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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,600 | 11.055467 | 11.055467 | 0.258386 | -0.669433 | 0.336108 | 222.2 | 212.12 | 222.064057 | 84 | 0 | 0.274155 | -0.288368 | 0.288368 | 0.274155 | 1.1875 | 1.9375 | 2.5625 | 16.469668 | 10.106569 | 2.025384 | -1.992111 | 2.064086 | -2.180086 | 5.945017 | -0.12363 | 2.347702 | 2.864298 | 428.582135 | 11.966255 | 8.175025 | 8.175025 | 7.668234 | 4.337513 | 4.337513 | 2.875778 | 2.875778 | 1.787713 | 1.787713 | 1.057308 | 1.057308 | -2.18 | 4,023.960994 | 11.892359 | 5.64037 | 3.19235 | 91.120882 | 0 | 0 | 0 | 0 | 11.814359 | 0 | 20.00358 | 10.960193 | 0 | 0 | 12.132734 | 23.772206 | 11.639472 | 0 | 20.00358 | 17.89038 | 0 | 10.960193 | 0 | 0 | 0 | 41.468391 | 0 | 0 | 10.960193 | 0 | 0 | 0 | 22.228866 | 4.794537 | 0 | 15.92144 | 30.341488 | 0 | 6.07602 | 0 | 98.66 | 11.814359 | 9.589074 | 0 | 5.563451 | 5.563451 | 6.07602 | 29.168947 | 12.132734 | 0 | 0 | 10.414506 | 0 | 0 | 21.748365 | 16.666266 | 3.787016 | -1.3066 | 6.248136 | 2.523484 | 0 | 0 | 0 | 16 | 4 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 6 | 3 | 0 | 0 | 0 | 1 | 0.3242 | 54.6579 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(=C1)C(=O)NO)C=CC(=O)NO |
2,601 | 8.389278 | 8.389278 | 0.231504 | -0.231504 | 0.592743 | 204.62 | 199.58 | 204.020274 | 68 | 0 | 0.236723 | -0.27646 | 0.27646 | 0.236723 | 1.357143 | 2.071429 | 2.642857 | 35.495691 | 10.312716 | 1.939171 | -1.98217 | 2.139883 | -1.953523 | 6.303795 | 1.337559 | 2.193891 | 2.772783 | 422.860556 | 10.388905 | 7.029006 | 7.784935 | 6.75755 | 3.654777 | 4.032741 | 2.306168 | 2.742604 | 1.333225 | 1.568323 | 0.753478 | 0.943766 | -2.04 | 1,518.1725 | 10.043612 | 4.858095 | 2.779865 | 86.029976 | 0 | 12.138443 | 0 | 5.711685 | 0 | 0 | 5.425791 | 0 | 15.625191 | 0 | 17.667307 | 18.199101 | 5.022633 | 5.687386 | 0 | 23.000011 | 10.523783 | 0 | 5.101408 | 0 | 5.425791 | 29.288102 | 0 | 12.138443 | 5.425791 | 5.687386 | 0 | 11.60094 | 5.711685 | 0 | 22.662226 | 0 | 29.366876 | 5.022633 | 0 | 0 | 71.97 | 0 | 0 | 0 | 5.711685 | 10.71002 | 0 | 0 | 36.403911 | 0 | 10.527199 | 22.124723 | 0 | 5.709428 | 0 | 20.892567 | 2.939885 | 0 | 10.069232 | 0 | 0 | 0 | 0 | 14 | 1 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 1 | 5 | 2 | 0 | 0 | 0 | 1 | 2.15506 | 53.7357 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N |
2,602 | 10.942324 | 10.942324 | 0.207755 | -1.166212 | 0.660384 | 268.316 | 252.188 | 268.121178 | 102 | 0 | 0.345962 | -0.477115 | 0.477115 | 0.345962 | 1.25 | 1.85 | 2.35 | 16.365771 | 9.895139 | 2.235609 | -2.366904 | 2.359414 | -2.340096 | 5.962098 | -0.131598 | 2.447502 | 2.077975 | 609.362337 | 14.11252 | 11.224581 | 11.224581 | 9.685872 | 6.946558 | 6.946558 | 5.356882 | 5.356882 | 4.016505 | 4.016505 | 3.222285 | 3.222285 | -2.28 | 46,757.074659 | 12.738622 | 5.009247 | 2.158985 | 117.487728 | 10.006437 | 11.642326 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 5.261892 | 0 | 0 | 60.582395 | 18.776899 | 0 | 9.901065 | 17.732712 | 5.261892 | 0 | 0 | 25.683286 | 17.989423 | 34.396193 | 0 | 6.069221 | 4.89991 | 5.687386 | 0 | 0 | 24.165345 | 17.63618 | 11.331113 | 29.531998 | 17.705839 | 0 | 6.07602 | 0 | 64.33 | 5.969305 | 4.794537 | 0 | 5.573105 | 0 | 44.336251 | 22.890309 | 6.069221 | 12.132734 | 4.89991 | 10.368419 | 0 | 0 | 13.380381 | 17.822275 | 4.569736 | -1.166212 | 5.818012 | 5.838193 | 2.237614 | 0 | 0.375 | 20 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 1 | 4 | 2 | 0 | 0 | 0 | 3 | 2.37698 | 76.5228 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC2=CC(=CC3=C2N(C1)CCC3)C=C(C#N)C(=O)O |
2,603 | 13.229212 | 13.229212 | 0.003527 | -0.952175 | 0.551923 | 386.491 | 360.283 | 386.188195 | 148 | 0 | 0.335201 | -0.477639 | 0.477639 | 0.335201 | 0.689655 | 1.172414 | 1.793103 | 16.365583 | 9.626268 | 2.368121 | -2.415635 | 2.455767 | -2.336084 | 6.106943 | 0.069653 | 2.695382 | 1.750099 | 1,151.827225 | 20.974327 | 17.374076 | 17.374076 | 13.582154 | 10.053063 | 10.053063 | 9.439116 | 9.439116 | 6.46439 | 6.46439 | 4.416587 | 4.416587 | -2.94 | 2,783,248.922085 | 19.379623 | 6.55041 | 3.351134 | 170.93103 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 58.026784 | 69.836444 | 11.126903 | 5.563451 | 14.695602 | 22.524999 | 0 | 0 | 0 | 51.366573 | 0 | 82.414561 | 0 | 0 | 0 | 0 | 0 | 0 | 16.859078 | 10.829981 | 0 | 77.942924 | 54.597304 | 0 | 10.772448 | 0 | 54.37 | 5.969305 | 9.589074 | 0 | 22.176677 | 11.126903 | 23.614092 | 11.126903 | 24.265468 | 18.199101 | 39.827683 | 5.106527 | 0 | 0 | 24.395504 | 10.833592 | 4.353402 | -0.955702 | 16.566482 | 2.245861 | 9.060861 | 0 | 0.307692 | 29 | 1 | 3 | 1 | 0 | 1 | 3 | 0 | 3 | 2 | 1 | 3 | 3 | 0 | 0 | 0 | 4 | 6.118 | 116.0678 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)(C)C)C |
2,604 | 11.125324 | 11.125324 | 0.040722 | -0.280278 | 0.440415 | 166.18 | 156.1 | 166.074228 | 64 | 0 | 0.313088 | -0.452195 | 0.452195 | 0.313088 | 1.916667 | 2.75 | 3.333333 | 16.533117 | 10.119357 | 2.197789 | -2.154205 | 2.009981 | -2.34564 | 5.743902 | -0.146004 | 2.154522 | 2.321128 | 229.702584 | 8.811555 | 6.617081 | 6.617081 | 5.842535 | 3.660979 | 3.660979 | 2.411254 | 2.411254 | 1.503715 | 1.503715 | 0.892524 | 0.892524 | -1.5 | 646.356737 | 8.595238 | 4.3928 | 2.274078 | 71.007492 | 10.053652 | 0 | 6.606882 | 0 | 0 | 5.969305 | 9.786942 | 0 | 0 | 6.42335 | 5.920434 | 0 | 6.544756 | 18.801198 | 9.5314 | 12.307841 | 0 | 5.316789 | 10.910311 | 0 | 19.696395 | 0 | 0 | 12.343784 | 5.316789 | 0 | 0 | 0 | 32.004235 | 9.5314 | 18.26169 | 0 | 4.992405 | 0 | 0 | 0 | 50.69 | 0 | 4.794537 | 0 | 18.494093 | 13.089513 | 0 | 0 | 6.338535 | 0 | 16.229628 | 11.160213 | 4.741713 | 0 | 15.024394 | 2.847998 | 0 | 1.764182 | 0 | 6.522152 | 1.099561 | 0 | 0.5 | 12 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | -0.5895 | 44.6437 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | C#CCOC(=O)C1CNC=NC1 |
2,605 | 12.172156 | 12.172156 | 0.099493 | -0.099493 | 0.645274 | 294.741 | 283.653 | 294.055991 | 102 | 0 | 0.255888 | -0.345101 | 0.345101 | 0.255888 | 1 | 1.761905 | 2.666667 | 35.495697 | 10.036135 | 2.237654 | -1.978166 | 2.354426 | -2.029531 | 6.374708 | -0.110325 | 2.974269 | 1.948433 | 908.049037 | 14.396977 | 10.982365 | 11.738294 | 10.237183 | 6.625157 | 7.003122 | 4.955962 | 5.333926 | 3.696856 | 3.994947 | 2.698482 | 2.956637 | -2.52 | 133,877.775674 | 12.238164 | 4.500117 | 1.858069 | 125.793365 | 10.300767 | 5.15311 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 47.999142 | 18.208754 | 33.290319 | 0 | 4.794537 | 45.747555 | 0 | 4.983979 | 0 | 0 | 5.316789 | 64.810949 | 0 | 0 | 5.316789 | 5.687386 | 0 | 11.60094 | 10.891158 | 4.794537 | 0 | 11.126903 | 48.530937 | 5.15311 | 22.55205 | 0 | 44.89 | 0 | 4.794537 | 0 | 5.90718 | 10.726214 | 27.717214 | 0 | 0 | 54.606957 | 10.300767 | 11.60094 | 0 | 6.289021 | 15.301103 | 4.416048 | 4.181458 | -0.099493 | 15.50677 | 1.849537 | 0 | 0 | 0 | 21 | 2 | 3 | 0 | 1 | 1 | 2 | 1 | 3 | 1 | 2 | 4 | 1 | 0 | 0 | 0 | 4 | 4.314 | 86.2514 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2 |
2,606 | 11.067373 | 11.067373 | 0.051159 | -3.672558 | 0.739718 | 265.298 | 254.21 | 265.063346 | 94 | 0 | 0.237548 | -0.383534 | 0.383534 | 0.237548 | 1.111111 | 1.777778 | 2.333333 | 32.233116 | 10.293404 | 2.06314 | -2.057321 | 2.168195 | -2.113526 | 7.887599 | 0.597588 | 2.282458 | 2.211327 | 654.223186 | 13.173362 | 9.237974 | 10.054471 | 8.448508 | 4.924164 | 6.470483 | 3.522499 | 5.083922 | 2.143485 | 3.072717 | 1.316538 | 1.831977 | -2.19 | 10,134.114397 | 12.271752 | 4.588692 | 2.930151 | 103.918213 | 11.050456 | 17.963046 | 0 | 10.023291 | 0 | 0 | 0 | 23.524728 | 0 | 0 | 0 | 24.265468 | 11.753753 | 4.895483 | 8.417797 | 27.346403 | 0 | 9.967957 | 5.138974 | 4.895483 | 11.050456 | 36.659155 | 0 | 0 | 16.18943 | 17.323112 | 0 | 0 | 18.385754 | 10.023291 | 0 | 0 | 41.554639 | 0 | 0 | 0 | 123.99 | 10.023291 | 8.417797 | 0 | 4.895483 | 17.323112 | 0 | 18.460054 | 18.199101 | 0 | 15.284746 | 10.872641 | 22.134746 | 0 | 7.770717 | 7.950586 | 6.17363 | 0.860659 | 7.535812 | 1.32974 | 0 | -3.672558 | 0 | 18 | 5 | 7 | 0 | 0 | 0 | 1 | 1 | 2 | 6 | 3 | 8 | 3 | 0 | 0 | 0 | 2 | 0.4498 | 67.5423 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N |
2,607 | 12.275955 | 12.275955 | 0.113762 | -1.259802 | 0.672381 | 367.814 | 353.702 | 367.039355 | 126 | 0 | 0.353399 | -0.476529 | 0.476529 | 0.353399 | 1.375 | 2.041667 | 2.666667 | 35.495707 | 10.024614 | 2.53879 | -2.484919 | 2.408929 | -2.70482 | 7.999075 | -0.150361 | 2.585086 | 1.714485 | 739.494529 | 17.430357 | 12.308644 | 13.88107 | 11.413591 | 7.090356 | 8.517075 | 5.343079 | 6.904315 | 3.863284 | 5.614236 | 2.636845 | 4.186797 | -2.03 | 232,419.899411 | 16.814767 | 6.463588 | 2.766199 | 146.36938 | 16.156983 | 23.154594 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 41.932775 | 5.563451 | 5.752854 | 5.032286 | 19.490139 | 41.14649 | 0 | 10.216698 | 5.733667 | 17.457554 | 5.752854 | 46.624612 | 0 | 0 | 11.050456 | 0 | 0 | 23.362825 | 44.958669 | 14.383612 | 0 | 11.605292 | 41.061161 | 0 | 0 | 0 | 112.73 | 35.241219 | 19.490139 | 0 | 16.482179 | 5.563451 | 4.89991 | 11.761885 | 24.265468 | 6.066367 | 5.316789 | 17.334607 | 0 | 7.19769 | 36.906313 | 11.429902 | 6.317976 | -1.979195 | 7.071759 | 0 | 0 | 0 | 0.266667 | 24 | 4 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 3 | 9 | 4 | 0 | 1 | 1 | 3 | 0.6213 | 88.9079 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl |
2,608 | 12.324446 | 12.324446 | 0.011961 | -1.151184 | 0.559704 | 363.395 | 346.259 | 363.088892 | 132 | 0 | 0.352115 | -0.507967 | 0.507967 | 0.352115 | 1.36 | 2 | 2.6 | 32.166637 | 10.012025 | 2.534364 | -2.489532 | 2.397406 | -2.705384 | 7.998328 | -0.150444 | 2.584811 | 1.706859 | 776.479796 | 18.3006 | 13.300543 | 14.117039 | 11.807438 | 7.535664 | 8.584419 | 5.899359 | 7.004352 | 4.193883 | 5.618068 | 2.851405 | 4.144161 | -2.52 | 328,694.869696 | 17.307807 | 6.413499 | 2.959542 | 147.225289 | 21.263511 | 28.904106 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 12.132734 | 30.193027 | 5.752854 | 0 | 24.596666 | 29.54555 | 0 | 10.216698 | 5.733667 | 24.381292 | 5.752854 | 41.099064 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 11.761885 | 50.065197 | 14.383612 | 0 | 18.52903 | 35.535612 | 0 | 0 | 0 | 132.96 | 35.241219 | 24.596666 | 0 | 11.446551 | 16.88941 | 0 | 40.927263 | 6.923737 | 0 | 5.316789 | 5.733667 | 0 | 1.400842 | 37.218783 | 20.717921 | 7.001585 | -1.607011 | 4.094672 | 0 | 1.673209 | 0 | 0.3125 | 25 | 5 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 4 | 9 | 4 | 0 | 1 | 1 | 3 | 0.1505 | 90.3937 | 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(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O |
2,609 | 12.642948 | 12.642948 | 0.03598 | -1.11709 | 0.542038 | 416.504 | 398.36 | 416.073324 | 144 | 0 | 0.352382 | -0.476558 | 0.476558 | 0.352382 | 1.25 | 2.035714 | 2.714286 | 32.16668 | 10.02137 | 2.540005 | -2.487281 | 2.399456 | -2.704499 | 7.998349 | -0.688604 | 3.189809 | 1.488208 | 943.353049 | 19.672998 | 14.777705 | 16.410698 | 13.541714 | 8.701793 | 10.630201 | 6.516271 | 8.653509 | 4.631934 | 6.847955 | 3.360845 | 5.399563 | -2.65 | 3,023,390.075485 | 18.701213 | 7.764647 | 3.546297 | 169.218242 | 10.423316 | 17.112753 | 18.938444 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 9.361637 | 0 | 23.098671 | 12.132734 | 11.44643 | 28.335839 | 6.420822 | 24.057239 | 40.882336 | 0 | 10.216698 | 0 | 24.381292 | 5.752854 | 64.252876 | 0 | 0 | 9.883888 | 0 | 0 | 23.098671 | 44.958669 | 27.34919 | 0 | 4.877147 | 59.375729 | 0 | 0 | 0 | 90.59 | 12.011146 | 19.490139 | 0 | 29.306093 | 17.870715 | 4.877147 | 27.998581 | 0 | 52.672685 | 5.316789 | 0 | 1.878678 | 2.965852 | 38.988934 | 13.987841 | 0.718075 | -1.221566 | 8.680949 | 3.930426 | 0.404144 | 0 | 0.263158 | 28 | 2 | 7 | 0 | 2 | 2 | 0 | 2 | 2 | 5 | 2 | 9 | 6 | 0 | 1 | 1 | 4 | 1.0169 | 104.3445 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4 |
2,610 | 12.427691 | 12.427691 | 0.163189 | -1.255404 | 0.534481 | 396.446 | 380.318 | 396.044978 | 138 | 0 | 0.352261 | -0.476559 | 0.476559 | 0.352261 | 1.423077 | 2.192308 | 2.807692 | 32.16668 | 10.02496 | 2.537194 | -2.489517 | 2.399354 | -2.703343 | 7.998375 | -0.150523 | 3.090277 | 1.691538 | 788.670447 | 18.844571 | 13.760237 | 15.39323 | 12.379918 | 7.732758 | 9.661166 | 5.748702 | 7.88594 | 3.930856 | 6.146877 | 2.778977 | 4.80974 | -2.33 | 697,024.439176 | 18.460759 | 7.502018 | 3.606102 | 156.73648 | 15.160179 | 23.719635 | 0 | 5.90718 | 5.90718 | 11.938611 | 19.283521 | 4.794537 | 0 | 23.098671 | 6.066367 | 11.44643 | 23.126843 | 6.420822 | 29.021539 | 46.851641 | 0 | 10.216698 | 0 | 24.760272 | 12.359736 | 33.660088 | 0 | 0 | 5.316789 | 0 | 0 | 23.098671 | 57.534856 | 30.335833 | 0 | 11.800884 | 28.782941 | 0 | 0 | 0 | 113.01 | 29.261504 | 24.284676 | 0 | 24.631923 | 11.325958 | 9.777057 | 30.022408 | 0 | 17.512797 | 5.316789 | 4.736863 | 4.874784 | 2.788077 | 49.155327 | 13.543659 | 0.203165 | -2.226898 | 2.924041 | 0.178732 | 1.059113 | 0 | 0.375 | 26 | 2 | 8 | 0 | 2 | 2 | 0 | 1 | 1 | 7 | 2 | 10 | 6 | 0 | 1 | 1 | 3 | 0.5923 | 94.3405 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O |
2,611 | 12.685743 | 12.685743 | 0.189366 | -1.458855 | 0.365463 | 461.505 | 444.369 | 461.070733 | 162 | 0 | 0.253709 | -0.543195 | 0.543195 | 0.253709 | 1.387097 | 2.129032 | 2.774194 | 32.167942 | 10.017514 | 2.52674 | -2.505334 | 2.409212 | -2.710572 | 8.005478 | -0.301281 | 3.191006 | 1.461085 | 1,058.719586 | 22.120591 | 16.165787 | 17.79878 | 14.879918 | 9.147536 | 11.181889 | 6.822646 | 8.870137 | 4.858772 | 7.295277 | 3.296856 | 5.631778 | -2.9 | 11,036,106.906826 | 21.336546 | 8.686573 | 4.028606 | 184.413982 | 20.324381 | 11.415714 | 6.103966 | 5.156436 | 11.814359 | 0 | 14.488984 | 4.681803 | 0 | 16.860567 | 42.09372 | 21.563326 | 18.553379 | 11.666345 | 24.596666 | 41.307435 | 0 | 30.423953 | 7.047672 | 22.676117 | 11.505707 | 47.165431 | 0 | 0 | 10.423316 | 0 | 0 | 23.52377 | 70.918778 | 21.431284 | 0 | 11.667418 | 46.758416 | 0 | 0 | 0 | 153.37 | 35.303345 | 24.596666 | 0 | 11.449893 | 22.045846 | 4.89991 | 28.205573 | 37.379507 | 0 | 20.842241 | 0 | 1.459408 | 2.579682 | 38.021154 | 35.560267 | 0.717596 | -2.137766 | 7.398962 | -1.430779 | 0 | 1.664811 | 0.333333 | 31 | 2 | 11 | 0 | 2 | 2 | 1 | 1 | 2 | 11 | 2 | 13 | 7 | 0 | 1 | 1 | 4 | -1.5603 | 107.9795 | 1 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)[O-] |
2,612 | 12.713521 | 12.713521 | 0.078255 | -1.418433 | 0.371888 | 462.513 | 444.369 | 462.07801 | 162 | 0 | 0.352159 | -0.476561 | 0.476561 | 0.352159 | 1.354839 | 2.096774 | 2.741935 | 32.167942 | 10.017514 | 2.539775 | -2.491709 | 2.411676 | -2.704848 | 8.00548 | -0.151373 | 3.191006 | 1.461085 | 1,058.719586 | 22.120591 | 16.204752 | 17.837745 | 14.879918 | 9.167019 | 11.201372 | 6.840341 | 8.887832 | 4.867999 | 7.304504 | 3.308437 | 5.643359 | -2.9 | 11,036,106.906826 | 21.336546 | 8.686573 | 4.028606 | 184.413982 | 15.529843 | 17.112753 | 6.103966 | 5.156436 | 11.814359 | 5.969305 | 14.488984 | 9.47634 | 0 | 16.860567 | 42.09372 | 21.563326 | 18.553379 | 0 | 24.596666 | 41.307435 | 0 | 30.423953 | 7.047672 | 22.676117 | 11.505707 | 47.165431 | 0 | 0 | 5.316789 | 0 | 0 | 23.52377 | 76.025305 | 21.431284 | 0 | 11.667418 | 46.758416 | 0 | 0 | 0 | 150.54 | 35.303345 | 24.596666 | 0 | 5.697039 | 27.7987 | 0 | 33.105483 | 37.379507 | 0 | 20.842241 | 0 | 1.475033 | 2.635237 | 38.234888 | 33.617311 | 0.901207 | -1.752141 | 7.463074 | -1.418433 | 0 | 1.677156 | 0.333333 | 31 | 3 | 11 | 0 | 2 | 2 | 1 | 1 | 2 | 10 | 3 | 13 | 7 | 0 | 1 | 1 | 4 | -0.2256 | 110.6083 | 1 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O |
2,613 | 12.842666 | 12.842666 | 0.096641 | -1.225401 | 0.27597 | 490.523 | 472.379 | 490.072924 | 172 | 0 | 0.352159 | -0.476561 | 0.476561 | 0.352159 | 1.393939 | 2.151515 | 2.787879 | 32.167942 | 10.016694 | 2.541553 | -2.491937 | 2.412605 | -2.705228 | 8.005483 | -0.153544 | 3.232288 | 1.481728 | 1,122.986246 | 23.534805 | 17.151386 | 18.784379 | 15.917923 | 9.615927 | 11.65028 | 7.050152 | 9.097643 | 5.036432 | 7.472938 | 3.493613 | 5.828535 | -3.39 | 29,518,387.992167 | 22.79148 | 9.621755 | 4.431857 | 195.259757 | 15.160179 | 17.112753 | 0 | 11.260403 | 18.28658 | 5.969305 | 19.283521 | 9.47634 | 0 | 16.860567 | 42.09372 | 15.999875 | 24.116831 | 0 | 29.021539 | 47.779656 | 0 | 30.423953 | 7.047672 | 22.676117 | 11.505707 | 47.165431 | 0 | 0 | 5.316789 | 0 | 0 | 23.52377 | 77.390999 | 30.962684 | 0 | 11.667418 | 46.758416 | 0 | 0 | 0 | 156.61 | 35.303345 | 24.284676 | 0 | 12.16926 | 27.7987 | 0 | 33.105483 | 37.379507 | 0 | 20.842241 | 4.736863 | 6.402939 | 2.608799 | 49.683831 | 23.443515 | 0.909885 | -1.785205 | 7.45087 | -1.221674 | 0.169992 | 1.67038 | 0.315789 | 33 | 2 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 11 | 2 | 14 | 9 | 0 | 1 | 1 | 4 | -0.0449 | 115.5385 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O |
2,614 | 12.481827 | 12.481827 | 0.129473 | -1.26498 | 0.36564 | 423.472 | 406.336 | 423.055877 | 148 | 0 | 0.352261 | -0.476559 | 0.476559 | 0.352261 | 1.392857 | 2.107143 | 2.75 | 32.16781 | 10.028386 | 2.537147 | -2.489424 | 2.399709 | -2.703822 | 8.000207 | -0.150351 | 2.681577 | 1.620086 | 844.554289 | 20.258784 | 14.784801 | 16.417794 | 13.379918 | 8.23725 | 10.271604 | 5.964153 | 8.1179 | 4.035634 | 6.387293 | 2.781545 | 4.804079 | -2.53 | 1,545,832.827935 | 20.210617 | 8.652187 | 4.304246 | 168.438874 | 15.160179 | 23.719635 | 0 | 5.90718 | 5.90718 | 11.938611 | 24.2675 | 4.794537 | 0 | 23.52377 | 0 | 12.132734 | 35.538866 | 5.752854 | 29.021539 | 47.27674 | 0 | 15.200677 | 0 | 23.234934 | 18.112589 | 35.796565 | 0 | 0 | 5.316789 | 0 | 0 | 23.52377 | 68.271689 | 23.915012 | 0 | 6.923737 | 40.692049 | 0 | 0 | 0 | 125.9 | 29.261504 | 24.284676 | 0 | 23.963955 | 11.325958 | 9.795393 | 30.447507 | 24.526421 | 0 | 10.300767 | 4.736863 | 4.881676 | 2.640163 | 53.223581 | 11.675564 | 0.182388 | -2.175414 | 2.777423 | 3.24883 | 1.045789 | 0 | 0.352941 | 28 | 2 | 9 | 0 | 2 | 2 | 0 | 1 | 1 | 8 | 2 | 11 | 7 | 0 | 1 | 1 | 3 | 0.4754 | 101.2785 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O |
2,615 | 12.5703 | 12.5703 | 0.126424 | -1.410962 | 0.365826 | 453.511 | 440.407 | 453.022737 | 152 | 0 | 0.253254 | -0.543195 | 0.543195 | 0.253254 | 1.413793 | 2.241379 | 2.896552 | 32.194712 | 10.030577 | 2.522923 | -2.504105 | 2.410385 | -2.709626 | 8.014502 | -0.301278 | 3.345806 | 1.437412 | 990.913744 | 20.543241 | 14.841604 | 17.291094 | 13.935561 | 8.248517 | 11.099367 | 6.077678 | 9.586782 | 4.131501 | 7.529419 | 2.887304 | 6.187857 | -2.52 | 4,550,942.278741 | 19.781621 | 8.076872 | 3.970578 | 175.667861 | 15.217853 | 29.295414 | 4.339656 | 5.90718 | 5.90718 | 0 | 14.488984 | 4.681803 | 0 | 27.05793 | 23.098671 | 22.923612 | 11.505707 | 11.666345 | 19.490139 | 52.644221 | 0 | 40.621317 | 0 | 29.223863 | 11.505707 | 22.605088 | 0 | 0 | 10.423316 | 0 | 0 | 34.860556 | 76.009614 | 20.928368 | 6.923737 | 5.007624 | 21.93712 | 0 | 0 | 0 | 158.92 | 29.199378 | 19.490139 | 0 | 12.241796 | 17.078812 | 9.347279 | 50.769589 | 0 | 6.923737 | 31.039604 | 0 | 1.948016 | 4.171712 | 37.605559 | 33.058545 | 0.453131 | -1.574612 | -0.807087 | 1.28193 | 1.69614 | 0 | 0.428571 | 29 | 1 | 12 | 0 | 2 | 2 | 0 | 2 | 2 | 13 | 1 | 15 | 7 | 0 | 1 | 1 | 4 | -1.97078 | 100.2427 | 1 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-] |
2,616 | 12.598077 | 12.598077 | 0.015313 | -1.160962 | 0.40519 | 454.519 | 440.407 | 454.030014 | 152 | 0 | 0.352158 | -0.476561 | 0.476561 | 0.352158 | 1.413793 | 2.241379 | 2.896552 | 32.194712 | 10.030577 | 2.53635 | -2.490297 | 2.412819 | -2.703842 | 8.014503 | -0.150373 | 3.345806 | 1.437412 | 990.913744 | 20.543241 | 14.88057 | 17.330059 | 13.935561 | 8.268 | 11.11885 | 6.095373 | 9.604477 | 4.140728 | 7.538646 | 2.898886 | 6.199439 | -2.52 | 4,550,942.278741 | 19.781621 | 8.076872 | 3.970578 | 175.667861 | 10.423316 | 34.992453 | 4.339656 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 9.47634 | 0 | 27.05793 | 23.098671 | 22.923612 | 11.505707 | 0 | 19.490139 | 52.644221 | 0 | 40.621317 | 0 | 29.223863 | 11.505707 | 22.605088 | 0 | 0 | 5.316789 | 0 | 0 | 34.860556 | 81.116141 | 20.928368 | 6.923737 | 5.007624 | 21.93712 | 0 | 0 | 0 | 156.09 | 29.199378 | 19.490139 | 0 | 12.241796 | 17.078812 | 9.347279 | 50.769589 | 0 | 6.923737 | 31.039604 | 0 | 1.978425 | 4.242892 | 37.819293 | 31.125597 | 0.626743 | -1.188987 | -0.779309 | 1.290194 | 1.718486 | 0 | 0.428571 | 29 | 2 | 12 | 0 | 2 | 2 | 0 | 2 | 2 | 12 | 2 | 15 | 7 | 0 | 1 | 1 | 4 | -0.63608 | 102.8715 | 1 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O |
2,617 | 13.419508 | 13.419508 | 0.102642 | -2.008888 | 0.088685 | 627.662 | 598.43 | 627.152966 | 228 | 0 | 0.352162 | -0.476561 | 0.476561 | 0.352162 | 1.238095 | 1.952381 | 2.52381 | 32.167944 | 9.971342 | 2.666167 | -2.556248 | 2.468623 | -2.813706 | 8.005751 | -0.192769 | 3.372717 | 1.492132 | 1,352.086051 | 30.929992 | 22.966742 | 24.599735 | 19.871153 | 12.596366 | 14.630719 | 9.407975 | 11.419003 | 6.879803 | 9.350286 | 4.596445 | 7.024092 | -3.75 | 1,301,942,859.647907 | 31.191488 | 12.235486 | 5.409542 | 246.668118 | 30.483405 | 17.112753 | 0 | 11.063616 | 11.632165 | 23.814779 | 28.977968 | 14.270877 | 0 | 16.860567 | 11.761885 | 29.847349 | 45.297446 | 6.103966 | 43.717141 | 59.152909 | 0 | 45.540561 | 7.047672 | 42.248577 | 38.249774 | 11.270144 | 0 | 0 | 10.633577 | 4.794537 | 0 | 23.52377 | 142.243617 | 35.757221 | 0 | 13.847474 | 16.42658 | 0 | 0 | 0 | 229.49 | 58.873804 | 38.980278 | 0 | 36.837016 | 15.629451 | 23.771592 | 28.267335 | 13.971409 | 0 | 26.159029 | 4.736863 | 6.844581 | 2.333996 | 79.288388 | 35.469643 | -1.841558 | -4.86891 | -2.74065 | -1.496216 | 3.147738 | 2.779654 | 0.590909 | 42 | 4 | 18 | 0 | 3 | 3 | 0 | 1 | 1 | 14 | 4 | 20 | 10 | 0 | 2 | 2 | 4 | -2.8354 | 143.126 | 1 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 6 | 5 | 0 | 0 | 0 | 7 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC |
2,618 | 12.401669 | 12.401669 | 0.07638 | -1.231519 | 0.313896 | 395.422 | 382.318 | 395.035811 | 136 | 0 | 0.352465 | -0.493127 | 0.493127 | 0.352465 | 1.538462 | 2.269231 | 2.807692 | 32.16668 | 10.026183 | 2.533979 | -2.488938 | 2.405522 | -2.691525 | 7.998441 | -0.148701 | 3.041159 | 1.850029 | 876.833466 | 19.007707 | 13.078274 | 14.711267 | 12.383448 | 7.166983 | 9.095391 | 5.274422 | 7.269096 | 3.819137 | 5.795203 | 2.622943 | 4.510873 | -2.86 | 680,003.203461 | 17.946842 | 6.801837 | 2.820268 | 154.604246 | 21.263511 | 22.806681 | 10.828598 | 5.8831 | 5.90718 | 5.969305 | 9.694447 | 9.778516 | 0 | 28.005736 | 12.654956 | 10.749986 | 11.132916 | 0 | 19.802129 | 45.803754 | 0 | 15.200677 | 5.176882 | 11.415714 | 11.486521 | 45.789255 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 49.141995 | 9.589074 | 4.907065 | 5.693928 | 40.365144 | 0 | 5.697039 | 0 | 158.21 | 29.175298 | 24.709194 | 0 | 22.219565 | 11.325958 | 16.236696 | 23.217968 | 0 | 0 | 22.056585 | 5.733667 | 0 | 2.377799 | 39.909951 | 25.873101 | 5.502753 | -2.054003 | -0.908844 | 1.401927 | 3.563985 | 0 | 0.214286 | 26 | 5 | 10 | 0 | 2 | 2 | 0 | 1 | 1 | 10 | 4 | 12 | 6 | 0 | 1 | 1 | 3 | 1.0738 | 96.7447 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C=CC1=C(N2C(C(C2=O)NC(=C(C3=CSC(=N3)N)N=O)O)SC1)C(=O)O |
2,619 | 13.304382 | 13.304382 | 0.005063 | -0.971764 | 0.183122 | 604.667 | 576.443 | 604.141004 | 218 | 0 | 0.350448 | -0.453253 | 0.453253 | 0.350448 | 1.317073 | 2.073171 | 2.682927 | 32.166681 | 9.974624 | 2.538695 | -2.486382 | 2.410448 | -2.702877 | 7.998406 | -0.16545 | 3.538083 | 1.54325 | 1,453.662532 | 29.896612 | 22.827003 | 24.459996 | 19.400104 | 12.17626 | 14.104667 | 9.82034 | 11.81168 | 5.757538 | 7.955961 | 3.636647 | 5.626522 | -4.18 | 866,582,892.081985 | 29.794249 | 12.136412 | 6.594774 | 242.514299 | 29.778922 | 30.482602 | 12.318567 | 5.8831 | 17.829018 | 11.938611 | 19.283521 | 9.778516 | 4.983979 | 23.098671 | 11.231733 | 33.770969 | 16.203105 | 16.619458 | 37.906614 | 64.654005 | 0 | 20.184655 | 10.570703 | 39.110662 | 25.203201 | 45.57093 | 0 | 0 | 11.050456 | 6.014659 | 0 | 23.098671 | 75.217769 | 33.489463 | 12.338728 | 37.036215 | 38.87879 | 0 | 6.07602 | 0 | 188.54 | 47.190556 | 19.178149 | 0 | 23.303371 | 11.325958 | 16.834238 | 35.108378 | 32.357771 | 12.999757 | 20.440458 | 24.462133 | 15.60432 | 2.795424 | 66.146584 | 5.71025 | 7.546845 | -2.371368 | -1.148415 | 4.69005 | 6.196023 | 1.246956 | 0.4 | 41 | 3 | 14 | 0 | 2 | 2 | 0 | 2 | 2 | 14 | 2 | 16 | 9 | 0 | 1 | 1 | 4 | 1.82962 | 148.9011 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=COC(=N4)N)SC2)OC(=O)COC(=O)C(C)(C)C |
2,620 | 12.892833 | 12.892833 | 0.061522 | -1.366846 | 0.212041 | 480.572 | 456.38 | 480.12496 | 172 | 0 | 0.275863 | -0.543191 | 0.543191 | 0.275863 | 1.4375 | 2.15625 | 2.75 | 32.166681 | 10.01557 | 2.533937 | -2.507812 | 2.40606 | -2.714626 | 7.998385 | -0.892545 | 3.372561 | 1.517605 | 1,015.601658 | 23.043241 | 17.698634 | 19.331627 | 15.237001 | 10.088793 | 12.017201 | 8.225947 | 10.220621 | 5.907879 | 7.921403 | 4.412809 | 6.2958 | -2.64 | 15,128,126.132967 | 22.550256 | 8.713409 | 4.068205 | 192.4076 | 30.27214 | 30.764196 | 10.843243 | 0 | 11.814359 | 0 | 14.488984 | 4.983979 | 0 | 23.098671 | 5.155713 | 0 | 29.547664 | 31.803529 | 28.810758 | 51.725579 | 0 | 15.200677 | 5.155713 | 24.257357 | 45.27826 | 22.344135 | 0 | 0 | 16.156983 | 5.131558 | 0 | 23.098671 | 88.822575 | 19.2212 | 0 | 18.535571 | 21.805919 | 0 | 0 | 0 | 150.04 | 29.199378 | 19.490139 | 0 | 22.234211 | 17.870715 | 41.750973 | 23.771592 | 5.380063 | 0 | 22.504152 | 10.571256 | 0.757092 | 2.570578 | 47.670482 | 19.603006 | 6.386774 | -2.06025 | -0.890745 | 2.208235 | 2.528098 | 3.393396 | 0.526316 | 32 | 3 | 11 | 0 | 3 | 3 | 0 | 1 | 1 | 10 | 2 | 13 | 7 | 0 | 2 | 2 | 4 | -1.2799 | 117.1475 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-] |
2,621 | 12.920611 | 12.920611 | 0.049589 | -1.116846 | 0.214291 | 481.58 | 456.38 | 481.132236 | 172 | 0 | 0.352359 | -0.476558 | 0.476558 | 0.352359 | 1.4375 | 2.15625 | 2.75 | 32.166681 | 10.01557 | 2.547168 | -2.494341 | 2.408551 | -2.708965 | 7.998387 | -0.892541 | 3.372561 | 1.517605 | 1,015.601658 | 23.043241 | 17.737599 | 19.370593 | 15.237001 | 10.108276 | 12.036684 | 8.243643 | 10.238316 | 5.917106 | 7.930631 | 4.42439 | 6.307382 | -2.64 | 15,128,126.132967 | 22.550256 | 8.713409 | 4.068205 | 192.4076 | 25.477603 | 36.461235 | 10.843243 | 0 | 11.814359 | 5.969305 | 14.488984 | 9.778516 | 0 | 23.098671 | 5.155713 | 0 | 29.547664 | 20.137185 | 28.810758 | 51.725579 | 0 | 15.200677 | 5.155713 | 24.257357 | 45.27826 | 22.344135 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 93.929102 | 19.2212 | 0 | 18.535571 | 21.805919 | 0 | 0 | 0 | 147.21 | 29.199378 | 19.490139 | 0 | 22.234211 | 12.29761 | 47.324077 | 23.771592 | 5.380063 | 0 | 22.504152 | 10.571256 | 0.78487 | 2.6053 | 47.900745 | 17.595547 | 6.588648 | -1.714625 | -0.862967 | 2.239485 | 2.608914 | 3.420749 | 0.526316 | 32 | 4 | 11 | 0 | 3 | 3 | 0 | 1 | 1 | 9 | 3 | 13 | 7 | 0 | 2 | 2 | 4 | 0.0548 | 119.7763 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O |
2,622 | 12.85245 | 12.85245 | 0.088025 | -1.217871 | 0.172027 | 511.571 | 494.435 | 511.051478 | 174 | 0 | 0.352159 | -0.476561 | 0.476561 | 0.352159 | 1.484848 | 2.272727 | 2.878788 | 32.168025 | 10.025649 | 2.540283 | -2.489998 | 2.410479 | -2.706797 | 8.005501 | -0.14974 | 3.403582 | 1.493369 | 1,176.036513 | 23.697942 | 17.159061 | 19.608551 | 15.81177 | 9.199606 | 12.113612 | 6.685446 | 9.622618 | 4.655392 | 7.765788 | 3.191332 | 6.074017 | -3.18 | 27,389,785.33943 | 22.994207 | 9.358639 | 4.377057 | 198.147498 | 20.994572 | 29.916478 | 10.843243 | 5.156436 | 11.814359 | 5.969305 | 14.488984 | 14.460319 | 0 | 28.197353 | 16.917598 | 15.999875 | 23.933442 | 0 | 24.327728 | 63.487464 | 0 | 35.407932 | 12.203385 | 16.57215 | 24.349172 | 22.344135 | 0 | 0 | 11.050456 | 5.131558 | 0 | 34.860556 | 88.724239 | 26.268872 | 0 | 5.693928 | 26.962356 | 0 | 0 | 0 | 190.81 | 29.199378 | 19.490139 | 0 | 22.234211 | 22.235248 | 11.336786 | 40.21528 | 12.427735 | 0 | 30.981932 | 10.571256 | 1.472125 | 3.749715 | 47.555553 | 28.966208 | 6.169383 | -1.771276 | -0.924044 | 0 | 0 | 2.949004 | 0.375 | 33 | 4 | 14 | 0 | 2 | 2 | 0 | 2 | 2 | 14 | 3 | 17 | 8 | 0 | 1 | 1 | 4 | -0.8698 | 119.2789 | 1 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 7 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O |
2,623 | 12.9071 | 12.9071 | 0.027634 | -1.664842 | 0.181615 | 470.538 | 454.41 | 470.038053 | 160 | 0 | 0.284334 | -0.543195 | 0.543195 | 0.284334 | 1.533333 | 2.3 | 2.9 | 32.169088 | 9.981468 | 2.653316 | -2.563639 | 2.465753 | -2.807243 | 8.006989 | -0.302113 | 3.13739 | 1.776868 | 945.300318 | 21.888541 | 15.855045 | 18.304535 | 14.351408 | 8.399731 | 11.588785 | 6.090742 | 9.087369 | 4.306997 | 7.577017 | 2.970493 | 5.849054 | -2.28 | 4,691,364.546713 | 22.406216 | 9.247367 | 3.995359 | 183.286715 | 19.954716 | 5.373873 | 0 | 11.063616 | 11.632165 | 0 | 14.488984 | 4.681803 | 5.261892 | 28.622452 | 11.761885 | 15.999875 | 25.663177 | 29.241273 | 24.227002 | 53.06932 | 5.261892 | 30.423953 | 7.047672 | 16.255295 | 30.121212 | 11.270144 | 0 | 6.069221 | 10.423316 | 0 | 0 | 35.285655 | 84.1109 | 26.168146 | 11.331113 | 0 | 16.42658 | 0 | 0 | 0 | 166.16 | 28.882523 | 19.490139 | 0 | 22.9556 | 16.482395 | 16.661795 | 35.31537 | 7.047672 | 6.069221 | 20.842241 | 9.998755 | 6.792826 | 3.603849 | 38.010603 | 33.767376 | -1.409877 | -2.019728 | 1.908858 | 0 | 0 | 2.929425 | 0.533333 | 30 | 1 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 13 | 1 | 15 | 9 | 0 | 1 | 1 | 3 | -2.06302 | 105.4677 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-] |
2,624 | 12.934877 | 12.934877 | 0.015288 | -1.637064 | 0.201128 | 471.546 | 454.41 | 471.04533 | 160 | 0 | 0.352162 | -0.476561 | 0.476561 | 0.352162 | 1.533333 | 2.3 | 2.9 | 32.169088 | 9.981468 | 2.66111 | -2.553821 | 2.467574 | -2.804253 | 8.00699 | -0.191764 | 3.13739 | 1.776868 | 945.300318 | 21.888541 | 15.894011 | 18.3435 | 14.351408 | 8.419214 | 11.608268 | 6.108437 | 9.105064 | 4.316224 | 7.586244 | 2.982075 | 5.860635 | -2.28 | 4,691,364.546713 | 22.406216 | 9.247367 | 3.995359 | 183.286715 | 15.160179 | 11.070912 | 0 | 11.063616 | 11.632165 | 5.969305 | 14.488984 | 9.47634 | 5.261892 | 28.622452 | 11.761885 | 15.999875 | 25.663177 | 17.574929 | 24.227002 | 53.06932 | 5.261892 | 30.423953 | 7.047672 | 16.255295 | 30.121212 | 11.270144 | 0 | 6.069221 | 5.316789 | 0 | 0 | 35.285655 | 89.217427 | 26.168146 | 11.331113 | 0 | 16.42658 | 0 | 0 | 0 | 163.33 | 28.882523 | 19.490139 | 0 | 22.9556 | 16.482395 | 16.661795 | 35.31537 | 7.047672 | 6.069221 | 20.842241 | 9.998755 | 6.828859 | 3.669405 | 38.224338 | 31.809513 | -1.208488 | -1.613493 | 1.915803 | 0 | 0 | 2.957396 | 0.533333 | 30 | 2 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 12 | 2 | 15 | 9 | 0 | 1 | 1 | 3 | -0.72832 | 108.0965 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O |
2,625 | 13.030878 | 13.030878 | 0.008881 | -1.718144 | 0.144136 | 519.587 | 498.419 | 519.066459 | 180 | 0 | 0.352162 | -0.480064 | 0.480064 | 0.352162 | 1.424242 | 2.151515 | 2.727273 | 32.169089 | 9.981467 | 2.661285 | -2.553877 | 2.467745 | -2.804293 | 8.00689 | -0.191764 | 3.187732 | 1.701265 | 1,002.843973 | 24.336134 | 17.456959 | 19.906449 | 15.617934 | 9.300041 | 12.489095 | 6.917383 | 9.958668 | 4.764219 | 8.295834 | 3.142581 | 6.342154 | -2.34 | 16,109,958.337053 | 25.286114 | 10.289146 | 4.956915 | 199.554724 | 26.000374 | 17.112753 | 0 | 11.063616 | 11.632165 | 11.938611 | 19.283521 | 9.47634 | 0 | 28.622452 | 11.761885 | 15.999875 | 31.41603 | 5.752854 | 34.128066 | 59.038625 | 0 | 30.423953 | 12.781339 | 22.297136 | 30.121212 | 11.270144 | 0 | 0 | 11.050456 | 0 | 0 | 35.285655 | 106.335101 | 30.962684 | 0 | 0 | 16.42658 | 0 | 0 | 0 | 202.86 | 40.893669 | 24.284676 | 0 | 28.708454 | 10.729541 | 16.661795 | 35.31537 | 7.047672 | 0 | 20.842241 | 15.577058 | 6.817571 | 3.496529 | 49.309813 | 31.942796 | 4.045733 | -3.315078 | -1.119637 | 0 | 0 | 2.905606 | 0.5625 | 33 | 5 | 14 | 0 | 2 | 2 | 0 | 1 | 1 | 13 | 4 | 17 | 11 | 0 | 1 | 1 | 3 | -1.84 | 118.0947 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 5 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)O |
2,626 | 12.960905 | 12.960905 | 0.121441 | -1.249542 | 0.133936 | 584.683 | 564.523 | 584.027631 | 196 | 0 | 0.352158 | -0.480964 | 0.480964 | 0.352158 | 1.351351 | 2.108108 | 2.72973 | 32.19476 | 10.02565 | 2.540387 | -2.49003 | 2.41729 | -2.706789 | 8.014674 | -0.14974 | 3.424285 | 1.469618 | 1,336.174008 | 26.852642 | 19.288238 | 22.554224 | 17.599463 | 10.445478 | 14.175981 | 7.659254 | 11.960017 | 5.253328 | 9.653498 | 3.609436 | 7.866988 | -3.15 | 143,454,248.081385 | 26.900134 | 11.07646 | 5.580359 | 225.709713 | 26.101099 | 29.916478 | 15.182899 | 0 | 11.814359 | 11.938611 | 19.283521 | 14.762494 | 0 | 34.435457 | 16.917598 | 12.496842 | 21.762917 | 12.11475 | 34.228792 | 80.793555 | 0 | 20.184655 | 5.155713 | 29.099928 | 24.349172 | 32.91521 | 0 | 0 | 11.050456 | 5.131558 | 0 | 46.197342 | 84.576795 | 30.436559 | 6.923737 | 16.265003 | 26.145575 | 0 | 0 | 0 | 197.4 | 35.168684 | 24.284676 | 0 | 34.407886 | 26.236689 | 11.336786 | 52.250326 | 6.923737 | 0 | 20.440458 | 15.677783 | 0.616504 | 4.975364 | 63.853903 | 26.349296 | 6.69555 | -2.886317 | -0.958999 | -0.132229 | 1.723351 | 1.263578 | 0.35 | 37 | 5 | 13 | 0 | 2 | 2 | 0 | 2 | 2 | 13 | 4 | 17 | 10 | 0 | 1 | 1 | 4 | 0.99872 | 138.6717 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O |
2,627 | 13.547822 | 13.547822 | 0.08822 | -1.54469 | 0.146724 | 644.672 | 618.464 | 644.135124 | 232 | 0 | 0.324987 | -0.543195 | 0.543195 | 0.324987 | 1.159091 | 1.886364 | 2.522727 | 32.167944 | 10.007094 | 2.530339 | -2.506419 | 2.410642 | -2.714389 | 8.005503 | -0.301293 | 3.422552 | 1.314989 | 1,562.591959 | 31.706013 | 23.328929 | 24.961922 | 21.010147 | 13.251286 | 15.285639 | 9.825073 | 11.872564 | 7.187251 | 9.623757 | 4.852978 | 7.1879 | -4.65 | 5,274,769,017.989464 | 30.79621 | 12.52724 | 5.786629 | 257.516841 | 30.541079 | 23.207066 | 0 | 11.063616 | 5.90718 | 17.845474 | 28.977968 | 9.47634 | 0 | 16.860567 | 23.894619 | 40.619798 | 38.187648 | 11.666345 | 38.980278 | 59.152909 | 0 | 45.540561 | 7.047672 | 29.537728 | 31.139976 | 41.099064 | 0 | 5.749512 | 15.740105 | 4.794537 | 5.749512 | 23.52377 | 118.19834 | 31.020358 | 0 | 18.52903 | 40.692049 | 0 | 0 | 0 | 223.09 | 53.086693 | 38.980278 | 0 | 41.605223 | 22.174207 | 4.89991 | 57.370951 | 13.971409 | 0 | 26.159029 | 0 | 1.421849 | 2.430609 | 79.890849 | 37.651038 | 0.352871 | -4.663575 | 1.761352 | 0 | 2.024158 | 1.630849 | 0.4 | 44 | 3 | 17 | 0 | 3 | 3 | 1 | 1 | 2 | 14 | 3 | 19 | 9 | 0 | 2 | 2 | 5 | -2.4467 | 149.9242 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 1 | 1 | 6 | 6 | 0 | 0 | 0 | 7 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-] |
2,628 | 13.560168 | 13.560168 | 0.082303 | -1.423982 | 0.144538 | 645.68 | 618.464 | 645.142401 | 232 | 0 | 0.352159 | -0.507967 | 0.507967 | 0.352159 | 1.136364 | 1.863636 | 2.5 | 32.167944 | 10.007094 | 2.542944 | -2.493001 | 2.413087 | -2.709035 | 8.005505 | -0.153187 | 3.422552 | 1.314989 | 1,562.591959 | 31.706013 | 23.367894 | 25.000888 | 21.010147 | 13.270768 | 15.305122 | 9.842768 | 11.890259 | 7.196478 | 9.632984 | 4.86456 | 7.199482 | -4.65 | 5,274,769,017.989464 | 30.79621 | 12.52724 | 5.786629 | 257.516841 | 25.746542 | 28.904106 | 0 | 11.063616 | 5.90718 | 23.814779 | 28.977968 | 14.270877 | 0 | 16.860567 | 23.894619 | 40.619798 | 38.187648 | 0 | 38.980278 | 59.152909 | 0 | 45.540561 | 7.047672 | 29.537728 | 31.139976 | 41.099064 | 0 | 5.749512 | 10.633577 | 4.794537 | 5.749512 | 23.52377 | 123.304868 | 31.020358 | 0 | 18.52903 | 40.692049 | 0 | 0 | 0 | 220.26 | 53.086693 | 38.980278 | 0 | 41.605223 | 22.174207 | 4.89991 | 57.370951 | 13.971409 | 0 | 26.159029 | 0 | 1.437474 | 2.486165 | 80.132463 | 35.642534 | 0.536482 | -4.261014 | 1.840158 | 0 | 2.042544 | 1.643195 | 0.4 | 44 | 4 | 17 | 0 | 3 | 3 | 1 | 1 | 2 | 13 | 4 | 19 | 9 | 0 | 2 | 2 | 5 | -1.112 | 152.553 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 1 | 1 | 6 | 5 | 0 | 0 | 0 | 7 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O |
2,629 | 12.647069 | 12.647069 | 0.176634 | -1.569295 | 0.203529 | 454.466 | 438.338 | 454.049663 | 160 | 0 | 0.302451 | -0.543193 | 0.543193 | 0.302451 | 1.466667 | 2.2 | 2.766667 | 32.166681 | 10.022791 | 2.528191 | -2.502642 | 2.397145 | -2.712764 | 7.998385 | -0.301353 | 3.126348 | 1.771753 | 972.940147 | 21.999271 | 15.73949 | 17.372483 | 14.23929 | 8.38982 | 10.318227 | 6.074266 | 8.06894 | 4.139064 | 6.152588 | 2.873311 | 4.748349 | -3.13 | 4,041,551.635242 | 21.575802 | 8.706448 | 4.088769 | 177.623867 | 30.525972 | 30.826321 | 10.843243 | 0 | 11.814359 | 5.969305 | 19.283521 | 4.983979 | 0 | 23.098671 | 5.155713 | 0 | 23.629758 | 11.666345 | 33.859128 | 57.694884 | 0 | 15.200677 | 5.155713 | 18.339451 | 25.203201 | 22.344135 | 0 | 0 | 16.156983 | 5.131558 | 0 | 23.098671 | 70.23379 | 28.7526 | 0 | 12.617665 | 21.805919 | 0 | 0 | 0 | 176.34 | 35.168684 | 24.284676 | 0 | 40.167051 | 0 | 16.236696 | 31.175482 | 0 | 0 | 20.294068 | 10.47053 | 4.850653 | 2.318668 | 57.544337 | 18.83099 | 5.464805 | -3.347919 | -0.995218 | 0 | 0.919196 | 1.247821 | 0.375 | 30 | 3 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 12 | 2 | 14 | 7 | 0 | 1 | 1 | 3 | -1.9572 | 103.7611 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-] |
2,630 | 12.659415 | 12.659415 | 0.164762 | -1.319295 | 0.207944 | 455.474 | 438.338 | 455.05694 | 160 | 0 | 0.352261 | -0.476559 | 0.476559 | 0.352261 | 1.466667 | 2.2 | 2.766667 | 32.166681 | 10.022791 | 2.541311 | -2.48892 | 2.399729 | -2.707149 | 7.998386 | -0.150049 | 3.126348 | 1.771753 | 972.940147 | 21.999271 | 15.778455 | 17.411449 | 14.23929 | 8.409302 | 10.33771 | 6.091961 | 8.086635 | 4.148291 | 6.161815 | 2.884893 | 4.75993 | -3.13 | 4,041,551.635242 | 21.575802 | 8.706448 | 4.088769 | 177.623867 | 25.731435 | 36.52336 | 10.843243 | 0 | 11.814359 | 11.938611 | 19.283521 | 9.778516 | 0 | 23.098671 | 5.155713 | 0 | 23.629758 | 0 | 33.859128 | 57.694884 | 0 | 15.200677 | 5.155713 | 18.339451 | 25.203201 | 22.344135 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 75.340317 | 28.7526 | 0 | 12.617665 | 21.805919 | 0 | 0 | 0 | 173.51 | 35.168684 | 24.284676 | 0 | 34.593946 | 5.573105 | 16.236696 | 31.175482 | 0 | 0 | 20.294068 | 10.47053 | 4.878431 | 2.35339 | 57.790226 | 16.864347 | 5.666679 | -2.981886 | -0.967441 | 0 | 0.974821 | 1.254765 | 0.375 | 30 | 4 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 11 | 3 | 14 | 7 | 0 | 1 | 1 | 3 | -0.6225 | 106.3899 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O |
2,631 | 12.820972 | 12.820972 | 0.11174 | -1.453378 | 0.094589 | 561.649 | 542.497 | 561.02288 | 188 | 0 | 0.351718 | -0.47745 | 0.47745 | 0.351718 | 1.314286 | 2.028571 | 2.571429 | 32.26594 | 9.996075 | 2.589246 | -2.584212 | 2.53247 | -2.772413 | 8.387937 | -0.16617 | 3.154148 | 1.437357 | 1,147.377243 | 25.490835 | 18.158101 | 21.424087 | 16.574224 | 9.742058 | 13.535717 | 7.404674 | 12.203226 | 5.289762 | 10.700129 | 3.611102 | 8.272643 | -2.41 | 36,012,620.000001 | 25.676016 | 9.919331 | 4.715149 | 214.347342 | 30.900284 | 21.225987 | 5.724986 | 11.063616 | 5.90718 | 11.938611 | 9.589074 | 14.270877 | 0 | 16.860567 | 35.285655 | 15.999875 | 25.663177 | 10.781925 | 34.128066 | 70.80051 | 0 | 30.423953 | 12.781339 | 20.837265 | 25.160261 | 21.080417 | 0 | 0 | 11.050456 | 0 | 0 | 47.04754 | 99.914279 | 30.962684 | 0 | 0 | 26.236853 | 0 | 0 | 0 | 202.86 | 45.006903 | 24.284676 | 0 | 16.478964 | 22.235248 | 23.52377 | 35.31537 | 11.947582 | 0 | 20.842241 | 15.577058 | 6.600057 | 4.610149 | 49.132169 | 33.149421 | 4.279766 | -3.254439 | 0 | 0 | 0.11174 | 3.121136 | 0.470588 | 35 | 5 | 14 | 0 | 3 | 3 | 0 | 1 | 1 | 14 | 4 | 18 | 9 | 0 | 2 | 2 | 4 | -0.9241 | 127.8447 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 5 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3CC(C3SC2)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)C(=O)O |
2,632 | 12.754348 | 12.754348 | 0.115838 | -1.484104 | 0.097593 | 545.606 | 530.486 | 544.99158 | 180 | 0 | 0.352159 | -0.47745 | 0.47745 | 0.352159 | 1.264706 | 1.970588 | 2.529412 | 32.26594 | 10.031381 | 2.545809 | -2.494363 | 2.525662 | -2.707546 | 8.387938 | -0.150105 | 3.150107 | 1.406153 | 1,158.169976 | 24.731322 | 17.028344 | 20.294331 | 16.095132 | 9.259644 | 13.053303 | 6.926611 | 11.761627 | 4.810958 | 10.094869 | 3.232287 | 7.801426 | -2.7 | 24,011,379.221218 | 24.425381 | 9.509868 | 4.367496 | 207.030377 | 21.263511 | 27.267827 | 0 | 11.063616 | 11.814359 | 11.938611 | 19.283521 | 14.270877 | 0 | 16.860567 | 35.285655 | 15.999875 | 18.553379 | 4.237168 | 34.185741 | 76.70769 | 0 | 30.423953 | 12.781339 | 21.15412 | 11.505707 | 21.080417 | 0 | 0 | 11.050456 | 0 | 0 | 47.04754 | 92.48376 | 31.020358 | 0 | 0 | 26.236853 | 0 | 0 | 0 | 210.7 | 51.230938 | 29.079213 | 0 | 15.687061 | 16.482395 | 28.42368 | 28.205573 | 7.047672 | 0 | 20.842241 | 10.840195 | 0.801622 | 4.283551 | 60.766451 | 32.368516 | 4.879956 | -4.330506 | -0.922863 | 0 | 0 | 1.653272 | 0.375 | 34 | 5 | 14 | 0 | 3 | 3 | 0 | 1 | 1 | 13 | 4 | 18 | 8 | 0 | 2 | 2 | 4 | -1.3716 | 122.0327 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 5 | 3 | 0 | 0 | 0 | 5 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)SC2)C(=O)O |
2,633 | 12.803379 | 12.803379 | 0.000917 | -1.17669 | 0.264561 | 525.642 | 502.458 | 525.103513 | 182 | 0 | 0.352159 | -0.476561 | 0.476561 | 0.352159 | 1.411765 | 2.205882 | 2.882353 | 32.168025 | 10.027556 | 2.536536 | -2.490535 | 2.410646 | -2.703084 | 8.005498 | -0.150231 | 3.41316 | 1.406384 | 1,131.610425 | 24.405048 | 18.372133 | 20.821623 | 16.240091 | 10.171952 | 13.085958 | 7.842715 | 10.779887 | 5.111047 | 8.216784 | 3.473704 | 6.424881 | -2.69 | 40,570,993.732995 | 24.435065 | 10.287478 | 5.184852 | 206.67431 | 21.056893 | 17.112753 | 5.131558 | 11.063616 | 5.90718 | 5.969305 | 14.488984 | 14.460319 | 0 | 28.197353 | 11.761885 | 30.095219 | 23.430526 | 18.659506 | 19.490139 | 57.775779 | 0 | 40.307842 | 0 | 29.537728 | 37.879475 | 22.344135 | 0 | 0 | 11.050456 | 5.131558 | 0 | 34.860556 | 101.442766 | 27.34919 | 0 | 5.693928 | 21.806643 | 0 | 0 | 0 | 172.46 | 23.292199 | 19.490139 | 0 | 18.025041 | 39.605491 | 6.544756 | 39.760466 | 10.061866 | 18.995254 | 25.826219 | 5.733667 | 1.667408 | 3.979229 | 44.528555 | 26.411604 | 6.68352 | -1.243996 | -0.782067 | 0.000917 | 1.355084 | 3.899746 | 0.5 | 34 | 4 | 13 | 0 | 2 | 2 | 0 | 2 | 2 | 13 | 3 | 16 | 10 | 0 | 1 | 1 | 4 | -0.6532 | 127.0099 | 1 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 7 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O |
2,634 | 13.62199 | 13.62199 | 0.031899 | -1.269647 | 0.132654 | 695.85 | 658.554 | 695.197808 | 250 | 0 | 0.511146 | -0.430899 | 0.511146 | 0.430899 | 1.217391 | 2 | 2.717391 | 32.168027 | 9.978593 | 2.542405 | -2.493808 | 2.417295 | -2.704294 | 8.005517 | -0.169547 | 3.647203 | 1.273312 | 1,459.496577 | 32.793953 | 25.748148 | 28.197637 | 22.083428 | 14.865796 | 17.779802 | 11.256222 | 14.193394 | 7.452101 | 10.557838 | 5.175081 | 8.126259 | -3.42 | 15,519,108,899.5803 | 33.929359 | 15.446176 | 8.480637 | 277.660882 | 30.160955 | 23.216719 | 5.131558 | 17.353643 | 5.90718 | 12.124671 | 14.488984 | 19.254856 | 0 | 28.197353 | 18.182707 | 55.778505 | 30.354264 | 18.659506 | 33.388738 | 63.931145 | 0 | 40.307842 | 0 | 80.959567 | 37.879475 | 22.344135 | 0 | 0 | 11.050456 | 9.926096 | 0 | 34.860556 | 114.885598 | 41.559778 | 0 | 44.721773 | 21.806643 | 0 | 0 | 0 | 196.99 | 35.737591 | 19.178149 | 0 | 29.881861 | 33.852637 | 38.648865 | 46.684203 | 10.061866 | 18.995254 | 25.826219 | 19.944256 | 17.797947 | 3.968979 | 59.587323 | 16.758432 | 6.832839 | -1.014997 | -0.844479 | 2.144601 | 2.704628 | 3.89806 | 0.62963 | 46 | 3 | 16 | 1 | 2 | 3 | 0 | 2 | 2 | 17 | 2 | 19 | 13 | 1 | 1 | 2 | 5 | 1.6373 | 169.3671 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 7 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 3 | 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 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5 |
2,635 | 12.803231 | 12.803231 | 0.063817 | -1.684739 | 0.405971 | 426.452 | 410.324 | 426.043515 | 150 | 0 | 0.404317 | -0.543193 | 0.543193 | 0.404317 | 1.464286 | 2.214286 | 2.785714 | 32.166681 | 9.976483 | 2.654065 | -2.562823 | 2.459903 | -2.807009 | 7.998713 | -0.302176 | 3.15379 | 1.810302 | 854.429156 | 20.474327 | 14.62952 | 16.262513 | 13.296567 | 7.992314 | 9.920722 | 5.929938 | 8.030713 | 4.254012 | 6.504011 | 3.023699 | 5.147188 | -2.57 | 1,725,921.009353 | 20.171662 | 7.813366 | 3.452702 | 167.189916 | 30.425247 | 11.980755 | 0 | 5.90718 | 11.632165 | 6.09324 | 14.488984 | 4.794537 | 0 | 23.098671 | 6.066367 | 11.44643 | 23.312903 | 18.087166 | 33.758402 | 46.975576 | 0 | 10.216698 | 5.733667 | 17.51968 | 19.469533 | 33.660088 | 0 | 0 | 16.156983 | 4.794537 | 0 | 23.098671 | 59.345206 | 30.278159 | 0 | 4.877147 | 28.782941 | 0 | 0 | 0 | 151.09 | 40.672803 | 24.284676 | 0 | 24.353662 | 0 | 9.777057 | 30.208468 | 12.132734 | 5.380063 | 10.053652 | 10.47053 | 9.970014 | 2.565137 | 49.373704 | 15.215582 | 2.986003 | -2.657125 | 3.592401 | -1.006242 | -0.382078 | 1.25927 | 0.375 | 28 | 3 | 10 | 0 | 2 | 2 | 0 | 1 | 1 | 9 | 2 | 12 | 7 | 0 | 1 | 1 | 3 | -1.2361 | 96.5661 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3 |
2,636 | 12.831009 | 12.831009 | 0.076163 | -1.656961 | 0.409781 | 427.46 | 410.324 | 427.050792 | 150 | 0 | 0.404317 | -0.476559 | 0.476559 | 0.404317 | 1.464286 | 2.214286 | 2.785714 | 32.166681 | 9.976483 | 2.661925 | -2.553095 | 2.461725 | -2.803998 | 7.998715 | -0.192134 | 3.15379 | 1.810302 | 854.429156 | 20.474327 | 14.668485 | 16.301478 | 13.296567 | 8.011797 | 9.940205 | 5.947633 | 8.048408 | 4.263239 | 6.513239 | 3.03528 | 5.158769 | -2.57 | 1,725,921.009353 | 20.171662 | 7.813366 | 3.452702 | 167.189916 | 25.630709 | 17.677794 | 0 | 5.90718 | 11.632165 | 12.062545 | 14.488984 | 9.589074 | 0 | 23.098671 | 6.066367 | 11.44643 | 23.312903 | 6.420822 | 33.758402 | 46.975576 | 0 | 10.216698 | 5.733667 | 17.51968 | 19.469533 | 33.660088 | 0 | 0 | 11.050456 | 4.794537 | 0 | 23.098671 | 64.451733 | 30.278159 | 0 | 4.877147 | 28.782941 | 0 | 0 | 0 | 148.26 | 34.975763 | 24.284676 | 0 | 30.050701 | 0 | 9.777057 | 30.208468 | 6.066367 | 11.44643 | 10.053652 | 10.47053 | 10.0182 | 2.601179 | 49.613064 | 13.225767 | 3.203017 | -2.3115 | 3.60761 | -0.973488 | -0.342078 | 1.274895 | 0.375 | 28 | 4 | 10 | 0 | 2 | 2 | 0 | 1 | 1 | 8 | 3 | 12 | 7 | 0 | 1 | 1 | 3 | 0.0986 | 99.1949 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3 |
2,637 | 12.959167 | 12.959167 | 0.045656 | -1.463473 | 0.147639 | 515.537 | 498.401 | 515.079407 | 180 | 0 | 0.306833 | -0.543192 | 0.543192 | 0.306833 | 1.457143 | 2.285714 | 3 | 32.166687 | 10.02046 | 2.530362 | -2.501852 | 2.397874 | -2.713997 | 7.998362 | -0.662336 | 3.461371 | 1.370483 | 1,414.350281 | 24.689505 | 18.021249 | 19.654242 | 16.884249 | 10.101413 | 11.923565 | 7.431718 | 9.320135 | 5.378819 | 7.261022 | 3.885804 | 5.655615 | -4.05 | 103,073,981.443466 | 22.727933 | 8.952865 | 3.951329 | 204.772629 | 25.789109 | 31.267111 | 11.328402 | 11.53609 | 11.814359 | 5.647177 | 14.488984 | 4.5671 | 9.357519 | 16.277283 | 10.254395 | 6.066367 | 28.924812 | 17.863188 | 28.894827 | 57.568457 | 0 | 29.188297 | 5.155713 | 17.96047 | 18.596319 | 47.817813 | 0 | 0 | 20.724083 | 5.131558 | 0 | 23.294372 | 71.645222 | 25.765957 | 0 | 5.824404 | 47.149121 | 0 | 5.647177 | 0 | 184.11 | 29.199378 | 19.490139 | 0 | 28.909444 | 11.325958 | 22.079574 | 18.871682 | 29.172296 | 10.633467 | 24.928702 | 10.571256 | 7.425312 | 2.207884 | 47.592073 | 21.968367 | 6.391657 | -2.525506 | 2.636661 | 5.159895 | 0.229756 | 1.247234 | 0.263158 | 35 | 3 | 14 | 0 | 2 | 2 | 0 | 3 | 3 | 13 | 2 | 16 | 7 | 0 | 1 | 1 | 5 | -2.4899 | 120.3101 | 1 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 7 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-] |
2,638 | 12.986945 | 12.986945 | 0.035656 | -1.213473 | 0.149995 | 516.545 | 498.401 | 516.086683 | 180 | 0 | 0.352284 | -0.476559 | 0.476559 | 0.352284 | 1.457143 | 2.285714 | 3 | 32.166687 | 10.02046 | 2.543466 | -2.488135 | 2.400466 | -2.708358 | 7.998363 | -0.662313 | 3.461371 | 1.370483 | 1,414.350281 | 24.689505 | 18.060214 | 19.693207 | 16.884249 | 10.120896 | 11.943047 | 7.449413 | 9.33783 | 5.388046 | 7.270249 | 3.897385 | 5.667197 | -4.05 | 103,073,981.443466 | 22.727933 | 8.952865 | 3.951329 | 204.772629 | 20.994572 | 36.96415 | 11.328402 | 11.53609 | 11.814359 | 11.616483 | 14.488984 | 9.361637 | 9.357519 | 16.277283 | 10.254395 | 6.066367 | 28.924812 | 6.196844 | 28.894827 | 57.568457 | 0 | 29.188297 | 5.155713 | 17.96047 | 18.596319 | 47.817813 | 0 | 0 | 15.617556 | 5.131558 | 0 | 23.294372 | 76.75175 | 25.765957 | 0 | 5.824404 | 47.149121 | 0 | 5.647177 | 0 | 181.28 | 29.199378 | 19.490139 | 0 | 28.909444 | 11.325958 | 17.179664 | 23.771592 | 29.172296 | 10.633467 | 24.928702 | 10.571256 | 7.47698 | 2.242606 | 47.822337 | 19.935081 | 6.603939 | -2.169881 | 2.692409 | 5.205928 | 0.269756 | 1.254179 | 0.263158 | 35 | 4 | 14 | 0 | 2 | 2 | 0 | 3 | 3 | 12 | 3 | 16 | 7 | 0 | 1 | 1 | 5 | -1.1552 | 122.9389 | 1 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 7 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)O |
2,639 | 13.518058 | 13.518058 | 0.138744 | -4.083127 | 0.113637 | 657.707 | 628.475 | 657.143195 | 236 | 0 | 0.354331 | -0.476568 | 0.476568 | 0.354331 | 1.088889 | 1.8 | 2.444444 | 32.239766 | 10.011606 | 2.474358 | -2.514904 | 2.39282 | -2.672059 | 7.997327 | -0.688675 | 3.489809 | 1.269528 | 1,759.953543 | 32.30239 | 23.490355 | 25.123348 | 21.407706 | 13.605453 | 16.263373 | 10.38954 | 13.066609 | 7.346557 | 9.506251 | 5.147028 | 6.998471 | -4.74 | 7,442,466,046.041588 | 31.677547 | 13.089931 | 7.32516 | 260.657804 | 30.73052 | 11.73888 | 30.3263 | 5.90718 | 16.025307 | 11.938611 | 14.141824 | 19.140153 | 8.417797 | 11.761885 | 30.331835 | 17.547725 | 30.003449 | 23.495887 | 46.92885 | 45.632982 | 0 | 25.501444 | 0 | 30.423133 | 18.050464 | 94.97048 | 0 | 0 | 15.200677 | 0 | 0 | 11.761885 | 91.270616 | 32.672779 | 0 | 38.145674 | 72.455721 | 0 | 0 | 0 | 222.97 | 57.40156 | 37.809001 | 0 | 36.275175 | 22.452861 | 6.32732 | 11.761885 | 64.325266 | 0 | 20.601534 | 4.55275 | 32.769465 | 1.465646 | 58.140728 | 24.527416 | 1.169513 | -3.913291 | 10.213567 | 4.633838 | 0.492911 | -4.083127 | 0.285714 | 45 | 6 | 15 | 0 | 2 | 2 | 1 | 2 | 3 | 9 | 6 | 17 | 12 | 0 | 1 | 1 | 5 | 0.209 | 158.4973 | 1 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C2N1C(=C(CS2)C[N+]3=CC=C(C=C3)CCS(=O)(=O)O)C(=O)O)NC(=O)C(C4=CC=CC=C4)NC(=O)C5=C(NC=N5)C(=O)O |
2,640 | 13.496183 | 13.496183 | 0.069423 | -1.337319 | 0.15852 | 612.65 | 588.458 | 612.120937 | 218 | 0 | 0.352159 | -0.507967 | 0.507967 | 0.352159 | 1.238095 | 1.97619 | 2.619048 | 32.167943 | 10.004264 | 2.54156 | -2.492818 | 2.412815 | -2.707872 | 8.005499 | -0.150504 | 3.369454 | 1.342906 | 1,669.282888 | 30.128663 | 22.098599 | 23.731592 | 20.044622 | 12.394734 | 14.429088 | 9.419079 | 11.46657 | 6.570244 | 9.006749 | 4.45264 | 6.787562 | -4.64 | 2,012,862,430.953136 | 28.873109 | 11.690583 | 5.59749 | 245.293514 | 25.830611 | 34.467557 | 5.42879 | 11.063616 | 11.814359 | 5.969305 | 24.078058 | 9.47634 | 0 | 16.860567 | 23.894619 | 40.619798 | 36.510518 | 0 | 29.391204 | 47.214614 | 0 | 40.72472 | 7.047672 | 29.537728 | 11.505707 | 74.842981 | 0 | 5.749512 | 16.062368 | 0 | 5.749512 | 23.52377 | 86.916463 | 21.431284 | 6.923737 | 27.657209 | 57.749796 | 0 | 0 | 0 | 212.5 | 46.577189 | 34.185741 | 0 | 34.079161 | 16.423469 | 4.89991 | 64.734252 | 13.971409 | 0 | 31.143008 | 0 | 1.447464 | 2.524111 | 68.148474 | 35.757974 | 0.417379 | -3.018284 | 4.347014 | 1.237405 | 1.652954 | 1.652175 | 0.28 | 42 | 5 | 15 | 0 | 2 | 2 | 1 | 2 | 3 | 12 | 5 | 17 | 9 | 0 | 1 | 1 | 5 | -0.08558 | 149.3202 | 1 | 0 | 0 | 0 | 0 | 5 | 1 | 1 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 5 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O |
2,641 | 13.064486 | 13.064486 | 0.053143 | -1.179528 | 0.219883 | 501.57 | 480.402 | 501.100936 | 176 | 0 | 0.35881 | -0.476382 | 0.476382 | 0.35881 | 1.411765 | 2.235294 | 2.941176 | 32.166681 | 10.033086 | 2.5627 | -2.476079 | 2.40438 | -2.712894 | 8.000438 | -0.590219 | 3.480017 | 1.417927 | 1,272.095276 | 23.982399 | 18.055437 | 19.68843 | 16.401086 | 10.476687 | 12.405094 | 7.858521 | 9.853195 | 5.944073 | 7.882573 | 4.482934 | 6.370408 | -3.45 | 65,625,547.416369 | 22.347558 | 8.722164 | 3.603178 | 201.829682 | 20.994572 | 24.219439 | 28.431054 | 5.697039 | 11.814359 | 5.969305 | 14.488984 | 9.778516 | 4.5671 | 23.098671 | 5.155713 | 18.90801 | 23.430703 | 5.752854 | 28.894827 | 57.422618 | 0 | 15.200677 | 5.155713 | 30.678179 | 18.596319 | 46.357987 | 0 | 0 | 15.617556 | 5.131558 | 0 | 23.098671 | 62.76413 | 32.062843 | 0 | 23.372129 | 34.562393 | 0 | 5.697039 | 0 | 151.09 | 29.199378 | 19.490139 | 0 | 22.234211 | 11.449893 | 36.293179 | 29.335044 | 5.380063 | 22.896677 | 15.45648 | 10.571256 | 1.906933 | 2.54565 | 48.284126 | 17.673716 | 8.541705 | -1.955991 | 3.044009 | 4.668493 | 0 | 1.291359 | 0.333333 | 34 | 4 | 11 | 1 | 2 | 3 | 0 | 2 | 2 | 9 | 3 | 13 | 6 | 0 | 1 | 1 | 5 | 0.2053 | 124.6089 | 1 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)[N+]4=CC=CC5=C4CCC5)C(=O)O |
2,642 | 13.142551 | 13.142551 | 0.038153 | -1.299154 | 0.142368 | 571.634 | 542.402 | 571.14067 | 208 | 0 | 0.511396 | -0.428484 | 0.511396 | 0.428484 | 1.289474 | 2 | 2.578947 | 32.166681 | 10.022 | 2.545599 | -2.492686 | 2.405381 | -2.708226 | 7.998392 | -0.170283 | 3.243431 | 1.731759 | 1,160.307184 | 28.197942 | 21.633337 | 23.26633 | 17.855593 | 11.255071 | 13.183479 | 8.994789 | 10.989462 | 4.93268 | 6.946204 | 3.498968 | 5.374005 | -3.37 | 121,706,799.475332 | 29.189885 | 11.997717 | 6.733218 | 226.359921 | 34.835496 | 35.517529 | 10.843243 | 6.290027 | 11.814359 | 12.124671 | 14.488984 | 14.573053 | 0 | 23.098671 | 5.155713 | 26.344316 | 25.166451 | 6.606882 | 42.963189 | 57.880945 | 0 | 15.200677 | 5.155713 | 51.00174 | 32.312998 | 22.344135 | 0 | 0 | 11.050456 | 9.926096 | 0 | 23.098671 | 89.420725 | 38.168652 | 0 | 33.388877 | 21.805919 | 0 | 0 | 0 | 180.97 | 47.245822 | 19.178149 | 0 | 28.841093 | 11.325958 | 11.336786 | 43.18519 | 20.771212 | 0 | 15.45648 | 29.518708 | 20.525325 | 2.446543 | 61.105403 | 7.492734 | 5.350581 | -1.823521 | -0.964935 | -2.313812 | 6.382512 | 2.715837 | 0.545455 | 38 | 3 | 14 | 0 | 2 | 2 | 0 | 1 | 1 | 14 | 2 | 16 | 9 | 0 | 1 | 1 | 3 | 1.2171 | 136.8701 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 4 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC)OC(=O)OC(C)(C)C |
2,643 | 13.10714 | 13.10714 | 0.03534 | -1.283969 | 0.136109 | 557.607 | 530.391 | 557.125019 | 202 | 0 | 0.511126 | -0.431489 | 0.511126 | 0.431489 | 1.243243 | 1.972973 | 2.567568 | 32.166681 | 10.022001 | 2.545415 | -2.492665 | 2.405142 | -2.708224 | 7.998391 | -0.169136 | 3.250325 | 1.737326 | 1,119.638947 | 27.275292 | 20.710687 | 22.34368 | 17.564988 | 10.94135 | 12.869757 | 7.94696 | 9.941633 | 4.875087 | 6.888612 | 3.445139 | 5.320177 | -3.37 | 96,190,576.687878 | 28.205212 | 12.246478 | 6.499547 | 219.994979 | 34.835496 | 29.916478 | 10.843243 | 6.290027 | 11.814359 | 12.124671 | 14.488984 | 14.573053 | 0 | 23.098671 | 5.155713 | 19.420579 | 25.166451 | 12.710848 | 42.963189 | 57.880945 | 0 | 15.200677 | 5.155713 | 44.580918 | 32.312998 | 22.344135 | 0 | 0 | 11.050456 | 9.926096 | 0 | 23.098671 | 89.923641 | 38.168652 | 0 | 26.46514 | 21.805919 | 0 | 0 | 0 | 180.97 | 47.748737 | 19.178149 | 0 | 28.841093 | 11.325958 | 11.336786 | 43.18519 | 13.847474 | 0 | 15.45648 | 29.518708 | 20.228584 | 2.447237 | 60.768776 | 7.490011 | 6.151283 | -1.813585 | -0.960994 | -2.707683 | 4.681401 | 2.71497 | 0.52381 | 37 | 3 | 14 | 0 | 2 | 2 | 0 | 1 | 1 | 14 | 2 | 16 | 10 | 0 | 1 | 1 | 3 | 0.827 | 132.2531 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 4 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC |
2,644 | 12.502325 | 12.502325 | 0.046128 | -1.173777 | 0.545075 | 389.433 | 370.281 | 389.104542 | 142 | 0 | 0.352465 | -0.507967 | 0.507967 | 0.352465 | 1.37037 | 2.037037 | 2.62963 | 32.166637 | 10.007003 | 2.536893 | -2.489822 | 2.403205 | -2.705643 | 7.998453 | -0.150406 | 2.650887 | 1.737985 | 849.057998 | 19.714814 | 14.455243 | 15.27174 | 12.845443 | 8.235022 | 9.283777 | 6.144268 | 7.24926 | 4.400645 | 5.702822 | 3.048312 | 4.366851 | -2.78 | 907,674.224365 | 18.994733 | 7.453069 | 3.428942 | 159.265571 | 21.263511 | 28.904106 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 24.284774 | 30.193027 | 5.752854 | 0 | 24.596666 | 29.54555 | 0 | 10.216698 | 5.733667 | 24.381292 | 5.752854 | 53.251104 | 0 | 5.749512 | 11.050456 | 0 | 5.749512 | 11.761885 | 50.065197 | 14.383612 | 0 | 18.52903 | 47.687652 | 0 | 0 | 0 | 132.96 | 35.241219 | 24.596666 | 0 | 11.446551 | 16.88941 | 0 | 40.927263 | 19.075777 | 0 | 5.316789 | 5.733667 | 0 | 1.389545 | 37.7312 | 20.925929 | 6.934896 | -1.707546 | 4.058473 | 3.39479 | 1.772712 | 0 | 0.277778 | 27 | 5 | 8 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 4 | 9 | 5 | 0 | 1 | 1 | 3 | 0.7067 | 99.5337 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O |
2,645 | 12.384921 | 12.384921 | 0.16095 | -1.225809 | 0.460474 | 365.411 | 346.259 | 365.104542 | 134 | 0 | 0.355719 | -0.497752 | 0.497752 | 0.355719 | 1.48 | 2.24 | 2.84 | 32.166637 | 9.971387 | 2.545141 | -2.486359 | 2.399747 | -2.711571 | 7.998252 | -0.150787 | 2.638193 | 1.693783 | 714.558748 | 18.137464 | 13.598441 | 14.414937 | 11.951596 | 7.803369 | 8.852124 | 5.845067 | 6.95006 | 4.398351 | 5.651712 | 3.030814 | 4.342796 | -2.26 | 401,480.207205 | 17.559419 | 6.927854 | 3.045605 | 148.292122 | 20.893846 | 23.216719 | 5.697039 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 18.22806 | 18.414748 | 0 | 12.862651 | 24.227002 | 29.54555 | 0 | 10.216698 | 5.733667 | 30.299198 | 12.862651 | 35.257369 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 58.110307 | 19.120475 | 0 | 12.841643 | 35.257369 | 0 | 0 | 0 | 121.96 | 35.241219 | 19.490139 | 0 | 11.456204 | 12.173675 | 16.893836 | 18.871682 | 0 | 18.22806 | 5.316789 | 10.47053 | 5.062756 | 1.345512 | 37.353866 | 11.537415 | 6.634018 | -1.568857 | -1.596804 | 7.196338 | 0 | 1.369089 | 0.4375 | 25 | 4 | 8 | 1 | 2 | 3 | 0 | 0 | 0 | 6 | 3 | 9 | 5 | 0 | 1 | 1 | 3 | -0.0674 | 91.1259 | 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 | 3 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O |
2,646 | 12.85959 | 12.85959 | 0.053785 | -5.108688 | 0.215166 | 531.548 | 512.396 | 531.064979 | 188 | 0 | 0.253258 | -0.747078 | 0.747078 | 0.253258 | 1.166667 | 1.805556 | 2.361111 | 32.239892 | 10.016202 | 2.533744 | -2.503026 | 2.401466 | -2.713153 | 7.998421 | -0.688638 | 2.819563 | 1.543902 | 1,376.517985 | 26.197942 | 18.396677 | 20.02967 | 16.98509 | 10.457255 | 12.977414 | 8.042609 | 10.604604 | 5.716569 | 8.119795 | 4.046572 | 6.202498 | -3.75 | 64,726,573.561225 | 25.346122 | 9.716308 | 4.823495 | 209.072869 | 25.504271 | 21.533841 | 24.188382 | 11.814359 | 5.90718 | 0 | 19.283521 | 12.984897 | 0 | 11.761885 | 30.331835 | 5.563451 | 23.458692 | 17.229796 | 41.822323 | 45.570856 | 0 | 10.216698 | 5.733667 | 23.210408 | 5.752854 | 77.255303 | 0 | 0 | 20.724083 | 0 | 0 | 11.761885 | 58.729868 | 31.046495 | 0 | 21.171378 | 66.1284 | 0 | 0 | 0 | 193.71 | 50.474623 | 37.255223 | 0 | 29.121552 | 5.573105 | 16.661795 | 48.79189 | 10.633467 | 0 | 5.316789 | 5.733667 | 37.006111 | 1.164753 | 49.777367 | 11.33655 | 5.437831 | -3.999054 | 8.826633 | 3.065056 | 0.076774 | -5.108688 | 0.227273 | 36 | 3 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 9 | 2 | 14 | 8 | 0 | 1 | 1 | 4 | -2.2366 | 121.0908 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N |
2,647 | 12.902992 | 12.902992 | 0.018715 | -4.848688 | 0.195861 | 533.564 | 512.396 | 533.079532 | 188 | 0 | 0.352382 | -0.476558 | 0.476558 | 0.352382 | 1.166667 | 1.805556 | 2.361111 | 32.239892 | 10.016202 | 2.549166 | -2.488804 | 2.403988 | -2.70745 | 7.998423 | -0.688619 | 2.819563 | 1.543902 | 1,376.517985 | 26.197942 | 18.474608 | 20.107601 | 16.98509 | 10.492645 | 13.044619 | 8.082477 | 10.688817 | 5.734981 | 8.156575 | 4.067627 | 6.242499 | -3.75 | 64,726,573.561225 | 25.346122 | 9.716308 | 4.823495 | 209.072869 | 16.156983 | 17.112753 | 24.188382 | 11.814359 | 16.025307 | 5.969305 | 23.836271 | 9.361637 | 8.417797 | 11.761885 | 30.331835 | 5.563451 | 23.458692 | 5.563451 | 41.822323 | 45.570856 | 0 | 10.216698 | 5.733667 | 23.210408 | 5.752854 | 77.255303 | 0 | 0 | 15.617556 | 0 | 0 | 11.761885 | 63.836396 | 31.046495 | 0 | 21.171378 | 66.1284 | 0 | 0 | 0 | 188.05 | 50.474623 | 37.255223 | 0 | 29.121552 | 5.573105 | 4.89991 | 48.160087 | 23.027154 | 0 | 5.316789 | 5.733667 | 35.114344 | 1.208156 | 50.082341 | 9.467961 | 5.734803 | -3.534269 | 9.115942 | 3.117707 | 0.125038 | -4.848688 | 0.227273 | 36 | 5 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 7 | 4 | 14 | 8 | 0 | 1 | 1 | 4 | -0.5593 | 125.571 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N |
2,648 | 13.114328 | 13.114328 | 0.026488 | -1.753219 | 0.147402 | 546.587 | 524.411 | 546.099139 | 194 | 0 | 0.349825 | -0.543191 | 0.543191 | 0.349825 | 1.351351 | 2.054054 | 2.648649 | 32.166681 | 10.019301 | 2.531707 | -2.500339 | 2.397777 | -2.713974 | 7.998364 | -0.688623 | 3.279137 | 1.551045 | 1,323.781459 | 26.905048 | 19.61242 | 21.245413 | 17.490908 | 10.832462 | 12.76087 | 8.566011 | 10.560685 | 5.537757 | 7.551281 | 3.562691 | 5.445683 | -3.98 | 130,887,863.905689 | 26.093498 | 10.17803 | 5.266772 | 218.156211 | 30.895637 | 17.109642 | 29.781687 | 5.601051 | 11.814359 | 5.969305 | 14.488984 | 14.345615 | 0 | 23.098671 | 11.22208 | 13.847474 | 28.838755 | 11.666345 | 38.795892 | 57.694884 | 0 | 15.200677 | 5.155713 | 37.408995 | 11.486521 | 52.936923 | 0 | 0 | 20.724083 | 5.131558 | 0 | 23.098671 | 67.224689 | 30.560494 | 0 | 19.541402 | 52.398708 | 0 | 0 | 0 | 191.22 | 40.769734 | 29.391204 | 0 | 28.778967 | 11.325958 | 16.236696 | 30.989422 | 29.093521 | 6.066367 | 15.45648 | 10.571256 | 1.781343 | 2.320045 | 59.634862 | 28.365059 | 3.830932 | -4.006866 | 4.364279 | 3.550427 | 2.743253 | 0 | 0.318182 | 37 | 4 | 13 | 0 | 2 | 2 | 0 | 2 | 2 | 11 | 3 | 15 | 9 | 0 | 1 | 1 | 4 | -1.2992 | 129.5559 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 2 | 2 | 4 | 3 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-] |
2,649 | 13.126674 | 13.126674 | 0.036488 | -1.746274 | 0.144325 | 547.595 | 524.411 | 547.106415 | 194 | 0 | 0.352382 | -0.478227 | 0.478227 | 0.352382 | 1.297297 | 2 | 2.594595 | 32.166681 | 10.019301 | 2.54491 | -2.486746 | 2.400362 | -2.708336 | 7.998365 | -0.688604 | 3.279137 | 1.551045 | 1,323.781459 | 26.905048 | 19.651386 | 21.284379 | 17.490908 | 10.851945 | 12.780352 | 8.583707 | 10.57838 | 5.546984 | 7.560508 | 3.574273 | 5.457264 | -3.98 | 130,887,863.905689 | 26.093498 | 10.17803 | 5.266772 | 218.156211 | 26.101099 | 22.806681 | 29.781687 | 5.601051 | 11.814359 | 11.938611 | 14.488984 | 19.140153 | 0 | 23.098671 | 11.22208 | 13.847474 | 28.838755 | 0 | 38.795892 | 57.694884 | 0 | 15.200677 | 5.155713 | 37.408995 | 11.486521 | 52.936923 | 0 | 0 | 15.617556 | 5.131558 | 0 | 23.098671 | 72.331216 | 30.560494 | 0 | 19.541402 | 52.398708 | 0 | 0 | 0 | 188.39 | 40.769734 | 29.391204 | 0 | 22.234211 | 17.870715 | 11.336786 | 35.889332 | 12.393687 | 22.766201 | 15.45648 | 10.571256 | 1.809121 | 2.354767 | 59.870227 | 26.342809 | 4.03975 | -3.655324 | 4.435652 | 3.591244 | 2.795087 | 0 | 0.318182 | 37 | 5 | 13 | 0 | 2 | 2 | 0 | 2 | 2 | 10 | 4 | 15 | 9 | 0 | 1 | 1 | 4 | 0.0355 | 132.1847 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O |
2,650 | 13.298518 | 13.298518 | 0.042531 | -0.981161 | 0.127297 | 593.648 | 566.432 | 593.147486 | 214 | 0 | 0.357517 | -0.427438 | 0.427438 | 0.357517 | 1.275 | 2.025 | 2.625 | 32.166681 | 9.975344 | 2.545318 | -2.491803 | 2.407294 | -2.70777 | 7.998374 | -0.173005 | 3.513631 | 1.532354 | 1,394.806467 | 29.189505 | 22.235451 | 23.868444 | 18.900104 | 11.791936 | 13.720344 | 9.605049 | 11.599722 | 5.566937 | 7.580461 | 3.67752 | 5.560511 | -4.06 | 524,939,618.485588 | 28.935566 | 11.585808 | 6.062311 | 235.80842 | 25.361771 | 29.916478 | 16.667648 | 6.792942 | 11.814359 | 11.938611 | 19.283521 | 9.778516 | 4.796506 | 33.296034 | 5.155713 | 38.481438 | 11.132916 | 11.959747 | 33.489463 | 57.694884 | 0 | 35.407932 | 10.570703 | 45.655419 | 25.389261 | 28.168539 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 90.627105 | 40.03422 | 12.338728 | 32.289544 | 21.805919 | 0 | 0 | 0 | 206.11 | 47.376616 | 19.178149 | 0 | 34.531821 | 11.397509 | 11.336786 | 33.948161 | 27.694949 | 0 | 30.867229 | 20.044982 | 10.266901 | 2.438741 | 62.932812 | 19.402687 | 5.348394 | -1.988974 | -0.981161 | 0 | 6.062059 | 1.268542 | 0.5 | 40 | 3 | 16 | 0 | 2 | 2 | 0 | 2 | 2 | 16 | 2 | 18 | 9 | 0 | 1 | 1 | 4 | -0.18508 | 141.1811 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 7 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C |
2,651 | 12.553422 | 12.553422 | 0.016907 | -1.162055 | 0.404252 | 440.492 | 428.396 | 440.014364 | 146 | 0 | 0.352158 | -0.476561 | 0.476561 | 0.352158 | 1.392857 | 2.25 | 2.928571 | 32.194683 | 10.030577 | 2.536268 | -2.490296 | 2.41166 | -2.703842 | 8.014295 | -0.150373 | 3.370457 | 1.439763 | 931.750116 | 19.672998 | 13.95792 | 16.40741 | 13.541714 | 7.83417 | 10.748176 | 5.713023 | 8.873702 | 3.973285 | 7.259521 | 2.787963 | 5.761314 | -2.52 | 3,275,781.029279 | 18.825316 | 7.843865 | 3.591345 | 169.302918 | 10.423316 | 35.495369 | 4.339656 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 9.47634 | 0 | 27.05793 | 23.098671 | 15.999875 | 11.505707 | 0 | 19.490139 | 52.644221 | 0 | 40.621317 | 0 | 22.300126 | 11.505707 | 23.108003 | 0 | 0 | 5.316789 | 0 | 0 | 34.860556 | 81.116141 | 20.928368 | 0 | 0 | 27.447659 | 0 | 0 | 0 | 156.09 | 29.199378 | 19.490139 | 0 | 12.241796 | 17.078812 | 4.339656 | 50.769589 | 5.510539 | 0 | 31.039604 | 0 | 1.96052 | 4.16076 | 37.687831 | 29.939099 | 2.221979 | -1.189639 | -0.777133 | 1.288713 | -0.125463 | 0 | 0.384615 | 28 | 2 | 12 | 0 | 2 | 2 | 0 | 2 | 2 | 12 | 2 | 15 | 7 | 0 | 1 | 1 | 4 | -0.9445 | 98.1345 | 1 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4 |
2,652 | 12.644673 | 12.644673 | 0.007954 | -1.209798 | 0.37181 | 410.433 | 396.321 | 410.035476 | 142 | 0 | 0.351836 | -0.481002 | 0.481002 | 0.351836 | 1.407407 | 2.148148 | 2.740741 | 32.16668 | 10.033971 | 2.524345 | -2.477991 | 2.373093 | -2.697954 | 7.997914 | -0.149659 | 3.041452 | 1.777936 | 892.623261 | 19.714814 | 13.616659 | 15.249652 | 12.790601 | 7.615974 | 9.544382 | 5.564432 | 7.603764 | 3.875372 | 5.732885 | 2.671345 | 4.429147 | -2.86 | 1,004,655.30456 | 18.917024 | 7.40418 | 3.6621 | 160.287104 | 21.263511 | 17.112753 | 5.131558 | 0 | 11.814359 | 11.938611 | 19.283521 | 9.778516 | 0 | 23.098671 | 6.07602 | 6.07602 | 11.132916 | 17.687854 | 29.391204 | 57.556304 | 0 | 15.200677 | 0 | 17.836535 | 11.486521 | 28.92307 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 61.01848 | 19.178149 | 0 | 12.11475 | 23.229142 | 0 | 5.573105 | 0 | 162.92 | 41.589505 | 19.178149 | 0 | 22.09563 | 5.752854 | 16.236696 | 29.293988 | 0 | 0 | 10.300767 | 15.946722 | 0 | 2.413011 | 52.146863 | 21.776333 | 5.6647 | -3.157122 | -0.907629 | 2.23051 | 0 | 0 | 0.266667 | 27 | 5 | 10 | 0 | 2 | 2 | 0 | 1 | 1 | 8 | 4 | 12 | 6 | 0 | 1 | 1 | 3 | -0.0482 | 97.4977 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O |
2,653 | 12.472506 | 12.472506 | 0.071939 | -1.177769 | 0.348318 | 383.411 | 370.307 | 383.035811 | 132 | 0 | 0.351836 | -0.476569 | 0.476569 | 0.351836 | 1.56 | 2.32 | 2.92 | 32.16668 | 10.045459 | 2.525906 | -2.477043 | 2.36948 | -2.702517 | 7.997915 | -0.1496 | 3.017471 | 1.753341 | 804.485309 | 18.137464 | 12.832202 | 14.465195 | 11.934759 | 6.952196 | 8.880603 | 4.971238 | 7.01057 | 3.514258 | 5.37177 | 2.439878 | 4.182343 | -2.6 | 444,536.889734 | 17.230422 | 6.72158 | 3.048534 | 149.253973 | 20.994572 | 29.916478 | 10.843243 | 0 | 11.814359 | 5.969305 | 14.488984 | 9.778516 | 0 | 23.098671 | 5.155713 | 6.07602 | 11.132916 | 0 | 24.327728 | 51.725579 | 0 | 15.200677 | 5.155713 | 11.415714 | 18.596319 | 22.84705 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 62.76413 | 19.2212 | 0 | 5.693928 | 22.308835 | 0 | 0 | 0 | 147.21 | 29.199378 | 14.383612 | 0 | 22.234211 | 5.752854 | 16.236696 | 24.947703 | 5.380063 | 0 | 20.294068 | 10.840195 | 0 | 2.494046 | 45.719542 | 16.678327 | 5.601552 | -1.890439 | -0.848529 | 1.467566 | 0 | 1.277935 | 0.307692 | 25 | 4 | 10 | 0 | 2 | 2 | 0 | 1 | 1 | 9 | 3 | 12 | 5 | 0 | 1 | 1 | 3 | -0.5558 | 90.8139 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O |
2,654 | 12.882083 | 12.882083 | 0.041563 | -1.566214 | 0.142959 | 552.576 | 536.448 | 552.031505 | 190 | 0 | 0.284408 | -0.85352 | 0.85352 | 0.284408 | 1.388889 | 2.138889 | 2.777778 | 32.168026 | 10.025648 | 2.527354 | -2.5039 | 2.408203 | -2.712402 | 8.005511 | -0.301312 | 3.266456 | 1.507134 | 1,370.63648 | 26.145535 | 18.489379 | 20.938869 | 17.1163 | 9.885585 | 12.799591 | 7.210974 | 10.148146 | 4.962701 | 8.082734 | 3.390755 | 6.330962 | -3.64 | 86,964,842.007646 | 25.452832 | 10.151914 | 4.732985 | 213.957186 | 30.895637 | 24.219439 | 15.99968 | 0 | 17.373626 | 0 | 19.283521 | 9.665781 | 10.08266 | 23.098671 | 16.917598 | 5.573105 | 23.933442 | 17.546333 | 29.434255 | 63.487464 | 0 | 29.96514 | 12.203385 | 16.57215 | 24.349172 | 32.697939 | 0 | 5.879988 | 26.822778 | 5.131558 | 5.879988 | 34.860556 | 78.17492 | 26.268872 | 0 | 5.693928 | 31.756893 | 0 | 0 | 0 | 220.88 | 40.638634 | 29.391204 | 0 | 38.896354 | 5.573105 | 32.680383 | 31.299417 | 0 | 0 | 25.53914 | 10.571256 | 1.112981 | 3.306429 | 62.524836 | 34.091298 | 4.572418 | -3.741655 | -1.027427 | 0 | 0 | 2.66112 | 0.333333 | 36 | 3 | 15 | 0 | 2 | 2 | 0 | 2 | 2 | 16 | 2 | 18 | 8 | 0 | 1 | 1 | 4 | -3.1657 | 124.5711 | 1 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 6 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-] |
2,655 | 12.91486 | 12.91486 | 0.101563 | -1.308402 | 0.095298 | 554.592 | 536.448 | 554.046058 | 190 | 0 | 0.352159 | -0.476561 | 0.476561 | 0.352159 | 1.388889 | 2.138889 | 2.777778 | 32.168026 | 10.025648 | 2.540355 | -2.490081 | 2.410328 | -2.706806 | 8.005511 | -0.14974 | 3.266456 | 1.511846 | 1,428.122669 | 26.145535 | 18.581131 | 21.030621 | 17.1163 | 9.955067 | 12.869074 | 7.299854 | 10.237027 | 5.02174 | 8.151411 | 3.437513 | 6.389353 | -3.64 | 86,964,842.007646 | 25.452832 | 10.151914 | 4.732985 | 213.324475 | 20.994572 | 29.916478 | 15.99968 | 0 | 11.814359 | 17.087839 | 33.858543 | 9.778516 | 4.983979 | 23.098671 | 16.917598 | 5.573105 | 23.933442 | 0 | 24.327728 | 63.487464 | 0 | 29.96514 | 12.203385 | 16.57215 | 24.349172 | 43.051743 | 0 | 0 | 22.16899 | 5.131558 | 0 | 34.860556 | 83.281447 | 26.268872 | 0 | 5.693928 | 36.55143 | 0 | 0 | 0 | 214.96 | 40.317912 | 29.079213 | 0 | 38.896354 | 5.573105 | 27.998581 | 35.98122 | 0 | 0 | 25.53914 | 10.571256 | 1.253606 | 3.409944 | 74.251142 | 19.641881 | 3.998126 | -2.297969 | -0.99465 | 0 | 0 | 2.737919 | 0.333333 | 36 | 5 | 15 | 0 | 2 | 2 | 0 | 2 | 2 | 14 | 4 | 18 | 8 | 0 | 1 | 1 | 4 | -1.6113 | 130.5796 | 1 | 0 | 0 | 1 | 0 | 4 | 1 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 5 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O |
2,656 | 12.542599 | 12.542599 | 0.130077 | -1.60304 | 0.288788 | 423.383 | 408.263 | 423.061608 | 154 | 0 | 0.404317 | -0.543193 | 0.543193 | 0.404317 | 1.482759 | 2.241379 | 2.827586 | 32.166637 | 10.022925 | 2.528377 | -2.502456 | 2.396759 | -2.712702 | 7.998379 | -0.301336 | 3.21177 | 1.765645 | 910.03054 | 21.129028 | 14.946977 | 15.763474 | 13.845443 | 8.109273 | 9.158028 | 5.808038 | 6.91303 | 4.068062 | 5.407695 | 2.853533 | 4.180806 | -3.48 | 2,993,394.942742 | 20.259314 | 8.261449 | 3.892718 | 167.193243 | 34.943123 | 25.132393 | 5.760247 | 5.711685 | 11.814359 | 6.09324 | 14.488984 | 4.794537 | 0 | 11.761885 | 5.155713 | 12.132734 | 11.325958 | 17.929508 | 38.276279 | 41.350475 | 0 | 10.216698 | 10.88938 | 11.415714 | 19.469533 | 35.426288 | 0 | 0 | 16.156983 | 4.794537 | 0 | 11.761885 | 65.373746 | 23.958063 | 0 | 5.760247 | 39.238905 | 0 | 0 | 0 | 176.59 | 40.989658 | 24.284676 | 0 | 29.404773 | 0 | 4.89991 | 31.201213 | 6.066367 | 0 | 20.046953 | 10.150818 | 9.752141 | 1.184998 | 53.031179 | 16.968617 | 4.475593 | -2.737776 | 2.036628 | 0.262462 | -0.386596 | 1.246089 | 0.3125 | 29 | 3 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 10 | 2 | 13 | 7 | 0 | 1 | 1 | 3 | -1.8707 | 94.8451 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-] |
2,657 | 12.570377 | 12.570377 | 0.140077 | -1.35304 | 0.295008 | 424.391 | 408.263 | 424.068884 | 154 | 0 | 0.404317 | -0.476559 | 0.476559 | 0.404317 | 1.482759 | 2.241379 | 2.827586 | 32.166637 | 10.022925 | 2.541487 | -2.488726 | 2.399349 | -2.707076 | 7.99838 | -0.149824 | 3.21177 | 1.765645 | 910.03054 | 21.129028 | 14.985942 | 15.802439 | 13.845443 | 8.128756 | 9.17751 | 5.825733 | 6.930726 | 4.077289 | 5.416922 | 2.865114 | 4.192388 | -3.48 | 2,993,394.942742 | 20.259314 | 8.261449 | 3.892718 | 167.193243 | 30.148586 | 30.829432 | 5.760247 | 5.711685 | 11.814359 | 12.062545 | 14.488984 | 9.589074 | 0 | 11.761885 | 5.155713 | 12.132734 | 11.325958 | 6.263163 | 38.276279 | 41.350475 | 0 | 10.216698 | 10.88938 | 11.415714 | 19.469533 | 35.426288 | 0 | 0 | 11.050456 | 4.794537 | 0 | 11.761885 | 70.480274 | 23.958063 | 0 | 5.760247 | 39.238905 | 0 | 0 | 0 | 173.76 | 35.292618 | 24.284676 | 0 | 35.101812 | 0 | 4.89991 | 31.201213 | 6.066367 | 0 | 20.046953 | 10.150818 | 9.788183 | 1.212775 | 53.268803 | 14.992682 | 4.677175 | -2.382151 | 2.079614 | 0.289815 | -0.346596 | 1.253033 | 0.3125 | 29 | 4 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 9 | 3 | 13 | 7 | 0 | 1 | 1 | 3 | -0.536 | 97.4739 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O |
2,658 | 13.009043 | 13.009043 | 0.116446 | -1.242139 | 0.147472 | 510.481 | 488.305 | 510.105664 | 188 | 0 | 0.404317 | -0.471898 | 0.471898 | 0.404317 | 1.342857 | 2.085714 | 2.685714 | 32.166638 | 10.019486 | 2.546051 | -2.492213 | 2.405247 | -2.708226 | 7.998387 | -0.182266 | 3.319779 | 1.803859 | 1,083.66346 | 25.697942 | 18.840824 | 19.65732 | 16.633137 | 10.053196 | 11.101951 | 7.137675 | 8.242668 | 4.713035 | 6.052668 | 3.330683 | 4.657957 | -4.01 | 42,836,209.004104 | 25.610018 | 10.943882 | 5.737967 | 202.24739 | 34.515784 | 30.829432 | 5.711685 | 6.290027 | 11.814359 | 18.031851 | 19.283521 | 9.589074 | 0 | 11.761885 | 5.155713 | 6.066367 | 30.736884 | 12.526326 | 47.438014 | 47.31978 | 0 | 10.216698 | 10.88938 | 31.553215 | 19.469533 | 35.426288 | 0 | 0 | 11.050456 | 4.794537 | 0 | 11.761885 | 77.633078 | 38.226326 | 0 | 19.410926 | 39.435701 | 0 | 0 | 0 | 189.06 | 47.55195 | 23.972686 | 0 | 29.341564 | 5.563451 | 11.823647 | 44.388113 | 0 | 0 | 10.472501 | 29.198996 | 19.684503 | 1.217421 | 66.722734 | 5.586931 | 5.298646 | -2.829949 | 0.488106 | 0.312701 | 2.092549 | 1.259691 | 0.4 | 35 | 3 | 14 | 0 | 2 | 2 | 0 | 1 | 1 | 12 | 2 | 15 | 9 | 0 | 1 | 1 | 3 | -0.1683 | 117.1581 | 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 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 3 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=COC=C3)COC(=O)N |
2,659 | 12.359648 | 12.359648 | 0.004991 | -0.65463 | 0.505164 | 436.592 | 400.304 | 436.26136 | 172 | 0 | 0.308856 | -0.504107 | 0.504107 | 0.308856 | 0.9375 | 1.625 | 2.3125 | 16.368052 | 9.342498 | 2.667268 | -2.694683 | 2.74923 | -2.617364 | 6.051935 | -0.177916 | 2.725378 | 1.630782 | 1,059.303389 | 23.319626 | 20.047423 | 20.047423 | 14.79073 | 12.131318 | 12.131318 | 12.512425 | 12.512425 | 10.974209 | 10.974209 | 8.394841 | 8.394841 | -2.1 | 10,343,875.763923 | 21.730388 | 6.269784 | 2.497982 | 190.716632 | 10.213055 | 0 | 5.759165 | 5.783245 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 45.420094 | 97.330615 | 5.41499 | 5.41499 | 19.802129 | 11.75255 | 0 | 0 | 32.992858 | 79.564437 | 0 | 46.782559 | 0 | 0 | 0 | 0 | 0 | 0 | 21.965605 | 9.589074 | 32.992858 | 79.564437 | 46.782559 | 0 | 0 | 0 | 74.6 | 11.384296 | 19.802129 | 0 | 33.202372 | 5.917906 | 56.09196 | 5.573105 | 12.15204 | 6.923737 | 39.846989 | 0 | 0 | 0 | 24.568212 | 20.020549 | 2.610832 | -0.793448 | 0 | 14.232177 | 11.445011 | 0 | 0.642857 | 32 | 2 | 4 | 5 | 0 | 5 | 0 | 0 | 0 | 3 | 2 | 4 | 1 | 3 | 0 | 3 | 5 | 6.3076 | 123.9476 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 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 | CC12CCC(CC1C3(CCC4(C(=CC=C5C4=CC(=O)C(=C5)O)C3(CC2)C)C)C)(C)C(=O)O |
2,660 | 13.125484 | 13.125484 | 0.137651 | -4.605917 | 0.754105 | 381.379 | 367.267 | 381.075882 | 136 | 0 | 0.434699 | -0.232505 | 0.434699 | 0.232505 | 1 | 1.576923 | 2.076923 | 32.233117 | 10.094579 | 2.349148 | -2.085321 | 2.329747 | -2.119617 | 7.887603 | -0.140889 | 3.002355 | 2.16067 | 1,038.352309 | 19.11252 | 13.526568 | 14.343065 | 12.05368 | 7.431012 | 8.977331 | 5.729317 | 7.29074 | 3.756951 | 4.686182 | 2.42342 | 2.93886 | -2.65 | 574,866.952209 | 18.150392 | 6.257289 | 3.630383 | 147.479982 | 0 | 0 | 5.693928 | 10.023291 | 0 | 6.176299 | 0 | 18.238574 | 18.269927 | 0 | 29.82892 | 37.255573 | 5.563451 | 16.276798 | 21.589042 | 10.023291 | 0 | 9.780485 | 5.138974 | 17.995519 | 0 | 65.854683 | 0 | 16.944766 | 5.138974 | 13.171245 | 0 | 0 | 18.198282 | 16.19959 | 6.923737 | 11.257379 | 59.492787 | 0 | 16.944766 | 0 | 77.98 | 21.893518 | 21.589042 | 0 | 16.276798 | 5.563451 | 16.311621 | 24.265468 | 24.265468 | 6.923737 | 5.098682 | 5.138974 | 63.188196 | 0 | -0.137651 | 8.696206 | 0.995594 | 0 | 13.057513 | -4.605917 | 1.869249 | -3.896523 | 0.117647 | 26 | 2 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 9 | 3 | 0 | 0 | 0 | 3 | 3.51392 | 90.1122 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F |
2,661 | 12.16735 | 12.16735 | 0.064001 | -0.702705 | 0.57406 | 379.501 | 346.237 | 379.247107 | 152 | 0 | 0.321319 | -0.49008 | 0.49008 | 0.321319 | 1.222222 | 1.851852 | 2.37037 | 16.489979 | 10.095593 | 2.160115 | -2.229881 | 2.2378 | -2.420642 | 5.987965 | 0.094994 | 2.586326 | 2.787158 | 636.604261 | 20.61252 | 17.257 | 17.257 | 12.567899 | 9.337606 | 9.337606 | 7.465296 | 7.465296 | 3.960023 | 3.960023 | 2.390981 | 2.390981 | -2.12 | 438,030.538681 | 22.920193 | 10.275274 | 7.96726 | 161.630974 | 25.376877 | 18.46036 | 5.783245 | 0 | 0 | 6.031115 | 4.794537 | 4.794537 | 0 | 0 | 0 | 59.741524 | 30.860581 | 5.563451 | 19.432465 | 17.501746 | 0 | 10.216698 | 0 | 53.185315 | 31.55794 | 23.762553 | 0 | 5.749512 | 15.37044 | 10.481923 | 5.749512 | 0 | 59.704839 | 0 | 0 | 51.900412 | 18.199101 | 0 | 0 | 0 | 90.9 | 6.103966 | 14.695602 | 0 | 23.960167 | 36.634619 | 0 | 6.923737 | 23.099011 | 34.618686 | 10.633577 | 4.736863 | 5.641273 | 0 | 25.790904 | 16.04374 | 0.790461 | 0.212399 | 4.701077 | -0.702705 | 12.939516 | 0 | 0.6 | 27 | 3 | 7 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 3 | 7 | 9 | 0 | 0 | 0 | 1 | 2.8907 | 107.6437 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C |
2,662 | 12.021842 | 12.021842 | 0.055018 | -0.616347 | 0.649476 | 360.318 | 344.19 | 360.084517 | 136 | 0 | 0.227525 | -0.504239 | 0.504239 | 0.227525 | 0.884615 | 1.538462 | 2.115385 | 16.490862 | 10.035238 | 2.282822 | -2.171802 | 2.510495 | -2.064243 | 5.840151 | 0.348035 | 2.608788 | 2.358265 | 1,005.105586 | 19.007707 | 14.192283 | 14.192283 | 12.421453 | 7.435694 | 7.435694 | 5.329364 | 5.329364 | 3.903677 | 3.903677 | 2.69831 | 2.69831 | -3.55 | 653,877.132727 | 17.278785 | 6.396027 | 2.516109 | 147.309119 | 33.947322 | 11.323699 | 28.758295 | 16.927814 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 18.199101 | 11.629819 | 21.329393 | 33.947322 | 0 | 0 | 0 | 0 | 0 | 21.329393 | 34.488796 | 0 | 57.144469 | 19.639379 | 0 | 34.497071 | 0 | 36.648975 | 0 | 0 | 0 | 33.477156 | 0 | 22.647398 | 0 | 118.59 | 16.927814 | 20.114119 | 0 | 40.081994 | 5.563451 | 6.066367 | 33.462127 | 6.066367 | 0 | 0 | 18.62774 | 20.754326 | 0 | 12.021842 | 30.790389 | -0.380338 | -1.311377 | 5.518785 | 0 | 0 | 3.939707 | 0.166667 | 26 | 3 | 8 | 1 | 1 | 2 | 1 | 0 | 1 | 8 | 3 | 8 | 4 | 0 | 0 | 0 | 3 | 2.5542 | 91.6864 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C(C=C1)C2=C(C(=C3C(=CC(=O)C(=C3O)OC)O2)O)OC)O |
2,663 | 10.286686 | 10.286686 | 0.240584 | 0.240584 | 0.646763 | 466.622 | 428.318 | 466.283158 | 184 | 0 | 0.160567 | -0.504248 | 0.504248 | 0.160567 | 0.911765 | 1.617647 | 2.352941 | 16.508237 | 9.720611 | 2.397433 | -2.479882 | 2.474958 | -2.46425 | 5.501169 | 0.043447 | 2.865897 | 1.430029 | 1,039.551558 | 23.819262 | 20.894828 | 20.894828 | 16.553906 | 12.677395 | 12.677395 | 10.046132 | 10.046132 | 8.439231 | 8.439231 | 6.591111 | 6.591111 | -2.44 | 66,912,740.761878 | 23.308815 | 9.666105 | 4.113552 | 202.754643 | 24.633905 | 0 | 22.998047 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 13.344559 | 90.583129 | 25.173194 | 21.329393 | 19.317116 | 0 | 0 | 10.216698 | 11.835812 | 51.111527 | 40.963662 | 46.519274 | 0 | 22.998047 | 19.527377 | 0 | 22.998047 | 0 | 50.970099 | 12.841643 | 11.835812 | 60.52369 | 24.265468 | 0 | 0 | 0 | 63.19 | 0 | 5.106527 | 0 | 11.791353 | 23.627165 | 56.816579 | 28.674628 | 21.329393 | 12.132734 | 29.27317 | 14.210589 | 16.673032 | 0 | 2.696654 | 14.06188 | 5.33519 | 3.763719 | 9.064985 | 5.464358 | 5.546497 | 5.060351 | 0.571429 | 34 | 2 | 6 | 0 | 3 | 3 | 2 | 0 | 2 | 6 | 2 | 6 | 6 | 0 | 1 | 1 | 5 | 4.6404 | 133.1755 | 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 | 2 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
2,664 | 12.310562 | 12.310562 | 0.015377 | -1.127858 | 0.681613 | 347.396 | 330.26 | 347.093977 | 126 | 0 | 0.352115 | -0.476561 | 0.476561 | 0.352115 | 1.375 | 2.041667 | 2.666667 | 32.166637 | 10.012944 | 2.534274 | -2.48953 | 2.397055 | -2.705383 | 7.998327 | -0.150444 | 2.585086 | 1.714485 | 734.097888 | 17.430357 | 12.93068 | 13.747176 | 11.413591 | 7.401373 | 8.450128 | 5.718511 | 6.823503 | 4.100368 | 5.524552 | 2.830122 | 4.122878 | -2.32 | 232,419.899411 | 16.534724 | 6.291454 | 2.673657 | 142.431056 | 16.156983 | 23.154594 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 30.331835 | 18.060293 | 5.752854 | 0 | 19.490139 | 29.54555 | 0 | 10.216698 | 5.733667 | 24.381292 | 5.752854 | 47.165431 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 44.958669 | 14.383612 | 0 | 18.52903 | 41.601979 | 0 | 0 | 0 | 112.73 | 35.241219 | 19.490139 | 0 | 5.697039 | 16.88941 | 0 | 16.661795 | 31.189205 | 6.066367 | 5.316789 | 5.733667 | 0 | 1.431943 | 37.207407 | 11.528112 | 7.236306 | -1.495252 | 7.233171 | 0 | 1.691645 | 0 | 0.3125 | 24 | 4 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 3 | 8 | 4 | 0 | 1 | 1 | 3 | 0.4449 | 88.7289 | 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(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O |
2,665 | 11.973403 | 11.973403 | 0.100098 | -1.057999 | 0.668738 | 340.426 | 324.298 | 340.055149 | 118 | 0 | 0.351457 | -0.476576 | 0.476576 | 0.351457 | 1.590909 | 2.363636 | 2.954545 | 32.166679 | 10.185973 | 2.294838 | -2.296609 | 2.235537 | -2.51314 | 7.99713 | -0.132861 | 2.976523 | 1.983213 | 597.993825 | 16.11252 | 11.86677 | 13.499763 | 10.507239 | 6.59178 | 8.520188 | 4.821945 | 6.984067 | 3.121956 | 5.368208 | 2.021204 | 3.839302 | -1.8 | 102,681.115737 | 16.568459 | 7.45896 | 4.108763 | 135.527388 | 20.534642 | 23.398913 | 0 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 23.098671 | 6.066367 | 23.943272 | 10.630001 | 6.420822 | 19.490139 | 41.261316 | 0 | 10.633577 | 0 | 24.760272 | 5.752854 | 33.660088 | 0 | 0 | 10.633577 | 0 | 0 | 23.098671 | 40.43774 | 20.804433 | 0 | 11.800884 | 28.782941 | 0 | 0 | 0 | 95.5 | 17.385019 | 14.383612 | 0 | 18.025041 | 17.612119 | 4.877147 | 23.098671 | 6.923737 | 17.512797 | 10.633577 | 5.106527 | 0 | 2.87037 | 35.306398 | 15.990987 | 0.811497 | -0.812766 | 2.928629 | 0.844405 | 1.727146 | 0 | 0.357143 | 22 | 3 | 6 | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 3 | 8 | 6 | 0 | 0 | 0 | 2 | 0.9954 | 85.7352 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | CC1=C(NC(SC1)C(C=O)NC(=O)CC2=CC=CS2)C(=O)O |
2,666 | 12.368498 | 12.368498 | 0.010882 | -1.561818 | 0.270351 | 414.416 | 394.256 | 414.097659 | 154 | 0 | 0.319968 | -0.543193 | 0.543193 | 0.319968 | 1.428571 | 2.107143 | 2.678571 | 32.166637 | 10.021043 | 2.523331 | -2.503371 | 2.396721 | -2.708176 | 7.99837 | -0.30136 | 2.624641 | 1.955864 | 737.401005 | 21.007707 | 15.005348 | 15.821845 | 13.128805 | 8.422541 | 9.471296 | 6.311826 | 7.416818 | 4.242905 | 5.582538 | 2.823131 | 4.150405 | -2.6 | 863,378.179958 | 21.697291 | 9.060645 | 4.811251 | 163.794437 | 30.794911 | 24.064436 | 0 | 5.90718 | 5.90718 | 11.938611 | 24.078058 | 0 | 0 | 11.761885 | 0 | 12.841643 | 24.670517 | 11.666345 | 38.922604 | 41.48416 | 0 | 10.216698 | 5.733667 | 43.643757 | 12.359736 | 11.270144 | 0 | 0 | 16.156983 | 0 | 0 | 11.761885 | 69.546002 | 28.709549 | 0 | 26.186202 | 11.270144 | 0 | 0 | 0 | 179.16 | 47.17983 | 29.079213 | 0 | 42.892344 | 0 | 4.89991 | 18.685622 | 0 | 0 | 5.316789 | 15.577058 | 4.815487 | 1.232761 | 58.445794 | 22.101721 | 5.264936 | -4.165144 | -1.954441 | 0.337545 | 0.921341 | 0 | 0.5625 | 28 | 4 | 11 | 0 | 2 | 2 | 0 | 0 | 0 | 9 | 3 | 12 | 9 | 0 | 1 | 1 | 2 | -2.4644 | 93.1509 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)[O-] |
2,667 | 12.396276 | 12.396276 | 0.001464 | -1.311818 | 0.266085 | 415.424 | 394.256 | 415.104936 | 154 | 0 | 0.352261 | -0.480086 | 0.480086 | 0.352261 | 1.357143 | 2.035714 | 2.607143 | 32.166637 | 10.021043 | 2.53695 | -2.489706 | 2.399311 | -2.702248 | 7.998371 | -0.150609 | 2.624641 | 1.955864 | 737.401005 | 21.007707 | 15.044314 | 15.86081 | 13.128805 | 8.442024 | 9.490779 | 6.329521 | 7.434513 | 4.252132 | 5.591766 | 2.834713 | 4.161987 | -2.6 | 863,378.179958 | 21.697291 | 9.060645 | 4.811251 | 163.794437 | 26.000374 | 29.761476 | 0 | 5.90718 | 5.90718 | 17.907916 | 24.078058 | 4.794537 | 0 | 11.761885 | 0 | 12.841643 | 24.670517 | 0 | 38.922604 | 41.48416 | 0 | 10.216698 | 5.733667 | 43.643757 | 12.359736 | 11.270144 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 74.65253 | 28.709549 | 0 | 26.186202 | 11.270144 | 0 | 0 | 0 | 176.33 | 47.17983 | 29.079213 | 0 | 37.31924 | 5.573105 | 4.89991 | 18.685622 | 0 | 0 | 5.316789 | 15.577058 | 4.843265 | 1.260539 | 58.680256 | 20.139267 | 5.444464 | -3.793193 | -1.919719 | 0.368155 | 0.976966 | 0 | 0.5625 | 28 | 5 | 11 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 4 | 12 | 9 | 0 | 1 | 1 | 2 | -1.1297 | 95.7797 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 5 | 3 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O |
2,668 | 12.399913 | 12.399913 | 0.166386 | -1.505404 | 0.498004 | 395.438 | 380.318 | 395.037702 | 138 | 0 | 0.302451 | -0.543193 | 0.543193 | 0.302451 | 1.423077 | 2.192308 | 2.807692 | 32.16668 | 10.02496 | 2.523607 | -2.503203 | 2.396766 | -2.709204 | 7.998374 | -0.301352 | 3.090277 | 1.691538 | 788.670447 | 18.844571 | 13.721272 | 15.354265 | 12.379918 | 7.713275 | 9.641683 | 5.731007 | 7.868245 | 3.921629 | 6.13765 | 2.767395 | 4.798159 | -2.33 | 697,024.439176 | 18.460759 | 7.502018 | 3.606102 | 156.73648 | 19.954716 | 18.022596 | 0 | 5.90718 | 5.90718 | 5.969305 | 19.283521 | 0 | 0 | 23.098671 | 6.066367 | 11.44643 | 23.126843 | 18.087166 | 29.021539 | 46.851641 | 0 | 10.216698 | 0 | 24.760272 | 12.359736 | 33.660088 | 0 | 0 | 10.423316 | 0 | 0 | 23.098671 | 52.428329 | 30.335833 | 0 | 11.800884 | 28.782941 | 0 | 0 | 0 | 115.84 | 29.261504 | 24.284676 | 0 | 30.384776 | 5.573105 | 9.777057 | 30.022408 | 0 | 17.512797 | 5.316789 | 4.736863 | 4.847006 | 2.752034 | 48.915967 | 15.497441 | 0.029554 | -2.592931 | 2.881054 | 0.166386 | 1.003488 | 0 | 0.375 | 26 | 1 | 8 | 0 | 2 | 2 | 0 | 1 | 1 | 8 | 1 | 10 | 6 | 0 | 1 | 1 | 3 | -0.7424 | 91.7117 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-] |
2,669 | 11.088194 | 11.088194 | 0.120825 | -1.479365 | 0.567849 | 199.04 | 188.96 | 199.047445 | 70 | 0 | 0.471566 | -0.425922 | 0.471566 | 0.425922 | 1.615385 | 2.384615 | 2.923077 | 32.133473 | 9.923888 | 2.090089 | -2.014276 | 2.078872 | -2.351971 | 7.095521 | -0.119694 | 2.530722 | 2.26065 | 262.711188 | 9.681798 | 6.934538 | 7.751035 | 6.181541 | 3.834599 | 4.714251 | 2.540836 | 3.573081 | 1.396694 | 2.273081 | 0.839032 | 1.542522 | -0.845065 | 1,050.249433 | 10.237206 | 5.008564 | 4.070703 | 80.359049 | 15.364834 | 0 | 0 | 5.90718 | 0 | 7.118392 | 4.794537 | 0 | 0 | 11.336786 | 6.066367 | 11.44643 | 4.877147 | 12.86493 | 14.842582 | 24.362358 | 0 | 5.316789 | 0 | 6.420822 | 6.444108 | 22.389944 | 0 | 0 | 5.316789 | 0 | 0 | 11.336786 | 29.517725 | 11.215359 | 0 | 4.877147 | 17.512797 | 0 | 0 | 0 | 69.56 | 7.118392 | 4.794537 | 0 | 12.351288 | 6.420822 | 4.877147 | 11.336786 | 0 | 17.512797 | 5.316789 | 10.048045 | 0 | 1.499672 | 12.051092 | 21.222021 | 0 | -0.198565 | 3.729951 | 0.175194 | 0 | -1.479365 | 0.285714 | 13 | 3 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 6 | 4 | 0 | 0 | 0 | 1 | -0.5812 | 51.2243 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | B(CNC(=O)CC1=CC=CS1)(O)O |
2,670 | 12.454049 | 12.454049 | 0.117127 | -1.51498 | 0.338958 | 422.464 | 406.336 | 422.048601 | 148 | 0 | 0.302451 | -0.543193 | 0.543193 | 0.302451 | 1.392857 | 2.107143 | 2.75 | 32.16781 | 10.028386 | 2.523547 | -2.503117 | 2.397129 | -2.709655 | 8.000206 | -0.301353 | 2.681577 | 1.620086 | 844.554289 | 20.258784 | 14.745835 | 16.378829 | 13.379918 | 8.217768 | 10.252121 | 5.946458 | 8.100205 | 4.026407 | 6.378065 | 2.769964 | 4.792498 | -2.53 | 1,545,832.827935 | 20.210617 | 8.652187 | 4.304246 | 168.438874 | 19.954716 | 18.022596 | 0 | 5.90718 | 5.90718 | 5.969305 | 24.2675 | 0 | 0 | 23.52377 | 0 | 12.132734 | 35.538866 | 17.419198 | 29.021539 | 47.27674 | 0 | 15.200677 | 0 | 23.234934 | 18.112589 | 35.796565 | 0 | 0 | 10.423316 | 0 | 0 | 23.52377 | 63.165161 | 23.915012 | 0 | 6.923737 | 40.692049 | 0 | 0 | 0 | 128.73 | 29.261504 | 24.284676 | 0 | 29.716808 | 5.573105 | 9.795393 | 30.447507 | 24.526421 | 0 | 10.300767 | 4.736863 | 4.853898 | 2.602385 | 52.980855 | 13.644962 | 0.008777 | -2.553793 | 2.735757 | 3.236996 | 0.990164 | 0 | 0.352941 | 28 | 1 | 9 | 0 | 2 | 2 | 0 | 1 | 1 | 9 | 1 | 11 | 7 | 0 | 1 | 1 | 3 | -0.8593 | 98.6497 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-] |
2,671 | 12.335907 | 12.335907 | 0.02655 | -1.118726 | 0.498549 | 349.412 | 330.26 | 349.109627 | 128 | 0 | 0.352115 | -0.476561 | 0.476561 | 0.352115 | 1.458333 | 2.208333 | 2.833333 | 32.166637 | 9.969796 | 2.534672 | -2.489908 | 2.396481 | -2.710592 | 7.998328 | -0.150346 | 2.585086 | 1.678452 | 697.436092 | 17.430357 | 13.190193 | 14.006689 | 11.413591 | 7.690996 | 8.739751 | 5.998097 | 7.10309 | 4.377493 | 5.801677 | 3.059082 | 4.351838 | -2.06 | 232,419.899411 | 16.785786 | 6.445711 | 2.756559 | 143.178577 | 16.156983 | 23.154594 | 0 | 5.90718 | 5.90718 | 5.969305 | 14.488984 | 4.794537 | 0 | 11.761885 | 18.22806 | 30.91159 | 5.752854 | 0 | 19.490139 | 29.54555 | 0 | 10.216698 | 5.733667 | 37.222935 | 5.752854 | 35.071309 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 51.00051 | 14.383612 | 0 | 19.76538 | 35.071309 | 0 | 0 | 0 | 112.73 | 29.867346 | 19.490139 | 0 | 11.070912 | 17.74678 | 11.993926 | 16.661795 | 6.923737 | 18.22806 | 5.316789 | 5.733667 | 0 | 1.445929 | 37.276871 | 11.587622 | 7.488417 | -1.40568 | -1.516347 | 7.257272 | 1.69925 | 0 | 0.4375 | 24 | 4 | 7 | 1 | 2 | 3 | 0 | 0 | 0 | 5 | 3 | 8 | 4 | 0 | 1 | 1 | 3 | 0.3486 | 89.7909 | 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 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O |
2,672 | 13.466372 | 13.466372 | 0.007981 | -0.890612 | 0.189001 | 534.517 | 508.309 | 534.152597 | 202 | 0 | 0.230456 | -0.503722 | 0.503722 | 0.230456 | 0.692308 | 1.076923 | 1.410256 | 16.663108 | 9.815073 | 2.333795 | -2.246339 | 2.554694 | -2.128662 | 6.380606 | 0.125033 | 3.033788 | 2.125551 | 1,787.0462 | 27.910966 | 21.669066 | 21.669066 | 18.598662 | 12.415208 | 12.415208 | 9.979312 | 9.979312 | 7.401639 | 7.401639 | 6.133919 | 6.133919 | -4.28 | 521,332,737.522532 | 25.022827 | 8.618608 | 3.278999 | 220.369894 | 39.373561 | 11.499024 | 33.855628 | 6.792942 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 24.619923 | 57.646177 | 37.199976 | 39.373561 | 43.089794 | 0 | 0 | 0 | 38.89705 | 21.012537 | 43.706292 | 0 | 34.497071 | 29.805033 | 0 | 34.497071 | 0 | 53.64658 | 12.841643 | 0 | 24.974377 | 21.721809 | 0 | 43.089794 | 0 | 151.98 | 34.564537 | 30.015184 | 0 | 53.405081 | 43.444248 | 0 | 26.352329 | 13.847474 | 0 | 0 | 18.947452 | 22.810466 | 0 | 26.932743 | 45.904971 | -0.313595 | -0.446664 | 2.490934 | -1.762807 | 2.859447 | 2.691173 | 0.310345 | 39 | 4 | 10 | 0 | 1 | 1 | 5 | 0 | 5 | 10 | 4 | 10 | 6 | 0 | 0 | 0 | 6 | 2.8991 | 144.7042 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)CC(C)O)O |
2,673 | 12.7178 | 12.7178 | 0.042018 | -1.300252 | 0.226185 | 453.458 | 438.338 | 453.04129 | 158 | 0 | 0.352465 | -0.478646 | 0.478646 | 0.352465 | 1.466667 | 2.2 | 2.766667 | 32.166681 | 10.021302 | 2.537884 | -2.487346 | 2.400657 | -2.705814 | 7.998466 | -0.149723 | 3.128296 | 1.79385 | 1,001.861619 | 21.999271 | 15.101878 | 16.734871 | 14.23929 | 8.21746 | 10.145868 | 5.922115 | 7.916789 | 4.05686 | 6.032927 | 2.76216 | 4.650089 | -3.39 | 4,078,187.342575 | 21.322019 | 8.542987 | 3.993559 | 176.614952 | 26.101099 | 22.806681 | 10.843243 | 6.606882 | 11.814359 | 11.938611 | 14.488984 | 14.573053 | 0 | 23.098671 | 17.810669 | 5.573105 | 11.132916 | 0 | 34.228792 | 57.694884 | 0 | 15.200677 | 5.155713 | 11.415714 | 18.093403 | 34.99909 | 0 | 0 | 11.050456 | 5.131558 | 0 | 23.098671 | 73.337047 | 24.015737 | 0 | 5.693928 | 34.460875 | 0 | 0 | 0 | 184.51 | 41.775566 | 24.284676 | 0 | 22.234211 | 11.325958 | 16.236696 | 23.217968 | 0 | 0 | 26.873004 | 10.840195 | 0 | 2.296981 | 57.108357 | 25.032354 | 5.477848 | -3.723218 | -1.010304 | 1.378033 | 2.773284 | 0 | 0.25 | 30 | 5 | 12 | 0 | 2 | 2 | 0 | 1 | 1 | 10 | 4 | 14 | 8 | 0 | 1 | 1 | 3 | -0.5448 | 106.5327 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O |
2,674 | 13.682779 | 13.682779 | 0.062673 | -1.158535 | 0.442845 | 459.558 | 425.286 | 459.242101 | 180 | 0 | 0.305473 | -0.481159 | 0.481159 | 0.305473 | 1.090909 | 1.69697 | 2.212121 | 19.142147 | 9.86635 | 2.228909 | -2.233979 | 2.374951 | -2.188637 | 5.801026 | -0.138952 | 2.715098 | 2.687231 | 969.637804 | 24.706378 | 19.878138 | 19.878138 | 15.54382 | 11.12256 | 11.12256 | 8.812672 | 8.812672 | 5.321334 | 5.321334 | 3.848816 | 3.848816 | -2.61 | 9,958,652.472466 | 26.640799 | 12.021539 | 7.186558 | 194.315978 | 20.056445 | 5.817221 | 0 | 0 | 0 | 5.969305 | 9.778516 | 4.390415 | 0 | 0 | 51.979723 | 35.095449 | 30.35145 | 30.929564 | 29.241397 | 12.045325 | 0 | 4.983979 | 0 | 71.187219 | 7.109798 | 58.673468 | 0 | 11.126903 | 0 | 4.390415 | 0 | 0 | 45.590596 | 16.138282 | 5.817221 | 74.887163 | 30.341488 | 0 | 17.202923 | 0 | 99.88 | 24.59806 | 19.398007 | 0 | 24.073855 | 6.606882 | 33.641662 | 18.208754 | 25.318552 | 13.847474 | 13.847474 | 14.827369 | 19.181706 | 0 | 15.753282 | 29.092704 | 5.049764 | -1.277252 | 6.229093 | 0.541002 | 8.48723 | 1.609138 | 0.461538 | 33 | 3 | 6 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 7 | 11 | 0 | 0 | 0 | 2 | 4.8807 | 126.4394 | 1 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O |
2,675 | 11.261728 | 11.261728 | 0.236891 | -1.248669 | 0.606763 | 225.288 | 206.136 | 225.136493 | 90 | 0 | 0.219992 | -0.384787 | 0.384787 | 0.219992 | 1.3125 | 2 | 2.5625 | 16.281685 | 10.072884 | 2.154642 | -2.047712 | 2.01155 | -2.264625 | 5.87643 | -0.131356 | 2.214505 | 3.718564 | 281.98846 | 12.388905 | 9.556239 | 9.556239 | 7.574586 | 5.327914 | 5.327914 | 3.467365 | 3.467365 | 1.998135 | 1.998135 | 1.12533 | 1.12533 | -1.42 | 2,469.173343 | 14.58 | 8.853727 | 7.935654 | 95.831577 | 10.840195 | 6.103966 | 5.783245 | 5.90718 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 24.30408 | 19.76538 | 6.420822 | 6.420822 | 14.695602 | 11.690425 | 0 | 0 | 5.733667 | 38.71099 | 0 | 24.30408 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 22.900918 | 9.589074 | 0 | 32.607024 | 24.30408 | 0 | 0 | 0 | 80.39 | 12.011146 | 14.695602 | 0 | 18.624888 | 6.420822 | 6.420822 | 0 | 0 | 31.227818 | 0 | 5.733667 | 0 | 0 | 21.712512 | 9.243228 | 4.868103 | -1.000964 | 0 | 7.90177 | 1.942018 | 0 | 0.5 | 16 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 8 | 0 | 0 | 0 | 0 | 1.0944 | 62.6302 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC=CCC=CCCC(=O)C(CC(=O)N)O |
2,676 | 10.505302 | 10.505302 | 0.202664 | -0.922697 | 0.703894 | 388.895 | 363.695 | 388.15537 | 144 | 0 | 0.329143 | -0.479534 | 0.479534 | 0.329143 | 1 | 1.62963 | 2.259259 | 35.495692 | 9.96183 | 2.257767 | -2.393971 | 2.298491 | -2.482065 | 6.300908 | -0.141927 | 2.687062 | 1.628887 | 715.966396 | 19.062267 | 15.259352 | 16.015281 | 13.13103 | 9.196356 | 9.57432 | 6.688705 | 7.125141 | 4.850474 | 5.10245 | 3.492764 | 3.618752 | -1.92 | 1,515,588.772155 | 19.830934 | 9.853602 | 5.776793 | 164.65938 | 9.84339 | 6.606882 | 0 | 0 | 0 | 5.969305 | 9.799819 | 4.794537 | 0 | 0 | 54.065509 | 23.259637 | 37.746415 | 12.648723 | 14.637928 | 17.570245 | 0 | 9.799819 | 0 | 6.041841 | 45.937546 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 66.813198 | 9.5314 | 0 | 17.168744 | 54.597304 | 5.022633 | 0 | 0 | 53.01 | 5.969305 | 4.794537 | 0 | 12.648723 | 6.606882 | 37.746415 | 11.126903 | 0 | 18.199101 | 46.198022 | 21.44433 | 5.15464 | 6.078397 | 15.320226 | 9.3733 | 2.515653 | -0.922697 | 18.842362 | 0 | 4.749231 | 0 | 0.380952 | 27 | 1 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 6 | 8 | 0 | 1 | 1 | 3 | 3.1482 | 106.2048 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl |
2,677 | 11.945553 | 11.945553 | 0.02739 | -0.803279 | 0.439229 | 426.495 | 400.287 | 426.157306 | 160 | 0 | 0.507758 | -0.457638 | 0.507758 | 0.457638 | 1.241379 | 1.931034 | 2.517241 | 32.16667 | 10.223088 | 2.178097 | -2.216608 | 2.278479 | -2.220892 | 8.161265 | -0.116485 | 2.663383 | 3.015272 | 755.866924 | 21.81119 | 16.966964 | 17.78346 | 13.815299 | 8.95632 | 9.772817 | 5.636141 | 6.666398 | 3.600713 | 4.631166 | 2.153159 | 2.981475 | -2.82 | 1,507,847.459025 | 24.218197 | 12.601557 | 8.380361 | 173.338322 | 24.844166 | 11.642267 | 0 | 6.410095 | 0 | 11.456703 | 4.794537 | 19.557031 | 0 | 0 | 0 | 39.456834 | 28.783293 | 26.365402 | 28.5942 | 35.446546 | 0 | 14.867867 | 0 | 40.660527 | 25.554313 | 28.186875 | 0 | 0 | 5.733667 | 15.406937 | 0 | 11.761885 | 52.555311 | 25.549882 | 6.923737 | 38.579889 | 16.799019 | 0 | 0 | 0 | 133.94 | 11.456703 | 14.383612 | 0 | 38.604087 | 28.400127 | 11.761885 | 4.89991 | 33.891792 | 0 | 9.967957 | 19.944256 | 14.628236 | 0.826644 | 45.048232 | -0.52591 | 6.954088 | 0.785395 | 0 | 1.552249 | 7.231066 | 0 | 0.5 | 29 | 2 | 10 | 0 | 0 | 0 | 0 | 1 | 1 | 10 | 1 | 11 | 10 | 0 | 0 | 0 | 1 | 3.01002 | 107.6924 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC |
2,678 | 12.13127 | 12.13127 | 0.032882 | -0.816124 | 0.621866 | 305.374 | 282.19 | 305.162708 | 120 | 0 | 0.313825 | -0.481222 | 0.481222 | 0.313825 | 1.136364 | 1.772727 | 2.318182 | 16.536598 | 9.819781 | 2.26579 | -2.255628 | 2.290495 | -2.278139 | 5.748012 | -0.140037 | 2.538982 | 1.825669 | 503.895152 | 15.949383 | 12.663158 | 12.663158 | 10.579719 | 7.806742 | 7.806742 | 5.912138 | 5.912138 | 4.282756 | 4.282756 | 2.808772 | 2.808772 | -1.88 | 92,825.196048 | 16.48982 | 7.939143 | 4.841557 | 130.010649 | 15.577058 | 5.749512 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 12.132734 | 62.262956 | 6.420822 | 5.917906 | 19.432465 | 11.938611 | 0 | 0 | 17.56948 | 38.52493 | 6.544756 | 29.82892 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 0 | 23.589894 | 16.009896 | 11.835812 | 37.66756 | 24.265468 | 0 | 0 | 0 | 89.62 | 5.969305 | 9.589074 | 0 | 18.308033 | 24.632996 | 31.246738 | 0 | 24.265468 | 0 | 0 | 15.577058 | 5.416818 | 0 | 22.65903 | 8.651878 | 6.574783 | 0.036502 | 7.050544 | 4.249758 | 0.69402 | 0 | 0.529412 | 22 | 3 | 5 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 2 | 5 | 6 | 1 | 0 | 1 | 2 | 2.3743 | 82.5362 | 1 | 0 | 0 | 0 | 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 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O |
2,679 | 2.293903 | 2.293903 | 1.12327 | 1.12327 | 0.24891 | 284.552 | 242.216 | 284.331177 | 122 | 0 | 0.077993 | -0.330915 | 0.330915 | 0.077993 | 0.45 | 0.75 | 1.05 | 15.271731 | 10.043466 | 2.043777 | -2.230981 | 2.126737 | -2.346412 | 4.487735 | -0.87013 | 2.377401 | 2.994007 | 180.695496 | 15.106602 | 15.053815 | 15.053815 | 9.56066 | 9.364975 | 9.364975 | 7.610125 | 7.610125 | 4.182488 | 4.182488 | 2.780689 | 2.780689 | -0.04 | 17,533.328867 | 19.96 | 13.920936 | 17.96 | 129.278014 | 4.483031 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 83.973597 | 12.841643 | 0 | 27.687772 | 4.483031 | 0 | 0 | 0 | 0 | 96.81524 | 27.687772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.170803 | 0 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.483031 | 96.436259 | 0 | 0 | 28.066753 | 0 | 1.12327 | 0 | 0 | 0 | 0 | 0 | 0 | 20.369736 | 3.625284 | 6.88171 | 1 | 20 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 15 | 0 | 0 | 0 | 0 | 6.1739 | 93.2114 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | CCCCCCCCCCCCCCCC[N+](C)(C)C |
2,680 | 8.6434 | 8.6434 | 0.373047 | 0.373047 | 0.400968 | 242.447 | 208.175 | 242.260966 | 104 | 0 | 0.043052 | -0.396377 | 0.396377 | 0.043052 | 0.470588 | 0.764706 | 1.058824 | 16.24993 | 10.045236 | 1.929004 | -2.021446 | 2.121415 | -1.844746 | 4.484332 | 0.281987 | 2.349851 | 2.846262 | 108.693586 | 12.606602 | 12.053815 | 12.053815 | 8.414214 | 8.023335 | 8.023335 | 5.319801 | 5.319801 | 3.511667 | 3.511667 | 2.306347 | 2.306347 | -0.04 | 6,072.014358 | 16.96 | 15.96 | 15.96 | 109.007616 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 90.394418 | 6.420822 | 6.606882 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 96.81524 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.713409 | 0 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 0 | 6.606882 | 6.420822 | 83.470681 | 0 | 0 | 6.923737 | 5.106527 | 0 | 0 | 0 | 8.6434 | 0 | 0 | 0 | 19.20522 | 2.651379 | 0 | 1 | 17 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 14 | 0 | 0 | 0 | 0 | 5.46 | 77.3978 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | CCCCCCCCCCCCCCCCO |
2,681 | 2.292173 | 2.292173 | 1.179436 | 1.179436 | 0.258615 | 304.542 | 266.238 | 304.299877 | 126 | 0 | 0.168269 | -0.205126 | 0.205126 | 0.168269 | 0.5 | 0.909091 | 1.363636 | 14.915582 | 10.044179 | 1.976588 | -2.024457 | 2.123284 | -2.315263 | 4.829741 | -0.69699 | 2.559683 | 1.730698 | 319.938842 | 15.719486 | 14.940567 | 14.940567 | 10.931852 | 9.873066 | 9.873066 | 6.709513 | 6.709513 | 4.547172 | 4.547172 | 3.072311 | 3.072311 | -0.85 | 101,967.533866 | 19.197281 | 15.061393 | 11.771181 | 138.700096 | 0 | 6.544756 | 12.393687 | 0 | 0 | 0 | 0 | 4.5671 | 0 | 0 | 90.039964 | 6.420822 | 18.553556 | 0 | 4.5671 | 0 | 0 | 0 | 0 | 103.359996 | 0 | 30.592788 | 0 | 0 | 4.5671 | 0 | 0 | 0 | 0 | 6.544756 | 0 | 96.81524 | 30.592788 | 0 | 0 | 0 | 3.88 | 0 | 0 | 0 | 0 | 0 | 0 | 96.436259 | 0 | 0 | 42.083625 | 0 | 2.292173 | 0 | 0 | 0 | 0 | 0 | 6.314808 | 24.42141 | 3.471609 | 0 | 0.761905 | 22 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 15 | 0 | 0 | 0 | 1 | 6.4554 | 96.949 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 |
2,682 | 6.144954 | 6.144954 | 0.250579 | 0.250579 | 0.587282 | 199.319 | 182.183 | 199.103085 | 74 | 0 | 0.10088 | -0.358952 | 0.358952 | 0.10088 | 1.384615 | 2.153846 | 2.615385 | 32.166667 | 9.761222 | 2.508456 | -2.502661 | 2.458568 | -2.598648 | 7.995424 | -0.132886 | 2.493275 | 1.833639 | 214.970285 | 8.888905 | 8.161051 | 8.977548 | 6.284424 | 5.302516 | 6.351271 | 4.611681 | 5.897544 | 3.785876 | 5.006826 | 3.078745 | 4.250281 | 0.27 | 1,954.727917 | 8.56805 | 2.878059 | 1.242761 | 84.002726 | 9.636773 | 5.435998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 0 | 38.772799 | 12.29761 | 5.601051 | 4.736863 | 11.761885 | 0 | 4.89991 | 5.917906 | 30.80243 | 25.387123 | 0 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 41.324082 | 4.736863 | 5.917906 | 19.76538 | 0 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 5.601051 | 5.435998 | 5.917906 | 38.228766 | 0 | 11.761885 | 11.823647 | 4.736863 | 6.144954 | 1.99338 | 2.581944 | 0 | 0.681644 | 2.087917 | 0 | 2.736667 | 6.023495 | 0 | 1 | 13 | 0 | 2 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 4 | 4 | 4 | 1.5602 | 54.9 | 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 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1OC2(CN3CCC2CC3)CS1 |
2,683 | 12.845247 | 12.845247 | 0.006186 | -4.51851 | 0.300949 | 494.47 | 469.27 | 494.177705 | 188 | 0 | 0.434389 | -0.507117 | 0.507117 | 0.434389 | 1.171429 | 1.857143 | 2.485714 | 19.413236 | 10.158082 | 2.340983 | -2.139221 | 2.306667 | -2.332515 | 5.954302 | -0.140454 | 3.20557 | 1.394197 | 1,149.0488 | 25.587211 | 18.749422 | 18.749422 | 16.540732 | 10.525063 | 10.525063 | 7.643411 | 7.643411 | 4.882721 | 4.882721 | 3.134757 | 3.134757 | -3.77 | 45,283,265.280401 | 25.845658 | 11.103535 | 7.105037 | 198.467347 | 35.304336 | 42.39067 | 5.693928 | 0 | 5.90718 | 6.176299 | 4.794537 | 4.983979 | 13.171245 | 0 | 0 | 42.464569 | 31.89748 | 5.563451 | 37.652563 | 5.90718 | 0 | 14.867867 | 12.781339 | 12.280265 | 26.303277 | 59.918793 | 0 | 28.636391 | 20.524182 | 13.171245 | 17.248535 | 0 | 58.078556 | 13.223971 | 0 | 16.051917 | 48.661413 | 0 | 11.387856 | 0 | 131.86 | 23.881373 | 28.178837 | 0 | 36.895888 | 23.607232 | 6.196844 | 29.813873 | 24.265468 | 0 | 10.300767 | 15.207393 | 50.838639 | 0 | 14.877777 | 22.632041 | 4.662783 | -0.011681 | 10.506157 | -4.416037 | 0.841455 | 1.485531 | 0.304348 | 35 | 5 | 9 | 0 | 0 | 0 | 2 | 1 | 3 | 8 | 4 | 12 | 11 | 0 | 0 | 0 | 3 | 2.3187 | 120.1372 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F |
2,684 | 13.312152 | 13.312152 | 0.080743 | -1.035691 | 0.204142 | 573.779 | 522.371 | 573.38902 | 230 | 0 | 0.256604 | -0.389559 | 0.389559 | 0.256604 | 0.829268 | 1.365854 | 1.878049 | 16.2715 | 9.887845 | 2.316325 | -2.350501 | 2.241645 | -2.594037 | 5.873551 | -0.133831 | 2.899948 | 2.286722 | 980.370488 | 30.526369 | 25.612478 | 25.612478 | 19.365989 | 14.989013 | 14.989013 | 12.101648 | 12.101648 | 7.585442 | 7.585442 | 5.357322 | 5.357322 | -2.98 | 446,575,305.428984 | 34.222396 | 17.086157 | 12.193385 | 244.918865 | 21.056893 | 12.083682 | 0 | 17.721539 | 5.90718 | 0 | 24.60394 | 5.008913 | 0 | 0 | 77.289249 | 42.579634 | 26.936987 | 12.145807 | 24.284676 | 23.628719 | 0 | 26.38507 | 17.753718 | 104.296842 | 13.089513 | 35.895287 | 0 | 0 | 21.376157 | 0 | 0 | 0 | 71.063161 | 25.59897 | 17.753718 | 79.209983 | 30.331835 | 0 | 0 | 0 | 139.87 | 24.229489 | 24.284676 | 0 | 42.009287 | 18.883484 | 31.246738 | 20.268296 | 5.008913 | 58.026784 | 21.376157 | 0 | 0 | 0 | 50.147286 | 21.734387 | 3.907136 | -1.232706 | 7.422899 | 4.858812 | 10.828852 | 0 | 0.677419 | 41 | 5 | 10 | 1 | 0 | 1 | 1 | 0 | 1 | 6 | 5 | 10 | 15 | 1 | 0 | 1 | 2 | 2.3097 | 159.2596 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C |
2,685 | 11.266054 | 11.266054 | 0.048741 | -0.615607 | 0.656633 | 279.34 | 258.172 | 279.158292 | 110 | 0 | 0.323412 | -0.488575 | 0.488575 | 0.323412 | 1.35 | 2.1 | 2.8 | 16.489932 | 10.10215 | 2.131396 | -2.225159 | 2.204907 | -2.420248 | 5.80476 | 0.100709 | 2.732465 | 1.970681 | 624.361216 | 14.750712 | 11.987325 | 11.987325 | 9.349155 | 6.619189 | 6.619189 | 5.853562 | 5.853562 | 2.812199 | 2.812199 | 1.820502 | 1.820502 | -1.79 | 28,488.680163 | 14.61561 | 5.682517 | 3.84994 | 116.715634 | 25.128136 | 23.977061 | 0 | 0 | 0 | 5.689743 | 0 | 4.794537 | 0 | 0 | 6.066367 | 32.903946 | 12.083682 | 5.516701 | 9.84339 | 11.033401 | 0 | 15.284746 | 0 | 32.414103 | 13.151638 | 28.683382 | 0 | 5.749512 | 15.743395 | 0 | 5.749512 | 0 | 39.869014 | 0 | 0 | 20.771212 | 22.993638 | 0 | 11.033401 | 0 | 90.14 | 6.103966 | 9.901065 | 0 | 17.835551 | 23.32767 | 0 | 0 | 18.199101 | 20.771212 | 15.284746 | 4.736863 | 5.579476 | 0 | 16.605295 | 13.089061 | 0.987633 | 0.551536 | 5.342195 | -0.615607 | 6.710411 | 0 | 0.5 | 20 | 4 | 6 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 4 | 6 | 5 | 0 | 0 | 0 | 2 | 0.984 | 78.1769 | 0 | 1 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 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 | 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 | CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O |
2,686 | 11.794604 | 11.794604 | 0.00338 | -0.006365 | 0.818667 | 324.232 | 313.144 | 322.99384 | 102 | 0 | 0.23391 | -0.325063 | 0.325063 | 0.23391 | 1.1 | 1.9 | 2.7 | 35.496785 | 10.021374 | 2.251454 | -2.1803 | 2.438565 | -2.11722 | 7.999663 | -0.113338 | 2.582251 | 2.148133 | 674.673131 | 14.11252 | 10.398334 | 12.726689 | 9.647867 | 6.102754 | 7.907438 | 4.492306 | 6.429355 | 3.138957 | 4.988316 | 2.244468 | 3.884417 | -1.16 | 47,058.940423 | 13.806232 | 5.68174 | 2.662035 | 131.018519 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 11.761885 | 41.400981 | 35.392371 | 15.732653 | 11.002792 | 4.794537 | 46.558331 | 0 | 0 | 0 | 5.249938 | 11.069642 | 63.636739 | 0 | 0 | 5.316789 | 5.687386 | 0 | 34.963765 | 11.660033 | 4.794537 | 0 | 16.376841 | 42.464569 | 10.045267 | 0 | 0 | 29.1 | 0 | 4.794537 | 0 | 11.157118 | 15.79812 | 16.814289 | 0 | 17.828252 | 36.398202 | 5.316789 | 23.20188 | 0 | 13.961487 | 11.794604 | 4.253761 | 2.786994 | 0.384696 | 13.207347 | 0 | 0 | 0 | 0.133333 | 20 | 1 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 1 | 5 | 1 | 0 | 0 | 0 | 3 | 4.7681 | 85.8347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl |
2,687 | 13.017406 | 13.017406 | 0.363382 | -4.365561 | 0.682512 | 334.345 | 317.209 | 334.140531 | 126 | 0 | 0.41599 | -0.352293 | 0.41599 | 0.352293 | 1 | 1.75 | 2.458333 | 19.413179 | 10.151989 | 2.306987 | -2.333241 | 2.325853 | -2.445372 | 5.852433 | -0.137048 | 3.031477 | 1.895456 | 891.86365 | 16.896977 | 13.215277 | 13.215277 | 11.431672 | 7.84868 | 7.84868 | 6.190418 | 6.190418 | 4.56931 | 4.56931 | 3.188542 | 3.188542 | -2.28 | 426,068.034284 | 15.259573 | 5.374436 | 2.486382 | 136.650971 | 14.200514 | 0 | 5.817863 | 0 | 0 | 6.176299 | 0 | 4.983979 | 13.171245 | 0 | 0 | 37.379507 | 32.375869 | 22.113554 | 13.171245 | 22.367965 | 0 | 14.284583 | 0 | 6.176299 | 38.126607 | 42.09213 | 0 | 0 | 4.89991 | 18.989108 | 0 | 0 | 47.51128 | 6.176299 | 0 | 5.563451 | 36.528679 | 0 | 16.550102 | 0 | 23.78 | 11.73975 | 13.171245 | 0 | 0 | 11.033401 | 49.646323 | 6.066367 | 0 | 22.730272 | 21.83147 | 0 | 40.965057 | 0 | 8.963682 | 0 | 1.299515 | 0.74993 | 7.587997 | -2.498319 | 3.452351 | 2.06312 | 0.352941 | 24 | 0 | 4 | 0 | 1 | 1 | 1 | 2 | 3 | 4 | 0 | 7 | 1 | 0 | 1 | 1 | 4 | 3.2581 | 87.41 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4 |
2,688 | 6.030216 | 6.030216 | 0.264008 | 0.264008 | 0.581309 | 285.694 | 277.63 | 285.041738 | 98 | 0 | 0.223356 | -0.46095 | 0.46095 | 0.223356 | 1.2 | 2.1 | 2.9 | 35.495691 | 10.218215 | 2.140581 | -2.015673 | 2.250661 | -2.020111 | 6.310591 | 0.576993 | 3.079931 | 2.119673 | 928.89857 | 13.68987 | 10.116519 | 10.872448 | 9.720347 | 5.876107 | 6.254072 | 4.279595 | 4.716031 | 3.00022 | 3.235317 | 2.111963 | 2.284066 | -2.6 | 87,177.454326 | 11.245444 | 3.944809 | 1.549295 | 117.353206 | 10.150818 | 0 | 11.407425 | 11.772744 | 0 | 0 | 0 | 9.967957 | 4.515398 | 5.098682 | 11.60094 | 30.331835 | 10.408858 | 11.779864 | 4.417151 | 34.099381 | 0 | 19.582037 | 0 | 0 | 5.733667 | 41.617632 | 0 | 11.584652 | 5.733667 | 5.948339 | 0 | 11.60094 | 19.582037 | 0 | 0 | 0 | 41.012149 | 5.022633 | 28.134754 | 0 | 82.24 | 0 | 0 | 0 | 5.948339 | 22.254462 | 10.902925 | 4.515398 | 36.594998 | 0 | 15.066639 | 21.751758 | 6.781794 | 6.030216 | 8.753291 | 5.709747 | 7.231528 | 1.291095 | 8.913035 | 1.567073 | 0 | 0 | 0 | 20 | 2 | 6 | 0 | 0 | 0 | 1 | 3 | 4 | 6 | 1 | 7 | 1 | 0 | 0 | 0 | 4 | 2.7731 | 75.4124 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N |
2,689 | 12.19032 | 12.19032 | 0.090479 | -1.424726 | 0.216541 | 499.528 | 470.296 | 499.217932 | 192 | 0 | 0.303178 | -0.481222 | 0.481222 | 0.303178 | 1.111111 | 1.805556 | 2.472222 | 16.55981 | 10.058128 | 2.472571 | -2.164806 | 2.321983 | -2.421563 | 5.833965 | -0.137631 | 3.397013 | 1.446489 | 1,231.665521 | 25.819262 | 19.664277 | 19.664277 | 17.278096 | 11.609486 | 11.609486 | 8.466531 | 8.466531 | 5.917561 | 5.917561 | 4.02696 | 4.02696 | -3.81 | 127,813,976.947304 | 25.287925 | 10.848541 | 5.373344 | 205.880618 | 36.42369 | 17.724633 | 23.796908 | 5.948339 | 5.90718 | 5.969305 | 14.156174 | 4.983979 | 9.967957 | 0 | 24.265468 | 30.892283 | 19.510334 | 6.32732 | 29.64552 | 34.806565 | 0 | 24.835824 | 0 | 50.726002 | 24.139969 | 41.719691 | 0 | 0 | 16.367245 | 11.766202 | 0 | 0 | 78.116514 | 27.167581 | 0 | 30.699363 | 30.592788 | 0 | 11.163878 | 0 | 197.74 | 36.416285 | 19.802129 | 0 | 23.834201 | 31.447857 | 11.126903 | 10.89442 | 6.923737 | 24.265468 | 25.585513 | 15.577058 | 7.086441 | 0 | 35.80975 | 35.361221 | 8.65136 | -0.985445 | 7.710976 | -2.555109 | 2.587473 | 0 | 0.434783 | 36 | 7 | 13 | 0 | 1 | 1 | 1 | 2 | 3 | 11 | 6 | 13 | 10 | 0 | 1 | 1 | 4 | -0.1644 | 128.9352 | 1 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O |
2,690 | 10.226865 | 10.226865 | 0.370212 | -1.167344 | 0.615979 | 349.391 | 326.207 | 349.175004 | 136 | 0 | 0.167146 | -0.393567 | 0.393567 | 0.167146 | 1.12 | 1.92 | 2.64 | 16.562547 | 9.954339 | 2.435563 | -2.228703 | 2.321413 | -2.326397 | 5.824005 | -0.051066 | 3.184999 | 1.624934 | 732.383416 | 17.388541 | 13.822836 | 13.822836 | 12.185872 | 8.752872 | 8.752872 | 6.754457 | 6.754457 | 5.096095 | 5.096095 | 3.693887 | 3.693887 | -1.81 | 973,195.644513 | 16.647321 | 6.83156 | 2.969677 | 144.239953 | 25.373234 | 24.639219 | 23.209642 | 0 | 0 | 0 | 4.5671 | 14.951936 | 0 | 0 | 19.262465 | 12.841643 | 6.041841 | 12.934202 | 20.056445 | 16.981741 | 0 | 19.519035 | 0 | 62.685749 | 11.923671 | 12.65464 | 0 | 0 | 5.316789 | 5.817863 | 0 | 0 | 65.799239 | 4.736863 | 0 | 38.332009 | 12.65464 | 0 | 11.163878 | 0 | 125.55 | 24.5398 | 15.319582 | 0 | 6.606882 | 23.023582 | 12.841643 | 31.917105 | 4.5671 | 0 | 20.268724 | 4.736863 | 7.145593 | 0 | 12.958482 | 32.883356 | 1.119408 | 0.668883 | 0.380474 | 4.880682 | -0.370212 | 0 | 0.6875 | 25 | 4 | 9 | 1 | 1 | 2 | 0 | 2 | 2 | 9 | 4 | 9 | 4 | 1 | 1 | 2 | 4 | 0.1824 | 88.8281 | 0 | 3 | 3 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O |
2,691 | 14.427112 | 14.427112 | 0.202982 | -1.427316 | 0.334963 | 710.885 | 680.645 | 710.110967 | 244 | 0 | 0.265205 | -0.392401 | 0.392401 | 0.265205 | 0.765957 | 1.361702 | 2.12766 | 33.117092 | 9.856 | 2.783621 | -2.57996 | 2.688752 | -2.76861 | 8.782024 | -0.165938 | 3.707692 | 1.249586 | 1,978.707871 | 32.888176 | 25.498411 | 28.764398 | 22.487307 | 15.084935 | 19.384595 | 12.966503 | 18.334664 | 11.10718 | 18.449004 | 8.491681 | 15.715692 | -3.02 | 73,005,951,153.6811 | 30.068758 | 9.355334 | 3.124909 | 284.87444 | 34.796672 | 11.704701 | 9.741914 | 9.741914 | 23.628719 | 0 | 24.078058 | 0 | 0 | 0 | 57.985998 | 39.283982 | 62.335265 | 13.213764 | 29.391204 | 83.394622 | 0 | 24.166739 | 0 | 44.030173 | 39.673568 | 65.854683 | 0 | 0 | 5.316789 | 5.687386 | 0 | 43.175592 | 118.014897 | 31.137896 | 0 | 17.547725 | 54.72778 | 0 | 10.902925 | 0 | 138.66 | 44.402294 | 29.391204 | 0 | 36.470362 | 0 | 27.717214 | 57.875321 | 26.042926 | 54.72778 | 9.883888 | 0 | 2.159824 | 0 | 57.076233 | 25.225789 | 2.549861 | -1.113633 | 15.767464 | 1.849349 | -0.993892 | 9.895671 | 0.419355 | 47 | 3 | 12 | 0 | 8 | 8 | 2 | 1 | 3 | 12 | 3 | 16 | 5 | 0 | 7 | 7 | 11 | 1.8735 | 181.8033 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO |
2,692 | 13.503549 | 13.503549 | 0.148023 | -0.944071 | 0.180939 | 529.638 | 490.326 | 529.290034 | 208 | 0 | 0.245596 | -0.342515 | 0.342515 | 0.245596 | 0.973684 | 1.657895 | 2.342105 | 16.467 | 9.984838 | 2.408815 | -2.33354 | 2.215398 | -2.619866 | 5.975608 | -0.143983 | 3.395356 | 1.841865 | 1,000.932139 | 27.656125 | 22.073132 | 22.073132 | 18.205616 | 13.393556 | 13.393556 | 10.366321 | 10.366321 | 7.138957 | 7.138957 | 4.983943 | 4.983943 | -3.47 | 244,812,997.579607 | 29.091381 | 13.896425 | 7.766202 | 222.59869 | 20.850276 | 24.167363 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 57.020953 | 37.164644 | 19.3864 | 0 | 29.179939 | 29.535899 | 0 | 26.330372 | 5.917906 | 89.381411 | 6.544756 | 35.895287 | 0 | 0 | 21.430462 | 0 | 0 | 0 | 70.355181 | 30.393508 | 5.917906 | 64.356677 | 30.331835 | 0 | 0 | 0 | 156.94 | 41.888903 | 23.972686 | 0 | 30.573909 | 45.069686 | 5.563451 | 4.89991 | 5.480097 | 44.17931 | 15.950366 | 5.207253 | 0 | 0 | 66.449058 | 17.152496 | 2.433302 | -2.305147 | 5.892904 | 3.457781 | 4.086273 | 0 | 0.592593 | 38 | 5 | 11 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 5 | 11 | 9 | 0 | 2 | 2 | 3 | 0.8 | 138.5253 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)NO |
2,693 | 13.719084 | 13.719084 | 0.13921 | -0.989162 | 0.150671 | 573.691 | 530.347 | 573.316249 | 226 | 0 | 0.245607 | -0.496768 | 0.496768 | 0.245607 | 1.02439 | 1.707317 | 2.365854 | 16.468902 | 9.954265 | 2.413215 | -2.339385 | 2.227044 | -2.621332 | 5.975908 | -0.144147 | 3.475179 | 1.875538 | 1,079.818608 | 29.940582 | 24.111137 | 24.111137 | 19.675473 | 14.454617 | 14.454617 | 10.870312 | 10.870312 | 8.001506 | 8.001506 | 5.301003 | 5.301003 | -3.67 | 1,038,633,041.897601 | 31.852307 | 15.362902 | 8.656289 | 240.44212 | 25.587138 | 29.916875 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 45.242673 | 49.297378 | 19.3864 | 7.109798 | 33.916802 | 29.535899 | 0 | 26.330372 | 5.917906 | 95.802232 | 13.654554 | 29.82892 | 0 | 5.749512 | 26.167325 | 0 | 5.749512 | 0 | 77.464979 | 30.393508 | 5.917906 | 70.777499 | 24.265468 | 0 | 0 | 0 | 166.17 | 47.796082 | 23.972686 | 0 | 31.087551 | 50.819198 | 5.563451 | 4.89991 | 24.722628 | 25.980209 | 15.950366 | 9.944116 | 5.221486 | 0 | 67.194064 | 17.263528 | 2.378308 | -1.65944 | 3.683761 | 3.969804 | 4.223972 | 1.557849 | 0.62069 | 41 | 5 | 12 | 0 | 2 | 2 | 1 | 0 | 1 | 7 | 5 | 12 | 11 | 0 | 2 | 2 | 3 | 1.1987 | 149.6943 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CCCCCC(=O)NO |
2,694 | 13.494711 | 13.494711 | 0.127303 | -0.919877 | 0.378554 | 513.639 | 474.327 | 513.295119 | 202 | 0 | 0.245596 | -0.356347 | 0.356347 | 0.245596 | 0.972973 | 1.648649 | 2.324324 | 16.172331 | 9.98626 | 2.4087 | -2.333542 | 2.213918 | -2.619936 | 5.97558 | -0.14398 | 3.349887 | 1.866345 | 982.658753 | 26.949019 | 21.918812 | 21.918812 | 17.667612 | 13.169949 | 13.169949 | 10.21075 | 10.21075 | 6.91114 | 6.91114 | 4.855127 | 4.855127 | -3.43 | 140,125,814.933673 | 28.146158 | 13.210799 | 7.774569 | 217.850418 | 26.167064 | 24.167363 | 0 | 29.535899 | 0 | 0 | 23.972686 | 0 | 0 | 0 | 44.17931 | 43.585466 | 26.434072 | 0 | 23.972686 | 29.535899 | 0 | 26.167064 | 5.917906 | 83.463505 | 13.089513 | 35.895287 | 0 | 0 | 21.267154 | 0 | 0 | 0 | 71.692685 | 30.393508 | 5.917906 | 58.438771 | 30.331835 | 0 | 0 | 0 | 136.71 | 35.981723 | 23.972686 | 0 | 30.060267 | 45.193621 | 5.563451 | 6.923737 | 4.89991 | 44.17931 | 21.267154 | 0 | 0 | 0 | 66.29485 | 11.286722 | 0.859229 | -1.843929 | 6.056608 | 2.976103 | 6.037084 | 0 | 0.592593 | 37 | 4 | 10 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 4 | 10 | 8 | 0 | 2 | 2 | 3 | 0.6505 | 138.0458 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCNC(=O)C |
2,695 | 13.481248 | 13.481248 | 0.040384 | -0.940589 | 0.366538 | 514.623 | 476.319 | 514.279135 | 202 | 0 | 0.30284 | -0.48123 | 0.48123 | 0.30284 | 0.945946 | 1.621622 | 2.297297 | 16.365289 | 9.98493 | 2.408751 | -2.333528 | 2.215341 | -2.619865 | 5.975531 | -0.14399 | 3.349887 | 1.866345 | 982.368259 | 26.949019 | 21.573132 | 21.573132 | 17.667612 | 13.143556 | 13.143556 | 10.225079 | 10.225079 | 7.00106 | 7.00106 | 4.91871 | 4.91871 | -3.43 | 140,125,814.933673 | 28.146158 | 13.210799 | 7.774569 | 217.09479 | 25.956803 | 24.167363 | 0 | 23.628719 | 0 | 5.969305 | 23.972686 | 0 | 0 | 0 | 57.020953 | 37.164644 | 19.3864 | 0 | 29.079213 | 29.598024 | 0 | 20.850276 | 5.917906 | 89.381411 | 6.544756 | 35.895287 | 0 | 0 | 15.950366 | 0 | 0 | 0 | 70.316581 | 30.393508 | 5.917906 | 64.356677 | 30.331835 | 0 | 0 | 0 | 144.91 | 41.951028 | 23.972686 | 0 | 30.573909 | 45.069686 | 5.563451 | 4.89991 | 0 | 44.17931 | 15.950366 | 5.106527 | 0 | 0 | 65.869784 | 17.353911 | 0.843825 | -2.692321 | 5.905826 | 3.296783 | 4.08886 | 0 | 0.592593 | 37 | 4 | 10 | 0 | 2 | 2 | 1 | 0 | 1 | 5 | 4 | 10 | 9 | 0 | 2 | 2 | 3 | 1.3792 | 136.2319 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 4 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)O |
2,696 | 13.528249 | 13.528249 | 0.204705 | -0.931345 | 0.169515 | 543.665 | 502.337 | 543.305684 | 214 | 0 | 0.245596 | -0.342515 | 0.342515 | 0.245596 | 0.948718 | 1.615385 | 2.307692 | 16.467001 | 9.984448 | 2.408829 | -2.333555 | 2.215937 | -2.619863 | 5.9756 | -0.143979 | 3.41594 | 1.80365 | 1,016.955835 | 28.363232 | 22.780239 | 22.780239 | 18.705616 | 13.893556 | 13.893556 | 10.719874 | 10.719874 | 7.388957 | 7.388957 | 5.16072 | 5.16072 | -3.47 | 398,599,909.932172 | 30.076773 | 14.619866 | 8.509115 | 228.963632 | 20.850276 | 24.167363 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 63.441775 | 37.164644 | 19.3864 | 0 | 29.179939 | 29.535899 | 0 | 26.330372 | 5.917906 | 95.802232 | 6.544756 | 35.895287 | 0 | 0 | 21.430462 | 0 | 0 | 0 | 70.355181 | 30.393508 | 5.917906 | 70.777499 | 30.331835 | 0 | 0 | 0 | 156.94 | 41.888903 | 23.972686 | 0 | 30.573909 | 38.648865 | 18.405095 | 4.89991 | 5.480097 | 44.17931 | 15.950366 | 5.207253 | 0 | 0 | 66.543381 | 17.186526 | 2.458358 | -2.198198 | 5.993251 | 4.576665 | 4.106684 | 0 | 0.607143 | 39 | 5 | 11 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 5 | 11 | 10 | 0 | 2 | 2 | 3 | 1.1901 | 143.1423 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCCC(=O)NO |
2,697 | 13.475159 | 13.475159 | 0.068769 | -0.960815 | 0.191751 | 515.611 | 478.315 | 515.274384 | 202 | 0 | 0.245596 | -0.342515 | 0.342515 | 0.245596 | 1 | 1.675676 | 2.351351 | 16.467 | 9.98539 | 2.408854 | -2.333494 | 2.214768 | -2.619884 | 5.97566 | -0.143979 | 3.375746 | 1.878741 | 984.929149 | 26.949019 | 21.366026 | 21.366026 | 17.705616 | 12.893556 | 12.893556 | 10.012767 | 10.012767 | 6.888957 | 6.888957 | 4.807166 | 4.807166 | -3.47 | 150,510,663.299922 | 28.106791 | 13.182426 | 7.512422 | 216.233748 | 20.850276 | 24.167363 | 0 | 29.535899 | 0 | 0 | 29.179939 | 5.480097 | 0 | 0 | 50.600131 | 37.164644 | 19.3864 | 0 | 29.179939 | 29.535899 | 0 | 26.330372 | 5.917906 | 82.960589 | 6.544756 | 35.895287 | 0 | 0 | 21.430462 | 0 | 0 | 0 | 70.355181 | 30.393508 | 5.917906 | 57.935856 | 30.331835 | 0 | 0 | 0 | 156.94 | 47.796082 | 23.972686 | 0 | 31.087551 | 32.228043 | 5.563451 | 4.89991 | 5.480097 | 44.17931 | 15.950366 | 5.207253 | 0 | 0 | 66.345511 | 17.109256 | 2.401475 | -2.447097 | 5.761301 | 2.434665 | 4.061555 | 0 | 0.576923 | 37 | 5 | 11 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 5 | 11 | 8 | 0 | 2 | 2 | 3 | 0.4099 | 133.9083 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCC(=O)NO |
2,698 | 11.161482 | 11.161482 | 0.031857 | -0.031857 | 0.216918 | 308.506 | 272.218 | 308.27153 | 128 | 0 | 0.305267 | -0.465969 | 0.465969 | 0.305267 | 0.954545 | 1.545455 | 2.090909 | 16.531807 | 9.993235 | 2.072844 | -2.065005 | 2.228065 | -2.025199 | 5.686599 | -0.142743 | 3.017047 | 1.707489 | 296.082369 | 15.882623 | 14.655149 | 14.655149 | 10.825699 | 9.648995 | 9.648995 | 6.644812 | 6.644812 | 4.623513 | 4.623513 | 3.258998 | 3.258998 | -0.79 | 111,458.7594 | 19.257148 | 13.844292 | 10.868201 | 137.252784 | 4.736863 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 69.939435 | 38.52493 | 6.420822 | 6.606882 | 9.5314 | 5.969305 | 0 | 0 | 5.917906 | 96.81524 | 6.606882 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 12.576187 | 9.5314 | 5.917906 | 96.81524 | 12.15204 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 5.969305 | 13.027704 | 12.338728 | 77.049859 | 0 | 6.923737 | 12.15204 | 4.736863 | 4.923515 | 0 | 11.161482 | 0 | 0 | 0.865928 | 0 | 22.674196 | 2.374879 | 0 | 0.85 | 22 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 14 | 0 | 0 | 0 | 1 | 6.1969 | 93.901 | 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 | 2 | 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 | 9 | 0 | CCOC(=O)CCCCCCCCCCCCC1CCC=C1 |
2,699 | 5.612097 | 5.612097 | 0.264627 | 0.264627 | 0.560251 | 348.378 | 330.234 | 348.123034 | 130 | 0 | 0.230801 | -0.492845 | 0.492845 | 0.230801 | 0.807692 | 1.576923 | 2.346154 | 16.696796 | 9.945153 | 2.191641 | -2.137739 | 2.441364 | -2.399349 | 6.220651 | -0.251768 | 3.116614 | 1.942682 | 1,199.655923 | 17.836134 | 14.588659 | 14.588659 | 12.70704 | 8.367315 | 8.367315 | 6.346611 | 6.346611 | 5.026827 | 5.026827 | 3.859404 | 3.859404 | -3.18 | 1,892,174.187488 | 15.104543 | 5.408143 | 1.94657 | 149.359464 | 24.681119 | 5.687386 | 22.998047 | 6.792942 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 45.810365 | 11.452591 | 19.605819 | 24.681119 | 38.004732 | 0 | 0 | 0 | 0 | 21.012537 | 42.464569 | 0 | 22.998047 | 24.681119 | 5.687386 | 22.998047 | 0 | 21.012537 | 0 | 0 | 0 | 42.464569 | 0 | 32.317345 | 0 | 64.56 | 0 | 0 | 0 | 6.792942 | 5.749512 | 55.253267 | 0 | 14.219595 | 18.199101 | 29.999136 | 18.947452 | 22.130226 | 0 | 0 | 6.536398 | 5.238793 | 2.997182 | 14.363249 | 0 | 0.264627 | 3.302857 | 0.142857 | 26 | 3 | 5 | 0 | 1 | 1 | 4 | 0 | 4 | 4 | 1 | 5 | 2 | 0 | 0 | 0 | 5 | 3.7655 | 100.7351 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 6 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C2=CC(=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)[NH3+])OC |
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