958 | 23.395541 | 23.195506 | 0 | 10.216698 | 0 | 24.98745 | 46.194414 | 52.801508 | 0 | 11.499024 | 20.524182 | 10.077801 | 11.499024 | 11.60094 | 63.413643 | 4.736863 | 5.817221 | 23.199632 | 36.398202 | 5.022633 | 0 | 0 | 86.05 | 0 | 9.184952 | 0 | 23.870208 | 40.924133 | 25.931156 | 25.308899 | 25.308899 | 0 | 10.216698 | 31.545196 | 29.54568 | 6.092332 | 15.14933 | 3.34875 | 6.492605 | 0.463472 | 8.920084 | 1.417618 | 2.888253 | 3.12632 | 0.434783 | 32 | 3 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 2 | 9 | 9 | 0 | 1 | 1 | 3 | 3.3581 | 122.0366 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 0 | 0 | 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 | 1 | 0 | COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F |
2,768 | 4.875 | 4.875 | 0.472222 | -0.472222 | 0.620967 | 265.984 | 265.984 | 264.902496 | 24 | 0 | null | null | null | null | 1.333333 | 1.333333 | 1.333333 | null | null | null | null | null | null | null | null | 0.918296 | 1.632993 | 2.754888 | 2.707107 | 1.072157 | 4.856223 | 1.414214 | 0.239046 | 5.870021 | 0.045175 | 3.327989 | 0 | 0 | 0 | 0 | 1.268312 | 2.754888 | 4.268312 | 3.268312 | 3.268312 | 35.500456 | 0 | 0 | 0 | 0 | 0 | 35.317037 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.480761 | 18.836276 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.836276 | 0 | 16.480761 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.480761 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.836276 | 0 | -0.472222 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.75 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1.3765 | 11.706 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | Cl[Pt]Cl |
2,769 | 13.36732 | 13.36732 | 0.249777 | -0.562471 | 0.838867 | 324.399 | 303.231 | 324.163792 | 124 | 0 | 0.122731 | -0.36084 | 0.36084 | 0.122731 | 1.208333 | 1.958333 | 2.625 | 19.142143 | 9.813482 | 2.408959 | -2.308291 | 2.451029 | -2.283203 | 5.474587 | -0.013956 | 2.939912 | 2.018403 | 764.198583 | 17.15649 | 14.050519 | 14.050519 | 11.547679 | 8.132551 | 8.132551 | 6.513142 | 6.513142 | 4.58819 | 4.58819 | 3.408709 | 3.408709 | -2.22 | 348,132.584502 | 16.631264 | 6.721078 | 3.055802 | 141.833697 | 9.636773 | 11.418272 | 0 | 0 | 0 | 0 | 0 | 4.390415 | 5.261892 | 0 | 18.199101 | 74.437566 | 0 | 18.239555 | 9.127278 | 0 | 5.261892 | 4.89991 | 0 | 25.049576 | 20.6401 | 70.535596 | 0 | 6.069221 | 0 | 4.390415 | 0 | 0 | 25.54001 | 16.944796 | 17.148334 | 35.095449 | 42.464569 | 0 | 0 | 0 | 36.26 | 5.601051 | 4.390415 | 0 | 5.817221 | 12.170333 | 36.076754 | 12.132734 | 12.132734 | 32.294445 | 10.969131 | 9.998755 | 19.635225 | 0 | 2.145837 | 9.111023 | 3.175264 | -0.249777 | 14.458155 | 1.777312 | 1.43265 | 4.097646 | 0.35 | 24 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 4 | 5 | 0 | 0 | 0 | 3 | 3.81298 | 90.914 | 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 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F |
2,770 | 12.020602 | 12.020602 | 0.066855 | -5.191547 | 0.185283 | 489.335 | 462.119 | 489.114607 | 178 | 0 | 0.480826 | -0.385174 | 0.480826 | 0.385174 | 1.322581 | 1.935484 | 2.516129 | 31.270369 | 10.004165 | 2.508914 | -2.270854 | 2.60317 | -2.472335 | 7.60751 | -0.869963 | 2.870532 | 1.980627 | 935.572141 | 23.664926 | 17.097839 | 18.886693 | 14.036841 | 8.867988 | 11.858878 | 7.931584 | 10.975402 | 4.150914 | 6.766069 | 2.451559 | 4.570887 | -1.22 | 2,332,198.415376 | 26.035687 | 9.334083 | 7.409231 | 176.925816 | 34.953439 | 30.674518 | 6.227901 | 0 | 0 | 21.335138 | 13.614594 | 13.924634 | 9.29461 | 0 | 0 | 6.066367 | 6.196844 | 34.35678 | 51.707994 | 21.463257 | 0 | 9.551078 | 0 | 17.932918 | 53.242086 | 22.747491 | 0 | 0 | 11.423411 | 5.817863 | 0 | 15.645394 | 93.247422 | 27.225085 | 0 | 6.227901 | 17.057748 | 0 | 0 | 0 | 212.89 | 52.48182 | 33.924512 | 0 | 12.424745 | 11.027787 | 4.5671 | 12.263211 | 21.143016 | 0 | 18.342104 | 10.47053 | 43.701683 | 0 | 34.672536 | 20.876914 | 2.271267 | -0.066855 | 1.262345 | -2.005296 | -1.588028 | -4.763454 | 0.714286 | 31 | 6 | 15 | 0 | 1 | 1 | 0 | 1 | 1 | 12 | 5 | 17 | 10 | 0 | 1 | 1 | 2 | -1.5969 | 104.394 | 0 | 2 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1(COC(C1O)N2C=CC(=NC2=O)N)O |
2,771 | 10.874213 | 10.874213 | 0.131713 | -0.266204 | 0.592284 | 159.21 | 150.138 | 159.0354 | 56 | 0 | 0.217588 | -0.337819 | 0.337819 | 0.217588 | 1.8 | 2.5 | 2.9 | 32.166645 | 10.297402 | 2.245156 | -2.055552 | 2.196471 | -2.331899 | 8.006294 | -0.123693 | 2.153966 | 2.404785 | 169.130751 | 7.560478 | 5.716309 | 6.532805 | 4.698377 | 3.113529 | 4.162284 | 2.167667 | 3.380653 | 1.25977 | 2.413673 | 0.808183 | 1.915962 | -0.51 | 206.780719 | 7.595374 | 3.053138 | 1.733594 | 63.554147 | 5.316789 | 5.373873 | 5.783245 | 5.90718 | 0 | 0 | 9.589074 | 0 | 0 | 11.761885 | 0 | 0 | 19.097412 | 0 | 9.589074 | 23.45231 | 0 | 5.316789 | 0 | 18.718432 | 5.752854 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 22.817151 | 9.589074 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 46.17 | 0 | 9.589074 | 0 | 17.064297 | 6.420822 | 5.752854 | 18.685622 | 0 | 0 | 5.316789 | 0 | 0 | 1.497315 | 21.342824 | 2.299769 | 0 | 0.844444 | 0 | 0.59287 | 1.422778 | 0 | 0.666667 | 10 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 1 | 0 | 1 | 1 | 1 | 0.1546 | 39.6867 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC1C(=O)CCS1 |
2,772 | 12.028245 | 12.028245 | 0.096958 | -1.240208 | 0.388289 | 250.25 | 236.138 | 250.084124 | 96 | 0 | 0.289396 | -0.496919 | 0.496919 | 0.289396 | 1.222222 | 1.833333 | 2.388889 | 16.482296 | 9.756605 | 2.407397 | -2.32319 | 2.37975 | -2.339807 | 6.346795 | -0.119044 | 2.292029 | 2.694066 | 510.075083 | 13.610366 | 10.351223 | 10.351223 | 8.357948 | 5.642251 | 5.642251 | 4.556933 | 4.556933 | 3.517135 | 3.517135 | 2.306718 | 2.306718 | -2.04 | 9,009.965815 | 12.417792 | 4.011092 | 1.544748 | 104.063142 | 14.949918 | 6.103966 | 11.356349 | 5.783245 | 5.945225 | 0 | 9.589074 | 0 | 0 | 0 | 6.923737 | 19.420579 | 11.491011 | 11.835185 | 24.538992 | 11.56649 | 0 | 0 | 5.917906 | 26.875178 | 0 | 34.499724 | 0 | 0 | 0 | 0 | 0 | 0 | 27.883511 | 14.325937 | 5.917906 | 20.771212 | 34.499724 | 0 | 0 | 0 | 83.83 | 23.08482 | 9.589074 | 0 | 17.594977 | 11.146209 | 0 | 6.26208 | 6.923737 | 13.847474 | 0 | 14.949918 | 5.32741 | 0 | 23.987918 | 18.093597 | 0.633336 | -2.663601 | 0 | 1.160975 | 5.293698 | 0 | 0.384615 | 18 | 2 | 5 | 1 | 1 | 2 | 0 | 0 | 0 | 5 | 2 | 5 | 0 | 0 | 0 | 0 | 2 | 1.721 | 62.7916 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(OC=C2C1=C(C(=O)C(=C(O)O)C2=O)C)C |
2,773 | 11.034389 | 11.034389 | 0.39092 | -0.39092 | 0.702906 | 206.197 | 196.117 | 206.057909 | 78 | 0 | 0.335697 | -0.49648 | 0.49648 | 0.335697 | 1.133333 | 1.933333 | 2.6 | 16.477548 | 10.181463 | 2.063499 | -2.062658 | 2.292659 | -1.960153 | 5.844498 | 0.395642 | 2.264403 | 2.800943 | 541.769486 | 10.836499 | 8.442394 | 8.442394 | 7.240713 | 4.402501 | 4.402501 | 2.9959 | 2.9959 | 2.129871 | 2.129871 | 1.406216 | 1.406216 | -1.97 | 3,172.428611 | 9.579886 | 3.647999 | 1.656439 | 86.036381 | 13.890877 | 17.082044 | 0 | 0 | 0 | 5.625586 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 18.199101 | 19.605819 | 13.890877 | 10.969244 | 0 | 0 | 0 | 0 | 14.219595 | 34.685592 | 0 | 11.499024 | 15.099312 | 0 | 11.499024 | 0 | 14.219595 | 0 | 0 | 0 | 33.477156 | 0 | 10.969244 | 0 | 48.67 | 5.625586 | 4.794537 | 0 | 0 | 17.082044 | 5.386224 | 6.066367 | 32.418696 | 0 | 0 | 13.890877 | 15.261459 | 0 | 11.034389 | 0.748056 | 0.066209 | 1.21 | 6.415032 | 0 | 0 | 3.098189 | 0.181818 | 15 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 4 | 2 | 0 | 0 | 0 | 2 | 1.8102 | 55.588 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | COC1=CC2=C(C=CC(=O)O2)C(=C1)OC |
2,774 | 11.625161 | 11.625161 | 0.351668 | -0.351668 | 0.670846 | 381.233 | 368.129 | 380.027273 | 118 | 0 | 0.299763 | -0.339582 | 0.339582 | 0.299763 | 1.125 | 2 | 2.791667 | 79.918731 | 10.168793 | 2.06747 | -2.097279 | 2.263646 | -2.079656 | 9.103015 | -0.110689 | 2.555296 | 1.974329 | 975.404971 | 16.940947 | 12.799442 | 14.385439 | 11.652198 | 7.166119 | 7.959117 | 4.918675 | 5.834351 | 3.219085 | 3.712337 | 2.21283 | 2.612068 | -2.91 | 319,498.83667 | 15.965723 | 7.109718 | 3.700077 | 147.197246 | 10.633577 | 12.145183 | 0 | 0 | 5.90718 | 0 | 4.794537 | 9.967957 | 0 | 0 | 27.916745 | 49.242374 | 21.233716 | 5.516701 | 4.794537 | 49.932684 | 0 | 9.967957 | 0 | 6.923737 | 10.633577 | 53.264609 | 0 | 11.840869 | 10.633577 | 17.192635 | 0 | 15.929944 | 15.875137 | 4.794537 | 11.840869 | 6.923737 | 53.264609 | 0 | 10.902925 | 0 | 66.91 | 0 | 4.794537 | 0 | 5.90718 | 11.505249 | 21.063031 | 6.32732 | 12.990104 | 36.398202 | 48.372347 | 0 | 0.969402 | 3.445576 | 20.191974 | 6.808753 | 2.319516 | 5.332397 | 13.226735 | 1.503437 | 1.618876 | 0 | 0.055556 | 24 | 2 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 6 | 3 | 0 | 0 | 0 | 3 | 4.0977 | 99.0424 | 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 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br |
2,775 | 12.047328 | 12.047328 | 0.136507 | -0.136507 | 0.831813 | 302.374 | 280.198 | 302.163043 | 118 | 0 | 0.286537 | -0.450919 | 0.450919 | 0.286537 | 1.181818 | 2 | 2.818182 | 16.477517 | 10.225041 | 2.11768 | -2.25869 | 2.179899 | -2.366661 | 5.954909 | 0.037191 | 2.993477 | 1.382972 | 584.146505 | 15.20046 | 12.715564 | 12.715564 | 10.8265 | 7.89666 | 7.89666 | 5.565497 | 5.565497 | 3.939694 | 3.939694 | 2.667993 | 2.667993 | -1.85 | 195,521.957124 | 15.061393 | 7.424119 | 3.868007 | 129.770808 | 14.470802 | 5.58302 | 5.760247 | 0 | 5.90718 | 0 | 9.694447 | 0 | 0 | 0 | 18.199101 | 31.519134 | 25.020493 | 13.213764 | 13.948551 | 16.876424 | 0 | 10.216698 | 0 | 12.841643 | 39.39279 | 36.092083 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 50.199879 | 4.736863 | 0 | 23.396428 | 34.748986 | 0 | 10.969244 | 0 | 54.71 | 0 | 4.794537 | 0 | 5.90718 | 12.305004 | 56.658921 | 0 | 6.066367 | 24.265468 | 10.216698 | 9.154014 | 10.871329 | 0 | 14.45464 | 3.880052 | 0.74997 | 0.247178 | 9.439601 | 2.059262 | 5.464635 | 0 | 0.470588 | 22 | 1 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 1 | 5 | 6 | 0 | 1 | 1 | 3 | 2.275 | 85.0402 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2 |
2,776 | 13.806541 | 13.806541 | 0.006453 | -1.959601 | 0.279121 | 705.883 | 642.379 | 705.429941 | 286 | 0 | 0.311167 | -0.459223 | 0.459223 | 0.311167 | 0.836735 | 1.469388 | 2.040816 | 16.714981 | 9.760602 | 2.50238 | -2.465926 | 2.38016 | -2.585087 | 5.832844 | -0.302037 | 3.039581 | 2.12114 | 1,091.746706 | 37.170479 | 31.398984 | 31.398984 | 22.674702 | 17.548289 | 17.548289 | 15.22997 | 15.22997 | 11.214588 | 11.214588 | 7.337466 | 7.337466 | -1.3 | 13,715,174,521.224512 | 42.115248 | 17.01992 | 9.578503 | 291.184419 | 58.48406 | 29.696195 | 12.580053 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 13.847474 | 68.47941 | 44.938891 | 48.142755 | 63.173225 | 11.75255 | 0 | 4.89991 | 17.753718 | 165.832877 | 28.314939 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150.153202 | 42.747115 | 17.753718 | 81.073184 | 0 | 0 | 0 | 0 | 182.91 | 96.33691 | 30.015184 | 0 | 37.191517 | 6.420822 | 0 | 34.990807 | 27.694949 | 25.918991 | 0 | 33.158041 | 42.742146 | 0 | 29.496117 | 44.605574 | -3.173627 | -3.709578 | -0.269762 | -9.149265 | 13.064659 | 6.727069 | 0.942857 | 49 | 4 | 14 | 0 | 3 | 3 | 0 | 0 | 0 | 14 | 4 | 14 | 7 | 0 | 3 | 3 | 3 | 1.4135 | 177.2672 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(C(C(O1)OC2CC(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)OC)C)C)O)(C)O)C)C)OC3CC(C(C(O3)C)O)OC)O)N(C)C |
2,777 | 11.474028 | 11.474028 | 0.105602 | -1.189815 | 0.60245 | 213.233 | 198.113 | 213.100108 | 84 | 0 | 0.338491 | -0.456338 | 0.456338 | 0.338491 | 1.466667 | 2.066667 | 2.466667 | 16.582407 | 9.760148 | 2.703908 | -2.458413 | 2.41961 | -2.733711 | 5.993721 | -0.206467 | 2.37245 | 2.332578 | 327.384078 | 11.378315 | 8.98136 | 8.98136 | 6.908425 | 5.121016 | 5.121016 | 4.661706 | 4.661706 | 3.316281 | 3.316281 | 2.326358 | 2.326358 | -1.1 | 2,023.699466 | 10.418896 | 2.946354 | 1.067 | 87.792753 | 15.160179 | 6.103966 | 0 | 11.446105 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 13.847474 | 12.841643 | 0 | 12.021872 | 19.432465 | 11.876485 | 0 | 5.316789 | 11.835812 | 38.51807 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 34.72987 | 14.325937 | 11.835812 | 20.771212 | 0 | 0 | 0 | 0 | 75.63 | 23.716163 | 14.695602 | 0 | 17.742992 | 0 | 0 | 0 | 20.771212 | 0 | 5.316789 | 4.736863 | 4.938102 | 0 | 22.932299 | 12.581528 | -1.189815 | -1.237037 | 0 | -1.409676 | 5.301266 | 0 | 0.8 | 15 | 2 | 5 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 2 | 5 | 2 | 0 | 2 | 2 | 2 | -0.5666 | 50.7625 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 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 | CC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O |
2,778 | 12.624512 | 12.624512 | 0.148665 | -0.175686 | 0.788745 | 373.884 | 349.692 | 373.155705 | 138 | 0 | 0.254818 | -0.495842 | 0.495842 | 0.254818 | 1.269231 | 1.961538 | 2.615385 | 35.495692 | 10.029506 | 2.227557 | -2.32078 | 2.286963 | -2.439683 | 6.331502 | 0.09057 | 2.656399 | 1.560084 | 759.151653 | 18.518297 | 14.873361 | 15.62929 | 12.562882 | 8.766946 | 9.144911 | 6.583486 | 6.990687 | 4.735232 | 5.062559 | 3.25562 | 3.419284 | -2.24 | 847,625.112403 | 18.548092 | 8.427427 | 4.478593 | 158.630123 | 15.787319 | 5.749512 | 0 | 0 | 5.90718 | 0 | 9.694447 | 0 | 0 | 0 | 41.932775 | 24.471462 | 31.742477 | 23.383269 | 9.5314 | 23.195506 | 0 | 10.216698 | 0 | 25.42824 | 25.932978 | 58.614106 | 0 | 5.749512 | 15.787319 | 5.687386 | 5.749512 | 11.60094 | 37.048241 | 6.544756 | 0 | 28.763083 | 42.464569 | 5.022633 | 0 | 0 | 67.59 | 0 | 4.794537 | 0 | 11.949021 | 22.022983 | 32.475912 | 12.673249 | 12.132734 | 6.066367 | 34.482167 | 22.07147 | 5.267204 | 6.058515 | 15.039846 | 3.451122 | 7.907534 | 0.260345 | 13.741077 | 1.840464 | 2.862936 | 1.515402 | 0.35 | 26 | 3 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 2 | 6 | 5 | 0 | 1 | 1 | 3 | 3.3252 | 104.6236 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N |
2,779 | 6.482112 | 6.482112 | 0.455333 | -0.455333 | 0.722715 | 343.898 | 317.69 | 343.170292 | 128 | 0 | 0.115262 | -0.365775 | 0.365775 | 0.115262 | 1.083333 | 1.75 | 2.375 | 35.495692 | 9.876296 | 2.303692 | -2.320935 | 2.341557 | -2.310454 | 6.300925 | -0.011671 | 3.01067 | 1.782495 | 642.648138 | 16.993353 | 14.542463 | 15.298392 | 11.593172 | 8.751969 | 9.129934 | 6.819963 | 7.256399 | 5.233065 | 5.485042 | 3.600543 | 3.726531 | -1.35 | 408,006.00494 | 17.472303 | 7.689384 | 3.826164 | 149.94379 | 9.636773 | 5.601051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 54.065509 | 63.038268 | 17.671356 | 0 | 4.736863 | 11.60094 | 0 | 4.89991 | 0 | 37.829094 | 20.19931 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 31.141061 | 10.337914 | 0 | 37.313105 | 54.597304 | 5.022633 | 0 | 0 | 12.47 | 5.601051 | 0 | 0 | 0 | 6.041841 | 23.613788 | 24.949851 | 0 | 18.199101 | 55.269521 | 16.337803 | 6.482112 | 6.067917 | 2.449908 | 0.751613 | 1.85483 | 0 | 19.100274 | 3.656422 | 4.115839 | 2.21553 | 0.428571 | 24 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 6 | 0 | 1 | 1 | 3 | 5.1044 | 100.569 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C |
2,780 | 6.007428 | 6.007428 | 0.779194 | 0.779194 | 0.711433 | 325.843 | 305.683 | 325.134575 | 118 | 0 | 0.123921 | -0.322395 | 0.322395 | 0.123921 | 0.913043 | 1.652174 | 2.434783 | 35.495691 | 10.187687 | 2.168369 | -2.157992 | 2.209999 | -2.21085 | 6.300855 | 0.317958 | 3.186492 | 1.705287 | 801.097719 | 15.648054 | 13.081048 | 13.836977 | 11.292826 | 8.204145 | 8.582109 | 6.212611 | 6.649047 | 4.551263 | 4.80324 | 3.335654 | 3.461642 | -1.84 | 421,458.213475 | 14.733396 | 6.342286 | 3.120259 | 141.055863 | 4.5671 | 5.824404 | 0 | 0 | 0 | 0 | 4.89991 | 4.983979 | 0 | 0 | 35.866408 | 55.760076 | 11.56739 | 17.578158 | 0 | 22.634341 | 0 | 14.450988 | 0 | 25.931156 | 13.089513 | 64.941426 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 27.540501 | 13.089513 | 0 | 24.229499 | 48.530937 | 5.022633 | 11.033401 | 0 | 21.06 | 0 | 0 | 0 | 0 | 0 | 29.453251 | 37.011308 | 0 | 12.132734 | 45.865212 | 16.584918 | 2.344138 | 6.007428 | 7.384686 | 0.779194 | 3.534752 | 1.155602 | 16.496331 | 2.605978 | 4.136335 | 0 | 0.315789 | 23 | 0 | 3 | 0 | 1 | 1 | 2 | 1 | 3 | 3 | 0 | 4 | 4 | 0 | 1 | 1 | 4 | 4.3338 | 94.798 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl |
2,781 | 10.003023 | 10.003023 | 0.053197 | -0.662199 | 0.744293 | 277.195 | 259.051 | 276.079619 | 96 | 0 | 0.091513 | -0.396312 | 0.396312 | 0.091513 | 1.294118 | 1.764706 | 2.176471 | 35.496835 | 10.058376 | 2.151921 | -2.229359 | 2.306697 | -2.380976 | 6.384398 | 0.163106 | 2.203599 | 2.793869 | 378.977482 | 13.215178 | 10.21965 | 11.731508 | 7.704196 | 5.380016 | 6.135945 | 5.044924 | 5.859324 | 2.311899 | 2.937317 | 1.317001 | 1.820943 | -0.48 | 3,516.944405 | 14.580533 | 5.442319 | 4.355959 | 111.911575 | 16.156983 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.20188 | 38.467397 | 12.083682 | 21.836619 | 5.106527 | 28.889266 | 0 | 5.316789 | 0 | 32.414103 | 12.278424 | 27.741452 | 0 | 0 | 11.050456 | 5.687386 | 0 | 23.20188 | 17.190209 | 0 | 0 | 32.438629 | 12.132734 | 10.045267 | 0 | 0 | 58.28 | 6.103966 | 5.106527 | 0 | 5.538925 | 27.840861 | 0 | 0 | 12.132734 | 20.771212 | 5.316789 | 28.935547 | 0 | 11.824573 | 0 | 13.935756 | 6.578853 | 0 | 3.273364 | -0.662199 | 6.521876 | 0 | 0.5 | 17 | 4 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 1 | 2.9971 | 73.5899 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O |
2,782 | 13.235612 | 13.235612 | 0.116713 | -1.784607 | 0.679789 | 352.454 | 326.246 | 352.19072 | 136 | 0 | 0.347693 | -0.453394 | 0.453394 | 0.347693 | 1 | 1.5 | 1.961538 | 16.560339 | 9.826936 | 2.485856 | -2.496955 | 2.36809 | -2.62361 | 5.85172 | -0.927929 | 2.68504 | 1.654913 | 726.989074 | 18.20046 | 15.174661 | 15.174661 | 12.511604 | 9.3929 | 9.3929 | 7.972943 | 7.972943 | 6.162902 | 6.162902 | 4.466325 | 4.466325 | -2.17 | 1,143,612.18966 | 17.254188 | 6.526114 | 2.932763 | 154.165362 | 14.326421 | 6.544756 | 6.103966 | 5.601051 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 60.663671 | 11.126903 | 18.759549 | 20.137185 | 19.120958 | 5.969305 | 0 | 0 | 5.917906 | 24.54666 | 26.681941 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 48.344771 | 15.132451 | 5.917906 | 23.968546 | 60.663671 | 0 | 0 | 0 | 46.53 | 11.570356 | 9.901065 | 0 | 6.103966 | 17.044809 | 36.958943 | 0 | 24.265468 | 36.398202 | 7.047672 | 4.736863 | 6.921736 | 0 | 13.235612 | 11.507848 | -0.705218 | -0.157457 | 18.174628 | 2.056995 | 3.14958 | 2.232941 | 0.409091 | 26 | 1 | 4 | 0 | 3 | 3 | 2 | 0 | 2 | 3 | 1 | 4 | 4 | 0 | 3 | 3 | 5 | 2.7045 | 99.2722 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 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 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O |
2,783 | 12.41844 | 12.41844 | 0.2432 | -0.952771 | 0.438412 | 410.474 | 384.266 | 410.195405 | 158 | 0 | 0.288082 | -0.355316 | 0.355316 | 0.288082 | 1 | 1.7 | 2.333333 | 16.186836 | 10.043799 | 2.262293 | -2.2121 | 2.053357 | -2.495271 | 6.391133 | -0.141837 | 2.736289 | 1.862163 | 869.220976 | 21.932511 | 17.12935 | 17.12935 | 14.363081 | 9.619061 | 9.619061 | 6.969416 | 6.969416 | 4.330671 | 4.330671 | 2.764889 | 2.764889 | -3.55 | 3,864,516.32962 | 22.73613 | 11.451185 | 7.461208 | 175.228155 | 15.533487 | 6.041841 | 0 | 17.597604 | 5.90718 | 0 | 24.162127 | 0 | 0 | 0 | 36.398202 | 17.696186 | 45.372515 | 6.420822 | 19.178149 | 23.504784 | 0 | 20.517465 | 0 | 25.304306 | 20.6401 | 65.98516 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 60.070614 | 32.019792 | 0 | 17.678201 | 54.72778 | 0 | 0 | 0 | 108.47 | 30.060267 | 19.178149 | 0 | 12.328001 | 12.965578 | 11.257379 | 4.89991 | 26.358555 | 42.464569 | 15.617556 | 0 | 0 | 0 | 54.308963 | 5.060138 | 1.657902 | -2.731108 | 13.747811 | 1.83806 | 0.306045 | 3.145523 | 0.318182 | 30 | 2 | 8 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 2 | 8 | 10 | 0 | 0 | 0 | 2 | 0.5152 | 111.3454 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(=O)CC(=O)NCCC2=CC=CC=N2 |
2,784 | 12.900963 | 12.900963 | 0.147485 | -1.361938 | 0.438273 | 424.991 | 391.727 | 424.179871 | 158 | 0 | 0.237217 | -0.387508 | 0.387508 | 0.237217 | 1.333333 | 2 | 2.555556 | 35.495745 | 9.924324 | 2.480349 | -2.436722 | 2.307969 | -2.646831 | 7.986429 | -0.204725 | 2.986507 | 2.0941 | 498.372441 | 20.3006 | 16.416143 | 17.988569 | 12.704815 | 9.578735 | 11.303071 | 7.734255 | 9.358688 | 5.63097 | 6.757015 | 4.113387 | 4.999022 | -0.09 | 784,871.983259 | 23.191501 | 10.093724 | 5.291162 | 170.325445 | 25.373234 | 29.851864 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 23.362825 | 13.344559 | 38.986728 | 6.544756 | 17.46077 | 24.850982 | 29.270005 | 0 | 10.216698 | 5.917906 | 80.422573 | 19.848198 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 23.362825 | 93.287503 | 9.5314 | 5.917906 | 33.109939 | 0 | 0 | 0 | 0 | 102.26 | 41.270793 | 20.114119 | 0 | 11.949021 | 5.917906 | 25.807221 | 11.761885 | 13.179506 | 11.947582 | 12.240526 | 16.337803 | 5.794234 | 7.548111 | 14.949648 | 33.024405 | -0.702493 | 0.349725 | -0.933655 | -0.097964 | 4.739756 | 1.939345 | 0.944444 | 27 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 0 | 7 | 4 | 9 | 7 | 0 | 2 | 2 | 2 | 0.3895 | 106.8751 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl |
2,785 | 11.609954 | 11.609954 | 0.155729 | -1.261098 | 0.43112 | 468.59 | 432.302 | 468.251189 | 184 | 0 | 0.347238 | -0.478296 | 0.478296 | 0.347238 | 0.735294 | 1.088235 | 1.382353 | 16.533132 | 9.651338 | 2.374741 | -2.387257 | 2.454604 | -2.40364 | 5.773865 | -0.154231 | 2.84559 | 1.892471 | 915.061333 | 24.984917 | 20.59597 | 20.59597 | 16.082118 | 12.14312 | 12.14312 | 9.674766 | 9.674766 | 7.461275 | 7.461275 | 4.637692 | 4.637692 | -3.02 | 27,054,136.177119 | 25.600201 | 10.079428 | 5.057123 | 201.460342 | 19.686781 | 11.499024 | 0 | 11.202102 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 57.375408 | 74.923132 | 5.41499 | 0 | 29.275855 | 11.938611 | 0 | 0 | 0 | 89.257792 | 0 | 59.65784 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 33.353767 | 15.004065 | 0 | 83.767603 | 48.530937 | 0 | 0 | 0 | 93.06 | 23.140712 | 19.802129 | 0 | 5.41499 | 24.340667 | 25.683286 | 17.547725 | 27.694949 | 48.530937 | 0 | 9.473726 | 11.643102 | 0 | 23.219908 | 19.026648 | -0.334078 | -0.879751 | 15.615629 | 6.18906 | 6.769481 | 0 | 0.5 | 34 | 2 | 6 | 1 | 0 | 1 | 2 | 0 | 2 | 4 | 2 | 6 | 10 | 1 | 0 | 1 | 3 | 6.201 | 130.6686 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O |
2,786 | 9.654043 | 9.654043 | 0.195 | 0.195 | 0.758308 | 305.502 | 300.462 | 304.910439 | 66 | 0 | 0.154758 | -0.504591 | 0.504591 | 0.154758 | 1.461538 | 2.230769 | 3 | 126.912704 | 10.183962 | 2.077525 | -2.030425 | 2.326944 | -1.825905 | 14.111949 | 0.47642 | 2.14624 | 2.966873 | 472.36651 | 9.422285 | 6.459757 | 9.373184 | 6.198377 | 3.616069 | 5.072783 | 2.588389 | 4.15778 | 1.768987 | 2.904007 | 1.157207 | 2.169757 | -0.55 | 1,131.068422 | 9.022684 | 3.305208 | 1.461564 | 93.692054 | 5.106527 | 5.516701 | 5.749512 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 11.60094 | 40.789972 | 11.583068 | 8.592816 | 5.106527 | 45.094735 | 0 | 4.983979 | 0 | 0 | 0 | 32.98876 | 0 | 5.749512 | 0 | 0 | 5.749512 | 34.191811 | 10.090506 | 0 | 3.570182 | 0 | 24.395945 | 5.022633 | 10.902925 | 0 | 33.12 | 0 | 5.106527 | 0 | 5.749512 | 14.109516 | 5.386224 | 0 | 18.329578 | 28.657238 | 4.983979 | 11.60094 | 0.716481 | 8.001987 | 4.063163 | 11.049768 | 0.555 | 0.195 | 5.34965 | 1.633395 | 0 | 0 | 0 | 13 | 1 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 4 | 0 | 0 | 0 | 0 | 2 | 3.1984 | 61.1348 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 |
2,787 | 12.480076 | 12.480076 | 0.168955 | -0.264753 | 0.757657 | 300.745 | 287.641 | 300.066555 | 106 | 0 | 0.240568 | -0.313038 | 0.313038 | 0.240568 | 0.952381 | 1.666667 | 2.380952 | 35.495691 | 10.172316 | 2.302368 | -2.236523 | 2.38335 | -2.283259 | 6.312033 | -0.125158 | 2.556749 | 2.237194 | 715.471845 | 14.982763 | 11.414797 | 12.170726 | 10.075387 | 6.518302 | 6.896267 | 4.827266 | 5.263702 | 3.480064 | 3.715161 | 2.41516 | 2.581503 | -2.33 | 71,190.111247 | 13.643835 | 5.220117 | 2.383029 | 127.088412 | 4.89991 | 6.420822 | 0 | 11.814359 | 0 | 0 | 14.488984 | 0 | 0 | 0 | 29.800041 | 30.331835 | 17.757692 | 11.374773 | 9.589074 | 40.477458 | 0 | 0 | 0 | 6.420822 | 16.847491 | 53.55357 | 0 | 0 | 9.799819 | 17.062159 | 0 | 11.60094 | 18.862031 | 9.589074 | 0 | 6.420822 | 48.530937 | 5.022633 | 0 | 0 | 40.62 | 0 | 9.589074 | 0 | 18.235181 | 22.084792 | 0 | 4.89991 | 30.146683 | 30.331835 | 0 | 11.60094 | 0 | 6.073113 | 27.611365 | 0.518732 | 2.00025 | -0.499009 | 14.41208 | -0.168955 | 0 | 1.663536 | 0.125 | 21 | 0 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 5 | 1 | 0 | 0 | 0 | 3 | 3.3712 | 83.067 | 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 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 |
2,788 | 5.877637 | 5.877637 | 0.5938 | 0.5938 | 0.488873 | 308.838 | 291.702 | 308.086245 | 106 | 0 | 0.15373 | -0.378529 | 0.378529 | 0.15373 | 1.35 | 2.15 | 2.85 | 35.495692 | 10.208949 | 1.97712 | -2.013696 | 2.112799 | -2.078015 | 8.133036 | 0.903263 | 2.961313 | 1.669732 | 536.811364 | 14.208896 | 11.050519 | 12.622944 | 9.737183 | 6.382513 | 7.746076 | 4.309793 | 5.861428 | 2.725975 | 3.895616 | 1.665427 | 2.445066 | -1.46 | 51,562.380191 | 14.93894 | 7.96804 | 5.266349 | 127.403606 | 10.717646 | 0 | 5.167652 | 0 | 0 | 0 | 4.992405 | 4.983979 | 0 | 0 | 35.495559 | 30.537829 | 22.666258 | 12.872076 | 0 | 28.530477 | 0 | 9.967957 | 10.726072 | 19.3864 | 5.752854 | 53.069645 | 0 | 0 | 5.733667 | 0 | 0 | 23.362825 | 20.888462 | 12.965578 | 0 | 17.678201 | 41.782037 | 5.022633 | 0 | 0 | 67.06 | 0 | 0 | 0 | 0 | 11.712408 | 34.87451 | 0 | 18.089205 | 30.462312 | 14.960362 | 17.334607 | 0 | 7.41758 | 11.421615 | 1.3643 | 8.139382 | 0.953344 | 7.643165 | 5.577925 | 0.5938 | 0 | 0.285714 | 20 | 3 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 2 | 6 | 6 | 0 | 0 | 0 | 2 | 3.2438 | 86.1451 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl |
2,789 | 17.184954 | 17.184954 | 0.028486 | -1.993018 | 0.497959 | 466.977 | 434.721 | 466.19223 | 176 | 0 | 0.306027 | -0.450088 | 0.450088 | 0.306027 | 1.3125 | 2 | 2.625 | 35.495664 | 9.443127 | 2.765701 | -2.623998 | 2.710197 | -2.695595 | 6.287483 | -0.226516 | 2.961704 | 1.850152 | 929.293053 | 23.68987 | 19.120228 | 19.876157 | 14.91774 | 11.542795 | 12.077317 | 10.521561 | 10.788822 | 9.280194 | 9.522933 | 7.749789 | 7.94831 | -1.53 | 9,958,957.038591 | 23.622252 | 7.49065 | 2.683799 | 192.956478 | 9.84339 | 0 | 22.836301 | 0 | 0 | 5.969305 | 14.383612 | 4.390415 | 0 | 11.60094 | 32.420336 | 50.67697 | 29.086615 | 11.98397 | 28.617417 | 29.136735 | 0 | 0 | 28.583699 | 77.172834 | 5.880003 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 11.60094 | 45.896103 | 19.120475 | 28.583699 | 59.799057 | 23.801165 | 0 | 0 | 0 | 80.67 | 40.090969 | 19.490139 | 4.390415 | 42.123949 | 24.835569 | 0 | 12.15204 | 19.923495 | 13.847474 | 0 | 16.337803 | 23.100846 | 6.00884 | 37.699704 | 11.404419 | -4.833667 | -2.567305 | 0 | 4.667779 | 7.130495 | 0 | 0.72 | 32 | 1 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 1 | 7 | 4 | 3 | 0 | 3 | 4 | 4.1031 | 117.7428 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl |
2,790 | 17.140004 | 17.140004 | 0.153031 | -2.18879 | 0.422449 | 478.988 | 446.732 | 478.19223 | 180 | 0 | 0.306297 | -0.450068 | 0.450068 | 0.306297 | 1.242424 | 1.939394 | 2.575758 | 35.495664 | 9.448025 | 2.768487 | -2.594824 | 2.700564 | -2.682669 | 6.28828 | -0.201072 | 2.966157 | 1.838056 | 987.166679 | 24.396977 | 19.711019 | 20.466948 | 15.41774 | 11.89535 | 12.429872 | 10.741754 | 11.009015 | 9.208042 | 9.450781 | 7.661751 | 7.860272 | -1.82 | 15,743,444.898356 | 24.309189 | 7.859619 | 2.947004 | 198.688708 | 4.736863 | 0 | 28.619545 | 0 | 0 | 5.969305 | 19.178149 | 4.390415 | 0 | 11.60094 | 32.420336 | 50.67697 | 35.507436 | 5.880003 | 28.305427 | 34.91998 | 0 | 0 | 28.583699 | 77.489689 | 5.880003 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 11.60094 | 40.468854 | 23.915012 | 28.583699 | 66.219879 | 23.801165 | 0 | 0 | 0 | 77.51 | 51.471399 | 19.178149 | 4.390415 | 30.422798 | 31.256391 | 0 | 12.15204 | 19.923495 | 13.847474 | 0 | 16.337803 | 23.106034 | 6.020288 | 51.720345 | 0 | -5.351811 | -3.445699 | 0 | 6.208789 | 7.186498 | 0 | 0.692308 | 33 | 0 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 0 | 7 | 5 | 3 | 0 | 3 | 4 | 4.7014 | 121.36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl |
2,791 | 12.541165 | 12.541165 | 0.121565 | -0.43419 | 0.646468 | 481.084 | 443.788 | 480.265589 | 182 | 0 | 0.237552 | -0.36806 | 0.36806 | 0.237552 | 0.882353 | 1.588235 | 2.323529 | 35.495692 | 9.830639 | 2.44466 | -2.478136 | 2.375454 | -2.629306 | 6.304844 | -0.134496 | 3.01584 | 1.243944 | 1,011.215744 | 23.545395 | 20.146151 | 20.90208 | 16.565317 | 12.979566 | 13.357531 | 10.192122 | 10.628558 | 8.243558 | 8.478655 | 6.264625 | 6.430968 | -2.08 | 77,437,687.325893 | 23.652072 | 10.268176 | 4.70614 | 208.394258 | 15.533487 | 5.538925 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 42.28723 | 93.906025 | 36.031675 | 0 | 4.794537 | 28.882892 | 0 | 9.799819 | 5.733667 | 56.905498 | 44.168448 | 58.614106 | 0 | 0 | 10.633577 | 11.374773 | 0 | 11.60094 | 60.514463 | 17.63618 | 0 | 49.651833 | 42.464569 | 5.022633 | 0 | 0 | 52.81 | 5.538925 | 4.794537 | 0 | 5.90718 | 0 | 76.39528 | 41.76414 | 0 | 6.066367 | 51.097932 | 17.334607 | 0 | 6.417796 | 19.923789 | 0.791357 | 10.863005 | -0.121565 | 15.091389 | 8.499715 | 5.895625 | 0 | 0.535714 | 34 | 2 | 5 | 0 | 3 | 3 | 2 | 0 | 2 | 4 | 1 | 6 | 6 | 0 | 2 | 2 | 5 | 4.7726 | 139.9484 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N |
2,792 | 6.172511 | 6.172511 | 0.130199 | 0.130199 | 0.27493 | 473.407 | 451.231 | 472.122152 | 164 | 0 | 0.090015 | -0.35371 | 0.35371 | 0.090015 | 0.848485 | 1.515152 | 2.212121 | 35.496785 | 10.098698 | 2.164089 | -2.20234 | 2.305981 | -2.161041 | 6.304619 | 0.805546 | 2.798486 | 1.80345 | 1,469.639824 | 22.949019 | 18.257824 | 19.769682 | 15.974367 | 10.75729 | 11.513219 | 8.125157 | 8.998028 | 5.302657 | 5.80661 | 3.88393 | 4.135907 | -3.34 | 37,709,572.448705 | 21.502814 | 8.891338 | 4.449718 | 202.059186 | 9.883888 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 4.983979 | 0 | 0 | 35.334614 | 86.643879 | 27.46188 | 33.465874 | 0 | 45.610054 | 0 | 9.551078 | 4.992405 | 19.889315 | 5.316789 | 100.331636 | 0 | 17.075242 | 10.674019 | 11.374773 | 0 | 23.20188 | 15.592919 | 0 | 0 | 13.847474 | 89.921544 | 10.045267 | 28.108644 | 0 | 42.21 | 0 | 0 | 0 | 6.041841 | 10.045267 | 44.840647 | 0 | 0 | 66.730038 | 41.930464 | 33.178263 | 2.207751 | 12.238947 | 9.869814 | 5.759117 | 6.595611 | 0 | 27.907812 | 0 | 4.143171 | 0 | 0.111111 | 33 | 1 | 4 | 1 | 1 | 2 | 3 | 0 | 3 | 4 | 1 | 6 | 4 | 0 | 0 | 0 | 5 | 7.4898 | 138.1357 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 4 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl |
2,793 | 11.272546 | 11.272546 | 0.591019 | -1.065602 | 0.910148 | 289.806 | 269.646 | 289.123342 | 106 | 0 | 0.117244 | -0.38029 | 0.38029 | 0.117244 | 1 | 1.6 | 2.2 | 35.495692 | 9.831681 | 2.324796 | -2.310676 | 2.364389 | -2.317048 | 6.310499 | 0.062996 | 2.460094 | 2.467604 | 555.926279 | 14.587576 | 11.882758 | 12.638687 | 9.537529 | 6.714831 | 7.092796 | 5.259422 | 5.666622 | 3.491599 | 3.821187 | 2.330408 | 2.62246 | -1.35 | 33,132.548855 | 15.046765 | 6.400043 | 3.208661 | 125.170542 | 10.006437 | 5.601051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60.131876 | 32.145984 | 17.130841 | 0 | 5.106527 | 11.60094 | 0 | 4.89991 | 0 | 12.021872 | 20.6401 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 30.646537 | 5.601051 | 0 | 17.547725 | 54.597304 | 5.022633 | 0 | 0 | 23.47 | 5.601051 | 5.106527 | 0 | 0 | 11.443455 | 17.671659 | 0 | 0 | 68.692648 | 4.89991 | 11.60094 | 0 | 6.300239 | 2.060273 | 11.867555 | 0.563719 | 0 | 17.207825 | 0.591019 | 0.774422 | 3.996059 | 0.294118 | 20 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 3 | 5 | 0 | 0 | 0 | 2 | 3.5276 | 84.0638 | 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 | 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 | 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(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O |
2,794 | 11.562802 | 11.562802 | 0.339525 | -0.996191 | 0.761605 | 242.702 | 227.582 | 242.070972 | 88 | 0 | 0.349376 | -0.476165 | 0.476165 | 0.349376 | 1.3125 | 1.875 | 2.375 | 35.495691 | 10.12224 | 2.30929 | -2.23489 | 2.211005 | -2.392324 | 6.301087 | -0.15824 | 2.214308 | 2.715496 | 357.031552 | 12.181798 | 9.619217 | 10.375146 | 7.453526 | 5.072628 | 5.450592 | 3.786763 | 4.223199 | 1.953658 | 2.205634 | 1.143827 | 1.269815 | -1.22 | 2,887.458018 | 12.847659 | 5.212185 | 3.417543 | 100.312935 | 9.473726 | 5.749512 | 5.601051 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 11.60094 | 45.03668 | 5.022633 | 6.606882 | 14.268263 | 17.570245 | 0 | 0 | 0 | 26.372262 | 6.606882 | 29.288102 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 18.177238 | 9.5314 | 0 | 20.771212 | 24.265468 | 5.022633 | 0 | 0 | 35.53 | 5.601051 | 4.794537 | 0 | 5.969305 | 17.379027 | 0 | 0 | 45.03668 | 0 | 0 | 21.074666 | 10.450582 | 5.747994 | 11.562802 | 0.626195 | -0.996191 | 0.201299 | 6.836175 | 0 | 5.432254 | 0 | 0.416667 | 16 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 3.0605 | 62.792 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl |
2,795 | 10.741275 | 10.741275 | 0.487778 | -1.228344 | 0.841428 | 214.648 | 203.56 | 214.039672 | 76 | 0 | 0.346953 | -0.478304 | 0.478304 | 0.346953 | 1.357143 | 1.857143 | 2.285714 | 35.495691 | 10.126546 | 2.28643 | -2.207861 | 2.202221 | -2.373305 | 6.30108 | -0.151697 | 2.082299 | 2.786458 | 329.725277 | 10.767585 | 7.951076 | 8.707005 | 6.415521 | 4.096329 | 4.474293 | 3.371445 | 3.807881 | 1.701685 | 1.953662 | 0.840921 | 0.966909 | -1.22 | 1,007.832654 | 10.858247 | 3.881429 | 2.635384 | 87.263739 | 9.84339 | 5.749512 | 5.601051 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 11.60094 | 38.112943 | 5.022633 | 0 | 14.637928 | 17.570245 | 0 | 0 | 0 | 19.448525 | 0 | 29.288102 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 16.676883 | 4.794537 | 0 | 13.847474 | 24.265468 | 5.022633 | 0 | 0 | 46.53 | 11.570356 | 4.794537 | 0 | 0 | 10.772145 | 0 | 13.847474 | 24.265468 | 0 | 0 | 21.44433 | 5.260062 | 5.673572 | 10.741275 | 9.394507 | -1.228344 | -0.519213 | 6.559212 | 0 | 2.980041 | 0 | 0.3 | 14 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 4 | 3 | 0 | 0 | 0 | 1 | 2.582 | 53.7948 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl |
2,796 | 5.948063 | 5.948063 | 0.837475 | 0.837475 | 0.284619 | 338.987 | 301.691 | 338.260904 | 132 | 0 | 0.078609 | -0.324066 | 0.324066 | 0.078609 | 0.73913 | 1.304348 | 1.869565 | 35.495691 | 10.070595 | 2.2123 | -2.369111 | 2.155361 | -2.486218 | 6.30081 | -0.924942 | 2.582333 | 2.290498 | 394.807526 | 16.968409 | 15.619861 | 16.375789 | 11.154126 | 9.750134 | 10.128099 | 6.919096 | 7.355532 | 5.338814 | 5.590791 | 3.446044 | 3.572032 | -0.53 | 123,414.85035 | 20.514504 | 11.922036 | 8.218082 | 149.178606 | 4.483031 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 49.919876 | 63.647768 | 5.022633 | 26.179026 | 4.483031 | 11.60094 | 0 | 0 | 0 | 72.137785 | 26.179026 | 34.851553 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 30.662056 | 6.420822 | 0 | 71.280414 | 24.265468 | 5.022633 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.022633 | 87.592081 | 0 | 12.132734 | 32.903946 | 11.60094 | 1.312245 | 5.948063 | 0 | 0.837475 | 1.416725 | 0 | 8.340177 | 10.779168 | 12.310593 | 0 | 0.714286 | 23 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 2 | 13 | 0 | 0 | 0 | 1 | 6.4897 | 104.2254 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl |
2,797 | 10.270913 | 10.270913 | 0.032233 | 0.032233 | 0.618131 | 365.344 | 339.136 | 364.136071 | 130 | 0 | 0.118623 | -0.507663 | 0.507663 | 0.118623 | 0.875 | 1.541667 | 2.125 | 35.496836 | 9.717305 | 2.273977 | -2.330145 | 2.378564 | -2.244888 | 6.346082 | 0.283625 | 2.408217 | 2.348154 | 727.103983 | 18.120956 | 15.081458 | 16.593316 | 10.976982 | 8.241853 | 8.997782 | 8.37732 | 9.220956 | 4.229256 | 4.816202 | 3.44618 | 3.92149 | -1.18 | 108,234.915004 | 19.148802 | 6.976677 | 4.908423 | 155.173743 | 5.106527 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 76.019667 | 52.140258 | 16.466088 | 0 | 5.106527 | 23.20188 | 0 | 0 | 5.41499 | 52.87532 | 0 | 63.133824 | 0 | 5.749512 | 0 | 0 | 5.749512 | 23.20188 | 5.106527 | 11.835812 | 5.41499 | 57.729862 | 36.398202 | 10.045267 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 10.829981 | 22.2156 | 17.547725 | 5.563451 | 12.132734 | 18.199101 | 40.685053 | 23.20188 | 0 | 12.246423 | 0 | 11.515624 | 3.349152 | 0.302153 | 11.394961 | 1.646022 | 11.267888 | 0 | 0.428571 | 24 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 1 | 3 | 4 | 0 | 0 | 0 | 2 | 7.0036 | 104.4728 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl |
2,798 | 6.874315 | 6.874315 | 0.687678 | 0.687678 | 0.373428 | 405.969 | 377.745 | 405.185942 | 150 | 0 | 0.118903 | -0.492264 | 0.492264 | 0.118903 | 0.724138 | 1.241379 | 1.793103 | 35.495705 | 9.951607 | 2.122748 | -2.179447 | 2.348511 | -2.273973 | 6.529334 | 0.222564 | 2.790007 | 1.857832 | 900.457956 | 20.476481 | 17.144757 | 17.900686 | 14.223877 | 10.187413 | 10.565377 | 6.820755 | 7.198719 | 5.022853 | 5.430053 | 3.304007 | 3.648213 | -2.55 | 4,792,563.261552 | 21.165898 | 10.847805 | 5.723226 | 178.952171 | 9.636773 | 12.356394 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 98.244819 | 41.912601 | 12.117861 | 5.032286 | 4.736863 | 22.206331 | 0 | 4.89991 | 0 | 13.847474 | 26.241151 | 101.619493 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 31.141061 | 0 | 0 | 30.537829 | 84.929139 | 0 | 10.605391 | 0 | 12.47 | 0 | 0 | 0 | 0 | 6.606882 | 52.679526 | 0 | 0 | 60.663671 | 43.012852 | 16.337803 | 5.935004 | 6.874315 | 2.351437 | 0.742594 | 4.192988 | 0.878844 | 28.580972 | 0 | 8.054956 | 0 | 0.230769 | 29 | 0 | 2 | 0 | 0 | 0 | 3 | 0 | 3 | 2 | 0 | 3 | 9 | 0 | 0 | 0 | 3 | 6.5626 | 124.378 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3 |
2,799 | 6.271931 | 6.271931 | 0.815501 | 0.815501 | 0.817874 | 314.86 | 291.676 | 314.154976 | 116 | 0 | 0.045791 | -0.340948 | 0.340948 | 0.045791 | 1 | 1.727273 | 2.5 | 35.495691 | 10.048907 | 2.198506 | -2.274176 | 2.368797 | -2.235301 | 6.304793 | 0.402341 | 2.646322 | 1.983635 | 651.633485 | 15.526733 | 13.349377 | 14.105306 | 10.647867 | 7.935569 | 8.313534 | 6.210214 | 6.64665 | 4.271276 | 4.506373 | 3.170287 | 3.336631 | -1.51 | 125,552.116233 | 15.388161 | 6.719552 | 3.285713 | 137.860195 | 9.799819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35.866408 | 69.228569 | 22.942162 | 0 | 0 | 22.975712 | 0 | 4.89991 | 0 | 19.262465 | 32.084767 | 58.614106 | 0 | 0 | 4.89991 | 11.374773 | 0 | 11.60094 | 32.084767 | 12.841643 | 0 | 17.547725 | 42.464569 | 5.022633 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 0 | 37.374611 | 22.501676 | 0 | 6.066367 | 60.293366 | 11.60094 | 0 | 6.271931 | 4.690135 | 0.815501 | 5.433896 | 0 | 15.070834 | 3.301558 | 2.108236 | 4.252355 | 0.368421 | 22 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 4 | 0 | 0 | 0 | 3 | 4.5284 | 95.479 | 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 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.