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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,100 | 10.461659 | 10.461659 | 0.093502 | -1.263356 | 0.54359 | 189.17 | 182.114 | 189.042593 | 70 | 0 | 0.345962 | -0.507966 | 0.507966 | 0.345962 | 1.357143 | 1.928571 | 2.357143 | 16.365803 | 10.127882 | 2.043713 | -1.940087 | 2.119913 | -1.965752 | 5.959409 | -0.131598 | 2.162192 | 3.025352 | 411.988406 | 10.552042 | 7.13664 | 7.13664 | 6.630229 | 3.773662 | 3.773662 | 2.566501 | 2.566501 | 1.554952 | 1.554952 | 0.879048 | 0.879048 | -2.28 | 1,314.612913 | 9.805324 | 4.098474 | 2.353812 | 80.344138 | 10.213055 | 17.391838 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 5.261892 | 0 | 12.132734 | 23.772206 | 0 | 0 | 15.007592 | 12.045325 | 5.261892 | 0 | 0 | 0 | 0 | 35.402024 | 0 | 11.818733 | 0 | 0 | 5.749512 | 0 | 16.18236 | 4.794537 | 11.331113 | 5.563451 | 29.838573 | 0 | 6.07602 | 0 | 81.32 | 5.969305 | 4.794537 | 0 | 11.322616 | 5.563451 | 0 | 30.341488 | 6.069221 | 0 | 0 | 15.474946 | 0 | 0 | 10.461659 | 25.967979 | 0.219852 | -1.169854 | 7.449161 | 1.23787 | 0 | 0 | 0 | 14 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 1.38378 | 49.3326 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C=C(C#N)C(=O)O)O |
2,101 | 13.171371 | 13.171371 | 0.017732 | -5.58637 | 0.062403 | 810.516 | 772.212 | 810.15518 | 294 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.076923 | 1.730769 | 2.365385 | 31.270444 | 9.868615 | 2.5002 | -2.295628 | 2.608892 | -2.461917 | 7.607642 | -0.136618 | 3.583857 | 1.545667 | 1,746.356179 | 39.233476 | 27.198616 | 29.881897 | 23.927777 | 14.751546 | 19.272733 | 11.727897 | 15.963688 | 7.106226 | 10.205938 | 4.420304 | 7.249321 | -3.06 | 52,384,366,984.71349 | 43.345313 | 17.388551 | 12.246706 | 292.165839 | 56.624476 | 36.259886 | 23.864617 | 11.814359 | 5.90718 | 23.468091 | 32.521953 | 33.037495 | 4.310631 | 0 | 13.847474 | 0 | 31.346147 | 19.541084 | 84.874608 | 58.171371 | 0 | 30.152612 | 11.148658 | 63.50456 | 32.036944 | 12.65464 | 0 | 0 | 22.100912 | 10.208278 | 0 | 23.468091 | 123.918093 | 50.697492 | 5.41499 | 32.917019 | 12.65464 | 0 | 11.163878 | 0 | 389.65 | 96.633827 | 62.255873 | 0 | 42.912897 | 0 | 17.22174 | 13.847474 | 0 | 0 | 34.419891 | 25.251692 | 74.863296 | 0 | 85.580908 | 25.811966 | 8.948832 | -2.919215 | 0 | -9.50137 | -0.179827 | -16.437922 | 0.652174 | 52 | 12 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 18 | 10 | 29 | 20 | 0 | 1 | 1 | 3 | -2.3816 | 168.3405 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(C(=O)N)F)O |
2,102 | 13.046371 | 13.046371 | 0.014532 | -5.592542 | 0.066049 | 811.5 | 774.204 | 811.139195 | 294 | 0 | 0.480708 | -0.479094 | 0.480708 | 0.479094 | 1.076923 | 1.730769 | 2.365385 | 31.270444 | 9.868615 | 2.500224 | -2.295626 | 2.608898 | -2.461818 | 7.607641 | -0.142833 | 3.583857 | 1.545667 | 1,745.132913 | 39.233476 | 27.068479 | 29.751761 | 23.927777 | 14.686478 | 19.207665 | 11.663766 | 15.899557 | 7.065463 | 10.165175 | 4.40152 | 7.230537 | -3.06 | 52,384,366,984.71349 | 43.345313 | 17.388551 | 12.246706 | 291.620182 | 55.997336 | 36.259886 | 23.864617 | 11.814359 | 0 | 29.437397 | 27.727416 | 37.832033 | 4.310631 | 0 | 13.847474 | 0 | 31.346147 | 19.541084 | 89.981136 | 58.233497 | 0 | 30.152612 | 5.41499 | 63.50456 | 32.036944 | 12.65464 | 0 | 0 | 16.367245 | 10.208278 | 0 | 23.468091 | 129.086746 | 50.697492 | 5.41499 | 32.917019 | 12.65464 | 0 | 11.163878 | 0 | 383.86 | 103.116774 | 62.255873 | 0 | 36.492075 | 0 | 17.22174 | 13.847474 | 0 | 0 | 43.467386 | 15.577058 | 74.6899 | 0 | 85.286218 | 34.208732 | 4.152534 | -3.479304 | 0 | -9.915904 | -0.320131 | -16.45538 | 0.652174 | 52 | 11 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 18 | 10 | 29 | 20 | 0 | 1 | 1 | 3 | -1.7823 | 166.7819 | 1 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(C(=O)O)F)O |
2,103 | 10.43638 | 10.43638 | 0.122454 | -1.241065 | 0.308825 | 189.171 | 178.083 | 189.074956 | 74 | 0 | 0.328083 | -0.481229 | 0.481229 | 0.328083 | 1.307692 | 1.846154 | 2.153846 | 16.370906 | 10.15135 | 2.168098 | -2.044942 | 2.015136 | -2.288097 | 5.816257 | -0.139325 | 1.958138 | 4.194013 | 234.033863 | 10.430721 | 6.804402 | 6.804402 | 5.930428 | 3.465095 | 3.465095 | 2.340414 | 2.340414 | 1.221608 | 1.221608 | 0.683383 | 0.683383 | -1.79 | 436.664687 | 11.21 | 4.962944 | 5.476471 | 74.050577 | 21.68039 | 0 | 12.001395 | 0 | 0 | 11.938611 | 4.794537 | 9.786942 | 0 | 0 | 0 | 6.420822 | 6.420822 | 0 | 19.802129 | 17.898165 | 0 | 0 | 16.45974 | 18.883484 | 0 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 34.153061 | 9.589074 | 0 | 12.841643 | 4.992405 | 0 | 0 | 0 | 139 | 17.980451 | 9.589074 | 0 | 18.801198 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 21.68039 | 0 | 0 | 23.902345 | 16.798267 | 9.908988 | -2.690295 | -1.179537 | -0.406435 | 0 | 0 | 0.5 | 13 | 6 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 7 | 5 | 0 | 0 | 0 | 0 | -1.4222 | 44.1034 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(CC(=O)O)C(C(=O)O)N=C(N)N |
2,104 | 10.804432 | 10.804432 | 0.691513 | -4.428846 | 0.469165 | 302.351 | 275.135 | 302.164696 | 116 | 0 | 0.357187 | -0.376574 | 0.376574 | 0.357187 | 1 | 1.5 | 2 | 31.191076 | 10.065183 | 2.230128 | -2.088538 | 2.402368 | -2.030958 | 7.520652 | 0.23732 | 2.264268 | 4.188242 | 425.154467 | 15.759149 | 12.834931 | 13.729358 | 9.124916 | 6.821934 | 8.50348 | 5.425025 | 7.13229 | 2.900936 | 3.73923 | 1.671726 | 2.120398 | -0.67 | 10,669.231598 | 19.33 | 9.299838 | 10.157556 | 121.625273 | 14.893351 | 0 | 5.845055 | 0 | 0 | 7.595762 | 4.565048 | 0 | 0 | 0 | 28.871354 | 59.454255 | 0 | 0 | 19.458399 | 7.595762 | 0 | 0 | 0 | 59.22329 | 0 | 34.947374 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 20.738405 | 4.565048 | 0 | 53.378235 | 34.947374 | 0 | 0 | 0 | 77.76 | 13.440817 | 9.671576 | 0 | 0 | 6.420822 | 24.835569 | 17.222229 | 6.923737 | 0 | 32.923252 | 9.786823 | 10.804432 | 0 | 17.579446 | 9.271372 | 3.419456 | -1.68959 | 0 | 9.162124 | 8.020496 | -4.428846 | 0.6 | 20 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 5 | 8 | 0 | 0 | 0 | 0 | 3.9017 | 83.4639 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CC(O)P(=O)(O)O)C)C)C |
2,105 | 9.362044 | 9.362044 | 0.135508 | 0.135508 | 0.675364 | 190.246 | 176.134 | 190.110613 | 74 | 0 | 0.115838 | -0.507941 | 0.507941 | 0.115838 | 1.5 | 2.285714 | 3 | 16.254674 | 10.068353 | 2.054342 | -2.024766 | 2.229337 | -2.16902 | 5.840849 | 0.47589 | 2.474927 | 2.497908 | 445.484299 | 10.129392 | 8.118422 | 8.118422 | 6.664704 | 4.711476 | 4.711476 | 3.725208 | 3.725208 | 2.292895 | 2.292895 | 1.682157 | 1.682157 | -1.48 | 2,019.540638 | 9.089833 | 3.345988 | 1.585801 | 82.551179 | 15.824173 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37.107112 | 23.141609 | 0 | 5.106527 | 10.902925 | 0 | 4.983979 | 5.733667 | 19.3864 | 0 | 29.959396 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 0 | 16.132347 | 6.420822 | 0 | 12.487189 | 24.395945 | 0 | 10.902925 | 0 | 62.04 | 0 | 5.106527 | 0 | 6.041841 | 5.749512 | 22.887198 | 0 | 12.132734 | 19.186948 | 4.983979 | 5.733667 | 0 | 0 | 3.154074 | 10.419729 | 7.934778 | 0.294467 | 5.44839 | 2.774722 | 1.97384 | 0 | 0.272727 | 14 | 4 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 3 | 2 | 0 | 0 | 0 | 2 | 1.7632 | 57.3169 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC1=CNC2=C1C=C(C=C2)O)N |
2,106 | 9.279537 | 9.279537 | 0.439676 | -1.364954 | 0.385501 | 194.183 | 180.071 | 194.079038 | 78 | 0 | 0.185802 | -0.393567 | 0.393567 | 0.185802 | 1.153846 | 1.769231 | 2.230769 | 16.699641 | 9.993893 | 2.429132 | -2.384598 | 2.204775 | -2.584302 | 4.88035 | -0.293911 | 2.150606 | 2.65939 | 143.061757 | 10.008072 | 7.199209 | 7.199209 | 6.112591 | 3.947761 | 3.947761 | 2.932979 | 2.932979 | 2.080757 | 2.080757 | 1.262221 | 1.262221 | -0.24 | 791.423182 | 10.83837 | 4.316641 | 1.984331 | 75.327098 | 29.899835 | 24.415866 | 6.290027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.109798 | 6.606882 | 29.899835 | 0 | 0 | 0 | 0 | 30.705892 | 13.71668 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 64.848681 | 9.473726 | 0 | 0 | 0 | 0 | 0 | 0 | 99.38 | 37.312774 | 15.319582 | 0 | 0 | 0 | 0 | 7.109798 | 0 | 0 | 0 | 14.580253 | 9.647222 | 0 | 0 | 36.573775 | 0 | 0 | 0 | -5.913009 | -0.439676 | 1.298355 | 1 | 13 | 4 | 6 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 4 | 6 | 2 | 0 | 1 | 1 | 1 | -2.5673 | 40.7762 | 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 | 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 | 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 | COC1C(C(C(C(O1)CO)O)O)O |
2,107 | 10.168194 | 10.168194 | 0.56713 | -1.66088 | 0.487868 | 147.13 | 138.058 | 147.053158 | 58 | 0 | 0.323492 | -0.481168 | 0.481168 | 0.323492 | 1.5 | 1.9 | 2 | 16.375819 | 10.00272 | 2.29998 | -2.146147 | 2.038463 | -2.459967 | 5.836758 | -0.148601 | 1.603052 | 4.127512 | 163.030886 | 8.361807 | 5.495381 | 5.495381 | 4.359878 | 2.601244 | 2.601244 | 2.293135 | 2.293135 | 1.007019 | 1.007019 | 0.389762 | 0.389762 | -1.1 | 78.549532 | 8.9 | 2.65602 | 2.450658 | 57.450422 | 15.946722 | 5.538925 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 6.420822 | 19.802129 | 11.938611 | 0 | 0 | 5.733667 | 18.883484 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 27.690591 | 9.589074 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 100.62 | 23.898357 | 9.589074 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 20.144236 | 16.456458 | 3.419213 | -2.525648 | 0 | -0.56713 | 1.156204 | 0 | 0.6 | 10 | 4 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 0 | -0.7369 | 32.481 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC(=O)O)(C(=O)O)N |
2,108 | 10.722829 | 10.722829 | 0.114527 | -1.297824 | 0.663716 | 195.218 | 182.114 | 195.089543 | 76 | 0 | 0.323228 | -0.507956 | 0.507956 | 0.323228 | 1.571429 | 2.214286 | 2.714286 | 16.36917 | 9.940157 | 2.274407 | -2.183772 | 2.15474 | -2.462867 | 5.778637 | -0.142124 | 2.022043 | 2.834656 | 346.975277 | 10.767585 | 7.896534 | 7.896534 | 6.415521 | 4.218487 | 4.218487 | 3.569298 | 3.569298 | 1.970483 | 1.970483 | 1.166079 | 1.166079 | -1.55 | 958.448332 | 10.530321 | 3.673206 | 2.466838 | 81.981052 | 15.946722 | 11.288437 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 24.619923 | 6.420822 | 0 | 15.007592 | 5.969305 | 0 | 0 | 5.733667 | 18.883484 | 0 | 29.82892 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 0 | 21.721285 | 11.215359 | 0 | 12.487189 | 24.265468 | 0 | 0 | 0 | 83.55 | 11.508231 | 4.794537 | 0 | 12.170333 | 5.563451 | 0 | 19.056471 | 12.132734 | 0 | 0 | 15.946722 | 0 | 0 | 10.722829 | 17.944633 | 4.968565 | -0.940248 | 6.419188 | 0.191204 | 1.44383 | 0 | 0.3 | 14 | 4 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 4 | 3 | 0 | 0 | 0 | 1 | 0.7367 | 52.039 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(CC1=CC(=CC=C1)O)(C(=O)O)N |
2,109 | 10.392643 | 10.392643 | 0.517361 | -1.052569 | 0.634685 | 163.242 | 150.138 | 163.0667 | 60 | 0 | 0.322912 | -0.479882 | 0.479882 | 0.322912 | 1.8 | 2.3 | 2.6 | 32.166363 | 10.014974 | 2.259794 | -2.170238 | 2.086508 | -2.447005 | 7.980991 | -0.142207 | 1.835065 | 3.749254 | 124.916224 | 8.198671 | 6.255274 | 7.071771 | 4.504036 | 3.016883 | 4.41073 | 2.465419 | 3.451017 | 1.31409 | 1.926463 | 0.421013 | 1.049175 | -0.22 | 108.268849 | 9.78 | 3.829686 | 3.077524 | 64.982718 | 10.840195 | 5.538925 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 11.761885 | 0 | 0 | 25.353182 | 0 | 0 | 9.901065 | 17.73119 | 0 | 0 | 5.733667 | 18.883484 | 12.008623 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 28.623381 | 4.794537 | 0 | 13.344559 | 0 | 0 | 0 | 0 | 63.32 | 11.508231 | 4.794537 | 0 | 0 | 6.420822 | 5.752854 | 6.923737 | 11.761885 | 6.255769 | 0 | 10.840195 | 0 | 1.602569 | 10.392643 | 8.533623 | 4.380162 | -0.138148 | 0 | 2.445864 | 1.533287 | 0 | 0.833333 | 10 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 4 | 0 | 0 | 0 | 0 | 0.5415 | 43.2272 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCSC)(C(=O)O)N |
2,110 | 11.308233 | 11.308233 | 0.190317 | -1.03599 | 0.722943 | 209.245 | 194.125 | 209.105193 | 82 | 0 | 0.325389 | -0.507967 | 0.507967 | 0.325389 | 1.466667 | 2 | 2.466667 | 16.525921 | 9.939543 | 2.28952 | -2.207627 | 2.150985 | -2.471773 | 5.798365 | -0.14585 | 2.196729 | 2.767455 | 343.355596 | 11.474691 | 8.857568 | 8.857568 | 6.953526 | 4.607252 | 4.607252 | 3.752272 | 3.752272 | 2.1594 | 2.1594 | 1.343162 | 1.343162 | -1.55 | 1,801.317767 | 11.524349 | 4.314606 | 2.954931 | 88.665305 | 15.577058 | 11.288437 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 24.619923 | 6.420822 | 7.109798 | 14.637928 | 5.969305 | 0 | 0 | 5.733667 | 18.883484 | 7.109798 | 29.82892 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 0 | 23.724555 | 15.952222 | 0 | 12.487189 | 24.265468 | 0 | 0 | 0 | 72.55 | 11.508231 | 4.794537 | 0 | 5.749512 | 6.420822 | 5.563451 | 7.109798 | 31.189205 | 0 | 4.736863 | 10.840195 | 4.597617 | 0 | 11.308233 | 9.087471 | 5.645796 | -0.258224 | 6.567611 | 0.374954 | 1.616756 | 1.309787 | 0.363636 | 15 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 3 | 0 | 0 | 0 | 1 | 0.8251 | 56.4192 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC1=CC=C(C=C1)O)(C(=O)OC)N |
2,111 | 10.361086 | 10.361086 | 0.429398 | -1.111736 | 0.49975 | 146.19 | 132.078 | 146.105528 | 60 | 0 | 0.32288 | -0.479883 | 0.479883 | 0.32288 | 1.7 | 2.2 | 2.5 | 16.369106 | 9.976772 | 2.258133 | -2.171945 | 2.066539 | -2.445055 | 5.772051 | -0.142436 | 1.835065 | 3.749254 | 122.916224 | 8.198671 | 6.131483 | 6.131483 | 4.504036 | 3.228208 | 3.228208 | 2.614848 | 2.614848 | 1.388805 | 1.388805 | 0.576222 | 0.576222 | -0.61 | 108.268849 | 9.39 | 3.531859 | 2.795214 | 60.199499 | 16.573862 | 5.538925 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 26.310137 | 0 | 0 | 9.901065 | 5.969305 | 0 | 0 | 11.467335 | 25.304306 | 6.544756 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 23.159514 | 4.794537 | 0 | 19.76538 | 0 | 0 | 0 | 0 | 89.34 | 11.508231 | 4.794537 | 0 | 0 | 19.3864 | 0 | 6.923737 | 0 | 0 | 0 | 16.573862 | 0 | 0 | 10.361086 | 8.502066 | 9.46613 | -0.971343 | 0 | 1.081481 | 1.977245 | 0 | 0.833333 | 10 | 5 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 4 | 0 | 0 | 0 | 0 | -0.4727 | 38.5166 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CCCN)(C(=O)O)N |
2,112 | 10.605451 | 10.605451 | 0 | -4.741954 | 0.52699 | 246.134 | 238.07 | 246.00579 | 78 | 0 | 1 | -0.746202 | 1 | 0.746202 | 1.125 | 1.75 | 2.4375 | null | null | null | null | null | null | null | null | 2.160079 | 0.000001 | 531.834997 | 10.888905 | 8.660624 | 11.555051 | 7.061462 | 4.273214 | 5.768659 | 3.037128 | 4.156813 | 1.963341 | 2.390758 | 1.399578 | 1.807351 | -0.35 | 2,492.731444 | 13.713898 | 5.320672 | 3.320007 | 114.778091 | 14.31057 | 5.749512 | 0 | 0 | 0 | 37.379983 | 4.565048 | 0 | 0 | 0 | 36.398202 | 11.452591 | 5.386224 | 0 | 48.432905 | 18.595146 | 0 | 0 | 0 | 0 | 0 | 42.464569 | 0 | 5.749512 | 38.974445 | 0 | 5.749512 | 7.822697 | 4.893412 | 4.565048 | 0 | 0 | 42.464569 | 0 | 10.772448 | 0 | 69.59 | 7.822697 | 9.45846 | 0 | 35.306798 | 5.386224 | 5.386224 | 6.066367 | 18.199101 | 18.199101 | 4.523747 | 4.893412 | 15.07596 | 0 | 19.213775 | 1.494051 | 0 | 0.133272 | 12.130451 | 0 | 0 | -4.741954 | 0 | 16 | 1 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 1 | 6 | 2 | 0 | 0 | 0 | 2 | -1.3167 | 54.4013 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)[O-].[Na+] |
2,113 | 10.716562 | 10.716562 | 0.195772 | -4.491954 | 0.767877 | 224.152 | 215.08 | 224.023845 | 78 | 0 | 0.524318 | -0.403594 | 0.524318 | 0.403594 | 1 | 1.666667 | 2.4 | 31.204462 | 10.114822 | 2.164853 | -2.085564 | 2.398564 | -1.902135 | 7.463116 | 0.284132 | 2.160079 | 2.563252 | 526.438356 | 10.888905 | 7.699589 | 8.594016 | 7.061462 | 4.29064 | 5.820936 | 3.059149 | 4.222877 | 1.966898 | 2.401429 | 1.40341 | 1.818848 | -1.35 | 2,492.731444 | 10.177438 | 3.662913 | 2.361326 | 86.364691 | 4.523747 | 5.749512 | 0 | 0 | 0 | 7.822697 | 9.786823 | 4.565048 | 0 | 0 | 36.398202 | 11.452591 | 5.386224 | 0 | 18.875619 | 18.595146 | 0 | 0 | 0 | 0 | 0 | 42.464569 | 0 | 5.749512 | 4.523747 | 0 | 5.749512 | 7.822697 | 9.786823 | 4.565048 | 0 | 0 | 42.464569 | 0 | 10.772448 | 0 | 66.76 | 7.822697 | 4.565048 | 0 | 5.749512 | 5.386224 | 5.386224 | 6.066367 | 18.199101 | 18.199101 | 4.523747 | 9.786823 | 15.298183 | 0 | 17.43887 | 1.561829 | 0 | 0.195772 | 12.302856 | 0 | 0 | -4.491954 | 0 | 15 | 2 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 5 | 2 | 0 | 0 | 0 | 2 | 2.3113 | 56.6201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O |
2,114 | 10.38956 | 10.38956 | 0.07117 | -0.07117 | 0.358644 | 430.717 | 380.317 | 430.381081 | 178 | 0 | 0.126525 | -0.507381 | 0.507381 | 0.126525 | 0.806452 | 1.354839 | 1.935484 | 16.504658 | 9.835131 | 2.33745 | -2.379676 | 2.440825 | -2.367146 | 5.578506 | 0.051152 | 2.699342 | 1.738266 | 705.423878 | 23.181434 | 21.865687 | 21.865687 | 14.5372 | 13.043158 | 13.043158 | 11.441479 | 11.441479 | 7.867341 | 7.867341 | 5.27324 | 5.27324 | -1.18 | 3,925,844.643311 | 26.075361 | 11.616184 | 7.430443 | 192.72702 | 9.84339 | 17.100074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 72.6407 | 87.822308 | 5.563451 | 0 | 9.84339 | 0 | 0 | 0 | 17.753718 | 131.619986 | 0 | 22.253806 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 10.707578 | 6.420822 | 38.52493 | 121.080708 | 0 | 0 | 0 | 0 | 29.46 | 0 | 5.106527 | 0 | 5.601051 | 5.749512 | 59.456049 | 56.930024 | 0 | 13.847474 | 41.542423 | 4.736863 | 6.604416 | 0 | 0 | 10.38956 | 4.228485 | 4.035239 | 0 | 14.053168 | 17.939133 | 0 | 0.793103 | 31 | 1 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 1 | 2 | 12 | 0 | 0 | 0 | 2 | 8.84026 | 134.3908 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C |
2,115 | 11.582785 | 11.582785 | 0.106907 | -0.262204 | 0.212044 | 472.754 | 420.338 | 472.391646 | 194 | 0 | 0.307544 | -0.486979 | 0.486979 | 0.307544 | 0.882353 | 1.441176 | 2 | 16.53668 | 9.834701 | 2.342703 | -2.381732 | 2.446373 | -2.368336 | 5.71818 | -0.131512 | 2.743474 | 1.821205 | 809.63048 | 25.465891 | 23.73497 | 23.73497 | 15.931047 | 13.931923 | 13.931923 | 12.01564 | 12.01564 | 8.083907 | 8.083907 | 5.556877 | 5.556877 | -1.51 | 14,564,593.302039 | 28.725311 | 12.980253 | 8.309288 | 209.937737 | 9.473726 | 17.100074 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 72.6407 | 87.822308 | 12.487189 | 0 | 14.268263 | 5.969305 | 0 | 0 | 17.753718 | 138.543723 | 0 | 22.253806 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 11.570356 | 11.215359 | 38.52493 | 128.004445 | 0 | 0 | 0 | 0 | 35.53 | 0 | 4.794537 | 0 | 11.570356 | 0 | 65.205561 | 63.853762 | 0 | 6.923737 | 48.46616 | 9.473726 | 12.226877 | 0 | 11.582785 | 0 | 4.292655 | 3.988719 | 0 | 13.873009 | 19.452622 | 0 | 0.774194 | 34 | 0 | 3 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 0 | 3 | 13 | 0 | 0 | 0 | 2 | 9.05996 | 144.035 | 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 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C |
2,116 | 6.228016 | 6.228016 | 0.497388 | 0.497388 | 0.689371 | 308.772 | 295.668 | 308.082874 | 108 | 0 | 0.158874 | -0.280962 | 0.280962 | 0.158874 | 1.045455 | 1.863636 | 2.681818 | 35.495691 | 10.003234 | 2.210613 | -2.124243 | 2.274251 | -2.077655 | 6.311217 | 0.861512 | 2.815639 | 2.013382 | 880.929525 | 15.104084 | 11.992728 | 12.748657 | 10.737183 | 7.049122 | 7.427086 | 5.191183 | 5.627618 | 3.772316 | 4.007413 | 2.792656 | 2.964759 | -2.46 | 194,436.748002 | 13.220144 | 5.070407 | 2.036578 | 132.660057 | 0 | 12.369161 | 5.824404 | 0 | 0 | 0 | 9.559504 | 0 | 0 | 10.197364 | 41.932775 | 25.122838 | 16.149536 | 11.399071 | 0 | 17.312625 | 0 | 14.764463 | 4.992405 | 13.468494 | 0 | 76.329282 | 0 | 5.687386 | 0 | 0 | 0 | 11.60094 | 20.476148 | 6.544756 | 6.923737 | 22.775712 | 53.523341 | 5.022633 | 5.687386 | 0 | 43.07 | 0 | 0 | 0 | 0 | 11.56739 | 34.174783 | 0 | 0 | 47.889039 | 22.330098 | 16.593345 | 2.046728 | 6.228016 | 4.765247 | 9.099587 | 4.021051 | 1.689896 | 15.983042 | 0 | 2.444211 | 0 | 0.117647 | 22 | 0 | 4 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 0 | 5 | 1 | 0 | 0 | 0 | 4 | 3.58012 | 86.891 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4 |
2,117 | 9.772509 | 9.772509 | 0.29948 | -0.496123 | 0.693681 | 249.354 | 226.17 | 249.172879 | 100 | 0 | 0.122439 | -0.490547 | 0.490547 | 0.122439 | 1.388889 | 2.111111 | 2.777778 | 16.489662 | 10.124807 | 2.072753 | -2.159547 | 2.182922 | -2.347554 | 5.341019 | 0.104015 | 2.354044 | 2.444136 | 363.266164 | 13.380469 | 11.225341 | 11.225341 | 8.630229 | 6.361824 | 6.361824 | 4.628299 | 4.628299 | 2.529807 | 2.529807 | 1.585417 | 1.585417 | -1.32 | 9,693.951677 | 14.739952 | 7.901274 | 5.340872 | 109.48392 | 15.160179 | 18.46036 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.578936 | 38.122596 | 18.05064 | 12.586597 | 0 | 9.84339 | 0 | 0 | 5.316789 | 0 | 32.414103 | 13.151638 | 42.483876 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 30.403973 | 6.420822 | 0 | 19.410926 | 36.920424 | 0 | 0 | 0 | 41.49 | 6.103966 | 5.106527 | 0 | 0 | 19.193479 | 17.733785 | 0 | 0 | 44.188963 | 11.895724 | 4.736863 | 5.645993 | 0 | 0 | 12.947622 | 1.093999 | 0.820368 | 8.201873 | 2.124366 | 8.66578 | 0 | 0.466667 | 18 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 8 | 0 | 0 | 0 | 1 | 2.1528 | 74.9835 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)NCC(COC1=CC=CC=C1CC=C)O |
2,118 | 12.190883 | 12.190883 | 0.369398 | -1.214578 | 0.82543 | 255.229 | 246.157 | 255.053158 | 94 | 0 | 0.323278 | -0.479912 | 0.479912 | 0.323278 | 1 | 1.526316 | 2 | 16.367654 | 9.940067 | 2.330871 | -2.251431 | 2.290961 | -2.427798 | 6.254925 | -0.136874 | 2.401694 | 2.276669 | 684.553426 | 13.56855 | 9.79038 | 9.79038 | 9.092224 | 5.691008 | 5.691008 | 4.299448 | 4.299448 | 3.149195 | 3.149195 | 2.359323 | 2.359323 | -2.69 | 25,539.616481 | 11.403224 | 3.911783 | 1.589355 | 107.605639 | 5.106527 | 6.544756 | 0 | 0 | 11.814359 | 5.969305 | 19.283521 | 0 | 0 | 0 | 24.265468 | 17.518958 | 16.513127 | 0 | 19.490139 | 28.556113 | 0 | 4.89991 | 0 | 0 | 6.544756 | 47.525105 | 0 | 0 | 0 | 0 | 0 | 0 | 34.334858 | 4.794537 | 0 | 20.715977 | 36.398202 | 0 | 10.772448 | 0 | 74.68 | 24.328421 | 14.383612 | 0 | 0 | 16.513127 | 10.286134 | 0 | 24.265468 | 12.132734 | 0 | 5.106527 | 0 | 0 | 35.912084 | 10.193835 | 0.738796 | -2.3318 | 10.276381 | 0 | -0.62263 | 0 | 0.071429 | 19 | 1 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 1 | 5 | 2 | 0 | 0 | 0 | 3 | 1.5204 | 66.9508 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 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 | 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 | C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O |
2,119 | 12.065348 | 12.065348 | 0.051267 | -0.240041 | 0.688509 | 293.282 | 282.194 | 293.080041 | 108 | 0 | 0.250266 | -0.272218 | 0.272218 | 0.250266 | 0.954545 | 1.727273 | 2.545455 | 16.78377 | 10.055541 | 2.200428 | -2.062819 | 2.198435 | -2.257121 | 6.000502 | -0.116578 | 2.780094 | 2.169951 | 1,054.77411 | 15.26722 | 11.392875 | 11.392875 | 10.63103 | 6.744649 | 6.744649 | 5.129326 | 5.129326 | 3.786623 | 3.786623 | 2.80134 | 2.80134 | -2.83 | 166,750.042919 | 12.876582 | 4.587811 | 1.856906 | 123.765943 | 0 | 0 | 0 | 0 | 5.90718 | 0 | 15.209043 | 9.984809 | 0 | 5.226526 | 18.199101 | 29.838573 | 10.4373 | 28.519708 | 15.209043 | 22.86471 | 0 | 0 | 9.984809 | 6.420822 | 5.226526 | 63.61633 | 0 | 0 | 26.378287 | 5.687386 | 0 | 0 | 16.321686 | 4.794537 | 0 | 6.420822 | 52.449379 | 0 | 11.270144 | 0 | 85.49 | 0 | 15.209043 | 0 | 23.241913 | 10.714461 | 21.707444 | 0 | 24.265468 | 18.199101 | 9.984809 | 0 | 0 | 0 | 20.763574 | 21.25129 | 1.696111 | -0.240041 | 12.222693 | 0.139706 | 0 | 0 | 0.0625 | 22 | 2 | 6 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 2 | 6 | 1 | 0 | 0 | 0 | 4 | -0.5864 | 76.938 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2=C3C=C(C=CC3=NC2=C4C=CC=CC4=NC1=O)N(O)O |
2,120 | 12.247341 | 12.247341 | 0.135792 | -4.115388 | 0.51394 | 383.904 | 369.792 | 382.983497 | 122 | 0 | 0.243918 | -0.367098 | 0.367098 | 0.243918 | 1.454545 | 2.136364 | 2.727273 | 35.495694 | 10.275462 | 2.311623 | -2.27874 | 2.333947 | -2.459676 | 7.990771 | 0.566262 | 2.354374 | 2.423016 | 808.116343 | 16.543606 | 11.243774 | 14.449193 | 10.148014 | 5.98787 | 10.550017 | 4.468143 | 9.162505 | 2.7775 | 6.705131 | 1.900758 | 5.209258 | -0.78 | 47,200.484186 | 17.571934 | 6.378637 | 3.755209 | 137.948223 | 5.316789 | 9.790967 | 0 | 20.046582 | 0 | 0 | 0 | 21.974568 | 16.48398 | 6.578936 | 17.67696 | 12.132734 | 11.505707 | 16.875795 | 16.835594 | 49.096793 | 0 | 4.722095 | 5.138974 | 15.956743 | 16.822496 | 29.810323 | 0 | 0 | 15.177857 | 5.687386 | 0 | 23.362825 | 34.507077 | 20.046582 | 0 | 0 | 34.578657 | 5.022633 | 0 | 0 | 118.36 | 31.107841 | 16.835594 | 0 | 15.605503 | 11.505707 | 6.066367 | 17.828252 | 6.07602 | 0 | 16.617819 | 16.739914 | 49.796348 | 7.371009 | -0.633824 | 7.856746 | 0.236438 | 1.149925 | 2.203995 | 1.184642 | 3.586097 | -7.973598 | 0.272727 | 22 | 4 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 6 | 3 | 11 | 5 | 0 | 0 | 0 | 2 | 0.9365 | 88.0794 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl |
2,121 | 4.317778 | 4.317778 | 0.664259 | 0.664259 | 0.70338 | 210.285 | 192.141 | 210.159295 | 84 | 0 | 0.230939 | -0.346748 | 0.346748 | 0.230939 | 0.533333 | 0.733333 | 0.866667 | 15.357284 | 10.6721 | 2.097216 | -2.180968 | 2.138808 | -2.219409 | 5.437639 | 0.885963 | 2.163265 | 3.200818 | 268.632012 | 11.585422 | 10.183282 | 10.183282 | 6.913591 | 4.695743 | 4.695743 | 3.918692 | 3.918692 | 1.8 | 1.8 | 0.943328 | 0.943328 | -1.59 | 1,695.999862 | 11.484571 | 4.288368 | 2.67787 | 90.559501 | 14.699729 | 0 | 0 | 17.845018 | 0 | 0 | 0 | 0 | 14.951936 | 0 | 0 | 0 | 42.286032 | 0 | 0 | 17.845018 | 0 | 14.951936 | 0 | 0 | 56.985761 | 0 | 0 | 0 | 14.699729 | 17.845018 | 0 | 0 | 57.237967 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.39 | 0 | 0 | 0 | 0 | 17.845018 | 0 | 0 | 0 | 56.985761 | 14.951936 | 0 | 0 | 0 | 18.541667 | 0 | 0 | 1.992778 | 0 | 0 | 0 | 11.465556 | 0.666667 | 15 | 0 | 6 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 0 | 6 | 3 | 0 | 0 | 0 | 1 | 0.0696 | 62.808 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C |
2,122 | 9.805556 | 9.805556 | 4.638889 | -4.638889 | 0.381963 | 83.976 | 83.976 | 83.976748 | 24 | 0 | 1.038669 | -0.346223 | 1.038669 | 0.346223 | 1 | 1 | 1 | 27.341641 | 18.640359 | 2.212189 | -1.517743 | 1.798677 | -1.757277 | 6.32884 | 0.53516 | 0.811278 | 2.32379 | 8 | 3.57735 | 1.711244 | 2.865944 | 1.732051 | 0.654654 | 1.963961 | 0.247436 | 0.742307 | 0 | 0 | 0 | 0 | 0.322468 | 3.245112 | 4.322468 | 1.623449 | 39.061391 | 27.053074 | 10.571934 | 0 | 0 | 0 | 0 | 15.527415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.571934 | 15.527415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.571934 | 0 | 0 | 15.527415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.527415 | 10.571934 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29.416667 | -4.638889 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0.8798 | 9.078 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | F[Al](F)F |
2,123 | 13.07117 | 13.07117 | 0.203706 | -0.203706 | 0.409067 | 555.247 | 534.079 | 554.013715 | 156 | 0 | 0.285873 | -0.283357 | 0.285873 | 0.283357 | 1.066667 | 1.766667 | 2.433333 | 126.912704 | 10.062609 | 2.244102 | -2.259728 | 2.326136 | -2.448754 | 14.111918 | 0.074342 | 3.062759 | 1.799817 | 1,075.486742 | 21.250348 | 16.460768 | 20.130124 | 14.435561 | 9.807355 | 11.642033 | 7.325279 | 9.414548 | 5.208584 | 6.465581 | 3.687888 | 4.536019 | -1.61 | 7,664,689.81327 | 21.615577 | 9.258709 | 4.514083 | 199.011313 | 0 | 0 | 5.693928 | 0 | 5.90718 | 0 | 10.220329 | 9.690715 | 5.098682 | 0 | 41.755436 | 72.688086 | 32.809231 | 16.403948 | 4.794537 | 51.69993 | 0 | 20.215189 | 0 | 26.186202 | 13.089513 | 67.337398 | 0 | 16.944766 | 5.425791 | 0 | 0 | 45.79275 | 33.78609 | 0 | 10.493919 | 35.314382 | 42.464569 | 10.045267 | 16.944766 | 0 | 50.16 | 0 | 4.794537 | 0 | 5.90718 | 21.426581 | 46.322169 | 6.420822 | 16.814537 | 42.264485 | 33.115344 | 23.20188 | 2.869503 | 14.851971 | 13.07117 | 7.679257 | 6.677132 | -0.203706 | 13.384261 | 3.37105 | 3.641584 | 0 | 0.272727 | 30 | 1 | 5 | 0 | 1 | 1 | 2 | 1 | 3 | 4 | 1 | 8 | 4 | 0 | 1 | 1 | 4 | 5.88982 | 129.3642 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I |
2,124 | 12.663624 | 12.663624 | 0.045912 | -0.98388 | 0.818824 | 351.446 | 326.246 | 351.183444 | 136 | 0 | 0.335181 | -0.477639 | 0.477639 | 0.335181 | 0.846154 | 1.384615 | 1.961538 | 16.365585 | 9.627361 | 2.367451 | -2.415433 | 2.454158 | -2.337811 | 6.043072 | 0.069646 | 2.590143 | 1.877582 | 863.45614 | 19.11252 | 15.719376 | 15.719376 | 12.098991 | 8.898363 | 8.898363 | 8.364757 | 8.364757 | 5.504728 | 5.504728 | 3.629317 | 3.629317 | -2.62 | 490,863.0892 | 18.179479 | 6.273976 | 3.363782 | 153.799227 | 10.423316 | 0 | 0 | 0 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 33.761316 | 71.19673 | 11.250838 | 5.563451 | 14.695602 | 17.563871 | 0 | 0 | 0 | 51.366573 | 5.316789 | 64.718375 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 16.983012 | 10.829981 | 0 | 72.379472 | 42.464569 | 0 | 0 | 0 | 66.4 | 5.969305 | 9.589074 | 0 | 22.300612 | 11.250838 | 12.841643 | 23.259637 | 12.132734 | 12.132734 | 39.078104 | 5.106527 | 0 | 0 | 23.582011 | 11.799526 | 4.115942 | -1.169014 | 12.14415 | 2.225389 | 8.968663 | 0 | 0.363636 | 26 | 2 | 4 | 1 | 0 | 1 | 2 | 0 | 2 | 2 | 2 | 4 | 3 | 0 | 0 | 0 | 3 | 4.9861 | 103.0825 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C |
2,125 | 11.838277 | 11.838277 | 0.00609 | 0.00609 | 0.183667 | 395.587 | 358.291 | 395.282429 | 158 | 0 | 0.22388 | -0.507964 | 0.507964 | 0.22388 | 0.793103 | 1.310345 | 1.862069 | 16.254705 | 10.161853 | 2.007394 | -2.038561 | 2.138075 | -2.101179 | 5.901704 | -0.115809 | 2.717772 | 1.979016 | 653.790829 | 20.995507 | 17.854733 | 17.854733 | 14.219545 | 10.909078 | 10.909078 | 7.075786 | 7.075786 | 4.383199 | 4.383199 | 2.709665 | 2.709665 | -2.55 | 2,440,178.49563 | 24.487807 | 17.541831 | 15.09381 | 176.477451 | 10.423316 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 68.373541 | 69.21122 | 12.108208 | 0 | 9.901065 | 11.594566 | 0 | 0 | 0 | 71.131953 | 5.316789 | 72.873629 | 0 | 5.749512 | 5.316789 | 5.687386 | 5.749512 | 0 | 11.013707 | 4.794537 | 0 | 71.131953 | 72.873629 | 0 | 0 | 0 | 49.33 | 0 | 9.901065 | 0 | 11.656692 | 12.108208 | 32.104108 | 25.683286 | 24.265468 | 0 | 60.848687 | 0 | 0 | 0 | 11.838277 | 12.053953 | 0.713449 | 0.203801 | 6.516512 | 27.939382 | 2.234626 | 0 | 0.423077 | 29 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 15 | 0 | 0 | 0 | 1 | 7.4764 | 125.1405 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=C(C=C1)O |
2,126 | 11.188448 | 11.188448 | 0.155719 | -3.306913 | 0.518665 | 448.392 | 423.192 | 447.09066 | 154 | 0 | 0.229319 | -0.490651 | 0.490651 | 0.229319 | 1.142857 | 1.821429 | 2.428571 | 35.498263 | 10.134443 | 2.127763 | -2.18367 | 2.22124 | -3.101326 | 7.915202 | -0.88228 | 2.606863 | 1.733884 | 876.002406 | 20.73384 | 15.783365 | 18.111719 | 13.120012 | 8.761226 | 11.408567 | 6.773125 | 9.33598 | 4.0085 | 5.354022 | 2.641787 | 3.526711 | -1.51 | 979,815.527089 | 22.775722 | 10.319332 | 8.242506 | 175.627875 | 14.7433 | 25.005117 | 0 | 10.023291 | 0 | 0 | 4.722095 | 8.417797 | 0 | 0 | 29.268247 | 41.961654 | 12.108208 | 29.893464 | 23.161097 | 38.912557 | 0 | 0 | 0 | 12.524788 | 37.721931 | 58.073288 | 0 | 5.749512 | 14.358868 | 5.687386 | 5.749512 | 23.20188 | 52.628127 | 16.444113 | 0 | 5.563451 | 42.464569 | 10.045267 | 0 | 0 | 80.07 | 16.127258 | 13.524324 | 0 | 6.606882 | 28.026921 | 29.684708 | 0 | 30.331835 | 19.180406 | 4.722095 | 27.938743 | 30.331375 | 11.945131 | 1.161919 | 11.275029 | 1.559409 | 0.56163 | 12.118289 | 1.293338 | 1.52667 | -1.300568 | 0.368421 | 28 | 3 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 9 | 10 | 0 | 0 | 0 | 2 | 1.862 | 113.197 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C[NH+](CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O |
2,127 | 11.186133 | 11.186133 | 0.134886 | -3.309668 | 0.584688 | 447.384 | 423.192 | 446.083384 | 154 | 0 | 0.229319 | -0.490847 | 0.490847 | 0.229319 | 1.142857 | 1.821429 | 2.428571 | 35.498263 | 10.134443 | 2.101925 | -2.206271 | 2.225004 | -2.338246 | 7.915203 | 0.076682 | 2.606863 | 1.733884 | 876.002406 | 20.73384 | 15.730579 | 18.058933 | 13.120012 | 8.633789 | 11.281129 | 6.624137 | 9.186993 | 3.888584 | 5.234106 | 2.54456 | 3.429484 | -1.51 | 979,815.527089 | 22.775722 | 10.319332 | 8.242506 | 175.627875 | 14.7433 | 18.46036 | 0 | 10.023291 | 0 | 0 | 4.722095 | 8.417797 | 0 | 0 | 29.268247 | 55.430148 | 18.776899 | 16.301036 | 18.261187 | 38.912557 | 0 | 4.89991 | 0 | 12.524788 | 37.721931 | 58.073288 | 0 | 5.749512 | 9.458958 | 5.687386 | 5.749512 | 23.20188 | 57.528036 | 16.444113 | 0 | 5.563451 | 42.464569 | 10.045267 | 0 | 0 | 78.87 | 16.127258 | 13.524324 | 0 | 6.606882 | 28.026921 | 24.784799 | 0 | 30.331835 | 24.080316 | 4.722095 | 27.938743 | 30.310079 | 11.93312 | 2.009588 | 11.238133 | 1.53446 | 0.552371 | 12.058341 | 1.216949 | 1.33917 | -1.386656 | 0.368421 | 28 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 2 | 9 | 10 | 0 | 0 | 0 | 2 | 3.2791 | 114.0733 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O |
2,128 | 6.320833 | 6.320833 | 0.300347 | 0.300347 | 0.562066 | 151.253 | 134.117 | 151.1361 | 62 | 0 | 0.016184 | -0.32503 | 0.32503 | 0.016184 | 0.818182 | 1.181818 | 1.454545 | 14.788664 | 9.531931 | 2.481276 | -2.547053 | 2.539193 | -2.552993 | 5.038957 | 0.000365 | 1.787472 | 1.940004 | 150.027586 | 7.474691 | 7.052042 | 7.052042 | 5.234895 | 5.02357 | 5.02357 | 5.279928 | 5.279928 | 4.085604 | 4.085604 | 4.177634 | 4.177634 | -0.04 | 434.355787 | 6.473203 | 1.82009 | 0.868252 | 68.346127 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 56.278648 | 5.538925 | 0 | 0 | 0 | 0 | 0 | 23.487386 | 44.063855 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.538925 | 0 | 17.753718 | 38.52493 | 0 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 0 | 5.538925 | 17.753718 | 38.52493 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 0 | 6.621181 | 3.059028 | 0 | 8.569792 | 0 | 0 | 1 | 11 | 2 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 4 | 0 | 4 | 4 | 1.9139 | 45.0904 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2CC3CC1CC(C2)(C3)N |
2,129 | 12.474516 | 12.474516 | 0.425409 | -0.587731 | 0.272662 | 537.576 | 495.24 | 536.267385 | 198 | 0 | 0.309025 | -0.342179 | 0.342179 | 0.309025 | 0.638889 | 0.972222 | 1.277778 | 35.496786 | 10.142653 | 2.269304 | -2.372048 | 2.220886 | -2.533198 | 6.346555 | -0.936178 | 2.893017 | 1.862268 | 911.519896 | 26.606237 | 22.156723 | 23.668581 | 17.232242 | 12.963376 | 13.719305 | 9.406255 | 10.220655 | 7.5601 | 8.297555 | 4.634717 | 5.025706 | -2.12 | 62,348,874.20002 | 30.10607 | 14.576731 | 8.47831 | 226.296482 | 19.599639 | 13.089513 | 0 | 0 | 0 | 11.814359 | 9.589074 | 0 | 0 | 0 | 59.600082 | 39.827683 | 21.17217 | 52.358051 | 18.555136 | 35.016239 | 0 | 10.633577 | 0 | 40.784462 | 52.358051 | 69.703106 | 0 | 0 | 10.633577 | 0 | 0 | 23.20188 | 73.138472 | 22.678587 | 0 | 38.821852 | 48.530937 | 10.045267 | 0 | 0 | 58.2 | 11.814359 | 9.589074 | 0 | 0 | 13.089513 | 82.496283 | 0 | 0 | 48.530937 | 38.328526 | 23.20188 | 1.556901 | 12.768334 | 24.949032 | 7.13071 | 2.189228 | -1.175462 | 15.741558 | 0 | 16.061921 | 0 | 0.5 | 36 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 8 | 14 | 0 | 0 | 0 | 2 | 4.6392 | 148.7502 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl |
2,130 | 9.468925 | 9.468925 | 0.10358 | -0.10358 | 0.708683 | 378.108 | 359.964 | 375.978587 | 100 | 0 | 0.054101 | -0.39755 | 0.39755 | 0.054101 | 1.222222 | 1.888889 | 2.555556 | 79.919764 | 9.928078 | 2.185959 | -2.262086 | 2.282654 | -2.338238 | 9.108393 | 0.116266 | 2.337111 | 1.938307 | 417.697425 | 13.120956 | 10.125428 | 13.297421 | 8.558551 | 6.208314 | 7.794311 | 4.846759 | 6.616772 | 3.457876 | 4.571801 | 2.318549 | 3.632259 | -0.1 | 11,648.160608 | 14.312083 | 6.369149 | 3.697028 | 124.399249 | 16.156983 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.929944 | 59.309416 | 21.532036 | 11.791353 | 5.106527 | 37.547274 | 0 | 5.316789 | 0 | 44.37385 | 5.733667 | 26.641625 | 0 | 0 | 11.050456 | 5.687386 | 0 | 31.859888 | 17.252335 | 6.544756 | 0 | 31.246738 | 21.078173 | 0 | 0 | 0 | 58.28 | 0 | 5.106527 | 0 | 6.103966 | 6.041841 | 52.42432 | 0 | 0 | 12.132734 | 37.176676 | 5.733667 | 1.951095 | 6.929536 | 0 | 12.989851 | 7.933959 | 0 | 4.491819 | 3.768586 | 0.768487 | 0 | 0.538462 | 18 | 4 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 3 | 5 | 3 | 1 | 0 | 1 | 2 | 3.1869 | 81.3569 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O |
2,131 | 17.427483 | 17.427483 | 0.010987 | -1.997753 | 0.589747 | 502.579 | 467.299 | 502.236682 | 196 | 0 | 0.302566 | -0.45774 | 0.45774 | 0.302566 | 1.222222 | 1.944444 | 2.638889 | 19.147665 | 9.443362 | 2.803917 | -2.623969 | 2.726152 | -2.696143 | 6.009698 | -0.252804 | 3.469321 | 1.435564 | 1,091.456337 | 25.725404 | 21.180081 | 21.180081 | 16.91774 | 13.277255 | 13.277255 | 12.265861 | 12.265861 | 10.691197 | 10.691197 | 9.039068 | 9.039068 | -1.9 | 136,065,412.586992 | 24.437504 | 7.575181 | 2.810738 | 209.963466 | 19.317116 | 0 | 29.447049 | 5.783245 | 0 | 5.969305 | 14.383612 | 4.390415 | 0 | 0 | 18.572862 | 63.518613 | 36.513267 | 12.207933 | 38.091143 | 17.535795 | 0 | 0 | 22.665793 | 101.402639 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 58.514059 | 28.5942 | 22.665793 | 72.137785 | 23.801165 | 0 | 0 | 0 | 99.13 | 58.588929 | 19.490139 | 4.390415 | 23.905218 | 37.677213 | 12.841643 | 19.075777 | 12.999757 | 6.923737 | 0 | 14.210589 | 35.849873 | 0 | 37.546649 | 11.623022 | -4.719663 | -2.798463 | 0 | 7.230894 | 4.517687 | 0 | 0.75 | 36 | 1 | 7 | 5 | 1 | 6 | 0 | 0 | 0 | 7 | 1 | 8 | 3 | 4 | 1 | 5 | 6 | 3.5238 | 125.2658 | 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 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 3 | 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)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6 |
2,132 | 13.268101 | 13.268101 | 0.0622 | -0.173081 | 0.237171 | 412.49 | 384.266 | 412.211055 | 160 | 0 | 0.196176 | -0.395054 | 0.395054 | 0.196176 | 0.6 | 1.033333 | 1.433333 | 16.252895 | 9.819432 | 2.331813 | -2.236969 | 2.359061 | -2.283504 | 6.314421 | 0.097994 | 2.770971 | 1.878468 | 828.701426 | 21.346724 | 16.83188 | 16.83188 | 14.685071 | 10.150058 | 10.150058 | 6.915283 | 6.915283 | 4.887397 | 4.887397 | 3.496672 | 3.496672 | -2.78 | 6,489,536.363849 | 21.917604 | 10.841957 | 4.851774 | 175.243048 | 31.480209 | 0 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 24.265468 | 12.132734 | 61.770214 | 24.340667 | 19.802129 | 22.941262 | 0 | 10.633577 | 0 | 0 | 63.11588 | 58.652008 | 0 | 0 | 21.267154 | 11.374773 | 0 | 0 | 74.261847 | 0 | 0 | 31.84288 | 36.398202 | 0 | 0 | 0 | 122.72 | 0 | 9.589074 | 0 | 24.780254 | 72.897117 | 0 | 0 | 24.265468 | 12.132734 | 21.267154 | 10.213055 | 0 | 0 | 26.536202 | 30.34612 | 2.833334 | -0.346161 | 10.514535 | 0 | 3.449304 | 0 | 0.363636 | 30 | 6 | 8 | 1 | 0 | 1 | 2 | 0 | 2 | 8 | 6 | 8 | 12 | 0 | 0 | 0 | 3 | 0.4496 | 116.6394 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 4 | 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 | 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 | 6 | 0 | C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCNCCO)NCCNCCO |
2,133 | 5.677204 | 5.677204 | 0.532112 | 0.532112 | 0.737516 | 202.237 | 190.141 | 202.097488 | 76 | 0 | 0.246427 | -0.48921 | 0.48921 | 0.246427 | 1.266667 | 2 | 2.666667 | 16.466737 | 10.299395 | 2.108287 | -1.998485 | 2.153801 | -2.342206 | 5.469643 | -0.659582 | 2.307286 | 2.46332 | 456.645143 | 10.673362 | 8.421478 | 8.421478 | 7.308862 | 4.579086 | 4.579086 | 3.077504 | 3.077504 | 2.085927 | 2.085927 | 1.299441 | 1.299441 | -2.1 | 3,719.345697 | 9.454837 | 3.958005 | 1.881129 | 87.924596 | 10.47053 | 11.88423 | 0 | 17.633742 | 0 | 0 | 0 | 0 | 0 | 0 | 18.199101 | 4.681803 | 17.231416 | 7.109798 | 9.418666 | 5.687386 | 0 | 5.098682 | 0 | 0 | 12.843465 | 42.725522 | 0 | 11.436898 | 15.152333 | 5.687386 | 5.749512 | 0 | 12.208479 | 0 | 0 | 0 | 42.725522 | 0 | 5.687386 | 0 | 52.02 | 0 | 0 | 0 | 0 | 11.436898 | 5.687386 | 0 | 24.185288 | 30.331835 | 5.098682 | 10.47053 | 6.838736 | 0 | 0 | 4.168796 | 7.177649 | 0.619308 | 9.781297 | 3.329861 | 0 | 1.584352 | 0.090909 | 15 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 1 | 4 | 2 | 0 | 0 | 0 | 2 | 0.9491 | 56.7334 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C[N+](=NC=C1N)C2=CC=CC=C2 |
2,134 | 12.277709 | 12.277709 | 0.192715 | -0.975917 | 0.647456 | 255.273 | 242.169 | 255.089543 | 96 | 0 | 0.307396 | -0.480985 | 0.480985 | 0.307396 | 1 | 1.684211 | 2.315789 | 16.365203 | 9.976858 | 2.148389 | -2.085443 | 2.209607 | -2.096614 | 6.120336 | -0.135724 | 2.408504 | 2.406405 | 620.542743 | 13.828063 | 10.166969 | 10.166969 | 9.092224 | 5.782338 | 5.782338 | 4.144037 | 4.144037 | 2.818704 | 2.818704 | 1.87313 | 1.87313 | -2.62 | 20,828.745789 | 12.827057 | 5.350652 | 2.796164 | 110.040492 | 10.840195 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 42.464569 | 11.629819 | 16.814289 | 6.420822 | 14.695602 | 17.439937 | 0 | 0 | 0 | 6.420822 | 5.733667 | 65.221291 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 16.859078 | 11.215359 | 0 | 21.484892 | 48.530937 | 0 | 0 | 0 | 80.39 | 5.969305 | 9.589074 | 0 | 17.891453 | 16.690354 | 0 | 0 | 42.464569 | 6.066367 | 0 | 10.840195 | 0 | 0 | 23.009299 | 8.797401 | 7.440947 | -1.179307 | 13.624376 | -0.192715 | 0 | 0 | 0.066667 | 19 | 3 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 2 | 4 | 4 | 0 | 0 | 0 | 2 | 2.1269 | 72.0687 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O |
2,135 | 12.273509 | 12.273509 | 0.225038 | -1.215313 | 0.804086 | 308.337 | 292.209 | 308.116092 | 116 | 0 | 0.340725 | -0.477497 | 0.477497 | 0.340725 | 1.173913 | 1.913043 | 2.565217 | 16.366215 | 10.085932 | 2.147962 | -2.103633 | 2.137535 | -2.192198 | 5.912372 | 0.069458 | 2.556537 | 2.141917 | 930.144717 | 16.396977 | 12.691153 | 12.691153 | 11.096555 | 7.401358 | 7.401358 | 5.299198 | 5.299198 | 3.778201 | 3.778201 | 2.601294 | 2.601294 | -2.95 | 194,419.511264 | 14.965359 | 6.042175 | 2.853987 | 132.396476 | 9.673627 | 11.210629 | 0 | 5.42879 | 0 | 5.969305 | 4.794537 | 9.778516 | 0 | 0 | 30.331835 | 24.619923 | 24.85635 | 5.386224 | 9.901065 | 17.002707 | 0 | 9.551078 | 0 | 19.889315 | 0 | 75.705572 | 0 | 0 | 5.42879 | 0 | 0 | 0 | 20.626911 | 12.965578 | 0 | 28.539105 | 53.45595 | 0 | 11.033401 | 0 | 72.19 | 11.398096 | 9.589074 | 0 | 5.563451 | 23.998979 | 11.257379 | 6.196844 | 16.699834 | 37.255573 | 4.983979 | 5.106527 | 1.703056 | 0 | 28.054082 | 9.49741 | 1.7816 | -1.215313 | 13.385901 | 2.029428 | 2.430502 | 0 | 0.166667 | 23 | 1 | 5 | 0 | 0 | 0 | 1 | 2 | 3 | 4 | 1 | 5 | 4 | 0 | 0 | 0 | 3 | 2.7054 | 87.8843 | 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 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O |
2,136 | 10.864553 | 10.864553 | 0.063786 | -1.439218 | 0.370653 | 206.201 | 196.121 | 206.069142 | 78 | 0 | 0.372014 | -0.475492 | 0.475492 | 0.372014 | 1.266667 | 1.8 | 2.2 | 16.375513 | 10.065358 | 2.112032 | -2.000969 | 2.04542 | -2.151602 | 6.326811 | -0.14829 | 2.179117 | 2.769482 | 409.180607 | 11.422285 | 7.857568 | 7.857568 | 7.002908 | 4.199004 | 4.199004 | 3.015704 | 3.015704 | 1.868157 | 1.868157 | 1.063163 | 1.063163 | -2.17 | 1,908.906587 | 10.907942 | 4.364545 | 2.907009 | 86.033691 | 10.840195 | 5.83562 | 0 | 5.783245 | 0 | 5.969305 | 10.203821 | 4.794537 | 0 | 0 | 24.265468 | 5.563451 | 11.984273 | 0 | 14.695602 | 17.58817 | 5.409284 | 0 | 5.733667 | 6.420822 | 0 | 35.392371 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.694697 | 16.009896 | 5.409284 | 11.126903 | 24.265468 | 0 | 0 | 0 | 104.24 | 11.75255 | 9.589074 | 0 | 12.256441 | 11.126903 | 0 | 0 | 24.265468 | 0 | 0 | 16.249478 | 0 | 0 | 21.13971 | 15.514861 | 6.368808 | -2.358953 | 6.314227 | -0.145319 | 0 | 0 | 0.1 | 15 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 5 | 4 | 0 | 0 | 0 | 1 | 0.16687 | 53.8049 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1CC(=O)C(=O)O)C(=N)N |
2,137 | 12.608569 | 12.608569 | 0.028413 | -5.562126 | 0.049624 | 792.526 | 753.214 | 792.164602 | 288 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.039216 | 1.705882 | 2.352941 | 31.270444 | 9.868615 | 2.500039 | -2.295618 | 2.608856 | -2.461608 | 7.60764 | -0.136606 | 3.56761 | 1.553439 | 1,705.686231 | 38.363232 | 26.950408 | 29.633689 | 23.517094 | 14.689958 | 19.211145 | 11.639183 | 15.874974 | 6.999673 | 10.099385 | 4.43016 | 7.259178 | -2.99 | 34,567,144,578.26425 | 42.422719 | 17.224763 | 12.57969 | 288.000303 | 56.624476 | 36.259886 | 17.692941 | 17.721539 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 13.847474 | 6.420822 | 31.346147 | 19.541084 | 80.484193 | 58.171371 | 0 | 30.152612 | 11.148658 | 63.753706 | 32.036944 | 12.65464 | 0 | 0 | 22.100912 | 5.817863 | 0 | 23.468091 | 117.746418 | 50.697492 | 5.41499 | 39.33784 | 12.65464 | 0 | 11.163878 | 0 | 389.65 | 90.462152 | 57.865458 | 0 | 42.912897 | 6.420822 | 17.22174 | 13.847474 | 0 | 0 | 34.419891 | 25.251692 | 61.780848 | 0 | 85.688281 | 26.102795 | 9.251575 | -2.017541 | 0 | -6.532879 | 0.429552 | -16.369298 | 0.652174 | 51 | 12 | 25 | 0 | 1 | 1 | 0 | 2 | 2 | 18 | 10 | 28 | 20 | 0 | 1 | 1 | 3 | -2.3296 | 168.0615 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCC(=O)N)O |
2,138 | 11.392447 | 11.392447 | 0.054737 | -1.117218 | 0.456992 | 613.915 | 604.843 | 613.769651 | 108 | 0 | 0.337517 | -0.477583 | 0.477583 | 0.337517 | 0.85 | 1.2 | 1.45 | 126.914741 | 10.139492 | 2.246916 | -2.173755 | 2.383252 | -2.174378 | 14.115538 | -0.114562 | 2.29012 | 3.676002 | 573.17118 | 15.610366 | 10.305852 | 16.778347 | 9.162479 | 5.152926 | 8.389173 | 3.734472 | 6.970719 | 2.132874 | 5.369122 | 1.423378 | 5.590371 | -0.18 | 14,015.535062 | 17.870454 | 7.19527 | 3.92924 | 155.420152 | 15.740105 | 0 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 0 | 67.772612 | 13.847474 | 27.648771 | 19.490139 | 96.931049 | 0 | 0 | 0 | 13.847474 | 10.633577 | 16.273998 | 0 | 0 | 10.633577 | 11.374773 | 0 | 67.772612 | 22.890192 | 9.589074 | 10.710547 | 24.205463 | 0 | 0 | 0 | 0 | 95.5 | 5.969305 | 19.490139 | 0 | 17.377811 | 22.085319 | 0 | 13.847474 | 0 | 67.772612 | 10.633577 | 0 | 1.438152 | 5.713593 | 33.917961 | 14.528235 | 0.833007 | -1.742859 | 0 | 0 | 2.671911 | 0 | 0.181818 | 20 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 9 | 3 | 0 | 0 | 0 | 1 | 3.1154 | 100.1597 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I |
2,139 | 10.329741 | 10.329741 | 0.425446 | -3.869314 | 0.344625 | 214.227 | 199.107 | 214.0541 | 74 | 0 | 0.383528 | -0.330425 | 0.383528 | 0.330425 | 1.416667 | 2.083333 | 2.583333 | 32.735824 | 10.417779 | 2.112841 | -2.035609 | 2.490701 | -2.201215 | 8.540803 | 0.39663 | 1.942616 | 3.062398 | 151.628759 | 9.449747 | 6.771022 | 8.481945 | 5.56066 | 3.669179 | 6.872271 | 2.216029 | 6.065236 | 1.095978 | 3.375796 | 0.588792 | 2.049617 | 0.42 | 304.990677 | 12.42 | 6.884882 | 10.42 | 76.011875 | 20.837279 | 0 | 0 | 0 | 0 | 6.797627 | 0 | 4.565048 | 0 | 0 | 0 | 30.892059 | 12.29761 | 0 | 14.351871 | 18.179352 | 0 | 5.316789 | 5.733667 | 6.420822 | 25.387123 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 18.179352 | 35.173946 | 4.565048 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 95.58 | 6.797627 | 4.565048 | 0 | 0 | 30.224091 | 12.965578 | 0 | 0 | 0 | 5.316789 | 15.520491 | 10.329741 | 0.664523 | 16.89328 | 3.014722 | 5.242784 | 0.425446 | 0 | 0.889462 | -1.821069 | 0 | 1 | 12 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 7 | 7 | 0 | 0 | 0 | 0 | -0.2493 | 51.0432 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C(CN)CNCCSP(=O)(O)O |
2,140 | 12.578431 | 12.578431 | 0.010081 | -1.755831 | 0.113064 | 585.608 | 542.264 | 585.285736 | 234 | 0 | 0.2487 | -0.393567 | 0.393567 | 0.2487 | 0.85 | 1.45 | 2.05 | 16.724195 | 9.83074 | 2.522086 | -2.485151 | 2.316643 | -2.692611 | 5.803959 | -0.332238 | 2.923762 | 1.847904 | 815.054271 | 29.886022 | 21.70149 | 21.70149 | 18.851881 | 13.065117 | 13.065117 | 10.334215 | 10.334215 | 7.50894 | 7.50894 | 5.067082 | 5.067082 | -1.17 | 351,840,389.643416 | 33.33353 | 14.335135 | 7.061065 | 229.26454 | 88.051129 | 67.14363 | 12.580053 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 19.3864 | 12.586597 | 18.690564 | 64.594208 | 5.90718 | 0 | 5.316789 | 22.93467 | 110.690849 | 19.696395 | 0 | 0 | 0 | 28.251459 | 0 | 0 | 0 | 164.305 | 23.741989 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 331.94 | 110.363268 | 45.646756 | 0 | 25.931156 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 41.882122 | 22.508988 | 0 | 12.578431 | 84.85157 | 23.078158 | -0.845165 | -3.454383 | -19.81915 | -0.898447 | 0 | 0.954545 | 40 | 17 | 18 | 1 | 2 | 3 | 0 | 0 | 0 | 17 | 13 | 18 | 10 | 1 | 2 | 3 | 3 | -8.4242 | 131.4257 | 0 | 8 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N |
2,141 | 6.666852 | 6.666852 | 0.083142 | -0.083142 | 0.864782 | 322.452 | 296.244 | 322.204513 | 126 | 0 | 0.109891 | -0.398416 | 0.398416 | 0.109891 | 0.958333 | 1.583333 | 2.25 | 16.499053 | 9.966301 | 2.394503 | -2.376335 | 2.390587 | -2.427801 | 5.501076 | -0.042364 | 2.827837 | 1.609571 | 673.247917 | 16.518297 | 14.266793 | 14.266793 | 11.720347 | 8.988565 | 8.988565 | 7.199603 | 7.199603 | 5.764318 | 5.764318 | 4.374061 | 4.374061 | -1.84 | 524,156.635317 | 15.673999 | 6.577182 | 2.941484 | 143.974584 | 15.37044 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.530937 | 44.360777 | 23.334519 | 6.103966 | 4.736863 | 5.687386 | 0 | 4.89991 | 0 | 49.974901 | 12.781339 | 65.724207 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 30.13523 | 4.736863 | 0 | 42.914156 | 54.597304 | 0 | 0 | 0 | 38.49 | 0 | 0 | 0 | 6.103966 | 18.187648 | 24.092481 | 18.405095 | 0 | 24.265468 | 42.279417 | 10.47053 | 6.666852 | 0 | 2.549863 | 0 | 9.333105 | 0 | 19.915416 | 5.101812 | 0 | 2.266285 | 0.428571 | 24 | 2 | 3 | 0 | 2 | 2 | 2 | 0 | 2 | 3 | 1 | 3 | 4 | 0 | 2 | 2 | 4 | 4 | 97.8194 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4N |
2,142 | 11.793751 | 11.793751 | 0.037164 | -3.750707 | 0.473583 | 331.394 | 310.226 | 331.120192 | 124 | 0 | 0.25086 | -0.377748 | 0.377748 | 0.25086 | 1.045455 | 1.636364 | 2.181818 | 32.233116 | 10.189227 | 2.093199 | -2.070781 | 2.079557 | -2.273851 | 7.887597 | 0.051087 | 2.487523 | 2.254208 | 559.543223 | 16.424439 | 12.156232 | 12.972729 | 10.447707 | 6.715153 | 8.261473 | 4.338708 | 5.900131 | 2.611192 | 3.540423 | 1.540091 | 2.055531 | -1.52 | 58,974.197653 | 18.528828 | 9.487612 | 6.961532 | 129.36503 | 20.524182 | 0 | 0 | 10.023291 | 5.90718 | 0 | 4.794537 | 13.556771 | 0 | 0 | 0 | 24.265468 | 18.652964 | 31.323011 | 22.68606 | 15.930471 | 0 | 5.316789 | 10.872641 | 4.895483 | 39.517041 | 29.82892 | 0 | 0 | 16.18943 | 0 | 0 | 0 | 53.842017 | 19.497017 | 0 | 10.357989 | 29.160952 | 0 | 0 | 0 | 133.74 | 10.023291 | 13.212334 | 0 | 10.802663 | 45.080492 | 0 | 24.265468 | 0 | 0 | 5.316789 | 20.346367 | 32.567281 | 0 | 11.756587 | 7.631776 | 5.604987 | -0.315786 | 5.373261 | 0 | 2.549269 | -3.750707 | 0.461538 | 22 | 5 | 8 | 0 | 0 | 0 | 1 | 0 | 1 | 6 | 3 | 9 | 10 | 0 | 0 | 0 | 1 | -0.9443 | 80.8408 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 6 | 0 | C1=CC(=CC=C1C(=O)NCCOCCOCCN)S(=O)(=O)N |
2,143 | 12.079885 | 12.079885 | 0.18563 | -0.581736 | 0.596936 | 232.283 | 216.155 | 232.121178 | 90 | 0 | 0.236704 | -0.398729 | 0.398729 | 0.236704 | 1.294118 | 1.941176 | 2.470588 | 16.171538 | 9.716872 | 2.419541 | -2.344689 | 2.354165 | -2.507116 | 6.029645 | -0.137642 | 2.314044 | 2.400548 | 452.992196 | 12.466255 | 9.824568 | 9.824568 | 8.081353 | 5.786058 | 5.786058 | 4.434969 | 4.434969 | 3.533257 | 3.533257 | 2.368261 | 2.368261 | -1.84 | 7,340.147454 | 11.639732 | 4.201276 | 1.904151 | 100.192964 | 5.733667 | 0 | 0 | 11.814359 | 0 | 0 | 14.905863 | 0 | 0 | 0 | 19.056471 | 30.537829 | 12.108208 | 5.41499 | 9.589074 | 17.501746 | 0 | 5.316789 | 0 | 31.601193 | 5.733667 | 29.82892 | 0 | 0 | 11.050456 | 5.687386 | 0 | 0 | 11.814359 | 15.004065 | 0 | 31.749654 | 24.265468 | 0 | 0 | 0 | 72.19 | 5.41499 | 9.589074 | 0 | 11.814359 | 24.949851 | 5.563451 | 0 | 12.132734 | 19.056471 | 5.316789 | 5.733667 | 0 | 0 | 23.290555 | 2.425097 | 6.664343 | -0.379128 | 7.314802 | 1.636977 | 1.964021 | 0 | 0.384615 | 17 | 3 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 2 | 4 | 2 | 0 | 1 | 1 | 2 | 1.3532 | 65.2071 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N |
2,144 | 4.694444 | 4.694444 | 0.092593 | -0.092593 | 0.13601 | 74.087 | 68.039 | 74.059246 | 30 | 0 | 0.207646 | -0.368632 | 0.368632 | 0.207646 | 1.4 | 1.6 | 1.6 | 15.191037 | 11.121599 | 1.61777 | -1.763882 | 1.306736 | -2.234603 | 5.74654 | 1.212058 | 1.378783 | 3.143197 | 41.60964 | 4.284457 | 2.679264 | 2.679264 | 2.270056 | 1.059156 | 1.059156 | 0.553965 | 0.553965 | 0.149071 | 0.149071 | 0 | 0 | -0.93 | 9.651484 | 4.07 | 1.395733 | 3.07 | 29.624382 | 17.310005 | 0 | 0 | 5.959555 | 0 | 0 | 0 | 0 | 0 | 5.101408 | 0 | 0 | 0 | 0 | 0 | 5.959555 | 0 | 0 | 22.411413 | 0 | 0 | 0 | 0 | 0 | 17.310005 | 0 | 0 | 0 | 5.959555 | 0 | 0 | 0 | 5.101408 | 0 | 0 | 0 | 90.42 | 0 | 0 | 0 | 5.959555 | 0 | 0 | 0 | 0 | 0 | 10.944078 | 11.467335 | 0 | 0 | 0 | 2.861111 | 9.388889 | 4.416667 | 0 | 0 | 0 | 0 | 0 | 5 | 6 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | -1.8665 | 19.9972 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C(=NN)(N)N |
2,145 | 6.575972 | 6.575972 | 0.022662 | 0.022662 | 0.663461 | 187.286 | 170.15 | 187.1361 | 74 | 0 | 0.044365 | -0.321152 | 0.321152 | 0.044365 | 1.214286 | 2.071429 | 3 | 14.793155 | 9.734998 | 2.438618 | -2.363388 | 2.472343 | -2.428661 | 5.397501 | 0.21151 | 2.513905 | 2.100855 | 358.008125 | 9.596012 | 8.499636 | 8.499636 | 6.805478 | 5.678304 | 5.678304 | 4.844343 | 4.844343 | 4.106672 | 4.106672 | 3.326549 | 3.326549 | -0.82 | 3,167.519853 | 8.485285 | 2.833375 | 0.99173 | 85.314226 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37.107112 | 36.307274 | 5.538925 | 0 | 0 | 0 | 0 | 0 | 11.651574 | 37.643033 | 0 | 35.392371 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 0 | 11.959747 | 5.917906 | 36.810189 | 24.265468 | 0 | 0 | 0 | 26.02 | 0 | 0 | 0 | 5.538925 | 5.917906 | 0 | 43.231011 | 0 | 0 | 24.265468 | 5.733667 | 0 | 0 | 0 | 0 | 9.535301 | 0.716343 | 8.756816 | 6.408207 | 0 | 0 | 0.538462 | 14 | 2 | 1 | 2 | 0 | 2 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 3 | 2.5869 | 57.9694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCC2(C(C1)CC3=CC=CC=C32)N |
2,146 | 11.24516 | 11.24516 | 0.385705 | -1.07519 | 0.594058 | 194.19 | 184.11 | 194.069142 | 74 | 0 | 0.322481 | -0.47993 | 0.47993 | 0.322481 | 1.285714 | 1.857143 | 2.357143 | 16.36669 | 10.17152 | 2.05238 | -2.014614 | 2.041468 | -2.28616 | 5.95484 | -0.135327 | 2.150675 | 2.608284 | 345.579629 | 10.552042 | 7.357568 | 7.357568 | 6.592224 | 3.949004 | 3.949004 | 2.698425 | 2.698425 | 1.573044 | 1.573044 | 0.892448 | 0.892448 | -2.04 | 1,264.596671 | 10.043612 | 4.268384 | 2.779865 | 80.53326 | 16.156983 | 6.544756 | 0 | 0 | 5.90718 | 5.969305 | 9.589074 | 0 | 0 | 0 | 0 | 24.265468 | 11.250838 | 0 | 14.695602 | 17.563871 | 0 | 5.316789 | 0 | 0 | 12.278424 | 29.82892 | 0 | 0 | 11.050456 | 5.687386 | 0 | 0 | 23.527769 | 4.794537 | 0 | 10.357989 | 24.265468 | 0 | 0 | 0 | 92.42 | 11.876485 | 9.589074 | 0 | 6.544756 | 11.250838 | 0 | 12.132734 | 12.132734 | 0 | 5.316789 | 10.840195 | 0 | 0 | 21.399622 | 10.557216 | 6.367844 | -1.498894 | 6.226583 | 0 | -0.385705 | 0 | 0.111111 | 14 | 4 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 1 | 0.0832 | 50.8234 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=O)NCC(=O)O)N |
2,147 | 9.753056 | 9.753056 | 0.00625 | -1.025046 | 0.434539 | 119.12 | 110.048 | 119.058243 | 48 | 0 | 0.305523 | -0.481159 | 0.481159 | 0.305523 | 1.75 | 2.25 | 2.375 | 16.368476 | 10.252448 | 2.044703 | -1.997594 | 1.853792 | -2.220987 | 5.667834 | -0.138526 | 1.647869 | 3.236427 | 83.352608 | 6.568914 | 4.37159 | 4.37159 | 3.663902 | 2.264228 | 2.264228 | 1.487388 | 1.487388 | 0.682321 | 0.682321 | 0.284901 | 0.284901 | -0.61 | 42.844591 | 7.39 | 3.3993 | 3.575529 | 46.923958 | 15.946722 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 12.524788 | 15.007592 | 5.969305 | 0 | 0 | 5.733667 | 12.524788 | 6.544756 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 28.831083 | 4.794537 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 83.55 | 12.073272 | 4.794537 | 0 | 12.965578 | 0 | 0 | 0 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 9.753056 | 16.521944 | 4.906991 | -1.025046 | 0 | -1.163194 | 0.00625 | 0 | 0.75 | 8 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 4 | 3 | 0 | 0 | 0 | 0 | -1.2193 | 27.314 | 1 | 1 | 1 | 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(CN)O)C(=O)O |
2,148 | 11.877121 | 11.877121 | 0.050501 | -3.77656 | 0.306025 | 388.446 | 364.254 | 388.141655 | 146 | 0 | 0.25086 | -0.377231 | 0.377231 | 0.25086 | 0.923077 | 1.461538 | 1.961538 | 32.233117 | 10.189226 | 2.093994 | -2.078985 | 2.079694 | -2.32552 | 7.887602 | -0.119504 | 2.617061 | 2.08915 | 677.881954 | 19.416003 | 14.271587 | 15.088084 | 12.341554 | 7.876384 | 9.422704 | 5.10411 | 6.665533 | 3.102967 | 4.032198 | 1.791545 | 2.306985 | -2.05 | 386,916.769537 | 21.991754 | 11.543312 | 8.873434 | 151.806298 | 25.840971 | 0 | 0 | 15.930471 | 5.90718 | 0 | 9.589074 | 13.556771 | 0 | 0 | 0 | 24.265468 | 18.652964 | 37.867768 | 27.480597 | 21.837651 | 0 | 10.633577 | 10.872641 | 4.895483 | 46.061797 | 29.82892 | 0 | 0 | 21.506218 | 0 | 0 | 0 | 66.293954 | 24.291554 | 0 | 10.357989 | 29.160952 | 0 | 0 | 0 | 162.84 | 10.023291 | 18.006871 | 0 | 23.254599 | 45.080492 | 0 | 24.265468 | 0 | 0 | 10.633577 | 20.346367 | 32.807006 | 0 | 22.675373 | 10.197135 | 5.450818 | -0.582085 | 5.30806 | 0 | 2.003586 | -3.77656 | 0.466667 | 26 | 6 | 10 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 4 | 11 | 12 | 0 | 0 | 0 | 1 | -1.8281 | 93.8505 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 7 | 0 | C1=CC(=CC=C1C(=O)NCCOCCOCCNC(=O)CN)S(=O)(=O)N |
2,149 | 11.827967 | 11.827967 | 0.165556 | -0.165556 | 0.753247 | 203.245 | 190.141 | 203.105862 | 78 | 0 | 0.294315 | -0.392731 | 0.392731 | 0.294315 | 1.2 | 1.8 | 2.266667 | 16.143879 | 10.306676 | 2.115721 | -2.066889 | 2.09721 | -2.199508 | 5.440427 | 0.629745 | 2.449744 | 2.749966 | 536.950944 | 10.999636 | 8.766777 | 8.766777 | 7.125898 | 4.721517 | 4.721517 | 3.475197 | 3.475197 | 2.59874 | 2.59874 | 1.58906 | 1.58906 | -1.97 | 3,263.058425 | 9.579886 | 3.309315 | 1.342013 | 87.536999 | 5.733667 | 5.687386 | 0 | 0 | 5.559267 | 0 | 9.47634 | 4.681803 | 0 | 0 | 18.199101 | 19.056471 | 7.047672 | 11.381314 | 0 | 5.687386 | 0 | 9.363606 | 7.047672 | 6.923737 | 5.733667 | 46.379567 | 0 | 5.687386 | 11.292934 | 5.687386 | 0 | 0 | 9.363606 | 7.047672 | 6.923737 | 5.693928 | 35.126373 | 0 | 5.687386 | 0 | 52.95 | 0 | 4.794537 | 0 | 5.559267 | 5.687386 | 11.381314 | 0 | 9.363606 | 44.303245 | 0 | 5.733667 | 3.31713 | 0 | 11.827967 | 0 | 7.433166 | 0 | 9.43933 | 0 | 1.829537 | 1.819537 | 0.181818 | 15 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 4 | 1 | 0 | 0 | 0 | 2 | 1.06662 | 60.1594 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N |
2,150 | 11.77898 | 11.77898 | 0.051697 | -5.047092 | 0.228448 | 442.218 | 426.09 | 442.040314 | 156 | 0 | 0.479972 | -0.387419 | 0.479972 | 0.387419 | 1.321429 | 2 | 2.642857 | 31.266642 | 10.128441 | 2.454352 | -2.176891 | 2.556188 | -2.332907 | 7.620857 | -0.050137 | 3.06068 | 1.790051 | 1,033.362664 | 20.853007 | 13.722971 | 15.511825 | 12.877629 | 7.417619 | 10.559758 | 5.732627 | 8.709382 | 3.698269 | 5.93499 | 2.581645 | 4.288231 | -1.71 | 1,122,914.608335 | 21.009821 | 7.274434 | 4.309961 | 154.437658 | 35.454387 | 23.959076 | 11.744602 | 5.948339 | 0 | 21.128452 | 13.885384 | 19.618249 | 9.29461 | 0 | 0 | 0 | 0 | 12.934202 | 42.701216 | 32.681403 | 0 | 19.519035 | 5.504174 | 24.5398 | 12.340549 | 16.681124 | 0 | 0 | 16.797108 | 5.948339 | 0 | 15.569186 | 64.437694 | 22.701338 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 258.36 | 52.275135 | 29.0311 | 0 | 17.112217 | 0 | 6.32732 | 4.5671 | 0 | 0 | 29.290488 | 15.363942 | 37.285028 | 0 | 39.768869 | 20.326921 | 9.318407 | -0.221524 | 0 | -4.69019 | -0.81017 | -9.86623 | 0.5 | 28 | 9 | 16 | 0 | 1 | 1 | 0 | 2 | 2 | 12 | 7 | 18 | 6 | 0 | 1 | 1 | 3 | -2.4863 | 89.3597 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)NC(=NC2=O)N |
2,151 | 11.440787 | 11.440787 | 0.351296 | -0.370741 | 0.562472 | 180.167 | 172.103 | 180.064725 | 68 | 0 | 0.331703 | -0.338721 | 0.338721 | 0.331703 | 1.307692 | 2 | 2.692308 | 16.161184 | 10.505096 | 2.083514 | -2.003356 | 1.96801 | -2.364666 | 5.680269 | 0.708528 | 2.594316 | 3.211854 | 574.170559 | 9.585422 | 7.235488 | 7.235488 | 6.125898 | 3.717583 | 3.717583 | 2.806904 | 2.806904 | 2.029396 | 2.029396 | 1.268923 | 1.268923 | -1.85 | 1,349.044351 | 7.78134 | 2.317238 | 0.850794 | 72.454043 | 4.983979 | 5.516701 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 0 | 0 | 14.095344 | 6.32732 | 0 | 11.163878 | 0 | 19.102156 | 14.095344 | 0 | 0 | 27.165405 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 19.102156 | 14.095344 | 0 | 0 | 15.916394 | 0 | 11.163878 | 0 | 72.68 | 0 | 9.589074 | 0 | 11.24901 | 11.163878 | 4.5671 | 17.942092 | 7.047672 | 0 | 9.967957 | 0 | 2.368796 | 0 | 29.381759 | 0 | 0.011944 | 0 | 0 | 1.394352 | 0 | 3.009815 | 0.285714 | 13 | 1 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 1 | 6 | 0 | 0 | 0 | 0 | 2 | -1.0397 | 46.5757 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
2,152 | 12.282058 | 12.282058 | 0.010058 | -1.302681 | 0.263419 | 440.42 | 420.26 | 440.155666 | 166 | 0 | 0.325721 | -0.481229 | 0.481229 | 0.325721 | 1.03125 | 1.75 | 2.40625 | 16.371403 | 10.106597 | 2.211647 | -2.13631 | 2.157978 | -2.406199 | 5.965122 | -0.140088 | 2.747642 | 1.615713 | 1,168.341833 | 23.250348 | 16.648149 | 16.648149 | 15.223254 | 9.366684 | 9.366684 | 6.728202 | 6.728202 | 4.372162 | 4.372162 | 2.766797 | 2.766797 | -4.55 | 10,533,591.215823 | 22.142319 | 9.507052 | 5.530374 | 180.455888 | 32.313967 | 6.041841 | 16.981741 | 5.948339 | 5.90718 | 11.938611 | 9.589074 | 14.762494 | 9.967957 | 0 | 0 | 30.68629 | 17.671659 | 18.435528 | 24.596666 | 46.463257 | 0 | 25.252703 | 0 | 25.42824 | 16.784124 | 41.719691 | 0 | 0 | 22.100912 | 17.453588 | 0 | 0 | 54.0366 | 16.133831 | 0 | 28.89356 | 30.462312 | 0 | 11.163878 | 0 | 219.33 | 23.887631 | 14.383612 | 0 | 35.818474 | 23.442771 | 0 | 18.329578 | 12.132734 | 0 | 30.569491 | 21.68039 | 0 | 0 | 50.495234 | 23.280425 | 13.436838 | -2.930502 | 4.987166 | 0.930664 | 0.300175 | 0 | 0.210526 | 32 | 8 | 13 | 0 | 0 | 0 | 1 | 2 | 3 | 10 | 6 | 13 | 9 | 0 | 0 | 0 | 3 | 0.2441 | 113.4813 | 2 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N |
2,153 | 5.185185 | 5.185185 | 0.634259 | 0.634259 | 0.521525 | 100.146 | 96.114 | 100.009519 | 32 | 0 | 0.179423 | -0.375119 | 0.375119 | 0.179423 | 1.833333 | 2.666667 | 2.833333 | 32.133489 | 11.009392 | 1.762668 | -1.670735 | 2.018601 | -1.768827 | 7.129142 | 1.427547 | 1.863826 | 3.049648 | 112.353618 | 4.405777 | 3.087513 | 3.904009 | 2.893847 | 1.543641 | 2.423293 | 0.870342 | 1.796486 | 0.451421 | 1.056121 | 0.234462 | 0.61732 | -0.57 | 33.548875 | 3.614162 | 1.260579 | 0.489874 | 39.631305 | 5.733667 | 0 | 5.131558 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 11.336786 | 0 | 0 | 11.576906 | 0 | 0 | 16.468344 | 0 | 4.983979 | 0 | 0 | 5.733667 | 11.576906 | 0 | 0 | 5.733667 | 5.131558 | 0 | 11.336786 | 4.983979 | 0 | 0 | 0 | 11.576906 | 0 | 0 | 0 | 38.91 | 0 | 0 | 0 | 0 | 5.131558 | 0 | 11.336786 | 6.196844 | 5.380063 | 4.983979 | 5.733667 | 0 | 1.444444 | 3.712963 | 2.476852 | 5.185185 | 0 | 0 | 1.680556 | 0 | 0 | 0 | 6 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0.7253 | 26.5264 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C1=CSC(=N1)N |
2,154 | 13.591365 | 13.591365 | 0.019464 | 0.019464 | 0.220759 | 646.327 | 616.087 | 646.030966 | 166 | 0 | 0.19675 | -0.485491 | 0.485491 | 0.19675 | 1.064516 | 1.741935 | 2.387097 | 126.913723 | 9.980848 | 2.230738 | -2.167929 | 2.32971 | -3.115044 | 14.113721 | -0.895941 | 3.140422 | 1.888865 | 1,017.418295 | 22.380104 | 18.394523 | 22.709519 | 14.993932 | 11.000721 | 13.158219 | 7.65366 | 9.978042 | 5.615334 | 7.217923 | 3.73264 | 5.812161 | -1.13 | 10,080,001.273738 | 24.511205 | 11.651597 | 5.815186 | 211.537432 | 14.053924 | 30.244418 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 31.54366 | 83.649138 | 17.370497 | 25.793329 | 18.848461 | 61.934231 | 0 | 0 | 0 | 40.033676 | 26.241151 | 60.425717 | 0 | 5.749512 | 9.636773 | 0 | 5.749512 | 45.181741 | 32.024396 | 6.420822 | 7.140365 | 55.294542 | 40.815353 | 0 | 10.969244 | 0 | 43.88 | 0 | 4.794537 | 0 | 5.783245 | 17.733785 | 68.516102 | 4.89991 | 0 | 36.398202 | 65.952953 | 9.154014 | 14.10831 | 4.551263 | 15.108271 | 0.894578 | 2.16155 | 1.679792 | 11.697036 | 2.826896 | 10.37897 | 0 | 0.4 | 31 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 1 | 6 | 11 | 0 | 0 | 0 | 3 | 5.5191 | 142.5412 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I |
2,155 | 13.588032 | 13.588032 | 0.015348 | 0.015348 | 0.167647 | 645.319 | 616.087 | 645.02369 | 166 | 0 | 0.19675 | -0.490031 | 0.490031 | 0.19675 | 1.064516 | 1.741935 | 2.387097 | 126.913723 | 9.980848 | 2.230023 | -2.18779 | 2.330554 | -2.2768 | 14.113721 | 0.10332 | 3.140422 | 1.888865 | 1,017.418295 | 22.380104 | 18.341736 | 22.656733 | 14.993932 | 10.888744 | 13.046242 | 7.473436 | 9.797818 | 5.461661 | 7.064249 | 3.648295 | 5.727817 | -1.13 | 10,080,001.273738 | 24.511205 | 11.651597 | 5.815186 | 211.537432 | 14.053924 | 23.699661 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 45.391134 | 82.891177 | 23.915254 | 12.703816 | 13.948551 | 61.934231 | 0 | 4.89991 | 0 | 40.033676 | 26.241151 | 60.425717 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 45.181741 | 36.924306 | 6.420822 | 7.140365 | 55.294542 | 40.815353 | 0 | 10.969244 | 0 | 42.68 | 0 | 4.794537 | 0 | 5.783245 | 17.733785 | 68.516102 | 0 | 0 | 36.398202 | 70.852863 | 9.154014 | 14.066644 | 4.537658 | 15.920838 | 0.891823 | 2.150694 | 1.659589 | 11.675471 | 2.820908 | 10.016377 | 0 | 0.4 | 31 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 0 | 6 | 11 | 0 | 0 | 0 | 3 | 6.9362 | 143.4175 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I |
2,156 | 9.883795 | 9.883795 | 0.383744 | -1.009481 | 0.616812 | 305.371 | 278.155 | 305.183838 | 124 | 0 | 0.189885 | -0.393579 | 0.393579 | 0.189885 | 1.285714 | 2 | 2.619048 | 16.843798 | 10.061946 | 2.563914 | -2.276399 | 2.391169 | -2.438724 | 4.963421 | -0.230934 | 2.85738 | 1.94309 | 337.425922 | 15.620956 | 13.189812 | 13.189812 | 9.837336 | 7.402098 | 7.402098 | 6.311394 | 6.311394 | 3.65323 | 3.65323 | 2.70765 | 2.70765 | -0.28 | 45,732.373373 | 17.079845 | 6.868347 | 4.130129 | 125.274318 | 34.060416 | 24.415866 | 12.077138 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40.908396 | 6.606882 | 6.606882 | 29.160507 | 0 | 0 | 4.89991 | 0 | 56.761299 | 33.853864 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 85.459832 | 18.947452 | 0 | 20.268296 | 0 | 0 | 0 | 0 | 80.62 | 30.389037 | 5.106527 | 0 | 12.710848 | 6.606882 | 12.965578 | 0 | 0 | 27.942818 | 4.89991 | 24.053979 | 23.000177 | 0 | 2.079024 | 19.033196 | 0 | -0.726472 | 0 | -2.171767 | 4.695621 | 4.006887 | 1 | 21 | 2 | 7 | 0 | 2 | 2 | 0 | 0 | 0 | 7 | 2 | 7 | 7 | 0 | 2 | 2 | 2 | -0.4471 | 74.7016 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C |
2,157 | 12.609649 | 12.609649 | 0.030555 | -3.521975 | 0.702317 | 369.487 | 342.271 | 369.172227 | 140 | 0 | 0.254647 | -0.495842 | 0.495842 | 0.254647 | 1.4 | 2.12 | 2.72 | 32.227873 | 10.126662 | 2.252824 | -2.228088 | 2.290642 | -2.396906 | 7.911293 | 0.093789 | 3.060799 | 2.241239 | 733.653662 | 18.61252 | 15.040497 | 15.856993 | 11.834066 | 8.560923 | 10.213188 | 6.128408 | 8.37508 | 4.695141 | 6.478895 | 3.195197 | 4.221653 | -1.8 | 372,275.741713 | 19.523748 | 8.05266 | 4.243965 | 148.989987 | 15.787319 | 5.749512 | 9.837253 | 0 | 5.90718 | 0 | 9.694447 | 8.417797 | 0 | 0 | 13.847474 | 31.997523 | 18.652964 | 29.008972 | 17.949197 | 21.431819 | 0 | 10.216698 | 0 | 37.626442 | 38.230588 | 17.696186 | 0 | 5.749512 | 15.787319 | 5.687386 | 5.749512 | 0 | 57.763648 | 9.837253 | 0 | 37.047106 | 17.028218 | 0 | 0 | 0 | 101.73 | 9.837253 | 13.212334 | 0 | 33.555866 | 12.586597 | 25.931156 | 26.166269 | 0 | 0 | 17.140436 | 10.47053 | 29.588389 | 0 | 14.905944 | 2.899815 | 6.11113 | -0.172068 | 3.020843 | 2.167577 | 6.15775 | -2.096047 | 0.588235 | 25 | 3 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 6 | 2 | 8 | 7 | 0 | 1 | 1 | 2 | 1.2851 | 97.7354 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC |
2,158 | 2.41963 | 2.41963 | 1.088296 | 1.088296 | 0.813678 | 277.411 | 254.227 | 277.18305 | 108 | 0 | 0.001014 | -0.309092 | 0.309092 | 0.001014 | 0.857143 | 1.380952 | 1.904762 | 15.044066 | 9.930624 | 2.16318 | -2.129335 | 2.33058 | -2.116618 | 5.834087 | 0.417087 | 2.650349 | 2.06595 | 602.89292 | 14.65649 | 12.971793 | 12.971793 | 10.25402 | 7.769386 | 7.769386 | 6.024044 | 6.024044 | 4.203521 | 4.203521 | 3.103552 | 3.103552 | -1.86 | 89,136.522508 | 14.0931 | 6.275955 | 3.084627 | 127.472434 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 54.606957 | 61.184719 | 6.544756 | 0 | 0 | 5.573105 | 0 | 4.89991 | 0 | 19.262465 | 20.6401 | 76.860763 | 0 | 0 | 0 | 0 | 0 | 0 | 25.54001 | 12.841643 | 0 | 28.674628 | 54.606957 | 0 | 5.573105 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 25.807221 | 27.82691 | 0 | 0 | 73.60221 | 0 | 0 | 0 | 2.241638 | 0 | 7.206082 | 0 | 17.747498 | 5.782146 | 1.091105 | 4.264865 | 0.3 | 21 | 0 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 1 | 0 | 1 | 3 | 0 | 0 | 0 | 3 | 4.1686 | 90.542 | 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 | 2 | 0 | 0 | 0 | 2 | 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 | CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 |
2,159 | 12.615159 | 12.615159 | 0.039164 | -1.233955 | 0.704422 | 298.298 | 284.186 | 298.095357 | 112 | 0 | 0.338985 | -0.47754 | 0.47754 | 0.338985 | 1.272727 | 2 | 2.636364 | 16.366479 | 10.007006 | 2.160188 | -2.074593 | 2.235782 | -2.094532 | 5.979955 | 0.069764 | 2.457249 | 2.425992 | 973.189613 | 16.016143 | 12.083274 | 12.083274 | 10.379918 | 6.784752 | 6.784752 | 5.42052 | 5.42052 | 3.613611 | 3.613611 | 2.344031 | 2.344031 | -2.89 | 88,207.880924 | 14.064397 | 4.836154 | 2.088579 | 124.736134 | 15.257346 | 16.964334 | 0 | 11.142287 | 0 | 5.969305 | 4.794537 | 4.794537 | 4.983979 | 0 | 19.913841 | 29.680459 | 0 | 10.772448 | 14.318216 | 33.856133 | 0 | 4.983979 | 0 | 19.76538 | 5.733667 | 45.615699 | 0 | 0 | 11.162458 | 5.817863 | 0 | 0 | 16.059811 | 0 | 0 | 35.686821 | 33.477156 | 0 | 22.068965 | 0 | 106.42 | 5.969305 | 9.589074 | 0 | 33.827732 | 10.969244 | 5.563451 | 6.066367 | 12.132734 | 19.913841 | 4.983979 | 15.257346 | 5.593266 | 0 | 27.641902 | 9.608916 | 6.511111 | -1.150695 | 6.583953 | 0 | 4.044881 | 0 | 0.1875 | 22 | 3 | 6 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 2 | 6 | 2 | 0 | 0 | 0 | 3 | 2.745 | 83.2457 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N |
2,160 | 12.881264 | 12.881264 | 0.109219 | -0.75192 | 0.502326 | 408.882 | 383.682 | 408.1452 | 152 | 0 | 0.336345 | -0.46558 | 0.46558 | 0.336345 | 1.214286 | 1.928571 | 2.535714 | 35.495692 | 9.799283 | 2.391178 | -2.313149 | 2.413419 | -2.346367 | 6.312473 | -0.138689 | 2.673674 | 2.673625 | 803.540714 | 20.681434 | 16.211735 | 16.967664 | 13.455126 | 8.942037 | 9.320001 | 6.063742 | 6.470942 | 4.270333 | 4.614539 | 3.118486 | 3.363328 | -2.35 | 1,412,967.224044 | 21.944556 | 10.264345 | 4.729428 | 169.012254 | 25.261045 | 0 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 29.800041 | 25.477293 | 17.264429 | 49.691598 | 23.799663 | 23.53955 | 0 | 5.316789 | 5.733667 | 19.76538 | 33.4752 | 57.391841 | 0 | 0 | 11.050456 | 0 | 0 | 11.60094 | 45.41381 | 23.799663 | 0 | 25.328832 | 46.805756 | 5.022633 | 0 | 0 | 99.88 | 17.856517 | 9.589074 | 0 | 18.786868 | 40.704906 | 0 | 7.109798 | 38.112943 | 0 | 5.316789 | 31.545196 | 15.783557 | 6.422443 | 25.460964 | 3.521579 | 7.700858 | -1.864127 | 7.045455 | 0 | 4.415479 | 1.29157 | 0.4 | 28 | 3 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 7 | 2 | 8 | 8 | 0 | 0 | 0 | 2 | 2.2663 | 105.5771 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN |
2,161 | 11.767878 | 11.767878 | 0.376157 | -1.126806 | 0.76883 | 225.268 | 208.132 | 225.124466 | 90 | 0 | 0.346186 | -0.860816 | 0.860816 | 0.346186 | 1.4375 | 2.0625 | 2.5 | 16.27606 | 9.768836 | 2.403443 | -2.379867 | 2.317758 | -2.557889 | 6.152757 | -0.231272 | 2.165635 | 2.960479 | 336.121377 | 12.344935 | 9.870629 | 9.870629 | 7.419557 | 5.536748 | 5.536748 | 4.544415 | 4.544415 | 3.019602 | 3.019602 | 1.785166 | 1.785166 | -1.39 | 2,611.755342 | 12.678446 | 4.634243 | 2.229701 | 94.945304 | 5.106527 | 0 | 0 | 5.90718 | 0 | 6.031115 | 10.111326 | 9.786942 | 0 | 0 | 20.771212 | 31.078116 | 0 | 5.41499 | 14.695602 | 17.83604 | 0 | 5.316789 | 16.325301 | 40.033676 | 0 | 0 | 0 | 0 | 10.423316 | 4.794537 | 0 | 0 | 17.83604 | 4.794537 | 11.332897 | 40.033676 | 4.992405 | 0 | 0 | 0 | 81.59 | 23.25103 | 14.695602 | 0 | 0 | 18.759549 | 6.420822 | 0 | 6.923737 | 13.847474 | 10.309193 | 0 | 0 | 0 | 25.999886 | 13.842221 | -1.126806 | -0.688238 | -0.843869 | 1.58382 | 5.816318 | 0 | 0.727273 | 16 | 1 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 5 | 4 | 0 | 0 | 0 | 1 | 0.8276 | 57.7697 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CCC1(C(=O)NC(=O)N=C1[O-])CCC(C)C |
2,162 | 11.787878 | 11.787878 | 0.407407 | -1.07125 | 0.706784 | 226.276 | 208.132 | 226.131742 | 90 | 0 | 0.327632 | -0.276823 | 0.327632 | 0.276823 | 1.125 | 1.625 | 2 | 16.197541 | 9.761311 | 2.477714 | -2.329304 | 2.316494 | -2.61755 | 6.186184 | -0.144922 | 2.165635 | 2.871702 | 303.191365 | 12.344935 | 9.923415 | 9.923415 | 7.419557 | 5.589535 | 5.589535 | 4.605555 | 4.605555 | 3.075433 | 3.075433 | 1.839898 | 1.839898 | -1.39 | 2,611.755342 | 12.678446 | 4.634243 | 2.229701 | 94.967132 | 0 | 5.41499 | 0 | 11.814359 | 0 | 6.031115 | 20.222652 | 4.794537 | 0 | 0 | 20.771212 | 25.180371 | 0 | 0 | 14.383612 | 17.845474 | 0 | 10.633577 | 11.332897 | 40.033676 | 0 | 0 | 0 | 0 | 10.633577 | 4.794537 | 0 | 0 | 17.845474 | 9.589074 | 11.332897 | 40.033676 | 0 | 0 | 0 | 0 | 75.27 | 23.260464 | 14.383612 | 0 | 0 | 18.759549 | 6.420822 | 0 | 6.923737 | 13.847474 | 10.633577 | 0 | 0 | 0 | 34.537596 | 4.330909 | -1.07125 | -0.518099 | -0.718869 | 1.66632 | 5.856727 | 0 | 0.727273 | 16 | 2 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 5 | 4 | 0 | 1 | 1 | 1 | 1.185 | 58.4774 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CCC1(C(=O)NC(=O)NC1=O)CCC(C)C |
2,163 | 10.164167 | 10.164167 | 0.32298 | 0.32298 | 0.598026 | 355.869 | 333.693 | 355.14514 | 130 | 0 | 0.119724 | -0.507621 | 0.507621 | 0.119724 | 1.08 | 1.88 | 2.64 | 35.495692 | 10.116031 | 2.086139 | -2.192692 | 2.292457 | -2.216912 | 6.309009 | 0.290661 | 2.616766 | 1.907886 | 877.944307 | 17.81119 | 14.459728 | 15.215657 | 12.100887 | 8.458921 | 8.836886 | 5.949865 | 6.386301 | 4.351653 | 4.58675 | 2.863773 | 3.030116 | -2.3 | 512,300.024255 | 17.520699 | 7.722208 | 4.032365 | 152.621716 | 10.423316 | 5.749512 | 0 | 0 | 0 | 0 | 9.883888 | 0 | 0 | 0 | 25.448414 | 55.554082 | 40.088682 | 5.516701 | 5.106527 | 33.878637 | 0 | 9.883888 | 0 | 20.392231 | 18.406301 | 59.247498 | 0 | 5.749512 | 5.316789 | 11.374773 | 5.749512 | 11.60094 | 28.079928 | 6.544756 | 0 | 19.410926 | 48.661413 | 5.022633 | 10.902925 | 0 | 48.39 | 0 | 5.106527 | 0 | 0 | 10.772145 | 47.475418 | 0 | 12.263211 | 36.398202 | 29.048151 | 11.60094 | 0 | 6.052453 | 6.632935 | 15.269312 | 3.651204 | 0.32298 | 13.22415 | 1.762123 | 6.86262 | 0 | 0.25 | 25 | 2 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 5 | 6 | 0 | 0 | 0 | 3 | 5.1792 | 104.7675 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O |
2,164 | 10.362501 | 10.362501 | 0.303987 | 0.303987 | 0.639285 | 355.869 | 333.693 | 355.14514 | 130 | 0 | 0.121645 | -0.507543 | 0.507543 | 0.121645 | 1.08 | 1.88 | 2.6 | 35.495692 | 10.120225 | 2.082725 | -2.18894 | 2.294765 | -2.216152 | 6.30901 | 0.290636 | 2.609044 | 1.853205 | 877.944307 | 17.81119 | 14.459728 | 15.215657 | 12.100887 | 8.458921 | 8.836886 | 5.949865 | 6.386301 | 4.357456 | 4.592553 | 2.849176 | 3.015519 | -2.3 | 508,293.984135 | 17.520699 | 7.722208 | 4.032365 | 152.621716 | 10.423316 | 5.749512 | 0 | 0 | 0 | 0 | 9.883888 | 0 | 0 | 0 | 31.514781 | 43.421348 | 46.155049 | 5.516701 | 5.106527 | 33.878637 | 0 | 9.883888 | 0 | 20.392231 | 18.406301 | 59.247498 | 0 | 5.749512 | 5.316789 | 11.374773 | 5.749512 | 11.60094 | 28.079928 | 6.544756 | 0 | 19.410926 | 48.661413 | 5.022633 | 10.902925 | 0 | 48.39 | 0 | 5.106527 | 0 | 0 | 10.772145 | 47.475418 | 0 | 12.263211 | 36.398202 | 29.048151 | 11.60094 | 0 | 6.037311 | 6.614235 | 15.368891 | 3.528982 | 0.303987 | 13.268656 | 1.74563 | 6.910086 | 0 | 0.25 | 25 | 2 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 5 | 6 | 0 | 0 | 0 | 3 | 5.1792 | 104.7675 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O |
2,165 | 13.842495 | 13.842495 | 0.046376 | -1.599352 | 0.096941 | 710.854 | 664.486 | 710.309783 | 270 | 0 | 0.407829 | -0.481162 | 0.481162 | 0.407829 | 0.84 | 1.44 | 2.08 | 32.166366 | 10.030174 | 2.329704 | -2.271726 | 2.200464 | -2.586823 | 7.981008 | -0.141026 | 3.476227 | 1.823172 | 1,646.059155 | 36.84636 | 28.616095 | 29.432591 | 23.721585 | 16.221297 | 17.615144 | 12.418262 | 13.40386 | 8.125902 | 8.769853 | 5.002418 | 5.473823 | -5.05 | 47,213,762,045.48933 | 39.389118 | 18.640417 | 12.126147 | 294.582468 | 41.828191 | 29.768414 | 0 | 23.628719 | 0 | 12.062545 | 23.972686 | 4.794537 | 11.761885 | 0 | 55.454674 | 55.89101 | 29.941412 | 6.420822 | 38.610613 | 58.356074 | 0 | 26.251133 | 5.733667 | 82.643734 | 12.008623 | 71.92105 | 0 | 0 | 27.000822 | 4.794537 | 0 | 11.761885 | 87.558807 | 41.551192 | 0 | 51.160579 | 60.794147 | 0 | 10.902925 | 0 | 221.81 | 71.8805 | 33.87375 | 0 | 19.262465 | 17.737127 | 16.466376 | 11.761885 | 56.631922 | 31.189205 | 26.251133 | 10.47053 | 5.540061 | 1.405913 | 80.77722 | 20.605825 | 6.993158 | -4.266333 | 11.046867 | 2.651449 | 5.329174 | 0 | 0.428571 | 50 | 8 | 14 | 0 | 0 | 0 | 2 | 1 | 3 | 8 | 7 | 15 | 19 | 0 | 0 | 0 | 3 | 2.404 | 190.1617 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 5 | 0 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N |
2,166 | 5.830173 | 5.830173 | 0.281968 | 0.281968 | 0.756251 | 317.517 | 282.237 | 317.271865 | 130 | 0 | 0.06777 | -0.372905 | 0.372905 | 0.06777 | 1.130435 | 1.695652 | 2.217391 | 16.501323 | 9.815308 | 2.231123 | -2.362597 | 2.267698 | -2.465186 | 5.278423 | -0.070847 | 2.461626 | 1.887042 | 469.119866 | 17.035169 | 15.932448 | 15.932448 | 10.796862 | 9.270713 | 9.270713 | 8.219516 | 8.219516 | 5.268563 | 5.268563 | 3.637292 | 3.637292 | -0.86 | 100,345.706075 | 18.478251 | 7.807624 | 5.32387 | 142.773083 | 4.736863 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 51.960417 | 49.148917 | 19.634269 | 12.207933 | 4.736863 | 0 | 0 | 4.89991 | 5.917906 | 72.00699 | 19.634269 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 36.742112 | 16.572675 | 5.917906 | 59.090148 | 24.265468 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 5.41499 | 18.125839 | 19.510334 | 24.092481 | 0 | 0 | 70.707801 | 4.736863 | 5.830173 | 0 | 2.567523 | 0 | 3.193766 | 0.678273 | 9.302071 | 3.061427 | 16.9501 | 0 | 0.714286 | 23 | 0 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 6 | 0 | 1 | 1 | 2 | 4.662 | 99.076 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C |
2,167 | 11.568518 | 11.568518 | 0.021811 | -3.819289 | 0.566537 | 380.466 | 356.274 | 380.140593 | 142 | 0 | 0.237821 | -0.49287 | 0.49287 | 0.237821 | 1.192308 | 1.884615 | 2.538462 | 32.233117 | 10.076567 | 2.151139 | -2.14771 | 2.250975 | -2.261301 | 7.888146 | 0.171151 | 2.605933 | 1.847132 | 839.225139 | 19.15649 | 14.805928 | 15.622424 | 12.324717 | 8.105945 | 9.652264 | 5.789186 | 7.319031 | 3.846666 | 4.899543 | 2.458308 | 3.275483 | -2.13 | 484,812.986001 | 20.185206 | 8.996215 | 5.433601 | 153.350003 | 19.897042 | 6.606882 | 11.499024 | 10.023291 | 0 | 0 | 0 | 13.556771 | 0 | 0 | 24.265468 | 36.249741 | 13.089513 | 18.109247 | 22.99805 | 10.023291 | 0 | 5.316789 | 5.138974 | 17.923187 | 26.806192 | 53.591472 | 0 | 11.499024 | 19.929488 | 0 | 11.499024 | 0 | 40.330517 | 10.023291 | 6.923737 | 17.230869 | 47.360053 | 0 | 0 | 0 | 110.88 | 16.127258 | 13.524324 | 0 | 11.44024 | 35.777565 | 0 | 6.066367 | 26.166269 | 24.265468 | 5.316789 | 14.6127 | 33.969111 | 0 | 0.021811 | 18.502281 | 1.027213 | 1.302214 | 12.057605 | -0.858925 | 2.803758 | -2.241735 | 0.333333 | 26 | 4 | 7 | 0 | 0 | 0 | 2 | 0 | 2 | 6 | 3 | 8 | 9 | 0 | 0 | 0 | 2 | 1.35302 | 98.8707 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N |
2,168 | 6.204052 | 6.204052 | 0.690871 | 0.690871 | 0.80935 | 313.788 | 297.66 | 313.09819 | 112 | 0 | 0.152645 | -0.454323 | 0.454323 | 0.152645 | 1.045455 | 1.863636 | 2.727273 | 35.495691 | 10.127117 | 2.23464 | -2.301129 | 2.382725 | -2.462465 | 6.307345 | 0.357451 | 2.719856 | 1.88409 | 738.433951 | 14.940947 | 12.050519 | 12.806448 | 10.809663 | 7.422997 | 7.800962 | 5.382726 | 5.819162 | 3.910567 | 4.145665 | 2.812257 | 2.984361 | -2.04 | 209,135.178019 | 13.611107 | 5.629588 | 2.445671 | 133.923375 | 14.953561 | 17.272518 | 5.749512 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 23.733674 | 30.331835 | 31.201659 | 5.563451 | 4.736863 | 23.123946 | 0 | 10.216698 | 4.992405 | 0 | 26.179026 | 53.050654 | 0 | 11.499024 | 10.053652 | 5.687386 | 11.499024 | 11.60094 | 36.914555 | 0 | 0 | 5.563451 | 47.456974 | 5.022633 | 0 | 0 | 36.86 | 0 | 0 | 0 | 0 | 5.022633 | 54.764507 | 0 | 0 | 42.464569 | 10.216698 | 21.330208 | 6.062968 | 6.204052 | 7.165216 | 4.060823 | 1.799958 | 2.506287 | 13.553123 | 0 | 3.758684 | 0 | 0.235294 | 22 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 1 | 5 | 0 | 0 | 1 | 1 | 4 | 3.4292 | 88.6077 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl |
2,169 | 12.347539 | 12.347539 | 0.060621 | -1.056554 | 0.553032 | 365.411 | 346.259 | 365.104542 | 134 | 0 | 0.327399 | -0.507967 | 0.507967 | 0.327399 | 1.32 | 1.92 | 2.48 | 32.166906 | 9.954361 | 2.637679 | -2.433848 | 2.50309 | -2.706288 | 8.013149 | -0.16071 | 2.803609 | 1.704346 | 735.790665 | 18.516143 | 13.670786 | 14.487283 | 11.630735 | 7.709502 | 8.589155 | 6.653608 | 8.424493 | 4.507366 | 6.078896 | 3.221485 | 4.846881 | -2.26 | 291,485.629892 | 17.559419 | 5.921358 | 2.82712 | 147.914892 | 26.163421 | 29.248907 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 11.761885 | 12.132734 | 31.54366 | 4.747022 | 0 | 24.596666 | 29.54555 | 0 | 10.216698 | 5.733667 | 42.093892 | 0 | 29.82892 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 11.761885 | 55.101206 | 14.383612 | 0 | 25.452767 | 24.265468 | 0 | 0 | 0 | 132.96 | 46.030083 | 24.596666 | 0 | 5.749512 | 5.563451 | 0 | 40.927263 | 13.847474 | 0 | 5.316789 | 5.733667 | -0.648105 | 1.353017 | 37.470093 | 20.864005 | 6.40924 | -1.937969 | 3.20576 | 0 | 3.533958 | 0 | 0.4375 | 25 | 5 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 4 | 9 | 4 | 0 | 2 | 2 | 3 | 0.0237 | 90.6937 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C |
2,170 | 11.069537 | 11.069537 | 0.148935 | -1.138657 | 0.551312 | 199.162 | 190.09 | 199.048072 | 76 | 0 | 0.334024 | -0.479363 | 0.479363 | 0.334024 | 1.714286 | 2.428571 | 2.928571 | 16.533398 | 10.094899 | 2.530604 | -2.326911 | 2.355444 | -2.543106 | 5.905679 | -0.162696 | 2.390683 | 2.26038 | 323.693328 | 10.292529 | 7.21265 | 7.21265 | 6.647066 | 4.163989 | 4.163989 | 3.107475 | 3.107475 | 2.29366 | 2.29366 | 1.659021 | 1.659021 | -1.56 | 1,541.990665 | 9.013094 | 2.984456 | 1.073418 | 79.377471 | 14.949918 | 5.759165 | 12.269742 | 5.90718 | 0 | 5.969305 | 9.694447 | 4.794537 | 0 | 0 | 0 | 6.07602 | 0 | 13.027704 | 24.538992 | 11.876485 | 0 | 4.89991 | 0 | 18.690564 | 6.606882 | 11.835185 | 0 | 0 | 0 | 0 | 0 | 0 | 45.866074 | 14.325937 | 0 | 6.420822 | 11.835185 | 0 | 0 | 0 | 87.07 | 18.239047 | 9.589074 | 0 | 24.694048 | 0 | 0 | 10.97593 | 0 | 0 | 0 | 14.949918 | 5.170463 | 0 | 23.065871 | 17.486091 | 0 | -1.222371 | -1.061667 | 1.026034 | -0.297754 | 0 | 0.5 | 14 | 2 | 6 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 2 | 6 | 2 | 0 | 2 | 2 | 2 | -1.0956 | 42.9286 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2N(C1=O)C(C(=CCO)O2)C(=O)O |
2,171 | 12.312765 | 12.312765 | 0.414515 | -1.283228 | 0.673353 | 348.404 | 330.26 | 348.102351 | 128 | 0 | 0.249311 | -0.547832 | 0.547832 | 0.249311 | 1.333333 | 1.958333 | 2.541667 | 32.166906 | 9.954473 | 2.617942 | -2.448946 | 2.500655 | -2.716305 | 8.013142 | -0.312193 | 2.803953 | 1.711293 | 693.822755 | 17.6459 | 13.261958 | 14.078454 | 11.236888 | 7.555729 | 8.435381 | 6.453558 | 8.224443 | 4.403195 | 5.974726 | 3.181238 | 4.802042 | -2.06 | 206,112.985961 | 16.785786 | 5.784054 | 2.552215 | 143.120659 | 25.85143 | 17.457554 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 11.761885 | 30.331835 | 19.410926 | 4.747022 | 12.011146 | 19.490139 | 29.54555 | 0 | 10.216698 | 5.733667 | 42.093892 | 0 | 35.895287 | 0 | 0 | 16.156983 | 0 | 0 | 11.761885 | 44.888151 | 14.383612 | 0 | 25.452767 | 30.331835 | 0 | 0 | 0 | 115.56 | 46.030083 | 19.490139 | 0 | 0 | 5.563451 | 0 | 16.661795 | 38.112943 | 6.066367 | 5.316789 | 5.733667 | -0.680373 | 1.344119 | 37.244983 | 13.578287 | 6.573297 | -2.162494 | 6.188848 | 0 | 3.496666 | 0 | 0.4375 | 24 | 3 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 2 | 8 | 4 | 0 | 2 | 2 | 3 | -1.0166 | 86.4001 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)C(C3=CC=CC=C3)N)C(=O)[O-])C |
2,172 | 12.334173 | 12.334173 | 0.374515 | -1.033228 | 0.674878 | 349.412 | 330.26 | 349.109627 | 128 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.333333 | 1.958333 | 2.541667 | 32.166906 | 9.954473 | 2.637631 | -2.433841 | 2.502953 | -2.706287 | 8.013148 | -0.16071 | 2.803953 | 1.711293 | 693.822755 | 17.6459 | 13.300923 | 14.11742 | 11.236888 | 7.575211 | 8.454864 | 6.47276 | 8.243645 | 4.41385 | 5.985381 | 3.200202 | 4.825598 | -2.06 | 206,112.985961 | 16.785786 | 5.784054 | 2.552215 | 143.120659 | 21.056893 | 23.499395 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 11.761885 | 30.331835 | 19.410926 | 4.747022 | 0 | 19.490139 | 29.54555 | 0 | 10.216698 | 5.733667 | 42.093892 | 0 | 35.895287 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 49.994679 | 14.383612 | 0 | 25.452767 | 30.331835 | 0 | 0 | 0 | 112.73 | 34.74903 | 19.490139 | 0 | 11.281053 | 5.563451 | 0 | 16.661795 | 38.112943 | 6.066367 | 5.316789 | 5.733667 | -0.617873 | 1.384119 | 37.458718 | 11.668857 | 6.593297 | -1.856869 | 6.376418 | 0 | 3.576666 | 0 | 0.4375 | 24 | 4 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 3 | 8 | 4 | 0 | 2 | 2 | 3 | 0.3181 | 89.0289 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)C(C3=CC=CC=C3)N)C(=O)O)C |
2,173 | 13.042813 | 13.042813 | 0.190845 | -3.798036 | 0.233814 | 594.668 | 564.428 | 594.145421 | 216 | 0 | 0.332917 | -0.426282 | 0.426282 | 0.332917 | 1.05 | 1.65 | 2.25 | 32.228269 | 9.953367 | 2.682967 | -2.437149 | 2.509968 | -2.707737 | 8.013279 | -0.180857 | 3.215512 | 1.189522 | 1,397.871033 | 29.361078 | 22.227575 | 23.860568 | 18.607915 | 12.597768 | 15.02374 | 11.189898 | 15.647152 | 8.004472 | 12.376033 | 5.694043 | 9.437348 | -3.17 | 367,437,010.664829 | 28.361982 | 9.447353 | 4.081125 | 234.534608 | 30.324001 | 34.915109 | 9.837253 | 24.514481 | 0 | 11.938611 | 14.383612 | 18.006871 | 0 | 11.761885 | 30.331835 | 33.2584 | 4.747022 | 11.167844 | 41.864209 | 51.259288 | 0 | 15.116608 | 5.733667 | 78.524924 | 6.792942 | 35.895287 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 93.038022 | 43.283665 | 0 | 45.721063 | 30.331835 | 0 | 0 | 0 | 182.48 | 90.699499 | 32.390483 | 0 | 6.420822 | 5.563451 | 4.89991 | 30.509269 | 44.17931 | 0 | 5.316789 | 15.207393 | 33.307493 | 1.313529 | 65.911774 | 1.06811 | 6.635704 | -3.316417 | 4.452565 | -0.190845 | 5.366122 | -3.798036 | 0.56 | 40 | 3 | 13 | 0 | 4 | 4 | 1 | 0 | 1 | 11 | 2 | 15 | 7 | 0 | 4 | 4 | 5 | -0.5886 | 140.4819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C |
2,174 | 13.064564 | 13.064564 | 0.050721 | -4.025834 | 0.529229 | 447.469 | 426.301 | 447.110021 | 164 | 0 | 0.510854 | -0.451825 | 0.510854 | 0.451825 | 1.16129 | 1.870968 | 2.548387 | 32.233428 | 10.117048 | 2.392547 | -2.309504 | 2.371442 | -2.37982 | 7.890388 | -0.113612 | 2.728219 | 2.061866 | 1,116.603207 | 22.595647 | 17.063673 | 17.880169 | 14.751256 | 9.303841 | 10.743904 | 6.301871 | 8.239553 | 4.229863 | 6.045321 | 2.872464 | 4.262872 | -3.6 | 6,586,216.331893 | 22.093461 | 9.04257 | 4.608482 | 179.031342 | 19.527377 | 5.817863 | 11.456204 | 6.290027 | 15.930471 | 6.155366 | 9.099753 | 18.196313 | 0 | 0 | 18.199101 | 31.189205 | 25.731704 | 11.502365 | 32.21746 | 33.662864 | 0 | 9.289195 | 0 | 25.032985 | 18.971343 | 59.921904 | 0 | 0 | 5.316789 | 10.6124 | 0 | 0 | 49.714118 | 29.028417 | 0 | 19.410926 | 59.253936 | 0 | 5.759165 | 0 | 124.13 | 28.375863 | 18.006871 | 0 | 34.339884 | 0 | 4.305216 | 32.300987 | 37.255573 | 0 | 10.300767 | 14.210589 | 42.300465 | 0 | 28.660075 | 2.548472 | -0.129869 | -0.615189 | 10.949456 | -0.650991 | 3.145122 | -2.790874 | 0.25 | 31 | 1 | 10 | 0 | 1 | 1 | 1 | 1 | 2 | 8 | 1 | 11 | 6 | 0 | 0 | 0 | 3 | 2.5587 | 109.8315 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3 |
2,175 | 13.395963 | 13.395963 | 0.012612 | -3.904151 | 0.39974 | 505.637 | 470.357 | 505.224657 | 192 | 0 | 0.407311 | -0.443692 | 0.443692 | 0.407311 | 1.171429 | 1.857143 | 2.457143 | 32.233428 | 10.008653 | 2.318341 | -2.304335 | 2.202309 | -2.511727 | 7.887375 | 0.064364 | 3.314547 | 1.795491 | 1,040.63165 | 25.424074 | 20.169461 | 20.985958 | 16.645904 | 11.774217 | 13.21428 | 9.183711 | 11.121646 | 5.705116 | 7.550979 | 3.8967 | 5.518243 | -2.66 | 54,709,008.848291 | 26.936268 | 12.345732 | 7.926589 | 206.820122 | 25.630709 | 6.103966 | 0 | 10.023291 | 0 | 6.09324 | 0 | 13.212334 | 4.305216 | 0 | 44.17931 | 42.167647 | 25.197721 | 30.255055 | 27.792587 | 21.803917 | 0 | 9.622005 | 5.917906 | 49.834375 | 32.036944 | 60.160755 | 0 | 0 | 11.050456 | 10.481923 | 0 | 0 | 68.475831 | 25.917839 | 5.917906 | 25.831748 | 59.492787 | 0 | 0 | 0 | 131.19 | 28.262338 | 18.318862 | 0 | 30.006869 | 31.742793 | 5.563451 | 28.570684 | 0 | 44.17931 | 5.316789 | 15.207393 | 38.709627 | 0 | 12.664772 | 13.941391 | 7.060044 | 0.012612 | 14.550396 | -1.285325 | 4.6673 | -3.904151 | 0.48 | 35 | 4 | 9 | 0 | 1 | 1 | 2 | 0 | 2 | 7 | 3 | 10 | 11 | 0 | 1 | 1 | 3 | 2.4028 | 133.2327 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N |
2,176 | 5.985117 | 5.985117 | 0.587225 | 0.587225 | 0.830783 | 243.334 | 224.182 | 243.160423 | 94 | 0 | 0.178631 | -0.383155 | 0.383155 | 0.178631 | 1.333333 | 2.166667 | 2.833333 | 14.988071 | 10.227755 | 2.10523 | -2.046032 | 2.080411 | -2.369465 | 5.36382 | -0.693803 | 2.353963 | 2.221077 | 537.067243 | 12.957819 | 10.927063 | 10.927063 | 8.702709 | 6.257292 | 6.257292 | 4.41663 | 4.41663 | 2.9298 | 2.9298 | 1.846784 | 1.846784 | -1.97 | 13,591.784827 | 12.485967 | 5.578102 | 2.826522 | 107.522014 | 5.733667 | 11.642267 | 18.435528 | 0 | 0 | 0 | 0 | 9.967957 | 4.5671 | 0 | 12.990104 | 6.420822 | 31.674137 | 5.563451 | 4.5671 | 5.817863 | 0 | 9.967957 | 0 | 33.233874 | 5.733667 | 47.674572 | 0 | 0 | 10.300767 | 5.817863 | 0 | 0 | 9.967957 | 12.965578 | 6.923737 | 30.426343 | 30.592788 | 0 | 0 | 0 | 55.68 | 0 | 0 | 0 | 0 | 12.362619 | 24.229499 | 5.693928 | 0 | 24.526421 | 34.448898 | 5.733667 | 2.13348 | 0 | 8.69268 | 0 | 8.14131 | 1.414571 | 6.105195 | 5.78652 | 4.892911 | 0 | 0.357143 | 18 | 2 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 4 | 4 | 0 | 0 | 0 | 2 | 1.65552 | 70.9154 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C |
2,177 | 11.494616 | 11.494616 | 0.439208 | -3.365745 | 0.487708 | 393.468 | 374.316 | 393.114712 | 142 | 0 | 0.229321 | -0.494499 | 0.494499 | 0.229321 | 0.892857 | 1.5 | 2.071429 | 32.233102 | 10.073481 | 2.124332 | -2.16265 | 2.365297 | -2.093397 | 7.915213 | 0.416835 | 2.672182 | 1.851367 | 1,232.816796 | 19.725404 | 15.43106 | 16.247556 | 13.442803 | 8.648026 | 10.539438 | 6.435392 | 8.183847 | 4.352121 | 4.958614 | 3.181321 | 3.73644 | -3.32 | 2,381,876.168386 | 18.062438 | 7.011523 | 3.56537 | 162.775404 | 10.053652 | 5.749512 | 0 | 10.023291 | 0 | 0 | 4.722095 | 13.401776 | 0 | 0 | 36.398202 | 24.265468 | 16.838815 | 41.461127 | 13.15466 | 48.8913 | 0 | 4.983979 | 0 | 0 | 23.40445 | 66.730038 | 0 | 5.749512 | 14.775746 | 17.062159 | 5.749512 | 0 | 26.767342 | 10.023291 | 0 | 0 | 66.730038 | 0 | 21.80585 | 0 | 80.32 | 10.023291 | 8.417797 | 0 | 0 | 11.436898 | 39.436392 | 0 | 25.308899 | 48.530937 | 10.038883 | 9.720841 | 30.933747 | 0 | 4.729025 | 5.432446 | 3.858133 | 0.526504 | 20.974796 | 1.111984 | 0 | -1.816636 | 0.095238 | 28 | 2 | 6 | 0 | 0 | 0 | 3 | 1 | 4 | 5 | 2 | 7 | 5 | 0 | 0 | 0 | 4 | 4.5117 | 113.9922 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42 |
2,178 | 10.253329 | 10.253329 | 0.486602 | -1.701605 | 0.217518 | 457.432 | 430.216 | 457.158411 | 178 | 0 | 0.188266 | -0.393567 | 0.393567 | 0.188266 | 0.8125 | 1.375 | 1.96875 | 16.732838 | 9.98056 | 2.475238 | -2.425092 | 2.284935 | -2.613926 | 5.216693 | -0.333729 | 2.813129 | 1.654937 | 759.662938 | 23.413485 | 16.86252 | 16.86252 | 15.277295 | 9.998816 | 9.998816 | 7.601218 | 7.601218 | 5.431494 | 5.431494 | 3.50693 | 3.50693 | -1.73 | 12,121,197.595769 | 24.903474 | 10.926356 | 5.251706 | 182.935327 | 54.693144 | 48.831731 | 18.68402 | 0 | 0 | 0 | 0 | 0 | 5.261892 | 0 | 30.331835 | 5.563451 | 0 | 19.282985 | 54.693144 | 0 | 5.261892 | 0 | 0 | 67.515751 | 13.213764 | 35.895287 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 110.37124 | 18.947452 | 11.331113 | 11.667418 | 30.331835 | 0 | 0 | 0 | 202.32 | 80.729515 | 41.007583 | 0 | 0 | 5.563451 | 0 | 0 | 30.331835 | 6.069221 | 0 | 18.947452 | 21.592355 | 0 | 0 | 79.055254 | 0.486602 | 0 | 10.31518 | -16.476443 | -1.139614 | 0 | 0.65 | 32 | 7 | 12 | 0 | 2 | 2 | 1 | 0 | 1 | 12 | 7 | 12 | 7 | 0 | 2 | 2 | 3 | -3.10802 | 102.2816 | 0 | 7 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 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 | C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O |
2,179 | 4.119872 | 4.119872 | 0.548565 | 0.548565 | 0.681815 | 162.236 | 148.124 | 162.115698 | 64 | 0 | 0.0335 | -0.309885 | 0.309885 | 0.0335 | 1.416667 | 2.416667 | 3.083333 | 14.91575 | 9.991044 | 2.130576 | -2.226891 | 2.207745 | -2.261895 | 5.13577 | 0.411388 | 2.206795 | 2.08251 | 226.853712 | 8.225768 | 7.162392 | 7.162392 | 5.966326 | 4.599567 | 4.599567 | 3.288851 | 3.288851 | 2.397097 | 2.397097 | 1.718428 | 1.718428 | -0.89 | 1,023.952729 | 7.743336 | 3.675014 | 1.640736 | 73.019793 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 12.487189 | 31.016218 | 18.435528 | 0 | 0 | 0 | 0 | 10.300767 | 0 | 25.304306 | 6.544756 | 30.089873 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 11.528735 | 0 | 0 | 30.867757 | 24.526421 | 0 | 0 | 0 | 24.92 | 0 | 0 | 0 | 0 | 6.041841 | 6.544756 | 24.825916 | 0 | 18.460054 | 16.367134 | 0 | 0 | 0 | 4.119872 | 3.49537 | 1.330741 | 0 | 4.702936 | 7.69874 | 1.152342 | 0 | 0.5 | 12 | 1 | 2 | 0 | 1 | 1 | 0 | 1 | 1 | 2 | 1 | 2 | 1 | 0 | 1 | 1 | 2 | 1.8962 | 48.8317 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCNC(C1)C2=CN=CC=C2 |
2,180 | 11.184165 | 11.184165 | 0.14118 | -0.14118 | 0.772761 | 256.092 | 249.036 | 254.996617 | 82 | 0 | 0.268006 | -0.328454 | 0.328454 | 0.268006 | 1.3125 | 2.125 | 2.9375 | 35.498261 | 10.114215 | 2.294396 | -2.281 | 2.350381 | -2.368496 | 6.424937 | -0.116635 | 2.606207 | 2.07873 | 527.040581 | 11.284093 | 8.127519 | 9.639376 | 7.647867 | 4.753155 | 5.509084 | 3.697693 | 4.482857 | 2.647784 | 3.491208 | 1.875772 | 2.277382 | -1.26 | 7,094.09502 | 9.930247 | 3.365957 | 1.374664 | 101.852582 | 10.216698 | 6.544756 | 0 | 5.959555 | 5.90718 | 0 | 4.794537 | 0 | 4.992405 | 0 | 23.20188 | 12.132734 | 17.795594 | 10.045267 | 4.794537 | 40.756 | 0 | 4.89991 | 4.992405 | 6.544756 | 11.861545 | 27.741452 | 0 | 0 | 5.316789 | 5.687386 | 0 | 23.20188 | 23.3114 | 11.339294 | 0 | 5.563451 | 17.125139 | 10.045267 | 0 | 0 | 44.7 | 0 | 4.794537 | 0 | 5.90718 | 29.094334 | 11.250838 | 0 | 6.066367 | 10.966277 | 10.309193 | 23.20188 | 0 | 12.056337 | 16.902281 | 4.123251 | 1.765664 | 0.452236 | 3.564403 | 0 | 0.858051 | 0 | 0.2 | 16 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 1 | 6 | 0 | 0 | 0 | 0 | 3 | 2.1171 | 62.9367 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=O)CN31 |
2,181 | 11.298982 | 11.298982 | 0.021732 | 0.021732 | 0.31312 | 323.521 | 286.225 | 323.282429 | 134 | 0 | 0.219574 | -0.394544 | 0.394544 | 0.219574 | 0.869565 | 1.478261 | 2.130435 | 16.251529 | 10.087123 | 1.987014 | -2.025176 | 2.076722 | -2.253776 | 5.752208 | -0.120872 | 2.56077 | 3.230312 | 310.763534 | 17.012379 | 15.064358 | 15.064358 | 11.30806 | 9.484225 | 9.484225 | 6.054295 | 6.054295 | 3.788445 | 3.788445 | 2.380694 | 2.380694 | -1.09 | 106,469.119926 | 21.91 | 18.957824 | 18.862297 | 142.799563 | 10.423316 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 63.331926 | 38.52493 | 12.965578 | 6.606882 | 9.901065 | 5.90718 | 0 | 5.316789 | 0 | 83.973597 | 13.151638 | 24.30408 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 24.165345 | 4.794537 | 0 | 83.973597 | 24.30408 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 12.514062 | 12.965578 | 19.262465 | 51.366573 | 0 | 0 | 36.544606 | 5.106527 | 0 | 0 | 11.298982 | 11.273397 | 0 | 0.059937 | 0 | 22.899964 | 2.634386 | 0 | 0.75 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 16 | 0 | 0 | 0 | 0 | 4.9084 | 99.4535 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 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 | 7 | 0 | CCCCCC=CCC=CCCCCCCCC(=O)NCCO |
2,182 | 11.318318 | 11.318318 | 0.016876 | 0.016876 | 0.27031 | 349.559 | 310.247 | 349.298079 | 144 | 0 | 0.219574 | -0.394544 | 0.394544 | 0.219574 | 0.8 | 1.36 | 1.96 | 16.251531 | 10.10202 | 1.985045 | -2.021512 | 2.061346 | -2.253769 | 5.752222 | -0.120872 | 2.621433 | 3.321419 | 372.223509 | 18.426593 | 16.219058 | 16.219058 | 12.30806 | 10.134055 | 10.134055 | 6.407849 | 6.407849 | 3.977277 | 3.977277 | 2.474935 | 2.474935 | -1.35 | 285,342.938546 | 23.65 | 20.69415 | 20.605944 | 154.839844 | 10.423316 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 69.063144 | 44.945751 | 12.965578 | 6.606882 | 9.901065 | 5.90718 | 0 | 5.316789 | 0 | 83.973597 | 13.151638 | 36.456121 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 24.165345 | 4.794537 | 0 | 83.973597 | 36.456121 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 12.514062 | 12.965578 | 32.104108 | 38.52493 | 0 | 0 | 48.696646 | 5.106527 | 0 | 0 | 11.318318 | 11.283421 | 0 | 0.052349 | 0 | 26.888799 | 2.62378 | 0 | 0.681818 | 25 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 17 | 0 | 0 | 0 | 0 | 5.4646 | 108.5935 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 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 | 6 | 0 | CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO |
2,183 | 11.294225 | 11.294225 | 0.002891 | 0.002891 | 0.296174 | 347.543 | 310.247 | 347.282429 | 142 | 0 | 0.219586 | -0.394544 | 0.394544 | 0.219586 | 0.8 | 1.32 | 1.84 | 16.25153 | 10.16274 | 1.970586 | -2.00365 | 2.010298 | -2.253382 | 5.752514 | -0.120828 | 2.621433 | 3.442098 | 408.250282 | 18.426593 | 15.959545 | 15.959545 | 12.30806 | 9.783885 | 9.783885 | 6.054295 | 6.054295 | 3.666109 | 3.666109 | 2.225123 | 2.225123 | -1.61 | 285,342.938546 | 23.39 | 20.434663 | 20.345435 | 154.150241 | 10.423316 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 68.373541 | 44.945751 | 12.965578 | 6.606882 | 9.901065 | 5.90718 | 0 | 5.316789 | 0 | 71.131953 | 13.151638 | 48.608161 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 24.165345 | 4.794537 | 0 | 71.131953 | 48.608161 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 12.514062 | 12.965578 | 32.104108 | 25.683286 | 0 | 0 | 60.848687 | 5.106527 | 0 | 0 | 11.294225 | 11.248155 | 0 | 0.01846 | 0 | 28.018224 | 2.587603 | 0 | 0.590909 | 25 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 16 | 0 | 0 | 0 | 0 | 5.2406 | 108.4995 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 3 | 0 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO |
2,184 | 11.33241 | 11.33241 | 0.011712 | 0.011712 | 0.227203 | 375.597 | 334.269 | 375.31373 | 154 | 0 | 0.219574 | -0.394544 | 0.394544 | 0.219574 | 0.740741 | 1.259259 | 1.777778 | 16.251532 | 10.120932 | 1.982194 | -2.016992 | 2.043107 | -2.253746 | 5.752242 | -0.12087 | 2.67739 | 3.399999 | 435.662127 | 19.840806 | 17.373759 | 17.373759 | 13.30806 | 10.783885 | 10.783885 | 6.761402 | 6.761402 | 4.166109 | 4.166109 | 2.569175 | 2.569175 | -1.61 | 762,983.746773 | 25.39 | 22.431 | 22.349075 | 166.880126 | 10.423316 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 74.794363 | 51.366573 | 12.965578 | 6.606882 | 9.901065 | 5.90718 | 0 | 5.316789 | 0 | 83.973597 | 13.151638 | 48.608161 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 24.165345 | 4.794537 | 0 | 83.973597 | 48.608161 | 0 | 0 | 0 | 49.33 | 0 | 4.794537 | 0 | 12.514062 | 12.965578 | 44.945751 | 25.683286 | 0 | 0 | 60.848687 | 5.106527 | 0 | 0 | 11.33241 | 11.289193 | 0 | 0.04331 | 0 | 30.888499 | 2.613254 | 0 | 0.625 | 27 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 18 | 0 | 0 | 0 | 0 | 6.0208 | 117.7335 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 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 | 5 | 0 | CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO |
2,185 | 9.403367 | 9.403367 | 0.559382 | -0.612438 | 0.867851 | 293.374 | 274.222 | 293.164046 | 112 | 0 | 0.137266 | -0.248556 | 0.248556 | 0.137266 | 1 | 1.545455 | 1.954545 | 15.306904 | 9.788171 | 2.256892 | -2.227712 | 2.300723 | -2.195209 | 5.421656 | 0.645564 | 2.994242 | 2.547797 | 698.091866 | 16.380469 | 13.329926 | 13.329926 | 10.281154 | 7.081841 | 7.081841 | 6.485279 | 6.485279 | 3.806343 | 3.806343 | 2.135511 | 2.135511 | -2.66 | 84,222.036796 | 15.723645 | 5.614351 | 3.149553 | 130.385017 | 0 | 12.65464 | 0 | 0 | 0 | 0 | 0 | 9.665781 | 15.622465 | 0 | 18.199101 | 44.385303 | 0 | 29.51318 | 0 | 0 | 10.523783 | 14.764463 | 0 | 45.069686 | 0 | 47.544096 | 0 | 12.138443 | 0 | 0 | 0 | 0 | 14.764463 | 17.374737 | 22.662226 | 44.385303 | 30.853741 | 0 | 0 | 0 | 78.29 | 10.829981 | 10.523783 | 0 | 0 | 6.544756 | 16.690354 | 6.32732 | 11.009123 | 45.89405 | 22.221103 | 0 | 1.723851 | 0 | 3.940213 | 22.917807 | 1.595985 | 0 | 10.604681 | 3.139299 | 8.078165 | 0 | 0.411765 | 22 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 0 | 5 | 4 | 0 | 0 | 0 | 2 | 2.92876 | 82.844 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N |
2,186 | 10.981758 | 10.981758 | 0.042372 | -5.221951 | 0.611826 | 341.706 | 337.674 | 340.907783 | 110 | 0 | 0.262328 | -0.730555 | 0.730555 | 0.262328 | 1.25 | 1.85 | 2.35 | 35.495693 | 10.206912 | 2.178445 | -2.13758 | 2.408387 | -2.102072 | 7.838971 | 0.35967 | 2.663743 | 2.828882 | 898.190078 | 15.292529 | 9.178677 | 11.567599 | 9.004837 | 4.647118 | 7.723565 | 3.530939 | 6.140921 | 2.268307 | 3.834814 | 1.550333 | 2.752114 | -1.53 | 18,787.382699 | 14.870337 | 4.494853 | 2.66336 | 117.344898 | 18.395113 | 0 | 21.803189 | 0 | 10.399001 | 0 | 3.972406 | 16.835594 | 0 | 0 | 11.60094 | 6.066367 | 17.649435 | 10.539334 | 35.230707 | 43.20703 | 0 | 3.972406 | 0 | 0 | 0 | 23.352211 | 0 | 11.499024 | 4.183085 | 0 | 11.499024 | 11.60094 | 35.020027 | 20.703165 | 0 | 0 | 18.329578 | 5.022633 | 10.902925 | 0 | 148.79 | 37.224822 | 31.047621 | 0 | 14.875331 | 6.066367 | 12.263211 | 0 | 0 | 0 | 4.183085 | 11.60094 | 68.628527 | 5.686382 | 0 | 9.06255 | -0.34588 | -1.763205 | 1.809285 | 0.854956 | 0 | -10.154838 | 0 | 20 | 1 | 9 | 0 | 0 | 0 | 1 | 1 | 2 | 9 | 1 | 12 | 3 | 0 | 0 | 0 | 2 | 0.1476 | 64.0332 | 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 | 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 | C1=CN(C2=CC(=C(C(=C21)Cl)O)OS(=O)(=O)[O-])S(=O)(=O)[O-] |
2,187 | 11.105215 | 11.105215 | 0.018037 | -4.956326 | 0.695142 | 343.722 | 337.674 | 342.922336 | 110 | 0 | 0.446109 | -0.503168 | 0.503168 | 0.446109 | 1.2 | 1.8 | 2.3 | 35.495693 | 10.206912 | 2.211969 | -2.078012 | 2.408532 | -2.097725 | 7.839839 | 0.371297 | 2.663743 | 2.828882 | 898.190078 | 15.292529 | 9.256608 | 11.64553 | 9.004837 | 4.678933 | 7.81901 | 3.570524 | 6.259677 | 2.279218 | 3.867548 | 1.560034 | 2.78122 | -1.53 | 18,787.382699 | 14.870337 | 4.494853 | 2.66336 | 117.344898 | 9.289613 | 0 | 11.499024 | 0 | 0 | 20.703165 | 9.1055 | 3.972406 | 16.835594 | 0 | 11.60094 | 6.066367 | 17.649435 | 10.539334 | 35.230707 | 43.20703 | 0 | 3.972406 | 0 | 0 | 0 | 23.352211 | 0 | 11.499024 | 4.183085 | 0 | 11.499024 | 11.60094 | 35.020027 | 20.703165 | 0 | 0 | 18.329578 | 5.022633 | 10.902925 | 0 | 143.13 | 37.224822 | 21.942121 | 0 | 10.902925 | 3.972406 | 12.263211 | 6.066367 | 0 | 0 | 4.183085 | 20.70644 | 65.442381 | 5.727198 | 0 | 9.221917 | -0.255602 | -1.612519 | 1.94491 | 0.933081 | 0 | -9.623588 | 0 | 20 | 3 | 9 | 0 | 0 | 0 | 1 | 1 | 2 | 7 | 3 | 12 | 3 | 0 | 0 | 0 | 2 | 0.8328 | 67.736 | 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 | 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 | C1=CN(C2=CC(=C(C(=C21)Cl)O)OS(=O)(=O)O)S(=O)(=O)O |
2,188 | 10.835685 | 10.835685 | 0.087685 | -4.717175 | 0.589784 | 262.65 | 257.61 | 261.958245 | 86 | 0 | 0.187823 | -0.730555 | 0.730555 | 0.187823 | 1.375 | 2 | 2.5625 | 35.495692 | 10.207091 | 2.145523 | -2.101402 | 2.394451 | -2.087408 | 7.838729 | 0.404648 | 2.569298 | 2.954674 | 675.283765 | 12.085422 | 7.584649 | 9.157075 | 7.320386 | 3.999934 | 5.743047 | 3.060347 | 4.687166 | 2.091317 | 3.274142 | 1.386456 | 2.244959 | -1.44 | 3,866.793933 | 11.057618 | 3.274291 | 1.490258 | 95.187947 | 14.765805 | 0 | 21.803189 | 0 | 0 | 0 | 3.972406 | 8.417797 | 0 | 0 | 11.60094 | 6.066367 | 17.649435 | 10.539334 | 23.183602 | 32.80803 | 0 | 3.972406 | 0 | 0 | 0 | 23.352211 | 0 | 11.499024 | 0 | 0 | 11.499024 | 11.60094 | 27.156008 | 10.304165 | 0 | 0 | 18.329578 | 5.022633 | 10.902925 | 0 | 102.59 | 21.803189 | 23.183602 | 0 | 15.925558 | 3.972406 | 12.263211 | 6.066367 | 0 | 0 | 0 | 11.60094 | 32.931038 | 5.674518 | 0 | 18.512208 | -0.087685 | -1.156191 | 2.20662 | 0.997778 | 0 | -4.717175 | 0 | 16 | 2 | 6 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 2 | 8 | 1 | 0 | 0 | 0 | 2 | 1.0142 | 55.3728 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)[O-] |
2,189 | 10.946797 | 10.946797 | 0.025185 | -4.467175 | 0.53274 | 263.658 | 257.61 | 262.965521 | 86 | 0 | 0.363384 | -0.504169 | 0.504169 | 0.363384 | 1.3125 | 1.9375 | 2.5 | 35.495692 | 10.207091 | 2.173058 | -2.039433 | 2.394522 | -2.0827 | 7.839597 | 0.404684 | 2.569298 | 2.954674 | 675.283765 | 12.085422 | 7.623615 | 9.19604 | 7.320386 | 4.015842 | 5.79077 | 3.08045 | 4.747474 | 2.098981 | 3.297135 | 1.39266 | 2.26357 | -1.44 | 3,866.793933 | 11.057618 | 3.274291 | 1.490258 | 95.187947 | 10.213055 | 0 | 11.499024 | 0 | 0 | 10.304165 | 4.55275 | 3.972406 | 8.417797 | 0 | 11.60094 | 6.066367 | 17.649435 | 10.539334 | 23.183602 | 32.80803 | 0 | 3.972406 | 0 | 0 | 0 | 23.352211 | 0 | 11.499024 | 0 | 0 | 11.499024 | 11.60094 | 27.156008 | 10.304165 | 0 | 0 | 18.329578 | 5.022633 | 10.902925 | 0 | 99.76 | 21.803189 | 18.630852 | 0 | 15.925558 | 3.972406 | 12.263211 | 6.066367 | 0 | 0 | 0 | 16.15369 | 31.303633 | 5.694926 | 0 | 18.616019 | -0.025185 | -1.108005 | 2.28662 | 1.060278 | 0 | -4.467175 | 0 | 16 | 3 | 6 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 8 | 1 | 0 | 0 | 0 | 2 | 1.3568 | 57.2242 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)O |
2,190 | 12.340317 | 12.340317 | 0.048666 | -0.048666 | 0.676559 | 284.399 | 260.207 | 284.17763 | 112 | 0 | 0.177838 | -0.299087 | 0.299087 | 0.177838 | 1.047619 | 1.857143 | 2.666667 | 16.140797 | 9.483353 | 2.57813 | -2.551069 | 2.629343 | -2.492036 | 6.007992 | -0.131093 | 2.756936 | 1.720414 | 584.373774 | 14.828063 | 13.023239 | 13.023239 | 9.949161 | 8.425704 | 8.425704 | 8.02148 | 8.02148 | 7.265595 | 7.265595 | 5.968666 | 5.968666 | -1.18 | 85,969.521814 | 13.480674 | 4.178226 | 1.649184 | 126.228723 | 0 | 5.783245 | 5.783245 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 25.496599 | 62.009866 | 17.250803 | 0 | 9.589074 | 11.56649 | 0 | 0 | 28.583699 | 52.372404 | 0 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 0 | 11.56649 | 9.589074 | 28.583699 | 52.372404 | 23.801165 | 0 | 0 | 0 | 34.14 | 0 | 9.589074 | 0 | 16.613226 | 23.536963 | 32.104108 | 11.993926 | 6.07602 | 6.07602 | 19.923495 | 0 | 0 | 0 | 24.029262 | 0 | 1.347854 | 2.512596 | 0 | 12.073406 | 4.536883 | 0 | 0.684211 | 21 | 0 | 2 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 3 | 0 | 3 | 4 | 3.8634 | 81.623 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C |
2,191 | 12.354302 | 12.354302 | 0.024573 | -0.024573 | 0.671938 | 286.415 | 260.207 | 286.19328 | 114 | 0 | 0.155197 | -0.299087 | 0.299087 | 0.155197 | 0.904762 | 1.666667 | 2.47619 | 16.140889 | 9.473034 | 2.582962 | -2.563882 | 2.637801 | -2.501056 | 5.914073 | -0.132107 | 2.756936 | 1.703811 | 545.769608 | 14.828063 | 13.282752 | 13.282752 | 9.949161 | 8.722127 | 8.722127 | 8.386865 | 8.386865 | 7.671015 | 7.671015 | 6.330361 | 6.330361 | -0.92 | 85,969.521814 | 13.722993 | 4.301118 | 1.708387 | 126.918326 | 0 | 5.783245 | 5.783245 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 19.420579 | 67.769658 | 18.256634 | 0 | 9.589074 | 11.56649 | 0 | 0 | 28.583699 | 65.214047 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 11.56649 | 9.589074 | 28.583699 | 65.214047 | 11.649125 | 0 | 0 | 0 | 34.14 | 0 | 9.589074 | 0 | 10.829981 | 29.320208 | 38.52493 | 18.414748 | 0 | 6.07602 | 13.847474 | 0 | 0 | 0 | 24.130052 | 0 | 1.639308 | 2.883112 | 0 | 10.205822 | 4.641705 | 0 | 0.789474 | 21 | 0 | 2 | 4 | 0 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 3 | 0 | 3 | 4 | 4.0874 | 81.717 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C |
2,192 | 5.095682 | 5.095682 | 0.882015 | 0.882015 | 0.574073 | 240.374 | 232.31 | 239.973728 | 72 | 0 | 0.118402 | -0.496768 | 0.496768 | 0.118402 | 1.142857 | 1.857143 | 2.357143 | 32.91615 | 10.168191 | 1.995281 | -1.995616 | 2.296866 | -1.805411 | 7.796677 | 0.414626 | 2.650989 | 2.378384 | 466.612375 | 9.966255 | 7.519745 | 9.969234 | 6.792025 | 4.040129 | 6.598207 | 2.722792 | 5.634023 | 1.837061 | 4.747322 | 1.127838 | 3.530308 | -0.71 | 2,661.593394 | 9.830244 | 4.209934 | 2.026141 | 94.996875 | 4.736863 | 9.57332 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.898733 | 35.895287 | 4.877147 | 7.109798 | 4.736863 | 32.898733 | 0 | 0 | 0 | 0 | 7.109798 | 34.155644 | 0 | 16.190111 | 4.736863 | 0 | 5.749512 | 32.898733 | 7.109798 | 0 | 3.823808 | 0 | 30.331835 | 0 | 10.440599 | 0 | 9.23 | 0 | 0 | 0 | 0 | 0 | 9.57332 | 10.440599 | 27.790657 | 30.331835 | 0 | 16.954736 | 6.040884 | 5.085733 | 1.224679 | 0 | 1.197361 | 0.882015 | 10.051916 | 0 | 0 | 5.017412 | 0.1 | 14 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 4 | 2 | 0 | 0 | 0 | 2 | 4.21469 | 65.018 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | COC1=CC=C(C=C1)C2=CC(=S)SS2 |
2,193 | 13.112849 | 13.112849 | 0.038216 | -1.117805 | 0.416018 | 574.711 | 528.343 | 574.314183 | 228 | 0 | 0.313347 | -0.507955 | 0.507955 | 0.313347 | 1.121951 | 1.853659 | 2.512195 | 16.715664 | 9.689577 | 2.595066 | -2.566911 | 2.543894 | -2.620913 | 5.742096 | -0.352068 | 2.878641 | 1.643034 | 1,141.73273 | 30.112155 | 25.345659 | 25.345659 | 19.24684 | 14.691472 | 14.691472 | 12.816937 | 12.816937 | 9.151324 | 9.151324 | 6.587581 | 6.587581 | -2.62 | 578,790,619.885166 | 31.318618 | 12.315732 | 6.73025 | 242.692039 | 33.89737 | 30.137431 | 0 | 5.787111 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 39.827683 | 62.297135 | 18.442694 | 31.153542 | 43.486444 | 11.938611 | 0 | 0 | 17.250803 | 116.374296 | 7.109798 | 41.161189 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 59.46444 | 33.273389 | 17.250803 | 91.734771 | 35.597738 | 0 | 0 | 0 | 120.75 | 41.452611 | 19.802129 | 0 | 42.6349 | 25.02163 | 17.557378 | 6.923737 | 25.308899 | 19.913841 | 20.771212 | 23.684315 | 30.939208 | 0 | 25.983555 | 20.158853 | 1.365852 | -1.630906 | 7.090557 | -0.995482 | 11.761263 | 1.660433 | 0.6875 | 41 | 2 | 9 | 0 | 3 | 3 | 1 | 0 | 1 | 9 | 2 | 9 | 7 | 0 | 2 | 2 | 4 | 5.336 | 150.4976 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C2CC3(C(CC(=C(O3)CC(=O)OC(CC(=O)O2)C(C)O)C)(C)C)OC1C(C)CCC(C4=CC(=CC=C4)O)OC |
2,194 | 11.921267 | 11.921267 | 0.082576 | -0.217451 | 0.707269 | 219.24 | 206.136 | 219.089543 | 84 | 0 | 0.259956 | -0.496768 | 0.496768 | 0.259956 | 1.3125 | 2 | 2.5 | 16.465297 | 10.166731 | 2.264879 | -2.129012 | 2.16491 | -2.312202 | 6.05085 | -0.124994 | 2.745787 | 2.16741 | 410.776979 | 11.543606 | 9.10268 | 9.10268 | 7.719545 | 5.208983 | 5.208983 | 3.682584 | 3.682584 | 2.655537 | 2.655537 | 1.752292 | 1.752292 | -1.84 | 6,787.58436 | 10.6703 | 4.34602 | 1.909839 | 93.811648 | 4.736863 | 5.749512 | 0 | 5.90718 | 5.90718 | 0 | 14.488984 | 0 | 0 | 0 | 0 | 30.68629 | 18.52903 | 7.109798 | 14.325937 | 11.814359 | 0 | 4.89991 | 0 | 12.841643 | 13.654554 | 29.82892 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.368823 | 4.794537 | 0 | 23.199632 | 24.265468 | 0 | 0 | 0 | 46.61 | 0 | 9.589074 | 0 | 11.814359 | 24.278541 | 6.420822 | 4.89991 | 31.375266 | 0 | 0 | 4.736863 | 5.003678 | 0 | 24.621187 | 0 | 0.52412 | 0.398398 | 6.778864 | 1.238713 | 0.531444 | 1.570262 | 0.333333 | 16 | 0 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 0 | 4 | 2 | 0 | 1 | 1 | 2 | 1.4578 | 58.2715 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC=C(C=C1)C(=O)N2CCCC2=O |
2,195 | 12.309982 | 12.309982 | 0.11966 | -0.705272 | 0.771773 | 252.269 | 240.173 | 252.078644 | 94 | 0 | 0.178348 | -0.496768 | 0.496768 | 0.178348 | 0.842105 | 1.368421 | 1.842105 | 16.465285 | 9.941615 | 2.385243 | -2.076227 | 2.337868 | -2.121083 | 6.292138 | 0.088984 | 2.717884 | 2.032978 | 620.949193 | 13.405413 | 10.420897 | 10.420897 | 9.219545 | 6.035364 | 6.035364 | 4.480258 | 4.480258 | 3.431496 | 3.431496 | 2.442025 | 2.442025 | -2.42 | 35,712.990731 | 11.658106 | 4.354056 | 1.744789 | 110.379024 | 4.736863 | 11.667418 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 36.398202 | 17.696186 | 11.126903 | 7.109798 | 14.325937 | 11.56649 | 0 | 0 | 0 | 5.917906 | 7.109798 | 65.221291 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 18.676287 | 0 | 0 | 32.197335 | 48.530937 | 0 | 0 | 0 | 43.37 | 5.917906 | 9.589074 | 0 | 11.56649 | 22.439866 | 0 | 0 | 55.640734 | 0 | 0 | 4.736863 | 5.077469 | 0 | 24.619963 | 0 | 1.757996 | -0.237038 | 14.034851 | 0 | 0 | 1.580092 | 0.125 | 19 | 0 | 3 | 1 | 0 | 1 | 2 | 0 | 2 | 3 | 0 | 3 | 2 | 0 | 0 | 0 | 3 | 2.858 | 70.838 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O |
2,196 | 12.381417 | 12.381417 | 0.070233 | -0.635711 | 0.809021 | 305.374 | 282.19 | 305.162708 | 120 | 0 | 0.31555 | -0.461722 | 0.461722 | 0.31555 | 1.318182 | 2.045455 | 2.681818 | 16.545195 | 9.979313 | 2.451502 | -2.359884 | 2.359293 | -2.453653 | 5.780722 | -0.155205 | 2.678224 | 1.64594 | 520.65004 | 15.68987 | 12.760067 | 12.760067 | 10.596555 | 7.861094 | 7.861094 | 6.365833 | 6.365833 | 5.048013 | 5.048013 | 3.743198 | 3.743198 | -1.43 | 123,026.891121 | 15.465103 | 6.361787 | 2.885826 | 130.057473 | 14.949918 | 12.021872 | 0 | 0 | 0 | 5.969305 | 9.694447 | 0 | 0 | 0 | 30.331835 | 19.031945 | 24.925325 | 12.710848 | 19.744455 | 5.969305 | 0 | 4.89991 | 0 | 49.471985 | 13.654554 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 59.028438 | 9.5314 | 0 | 30.743822 | 30.331835 | 0 | 0 | 0 | 70 | 5.917906 | 15.007592 | 0 | 36.867802 | 6.420822 | 18.405095 | 0 | 0 | 37.379507 | 4.89991 | 4.736863 | 5.639547 | 0 | 14.57162 | 19.563615 | 0.769383 | -1.013356 | 9.555141 | 1.655078 | -0.258977 | 2.017947 | 0.588235 | 22 | 2 | 5 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 2 | 5 | 4 | 0 | 2 | 2 | 3 | 0.9017 | 81.3456 | 0 | 2 | 2 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3 |
2,197 | 11.049143 | 11.049143 | 0.06269 | -0.646159 | 0.776087 | 265.309 | 246.157 | 265.131408 | 104 | 0 | 0.302554 | -0.496768 | 0.496768 | 0.302554 | 1.421053 | 2.105263 | 2.684211 | 16.553488 | 10.013401 | 2.365506 | -2.208925 | 2.186914 | -2.379901 | 5.659249 | -0.150716 | 2.717815 | 2.015423 | 431.577034 | 13.828063 | 11.127624 | 11.127624 | 9.096555 | 6.314834 | 6.314834 | 4.708336 | 4.708336 | 3.2817 | 3.2817 | 2.328775 | 2.328775 | -1.59 | 23,351.467905 | 13.832745 | 6.035379 | 3.453828 | 112.077817 | 19.897042 | 17.957445 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 12.132734 | 24.117007 | 13.468494 | 13.151638 | 19.37479 | 5.969305 | 0 | 5.316789 | 0 | 31.594332 | 13.654554 | 29.82892 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 42.98016 | 15.952222 | 0 | 12.487189 | 24.265468 | 0 | 0 | 0 | 67.79 | 12.207933 | 9.901065 | 0 | 12.011146 | 12.965578 | 11.312963 | 6.923737 | 7.109798 | 24.265468 | 5.316789 | 9.473726 | 10.282043 | 0 | 11.049143 | 12.989135 | 1.101437 | 0.437206 | 7.654755 | -0.439186 | 1.79985 | 1.625616 | 0.5 | 19 | 2 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 5 | 4 | 0 | 1 | 1 | 2 | 0.5021 | 70.0495 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O |
2,198 | 4.506501 | 4.506501 | 0.83225 | 0.83225 | 0.89982 | 265.36 | 246.208 | 265.157898 | 102 | 0 | 0.116098 | -0.370486 | 0.370486 | 0.116098 | 0.9 | 1.6 | 2.25 | 15.185811 | 10.162448 | 2.123253 | -2.24729 | 2.163938 | -2.344448 | 5.87544 | 0.866084 | 3.016146 | 1.793592 | 563.303692 | 13.62311 | 11.496357 | 11.496357 | 9.915816 | 7.027924 | 7.027924 | 4.932401 | 4.932401 | 3.421753 | 3.421753 | 2.414736 | 2.414736 | -2.29 | 86,237.643763 | 12.729115 | 6.239139 | 3.17717 | 119.512395 | 10.216698 | 5.83562 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 48.530937 | 17.696186 | 18.776899 | 13.089513 | 0 | 11.523006 | 0 | 5.316789 | 4.992405 | 6.544756 | 24.534179 | 66.227122 | 0 | 0 | 10.216698 | 5.687386 | 0 | 0 | 25.469889 | 6.544756 | 0 | 5.563451 | 65.656075 | 0 | 0 | 0 | 27.63 | 0 | 0 | 0 | 0 | 0 | 32.014645 | 11.250838 | 0 | 0 | 75.872774 | 0 | 0 | 0 | 6.860159 | 3.350936 | 2.54417 | 1.087763 | 21.076555 | 0 | 3.580418 | 0 | 0.235294 | 20 | 1 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 1 | 3 | 5 | 0 | 0 | 0 | 3 | 2.6949 | 84.2387 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 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 | 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 | C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3 |
2,199 | 11.428896 | 11.428896 | 0.387685 | -0.876852 | 0.637361 | 222.243 | 212.163 | 222.06808 | 82 | 0 | 0.336454 | -0.477607 | 0.477607 | 0.336454 | 0.823529 | 1.294118 | 1.764706 | 16.36564 | 9.968547 | 2.122093 | -2.069213 | 2.276595 | -1.985604 | 6.15435 | 0.07009 | 2.34987 | 2.606456 | 675.155875 | 11.828063 | 9.051614 | 9.051614 | 8.270857 | 5.409782 | 5.409782 | 3.998991 | 3.998991 | 2.985126 | 2.985126 | 2.24411 | 2.24411 | -2.35 | 11,843.343381 | 9.846331 | 3.594842 | 1.457691 | 98.11543 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 48.530937 | 27.611264 | 0 | 5.563451 | 9.901065 | 27.514202 | 0 | 0 | 0 | 0 | 0 | 60.160755 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 0 | 0 | 10.357989 | 54.597304 | 0 | 21.544897 | 0 | 37.3 | 5.969305 | 9.901065 | 0 | 0 | 5.563451 | 21.544897 | 0 | 0 | 54.597304 | 0 | 0 | 0 | 0 | 11.428896 | 12.885117 | 0.387685 | -0.876852 | 17.175153 | 0 | 0 | 0 | 0 | 17 | 1 | 2 | 0 | 0 | 0 | 3 | 0 | 3 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 3.6912 | 68.4133 | 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 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O |
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