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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,300 | 11.714129 | 11.714129 | 0.009142 | -3.487739 | 0.757162 | 249.335 | 234.215 | 249.08235 | 90 | 0 | 0.200016 | -0.219109 | 0.219109 | 0.200016 | 1.176471 | 1.705882 | 2.117647 | 32.22781 | 9.872265 | 2.15191 | -2.183896 | 2.233808 | -2.105711 | 7.938981 | 0.587599 | 2.253905 | 3.130031 | 554.922405 | 13.104448 | 10.13606 | 10.952557 | 7.771004 | 5.190142 | 6.736462 | 4.751236 | 6.584824 | 2.370604 | 3.794223 | 1.343187 | 2.255772 | -1.6 | 3,975.888425 | 13.464935 | 4.722156 | 3.43193 | 102.314373 | 0 | 0 | 0 | 9.837253 | 0 | 0 | 0 | 8.417797 | 5.261892 | 0 | 32.903946 | 23.111176 | 11.484072 | 10.964705 | 8.417797 | 9.837253 | 5.261892 | 0 | 0 | 31.081686 | 0 | 41.312992 | 0 | 6.069221 | 0 | 0 | 0 | 0 | 8.417797 | 15.252244 | 11.331113 | 26.334663 | 40.645024 | 0 | 0 | 0 | 57.93 | 9.837253 | 8.417797 | 0 | 10.310474 | 0 | 17.047524 | 0 | 30.33469 | 0 | 20.771212 | 5.261892 | 23.428259 | 0 | 0.205556 | 9.241798 | 1.060963 | 0 | 8.40109 | 0.965281 | 6.184792 | -3.487739 | 0.307692 | 17 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 4 | 2 | 0 | 0 | 0 | 1 | 2.79508 | 67.0808 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N |
2,301 | 13.402125 | 13.402125 | 0.066788 | -4.729944 | 0.510265 | 356.3 | 341.18 | 356.098392 | 134 | 0 | 0.416213 | -0.465577 | 0.465577 | 0.416213 | 1.24 | 1.84 | 2.36 | 19.413187 | 9.815003 | 2.447153 | -2.273942 | 2.434735 | -2.319452 | 5.920453 | -0.430612 | 2.518033 | 2.821161 | 796.814721 | 18.938793 | 13.600852 | 13.600852 | 11.590441 | 7.165574 | 7.165574 | 5.440629 | 5.440629 | 3.90453 | 3.90453 | 2.915278 | 2.915278 | -2.84 | 213,211.925091 | 18.497966 | 6.577182 | 3.349143 | 140.670298 | 10.053652 | 5.917906 | 0 | 0 | 5.697039 | 12.145604 | 10.114318 | 4.794537 | 13.171245 | 0 | 18.199101 | 25.477293 | 5.697039 | 28.866704 | 27.625956 | 5.969305 | 0 | 5.316789 | 0 | 25.941679 | 7.109798 | 68.170912 | 0 | 0 | 5.316789 | 13.171245 | 0 | 0 | 18.002414 | 15.707699 | 10.114318 | 30.892283 | 46.929691 | 0 | 0 | 0 | 81.47 | 34.247312 | 28.080101 | 0 | 22.530635 | 0 | 19.242532 | 25.980209 | 0 | 0 | 10.053652 | 0 | 44.843774 | 0 | 22.892432 | 14.193756 | -1.88999 | -2.430229 | 4.480396 | -4.729944 | 2.827952 | 1.061852 | 0.3125 | 25 | 1 | 6 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 1 | 9 | 3 | 0 | 0 | 0 | 2 | 3.3474 | 81.7311 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC |
2,302 | 12.549085 | 12.549085 | 0.081001 | -0.668981 | 0.378467 | 329.441 | 298.193 | 329.231456 | 134 | 0 | 0.244674 | -0.34702 | 0.34702 | 0.244674 | 1.26087 | 1.826087 | 2.217391 | 16.506066 | 9.849201 | 2.350289 | -2.33267 | 2.215643 | -2.547096 | 5.886235 | -0.1551 | 2.457517 | 5.146063 | 404.619754 | 18.206742 | 15.126864 | 15.126864 | 10.53913 | 7.964715 | 7.964715 | 7.106892 | 7.106892 | 3.646397 | 3.646397 | 2.191629 | 2.191629 | -1.63 | 45,665.579965 | 21.37 | 9.495801 | 7.452805 | 138.515751 | 10.216698 | 6.041841 | 0 | 18.224455 | 0 | 0 | 19.590865 | 5.063218 | 0 | 0 | 40.536592 | 11.835812 | 14.095344 | 12.462662 | 19.590865 | 18.224455 | 0 | 15.279916 | 11.332897 | 52.999254 | 20.6401 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 60.076776 | 14.383612 | 11.332897 | 46.957414 | 0 | 0 | 0 | 0 | 89.95 | 17.374737 | 19.590865 | 0 | 24.769211 | 11.484039 | 12.841643 | 4.89991 | 14.095344 | 27.694949 | 5.316789 | 0 | 0 | 0 | 36.929111 | 12.642742 | -0.448531 | -1.059472 | -0.668981 | 2.514794 | 7.555331 | 3.285006 | 0.8125 | 23 | 2 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 7 | 9 | 0 | 0 | 0 | 0 | 1.2595 | 87.6512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C |
2,303 | 13.44379 | 13.44379 | 0.017749 | -3.787644 | 0.270411 | 574.7 | 536.396 | 574.246121 | 218 | 0 | 0.336638 | -0.463716 | 0.463716 | 0.336638 | 1.1 | 1.8 | 2.475 | 32.233385 | 9.795431 | 2.386809 | -2.347549 | 2.286746 | -2.532674 | 7.878524 | -0.155792 | 3.372149 | 1.505252 | 1,303.165254 | 28.863232 | 22.69865 | 23.515146 | 19.101393 | 13.770707 | 15.379872 | 10.588937 | 12.557838 | 7.624985 | 9.368104 | 5.338163 | 6.770527 | -3.06 | 750,702,451.895206 | 29.911412 | 13.069738 | 6.979196 | 234.267633 | 20.893846 | 5.693928 | 6.103966 | 15.930471 | 5.90718 | 5.969305 | 14.156174 | 13.212334 | 4.305216 | 0 | 43.676394 | 55.7182 | 11.735769 | 31.491089 | 32.644799 | 27.806956 | 0 | 14.189104 | 11.651574 | 75.933925 | 13.151638 | 59.415877 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 71.519591 | 31.852301 | 5.917906 | 71.989049 | 42.464569 | 0 | 0 | 0 | 161.03 | 46.49752 | 27.907936 | 0 | 36.558167 | 43.361488 | 10.726038 | 10.633467 | 36.398202 | 6.923737 | 5.316789 | 10.47053 | 33.607933 | 0 | 39.187208 | 13.693907 | 7.025299 | -2.453071 | 10.799742 | 2.522916 | 1.65371 | -3.787644 | 0.535714 | 40 | 4 | 11 | 1 | 1 | 2 | 1 | 1 | 2 | 9 | 3 | 12 | 11 | 1 | 0 | 1 | 4 | 1.794 | 147.5957 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCCCOC(=O)C(C(C1CCC(CC1)N)NC(=O)C2=CC=C3N2C(=O)CN(C3)S(=O)(=O)CC4=CC=CC=C4)O |
2,304 | 10.190246 | 10.190246 | 0.233141 | -1.320785 | 0.305381 | 193.033 | 180.937 | 193.058009 | 70 | 0 | 0.451752 | -0.480064 | 0.480064 | 0.451752 | 1.583333 | 2.166667 | 2.583333 | 32.166491 | 9.88026 | 2.115466 | -2.042897 | 2.044222 | -2.321923 | 7.989373 | -0.137431 | 1.966328 | 3.254133 | 145.40991 | 9.560478 | 6.511509 | 7.328005 | 5.536581 | 3.459984 | 4.614685 | 2.288939 | 3.438769 | 1.134995 | 2.254191 | 0.470331 | 1.410994 | -0.235065 | 312.646102 | 11.764935 | 6.299599 | 6.473571 | 75.098848 | 20.88824 | 6.041841 | 0 | 0 | 0 | 13.087698 | 4.794537 | 0 | 11.761885 | 0 | 0 | 12.073027 | 5.752854 | 0 | 19.94911 | 24.849583 | 0 | 0 | 5.733667 | 12.362014 | 11.505707 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 45.789818 | 4.794537 | 0 | 0 | 0 | 6.320173 | 0 | 0 | 103.78 | 19.129538 | 4.794537 | 0 | 6.320173 | 11.505707 | 0 | 11.761885 | 0 | 0 | 0 | 20.88824 | 0 | 1.292176 | 10.190246 | 25.196279 | 5.187987 | -0.242781 | -0.869597 | 0.233141 | 0 | -1.320785 | 0.8 | 12 | 5 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 4 | 7 | 6 | 0 | 0 | 0 | 0 | -1.3957 | 47.9348 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | B(CCSCC(C(=O)O)N)(O)O |
2,305 | 13.856458 | 13.856458 | 0.080059 | -1.548242 | 0.414943 | 521.05 | 483.754 | 520.222781 | 198 | 0 | 0.306028 | -0.457495 | 0.457495 | 0.306028 | 1.138889 | 1.805556 | 2.444444 | 35.495829 | 9.452759 | 2.759333 | -2.636157 | 2.716636 | -2.692735 | 6.25879 | -0.203191 | 3.050583 | 1.801524 | 1,048.498407 | 26.681434 | 21.765867 | 22.521796 | 16.811587 | 13.033117 | 13.411081 | 11.402167 | 12.027585 | 9.81175 | 10.736517 | 8.005845 | 8.528551 | -1.99 | 63,315,769.572844 | 27.055746 | 9.086881 | 3.482901 | 217.160836 | 14.580253 | 0 | 17.991178 | 5.783245 | 0 | 11.938611 | 19.178149 | 0 | 0 | 11.60094 | 46.267811 | 49.671139 | 29.58953 | 10.978139 | 33.758402 | 35.10604 | 0 | 0 | 28.583699 | 89.722805 | 6.606882 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 51.797699 | 28.651875 | 28.583699 | 73.143616 | 23.801165 | 0 | 0 | 0 | 106.97 | 51.737908 | 24.284676 | 0 | 42.799428 | 19.262465 | 5.573105 | 6.07602 | 19.923495 | 26.847232 | 0 | 21.074666 | 11.275347 | 7.477961 | 49.457204 | 11.778579 | -2.266815 | -2.236839 | 0 | 6.181602 | 8.610738 | 0 | 0.714286 | 36 | 1 | 7 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 1 | 8 | 6 | 3 | 0 | 3 | 4 | 4.0868 | 133.0178 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC |
2,306 | 12.607654 | 12.607654 | 0.056726 | -1.679557 | 0.608493 | 408.922 | 379.69 | 408.170352 | 154 | 0 | 0.189906 | -0.391212 | 0.391212 | 0.189906 | 1.321429 | 2 | 2.642857 | 35.495828 | 9.453308 | 2.739904 | -2.634474 | 2.70853 | -2.685706 | 6.258621 | -0.179102 | 2.842931 | 1.837692 | 804.748825 | 20.698306 | 16.613088 | 17.369017 | 12.963233 | 10.142335 | 10.5203 | 9.749151 | 10.374569 | 8.791253 | 9.71602 | 7.261033 | 7.783739 | -1.01 | 1,500,075.636523 | 20.270409 | 6.004808 | 2.088215 | 170.009516 | 15.319582 | 12.207933 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 11.60094 | 32.420336 | 55.589045 | 10.829981 | 10.978139 | 24.908657 | 23.16743 | 0 | 0 | 28.583699 | 63.033688 | 6.606882 | 23.801165 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 50.072144 | 9.589074 | 28.583699 | 46.454498 | 23.801165 | 0 | 0 | 0 | 94.83 | 39.799297 | 24.908657 | 0 | 29.957785 | 19.262465 | 5.573105 | 6.07602 | 6.07602 | 26.847232 | 0 | 11.60094 | 0 | 7.303391 | 23.512264 | 32.333874 | -2.249917 | -1.148565 | 0 | 6.222702 | 4.970696 | 0 | 0.727273 | 28 | 3 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 3 | 6 | 2 | 3 | 0 | 3 | 4 | 2.165 | 104.6894 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C |
2,307 | 11.358555 | 11.358555 | 0.126557 | -0.606578 | 0.766307 | 291.347 | 270.179 | 291.147058 | 114 | 0 | 0.194475 | -0.486902 | 0.486902 | 0.194475 | 1.428571 | 2.190476 | 2.857143 | 16.497304 | 10.20329 | 2.129943 | -2.145694 | 2.285226 | -2.346859 | 5.966582 | 0.098481 | 2.871191 | 2.060423 | 617.764544 | 15.405413 | 12.550274 | 12.550274 | 9.969234 | 7.048163 | 7.048163 | 5.369113 | 5.369113 | 3.047917 | 3.047917 | 1.94014 | 1.94014 | -1.85 | 57,349.176303 | 15.537171 | 6.736714 | 4.059198 | 123.446097 | 19.57733 | 12.710848 | 22.876024 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 25.980209 | 12.132734 | 24.896559 | 0 | 19.055078 | 16.752489 | 0 | 5.316789 | 0 | 32.917019 | 13.151638 | 30.025716 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 36.187218 | 0 | 0 | 31.325996 | 28.682619 | 0 | 10.969244 | 0 | 71.7 | 6.103966 | 9.901065 | 0 | 12.390127 | 29.679377 | 5.386224 | 6.923737 | 12.132734 | 25.980209 | 5.316789 | 9.154014 | 11.13068 | 0 | 11.358555 | 13.804795 | 0.533999 | 0.712952 | 7.454574 | -0.606578 | 6.111023 | 0 | 0.4375 | 21 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 2 | 5 | 7 | 0 | 0 | 0 | 2 | 2.3731 | 80.859 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O |
2,308 | 10.916042 | 10.916042 | 0.097801 | -0.133704 | 0.570183 | 155.197 | 142.093 | 155.094629 | 62 | 0 | 0.226607 | -0.296428 | 0.296428 | 0.226607 | 1.363636 | 1.818182 | 2.181818 | 16.170491 | 9.780792 | 2.330981 | -2.299788 | 2.314875 | -2.426199 | 5.978022 | -0.137049 | 1.844581 | 2.699566 | 182.268739 | 8.483128 | 6.937817 | 6.937817 | 5.055461 | 3.883122 | 3.883122 | 3.48912 | 3.48912 | 2.30706 | 2.30706 | 1.331629 | 1.331629 | -0.86 | 226.883423 | 8.238619 | 2.642064 | 1.788692 | 66.160921 | 0 | 0 | 0 | 11.814359 | 0 | 0 | 14.905863 | 0 | 0 | 0 | 13.847474 | 11.835812 | 12.841643 | 0 | 9.589074 | 11.814359 | 0 | 5.316789 | 5.41499 | 33.109939 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 11.814359 | 9.589074 | 5.41499 | 33.109939 | 0 | 0 | 0 | 0 | 46.17 | 0 | 9.589074 | 0 | 17.22935 | 12.841643 | 6.420822 | 0 | 0 | 13.847474 | 5.316789 | 0 | 0 | 0 | 21.832083 | 2.290903 | -0.097801 | -0.267407 | 0 | 1.843889 | 3.981667 | 0 | 0.75 | 11 | 1 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 3 | 1 | 0 | 1 | 1 | 1 | 0.8393 | 40.7817 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC1(CC(=O)NC(=O)C1)C |
2,309 | 13.281909 | 13.281909 | 0.247563 | -1.088127 | 0.600953 | 424.497 | 396.273 | 424.199822 | 164 | 0 | 0.323145 | -0.479914 | 0.479914 | 0.323145 | 1.16129 | 1.870968 | 2.580645 | 16.533938 | 10.019005 | 2.339834 | -2.270838 | 2.269275 | -2.526735 | 6.015779 | -0.14605 | 2.889648 | 1.794532 | 915.195492 | 22.216968 | 17.620914 | 17.620914 | 14.990402 | 10.569218 | 10.569218 | 7.533669 | 7.533669 | 5.380258 | 5.380258 | 3.87928 | 3.87928 | -3.19 | 9,162,357.452563 | 22.494206 | 10.723576 | 5.917224 | 181.564013 | 9.84339 | 12.586597 | 0 | 5.90718 | 0 | 11.938611 | 24.60031 | 0 | 0 | 0 | 48.530937 | 49.800294 | 5.687386 | 12.648723 | 24.227002 | 23.533177 | 0 | 5.316789 | 0 | 44.690705 | 18.051548 | 65.724207 | 0 | 0 | 10.216698 | 5.687386 | 0 | 0 | 48.187638 | 31.962118 | 0 | 30.892283 | 54.597304 | 0 | 0 | 0 | 95.94 | 30.567049 | 19.490139 | 0 | 12.514062 | 31.370673 | 11.126903 | 4.89991 | 19.056471 | 42.464569 | 5.316789 | 4.736863 | 5.233256 | 0 | 38.608265 | 12.529088 | 2.611334 | -1.838926 | 15.772865 | 2.187441 | 1.563344 | 0 | 0.375 | 31 | 2 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 2 | 7 | 9 | 0 | 0 | 0 | 3 | 2.5731 | 116.8595 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O |
2,310 | 6.478251 | 6.478251 | 0.087466 | 0.087466 | 0.548229 | 289.463 | 258.215 | 289.240565 | 118 | 0 | 0.072226 | -0.374606 | 0.374606 | 0.072226 | 1 | 1.666667 | 2.285714 | 16.499588 | 9.868028 | 2.314027 | -2.334504 | 2.334309 | -2.353261 | 5.169907 | -0.058026 | 2.706636 | 1.957189 | 379.812644 | 14.968409 | 13.813281 | 13.813281 | 10.201907 | 8.528351 | 8.528351 | 6.764893 | 6.764893 | 4.541815 | 4.541815 | 3.382359 | 3.382359 | -0.86 | 65,792.911661 | 16.509479 | 8.550604 | 5.798643 | 130.043198 | 9.636773 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 56.015122 | 45.466017 | 13.027704 | 5.601051 | 4.736863 | 0 | 0 | 4.89991 | 0 | 56.967624 | 27.246982 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 37.747943 | 11.157685 | 0 | 50.509203 | 30.331835 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 5.601051 | 0 | 25.993282 | 44.088381 | 0 | 0 | 49.327089 | 4.736863 | 6.478251 | 0 | 2.23643 | 0 | 1.510623 | 0 | 10.879371 | 10.044925 | 2.00638 | 4.260687 | 0.684211 | 21 | 0 | 2 | 1 | 0 | 1 | 1 | 0 | 1 | 2 | 0 | 2 | 7 | 1 | 0 | 1 | 2 | 4.2904 | 89.702 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2 |
2,311 | 10.64695 | 10.64695 | 0.350862 | -1.016953 | 0.780756 | 282.299 | 268.187 | 282.100442 | 106 | 0 | 0.341292 | -0.478722 | 0.478722 | 0.341292 | 1.095238 | 1.809524 | 2.571429 | 16.509954 | 10.190818 | 2.120965 | -2.025593 | 2.248592 | -2.09939 | 5.845302 | -0.13887 | 2.845867 | 1.964853 | 765.547954 | 14.65649 | 11.268503 | 11.268503 | 10.237183 | 6.579112 | 6.579112 | 4.647963 | 4.647963 | 3.131602 | 3.131602 | 2.210536 | 2.210536 | -2.82 | 99,776.103456 | 13.176433 | 5.663674 | 2.863835 | 120.941523 | 9.84339 | 0 | 6.606882 | 5.879988 | 0 | 5.969305 | 4.681803 | 4.794537 | 0 | 5.098682 | 42.464569 | 17.696186 | 0 | 17.447681 | 14.637928 | 16.87223 | 0 | 9.780485 | 0 | 6.544756 | 6.606882 | 60.160755 | 0 | 5.879988 | 4.736863 | 0 | 5.879988 | 0 | 27.463199 | 11.339294 | 0 | 5.563451 | 54.597304 | 0 | 10.902925 | 0 | 64.35 | 12.576187 | 4.794537 | 0 | 0 | 12.424745 | 16.466376 | 0 | 0 | 59.279107 | 5.098682 | 9.84339 | 7.08887 | 0 | 10.64695 | 13.931493 | 2.039148 | -0.666091 | 17.580534 | 0 | 0.21243 | 0 | 0.125 | 21 | 1 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 5 | 5 | 0 | 0 | 0 | 3 | 2.548 | 78.4078 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O |
2,312 | 11.112714 | 11.112714 | 0.349468 | -0.731659 | 0.789695 | 223.228 | 210.124 | 223.084458 | 86 | 0 | 0.411974 | -0.448896 | 0.448896 | 0.411974 | 1.375 | 2.125 | 2.8125 | 16.738133 | 10.278048 | 2.339286 | -2.16062 | 2.450706 | -2.295993 | 5.715504 | -0.043828 | 2.528844 | 2.298083 | 427.992781 | 11.759149 | 9.365044 | 9.365044 | 7.515969 | 4.922886 | 4.922886 | 3.826883 | 3.826883 | 2.053162 | 2.053162 | 1.439362 | 1.439362 | -1.91 | 4,481.112002 | 10.602586 | 3.58876 | 1.884456 | 93.302303 | 19.527377 | 0 | 11.499024 | 11.536623 | 0 | 6.09324 | 0 | 4.794537 | 0 | 0 | 6.066367 | 12.132734 | 20.895146 | 0 | 19.005126 | 6.09324 | 0 | 5.316789 | 0 | 19.634586 | 7.047672 | 18.199101 | 0 | 17.248535 | 19.527377 | 4.794537 | 17.248535 | 0 | 18.928023 | 0 | 0 | 13.847474 | 18.199101 | 0 | 0 | 0 | 56.79 | 11.880351 | 4.794537 | 0 | 0 | 17.248535 | 0 | 7.047672 | 32.046576 | 0 | 5.316789 | 14.210589 | 16.104465 | 0 | 11.112714 | 2.367829 | 0 | 0.647904 | 5.15426 | -0.540087 | 3.57673 | 1.492851 | 0.363636 | 16 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 1 | 5 | 1 | 0 | 0 | 0 | 2 | 1.9121 | 56.8607 | 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 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C |
2,313 | 13.272466 | 13.272466 | 0.164484 | -5.039635 | 0.696165 | 421.422 | 407.31 | 421.037783 | 146 | 0 | 0.417299 | -0.367529 | 0.417299 | 0.367529 | 1.111111 | 1.740741 | 2.296296 | 32.2347 | 10.104121 | 2.400865 | -2.29034 | 2.392106 | -2.458434 | 7.899853 | -0.13944 | 2.520804 | 2.108091 | 1,085.280492 | 20.035169 | 13.486642 | 15.119636 | 12.376977 | 7.486224 | 10.515707 | 5.895229 | 9.107477 | 3.893015 | 6.355444 | 2.763647 | 4.925703 | -2.15 | 566,354.036431 | 19.607155 | 6.47622 | 4.07663 | 153.035266 | 5.316789 | 4.895483 | 0 | 20.046582 | 0 | 6.176299 | 0 | 21.974568 | 17.89334 | 0 | 30.331835 | 17.696186 | 6.420822 | 22.312097 | 30.006839 | 25.733969 | 0 | 4.722095 | 5.138974 | 28.553863 | 5.316789 | 53.591472 | 0 | 0 | 15.177857 | 18.858631 | 0 | 0 | 23.00137 | 32.643702 | 0 | 11.126903 | 52.255536 | 0 | 0 | 0 | 118.36 | 47.743075 | 30.006839 | 0 | 12.108208 | 12.132734 | 5.563451 | 0 | 30.331835 | 0 | 10.038883 | 5.138974 | 90.077155 | 0 | -1.924749 | 7.508344 | -1.139289 | 0 | 9.573067 | -5.785968 | 0 | -9.05856 | 0.2 | 27 | 4 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 3 | 12 | 3 | 0 | 0 | 0 | 3 | 1.6254 | 90.6954 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2 |
2,314 | 12.652558 | 12.652558 | 0.090084 | -0.524818 | 0.314142 | 409.486 | 382.27 | 409.200156 | 158 | 0 | 0.341781 | -0.457123 | 0.457123 | 0.341781 | 0.933333 | 1.6 | 2.3 | 16.548558 | 9.8188 | 2.283476 | -2.258524 | 2.306898 | -2.281771 | 5.93208 | -0.139822 | 2.771543 | 1.558433 | 886.331046 | 21.346724 | 16.828401 | 16.828401 | 14.524877 | 10.097985 | 10.097985 | 7.462191 | 7.462191 | 5.242425 | 5.242425 | 3.532085 | 3.532085 | -3.35 | 6,087,816.454883 | 21.361055 | 10.433313 | 6.072303 | 175.622268 | 20.941061 | 17.919845 | 5.959555 | 0 | 0 | 11.938611 | 9.786942 | 4.794537 | 0 | 0 | 42.464569 | 49.297378 | 6.544756 | 5.917906 | 19.0628 | 17.898165 | 0 | 0 | 28.295552 | 32.290168 | 6.544756 | 65.724207 | 0 | 5.749512 | 16.204198 | 0 | 5.749512 | 0 | 24.442922 | 16.138282 | 11.835812 | 41.604727 | 59.589708 | 0 | 0 | 0 | 117 | 5.969305 | 9.589074 | 0 | 35.766611 | 25.304306 | 18.405095 | 0 | 24.265468 | 30.331835 | 4.992405 | 20.941061 | 10.963333 | 0 | 29.233572 | 0 | 11.885995 | -0.358773 | 16.06277 | 3.141721 | 0.738049 | 0 | 0.347826 | 30 | 4 | 7 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 2 | 7 | 7 | 1 | 0 | 1 | 3 | 3.0288 | 113.7633 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3 |
2,315 | 5.40491 | 5.40491 | 0.877686 | 0.877686 | 0.0718 | 590.944 | 536.512 | 590.368819 | 226 | 0 | 0.122845 | -0.496426 | 0.496426 | 0.122845 | 0.475 | 0.85 | 1.25 | 33.114603 | 10.148928 | 2.014098 | -2.092592 | 2.193646 | -2.191447 | 8.762815 | 0.407113 | 2.9926 | 1.221411 | 789.670077 | 28.351032 | 24.979717 | 26.612711 | 19.846867 | 15.158996 | 17.64703 | 9.949625 | 12.651739 | 6.737839 | 9.146087 | 4.446762 | 6.344912 | -1.42 | 834,855,235.140154 | 34.779569 | 25.302536 | 17.405757 | 251.860061 | 30.74088 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 83.669285 | 63.995046 | 48.811636 | 14.219595 | 9.473726 | 21.587796 | 0 | 21.267154 | 0 | 64.456086 | 64.993841 | 59.65784 | 0 | 11.499024 | 30.74088 | 0 | 11.499024 | 21.587796 | 64.993841 | 13.089513 | 0 | 62.493476 | 48.530937 | 0 | 0 | 0 | 66.58 | 0 | 0 | 0 | 0 | 0 | 63.857075 | 73.999183 | 14.219595 | 45.853264 | 45.532623 | 9.473726 | 10.80982 | 0 | 0 | 14.245719 | 2.460847 | 4.305953 | 16.463007 | 10.2028 | 8.387652 | 7.457535 | 0.625 | 40 | 4 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 8 | 4 | 8 | 27 | 0 | 0 | 0 | 2 | 6.2646 | 176.9928 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 21 | 0 | COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC2=CC=CC=C2OC |
2,316 | 12.705307 | 12.705307 | 0.042675 | -4.335004 | 0.603307 | 351.368 | 331.208 | 351.144614 | 134 | 0 | 0.415919 | -0.460742 | 0.460742 | 0.415919 | 1.12 | 1.84 | 2.52 | 19.41318 | 10.040503 | 2.298489 | -2.150068 | 2.292136 | -2.313721 | 5.88743 | -0.137189 | 2.585892 | 1.740273 | 686.568602 | 18.286246 | 13.845213 | 13.845213 | 11.859192 | 7.977301 | 7.977301 | 5.759377 | 5.759377 | 3.633707 | 3.633707 | 2.406973 | 2.406973 | -2.34 | 317,630.329411 | 18.990978 | 8.667358 | 6.229319 | 144.364628 | 10.053652 | 6.606882 | 0 | 0 | 0 | 12.145604 | 0 | 4.794537 | 13.171245 | 0 | 36.398202 | 37.107112 | 12.586597 | 11.126903 | 22.702645 | 5.969305 | 0 | 5.316789 | 0 | 25.562698 | 13.151638 | 71.287658 | 0 | 0 | 5.316789 | 13.171245 | 0 | 0 | 25.162784 | 17.333983 | 0 | 28.408629 | 54.597304 | 0 | 0 | 0 | 38.33 | 17.709055 | 17.965782 | 0 | 12.648723 | 24.092481 | 12.132734 | 6.066367 | 30.331835 | 12.990104 | 5.316789 | 4.736863 | 43.25822 | 0 | 11.755307 | 3.137654 | 0.448713 | -0.395434 | 13.92698 | -3.880091 | 2.49865 | 0 | 0.315789 | 25 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 1 | 6 | 7 | 0 | 0 | 0 | 2 | 4.083 | 89.3372 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2 |
2,317 | 12.833244 | 12.833244 | 0.201433 | -4.908221 | 0.551413 | 335.282 | 319.154 | 335.109291 | 128 | 0 | 0.416414 | -0.360621 | 0.416414 | 0.360621 | 1.086957 | 1.565217 | 1.869565 | 19.413182 | 10.090868 | 2.383854 | -2.225409 | 2.426153 | -2.257708 | 5.759891 | -0.392596 | 2.45643 | 3.638722 | 569.61292 | 17.784093 | 12.591655 | 12.591655 | 10.628446 | 6.919433 | 6.919433 | 4.808306 | 4.808306 | 3.269934 | 3.269934 | 2.147199 | 2.147199 | -2.39 | 63,879.468015 | 18.65852 | 7.248426 | 4.29922 | 129.548389 | 4.89991 | 0 | 5.687386 | 0 | 11.374773 | 6.176299 | 20.228637 | 0 | 13.171245 | 0 | 13.344559 | 13.344559 | 25.222247 | 15.410074 | 23.017867 | 17.062159 | 0 | 0 | 0 | 32.865416 | 17.989423 | 37.924822 | 0 | 0 | 4.89991 | 30.233404 | 0 | 0 | 22.936135 | 6.176299 | 20.228637 | 32.252569 | 12.132734 | 0 | 0 | 0 | 89.52 | 32.961145 | 33.399882 | 0 | 18.776899 | 18.553556 | 6.420822 | 4.89991 | 6.923737 | 6.923737 | 0 | 0 | 38.499732 | 0 | 21.635488 | 22.317751 | -3.621203 | 0 | 0.688371 | -3.573002 | 3.96953 | 0 | 0.538462 | 23 | 0 | 7 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 0 | 10 | 7 | 0 | 0 | 0 | 1 | 4.1482 | 77.5478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] |
2,318 | 12.66801 | 12.66801 | 0.004369 | -4.674083 | 0.351243 | 466.456 | 443.272 | 466.107592 | 166 | 0 | 0.469087 | -0.383303 | 0.469087 | 0.383303 | 1.322581 | 2 | 2.580645 | 32.16664 | 10.221531 | 2.195997 | -2.219533 | 2.372517 | -2.21879 | 8.169671 | -0.116482 | 2.71474 | 2.301913 | 1,011.712521 | 23.018297 | 16.964646 | 18.675569 | 14.602374 | 9.074092 | 11.420885 | 6.398937 | 8.706004 | 4.13474 | 5.820696 | 2.520989 | 3.778192 | -2.56 | 4,414,775.361502 | 24.707124 | 11.170369 | 7.890944 | 183.320171 | 20.4204 | 11.642267 | 0 | 11.525372 | 0 | 7.822697 | 14.112822 | 14.533005 | 0 | 0 | 30.331835 | 25.609359 | 34.346744 | 13.151638 | 28.464693 | 36.927817 | 0 | 14.867867 | 0 | 26.813052 | 12.340549 | 64.082162 | 0 | 0 | 5.733667 | 5.817863 | 0 | 19.584582 | 42.786944 | 20.428089 | 6.923737 | 35.090403 | 47.130855 | 0 | 0 | 0 | 155.94 | 7.822697 | 14.154123 | 0 | 30.5056 | 33.963579 | 11.761885 | 11.096753 | 44.17931 | 0 | 14.491704 | 15.520491 | 15.532757 | 0.862099 | 52.216151 | -0.282258 | 7.287859 | 0.719447 | 8.517537 | 2.093954 | 3.032091 | -4.674083 | 0.263158 | 31 | 4 | 10 | 0 | 0 | 0 | 1 | 1 | 2 | 8 | 3 | 12 | 10 | 0 | 0 | 0 | 2 | 2.63012 | 116.465 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C |
2,319 | 12.937523 | 12.937523 | 0.121657 | -1.731783 | 0.089018 | 598.822 | 540.358 | 598.419317 | 244 | 0 | 0.30562 | -0.460471 | 0.460471 | 0.30562 | 0.928571 | 1.5 | 2.047619 | 16.544304 | 9.999486 | 2.380894 | -2.283582 | 2.178771 | -2.551148 | 5.894453 | -0.151362 | 3.07349 | 2.469158 | 805.385147 | 31.492989 | 26.63285 | 26.63285 | 20.009345 | 16.013925 | 16.013925 | 12.011684 | 12.011684 | 7.743731 | 7.743731 | 5.123667 | 5.123667 | -2.01 | 669,988,968.773691 | 38.015006 | 21.643216 | 14.937612 | 252.761076 | 35.010006 | 30.457706 | 6.103966 | 5.90718 | 5.90718 | 5.969305 | 14.383612 | 0 | 0 | 0 | 97.131468 | 25.180371 | 20.578291 | 6.544756 | 39.17692 | 17.783665 | 0 | 10.216698 | 5.917906 | 147.224387 | 20.702226 | 12.15204 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 95.267055 | 23.857337 | 5.917906 | 110.662714 | 12.15204 | 0 | 0 | 0 | 145.63 | 42.468852 | 29.703194 | 0 | 30.759969 | 12.841643 | 19.262465 | 69.4523 | 13.123692 | 13.847474 | 12.240526 | 9.473726 | 10.781893 | 0 | 39.729117 | 33.614372 | 0 | -1.294341 | -0.911482 | 10.398449 | 6.233653 | 2.781673 | 0.84375 | 42 | 4 | 10 | 0 | 1 | 1 | 0 | 0 | 0 | 8 | 4 | 10 | 21 | 0 | 1 | 1 | 1 | 3.6462 | 162.5551 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | CCCCCCCCCCCCCC(=O)OC1CCC(C(=O)N(C1)C)NC(=O)C(C(C(C(C=CC(C)C)O)O)O)OC |
2,320 | 12.367058 | 12.367058 | 0.105781 | -1.702554 | 0.27057 | 374.434 | 344.194 | 374.205301 | 150 | 0 | 0.252086 | -0.391293 | 0.391293 | 0.252086 | 1.230769 | 1.884615 | 2.461538 | 16.499089 | 9.999796 | 2.367439 | -2.277245 | 2.120827 | -2.549987 | 5.893831 | -0.15037 | 2.745668 | 2.726376 | 497.503062 | 19.853007 | 15.331072 | 15.331072 | 12.16681 | 8.684019 | 8.684019 | 6.794497 | 6.794497 | 4.149005 | 4.149005 | 2.557952 | 2.557952 | -1.52 | 327,969.998336 | 22.52085 | 10.585706 | 6.654426 | 152.596139 | 35.79655 | 24.35374 | 6.103966 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 0 | 25.999515 | 18.759549 | 13.654554 | 6.103966 | 34.752047 | 11.814359 | 0 | 10.633577 | 5.917906 | 63.25079 | 13.654554 | 12.15204 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 82.456696 | 14.325937 | 5.917906 | 26.689118 | 12.15204 | 0 | 0 | 0 | 148.35 | 48.376032 | 30.015184 | 0 | 18.883484 | 6.420822 | 0 | 13.185818 | 6.07602 | 13.847474 | 10.633577 | 4.736863 | 4.961604 | 0 | 24.295473 | 44.699128 | 0 | -1.101912 | -0.882034 | -3.347648 | 3.868006 | 1.17405 | 0.764706 | 26 | 6 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 6 | 9 | 8 | 0 | 1 | 1 | 1 | -1.948 | 92.9766 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C=CC(C(C(C(C(=O)NC1CCC(CNC1=O)O)OC)O)O)O |
2,321 | 12.482988 | 12.482988 | 0.138058 | -1.702766 | 0.315393 | 388.461 | 356.205 | 388.220951 | 156 | 0 | 0.252086 | -0.391283 | 0.391283 | 0.252086 | 1.222222 | 1.851852 | 2.407407 | 16.4991 | 9.999614 | 2.3746 | -2.283591 | 2.141123 | -2.551075 | 5.89363 | -0.151196 | 2.72091 | 2.783453 | 525.839528 | 20.72325 | 16.278286 | 16.278286 | 12.577494 | 9.067513 | 9.067513 | 7.268106 | 7.268106 | 4.479527 | 4.479527 | 2.86627 | 2.86627 | -1.52 | 473,884.639475 | 23.519246 | 10.721125 | 6.855435 | 159.171053 | 35.379671 | 24.35374 | 6.103966 | 5.90718 | 5.90718 | 0 | 9.589074 | 0 | 0 | 0 | 25.999515 | 18.759549 | 20.702226 | 6.103966 | 34.752047 | 11.814359 | 0 | 10.216698 | 5.917906 | 63.25079 | 20.702226 | 12.15204 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 94.404277 | 14.325937 | 5.917906 | 26.689118 | 12.15204 | 0 | 0 | 0 | 139.56 | 42.468852 | 30.015184 | 0 | 24.790664 | 6.420822 | 0 | 25.133399 | 6.07602 | 13.847474 | 5.316789 | 4.736863 | 4.995246 | 0 | 26.108985 | 42.58437 | 0 | -1.003681 | -0.868145 | -3.302968 | 3.943368 | 2.709492 | 0.777778 | 27 | 5 | 9 | 0 | 1 | 1 | 0 | 0 | 0 | 7 | 5 | 9 | 8 | 0 | 1 | 1 | 1 | -1.6058 | 97.6039 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C=CC(C(C(C(C(=O)NC1CCC(CN(C1=O)C)O)OC)O)O)O |
2,322 | 13.66022 | 13.66022 | 0.132309 | -0.870266 | 0.338481 | 505.571 | 474.323 | 505.221286 | 194 | 0 | 0.336574 | -0.46558 | 0.46558 | 0.336574 | 1.054054 | 1.756757 | 2.432432 | 16.62853 | 9.799637 | 2.389627 | -2.3422 | 2.400439 | -2.409627 | 5.995305 | -0.384484 | 2.88274 | 1.612694 | 1,253.573617 | 26.526369 | 21.230304 | 21.230304 | 17.778096 | 12.266012 | 12.266012 | 9.3693 | 9.3693 | 6.784933 | 6.784933 | 5.105766 | 5.105766 | -3.98 | 172,589,429.18366 | 26.093498 | 11.385818 | 5.885705 | 215.449509 | 14.790515 | 6.103966 | 0 | 0 | 5.687386 | 11.938611 | 15.014228 | 9.589074 | 0 | 0 | 42.464569 | 44.360777 | 36.616326 | 29.097224 | 23.986111 | 17.625997 | 0 | 10.216698 | 0 | 45.255746 | 20.19931 | 98.378813 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 48.065108 | 25.607557 | 10.114318 | 43.733927 | 77.137591 | 0 | 0 | 0 | 111.01 | 22.779828 | 19.703393 | 0 | 22.937562 | 23.502287 | 25.931156 | 24.805983 | 25.980209 | 18.199101 | 22.349432 | 9.473726 | 11.029925 | 0 | 39.703265 | 14.561899 | 3.010258 | -2.043434 | 16.104106 | 1.308603 | 5.728513 | 1.263531 | 0.357143 | 37 | 1 | 9 | 0 | 2 | 2 | 2 | 0 | 2 | 8 | 1 | 9 | 7 | 0 | 1 | 1 | 4 | 4.2104 | 137.2221 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC |
2,323 | 6.00564 | 6.00564 | 0.167313 | 0.167313 | 0.728763 | 361.463 | 338.279 | 361.134779 | 134 | 0 | 0.203076 | -0.492715 | 0.492715 | 0.203076 | 1.08 | 1.84 | 2.6 | 32.166537 | 10.267372 | 2.189828 | -2.253595 | 2.364871 | -2.362932 | 7.990854 | 0.205483 | 2.670628 | 1.42853 | 672.624352 | 17.484917 | 14.488471 | 15.304967 | 12.313193 | 8.24514 | 9.230739 | 5.541842 | 6.603677 | 3.84738 | 5.034103 | 2.611423 | 3.595972 | -2.05 | 678,900.364903 | 17.762768 | 8.873434 | 4.52275 | 152.164414 | 24.26424 | 18.46036 | 11.499024 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 18.199101 | 24.265468 | 23.73785 | 14.219595 | 18.947452 | 11.761885 | 0 | 5.316789 | 0 | 10.99945 | 39.668843 | 42.464569 | 0 | 22.998047 | 24.26424 | 0 | 22.998047 | 11.761885 | 45.77281 | 0 | 0 | 0 | 47.360053 | 0 | 0 | 0 | 48.95 | 0 | 0 | 0 | 6.103966 | 30.400174 | 18.047122 | 4.895483 | 14.219595 | 48.160087 | 11.383156 | 18.947452 | 22.493131 | 1.838025 | 1.213288 | 3.386157 | 0 | 3.893308 | 13.744968 | 0.167313 | 2.022136 | 3.241674 | 0.368421 | 25 | 1 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 1 | 6 | 8 | 0 | 0 | 0 | 3 | 3.2255 | 99.4927 | 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 | 2 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2 |
2,324 | 6.182701 | 6.182701 | 0.486186 | 0.486186 | 0.77705 | 309.453 | 282.237 | 309.209264 | 122 | 0 | 0.122402 | -0.491675 | 0.491675 | 0.122402 | 0.913043 | 1.608696 | 2.391304 | 16.478929 | 10.04179 | 2.170496 | -2.318376 | 2.220827 | -2.402762 | 5.370517 | 0.124468 | 2.622046 | 1.610252 | 589.800382 | 15.907567 | 14.078712 | 14.078712 | 11.3265 | 8.814193 | 8.814193 | 6.526752 | 6.526752 | 4.704049 | 4.704049 | 3.281389 | 3.281389 | -1.8 | 276,762.168698 | 16.07173 | 8.164695 | 4.585296 | 139.640524 | 4.736863 | 12.356394 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 54.951758 | 50.048163 | 12.462662 | 0 | 4.736863 | 0 | 0 | 4.89991 | 0 | 38.648865 | 19.696395 | 65.724207 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 30.638145 | 6.420822 | 0 | 37.313105 | 54.597304 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 0 | 6.041841 | 18.777215 | 43.478881 | 0 | 0 | 66.420951 | 4.736863 | 6.182701 | 0 | 2.558838 | 0 | 2.594605 | 1.027975 | 19.518548 | 4.961273 | 5.489395 | 0 | 0.428571 | 23 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 2 | 6 | 0 | 1 | 1 | 3 | 4.5306 | 96.071 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3 |
2,325 | 11.159768 | 11.159768 | 0.003534 | -1.042299 | 0.244008 | 257.246 | 242.126 | 257.101171 | 100 | 0 | 0.252868 | -0.504161 | 0.504161 | 0.252868 | 1.277778 | 1.944444 | 2.555556 | 16.328392 | 10.150863 | 2.127914 | -2.117521 | 2.361953 | -2.479278 | 5.805744 | -0.123718 | 2.371363 | 2.548569 | 437.766483 | 13.706742 | 9.420717 | 9.420717 | 8.468433 | 5.089219 | 5.089219 | 3.572897 | 3.572897 | 2.237368 | 2.237368 | 1.15558 | 1.15558 | -2.03 | 8,539.278535 | 14.032617 | 6.052775 | 3.230833 | 102.63938 | 26.159777 | 6.041841 | 11.499024 | 5.749512 | 5.90718 | 0 | 10.220329 | 5.425791 | 0 | 0 | 6.066367 | 6.066367 | 12.108208 | 6.606882 | 25.220647 | 5.90718 | 0 | 10.851583 | 5.733667 | 12.586597 | 6.606882 | 17.696186 | 0 | 17.248535 | 16.58525 | 0 | 17.248535 | 0 | 38.982012 | 11.339294 | 0 | 5.563451 | 12.132734 | 0 | 0 | 0 | 148.07 | 35.804438 | 15.007592 | 0 | 12.108208 | 0 | 0 | 12.132734 | 0 | 0 | 10.851583 | 15.946722 | 0 | 0 | 11.159768 | 36.441903 | 10.1869 | -2.168083 | 1.529985 | 0 | -0.483807 | 0 | 0.3 | 18 | 8 | 8 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 7 | 8 | 5 | 0 | 0 | 0 | 1 | -1.7562 | 61.48 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O |
2,326 | 11.980579 | 11.980579 | 0.337407 | -3.751597 | 0.801889 | 240.284 | 228.188 | 240.056863 | 86 | 0 | 0.326196 | -0.267833 | 0.326196 | 0.267833 | 1.25 | 1.875 | 2.5 | 32.238777 | 10.139208 | 2.363223 | -2.30929 | 2.266358 | -2.477536 | 7.906996 | 0.083395 | 2.149262 | 2.606556 | 536.750053 | 11.922285 | 8.966958 | 9.783455 | 7.432358 | 4.888012 | 6.328076 | 3.847409 | 5.395058 | 2.32454 | 3.907767 | 1.686658 | 3.112648 | -1.56 | 3,385.087507 | 10.941356 | 3.482071 | 1.547073 | 94.252712 | 0 | 0 | 0 | 0 | 5.90718 | 10.209329 | 9.516632 | 4.305216 | 8.417797 | 0 | 12.132734 | 25.980209 | 6.041841 | 11.250838 | 13.212334 | 21.803895 | 0 | 4.305216 | 0 | 19.889315 | 4.722095 | 29.82892 | 0 | 0 | 4.722095 | 5.687386 | 0 | 0 | 24.672034 | 10.209329 | 0 | 24.205463 | 24.265468 | 0 | 0 | 0 | 66.48 | 22.15835 | 13.212334 | 0 | 0 | 11.250838 | 4.305216 | 0 | 38.112943 | 0 | 4.722095 | 0 | 26.8126 | 0 | 11.980579 | 0 | 0.717986 | -0.482083 | 6.156914 | 0 | 3.315602 | -3.751597 | 0.3 | 16 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 1 | 6 | 1 | 0 | 0 | 0 | 2 | 1.2075 | 60.29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O |
2,327 | 12.87801 | 12.87801 | 0.102799 | -1.061845 | 0.483023 | 404.422 | 384.262 | 404.137222 | 152 | 0 | 0.335181 | -0.507967 | 0.507967 | 0.335181 | 0.8 | 1.433333 | 2.033333 | 16.365667 | 10.038572 | 2.22087 | -2.18825 | 2.141874 | -2.448395 | 6.010991 | -0.117515 | 2.753402 | 1.775757 | 1,031.453321 | 21.509861 | 15.909183 | 15.909183 | 14.418724 | 9.202156 | 9.202156 | 6.634398 | 6.634398 | 4.433348 | 4.433348 | 2.833627 | 2.833627 | -4.13 | 5,403,716.20072 | 20.600325 | 9.378892 | 5.448261 | 172.54306 | 20.846632 | 11.791353 | 0 | 5.90718 | 5.90718 | 5.969305 | 9.589074 | 4.794537 | 0 | 0 | 30.331835 | 54.094388 | 17.671659 | 5.563451 | 24.596666 | 23.471051 | 0 | 5.316789 | 0 | 12.462662 | 5.316789 | 95.553126 | 0 | 5.749512 | 10.633577 | 5.687386 | 5.749512 | 0 | 34.03856 | 11.215359 | 0 | 26.279429 | 78.862772 | 0 | 0 | 0 | 115.73 | 23.825506 | 19.490139 | 0 | 17.733785 | 11.250838 | 5.563451 | 36.398202 | 42.464569 | 0 | 10.633577 | 5.106527 | 0 | 0 | 36.430744 | 23.882805 | 1.689855 | -1.800014 | 19.75703 | 0.206246 | 0 | 0 | 0.086957 | 30 | 4 | 7 | 0 | 0 | 0 | 3 | 0 | 3 | 4 | 4 | 7 | 7 | 0 | 0 | 0 | 3 | 3.0702 | 111.538 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O |
2,328 | 2.364387 | 2.364387 | 1.112542 | 1.112542 | 0.268521 | 318.569 | 278.249 | 318.315527 | 132 | 0 | 0.103947 | -0.32473 | 0.32473 | 0.103947 | 0.652174 | 1.130435 | 1.652174 | 15.298187 | 10.055431 | 2.14281 | -2.295949 | 2.137421 | -2.389963 | 5.128221 | -0.903413 | 2.528643 | 1.953129 | 368.818947 | 16.805272 | 16.026353 | 16.026353 | 11.138958 | 9.998226 | 9.998226 | 7.838585 | 7.838585 | 4.820425 | 4.820425 | 3.360773 | 3.360773 | -0.82 | 115,639.882595 | 20.225086 | 12.584298 | 11.367995 | 145.240282 | 4.483031 | 6.544756 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 95.042967 | 12.841643 | 5.563451 | 20.6401 | 4.483031 | 0 | 0 | 0 | 0 | 84.097531 | 20.6401 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 25.123131 | 6.544756 | 0 | 83.116227 | 30.331835 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.027787 | 82.737246 | 0 | 0 | 51.350917 | 0 | 1.112542 | 0 | 0 | 0 | 1.458864 | 0 | 10.906257 | 15.719787 | 4.740443 | 4.728774 | 0.727273 | 23 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 14 | 0 | 0 | 0 | 1 | 6.574 | 103.5824 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 9 | 0 | CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 |
2,329 | 10.423148 | 10.423148 | 0.379074 | -0.379074 | 0.585937 | 121.139 | 114.083 | 121.052764 | 46 | 0 | 0.248195 | -0.3656 | 0.3656 | 0.248195 | 1.222222 | 1.777778 | 2.111111 | 16.146256 | 10.203416 | 1.932353 | -1.889749 | 1.942031 | -2.094426 | 5.920744 | 0.100007 | 1.900373 | 2.981455 | 205.415953 | 6.690234 | 4.87235 | 4.87235 | 4.30453 | 2.653483 | 2.653483 | 1.730276 | 1.730276 | 1.058307 | 1.058307 | 0.602419 | 0.602419 | -1.31 | 129.225339 | 5.820039 | 2.306764 | 1.287705 | 53.297758 | 5.733667 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 12.132734 | 5.563451 | 0 | 4.794537 | 5.90718 | 0 | 0 | 5.733667 | 0 | 0 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.90718 | 0 | 0 | 10.357989 | 30.331835 | 0 | 0 | 0 | 43.09 | 0 | 4.794537 | 0 | 5.90718 | 5.563451 | 0 | 0 | 24.265468 | 6.066367 | 0 | 5.733667 | 0 | 0 | 10.423148 | 0 | 5.528056 | -0.379074 | 8.761204 | 0 | 0 | 0 | 0 | 9 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0.7855 | 34.9599 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C(=O)N |
2,330 | 7.013148 | 7.013148 | 0.120926 | 0.120926 | 0.420789 | 120.155 | 112.091 | 120.068748 | 46 | 0 | 0.122273 | -0.383682 | 0.383682 | 0.122273 | 1.222222 | 1.777778 | 2.111111 | 14.689705 | 10.19668 | 1.88747 | -1.92508 | 1.941542 | -2.095572 | 5.942435 | 1.424796 | 1.900373 | 2.981455 | 203.415953 | 6.690234 | 4.964102 | 4.964102 | 4.30453 | 2.699359 | 2.699359 | 1.779701 | 1.779701 | 1.084793 | 1.084793 | 0.617711 | 0.617711 | -1.31 | 129.225339 | 5.820039 | 2.306764 | 1.287705 | 53.821587 | 5.733667 | 5.83562 | 0 | 0 | 0 | 0 | 5.409284 | 0 | 0 | 0 | 30.331835 | 0 | 5.563451 | 0 | 0 | 5.83562 | 5.409284 | 0 | 5.733667 | 0 | 0 | 35.895287 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 5.83562 | 0 | 5.409284 | 5.563451 | 30.331835 | 0 | 0 | 0 | 49.87 | 0 | 0 | 0 | 5.83562 | 0 | 5.563451 | 0 | 0 | 30.331835 | 0 | 11.142951 | 0 | 0 | 0 | 7.013148 | 5.9725 | 0.120926 | 9.226759 | 0 | 0 | 0 | 0 | 9 | 3 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 2 | 2 | 1 | 0 | 0 | 0 | 1 | 0.97067 | 37.4581 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C(=N)N |
2,331 | 12.93356 | 12.93356 | 0.073441 | -0.122037 | 0.568938 | 424.088 | 411.992 | 421.915318 | 112 | 0 | 0.196755 | -0.505581 | 0.505581 | 0.196755 | 1.181818 | 1.818182 | 2.454545 | 79.919764 | 9.991271 | 2.218036 | -2.056716 | 2.352917 | -2.034164 | 9.108923 | 0.10334 | 2.894291 | 2.207612 | 857.73659 | 15.853007 | 11.690848 | 14.862841 | 10.524076 | 6.756655 | 8.342651 | 4.867574 | 6.576248 | 3.495653 | 4.70463 | 2.434972 | 3.621429 | -1.59 | 129,479.005378 | 15.31124 | 5.893593 | 2.482627 | 143.750169 | 9.523678 | 17.092779 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 25.122838 | 50.058989 | 17.370497 | 14.508891 | 14.318216 | 48.612377 | 0 | 0 | 0 | 13.344559 | 0 | 62.230792 | 0 | 5.749512 | 0 | 0 | 5.749512 | 31.859888 | 10.889772 | 6.420822 | 0 | 28.605425 | 49.760792 | 0 | 10.969244 | 0 | 50.44 | 0 | 9.901065 | 0 | 11.532757 | 37.836431 | 5.386224 | 0 | 12.132734 | 31.189205 | 31.859888 | 4.417151 | 6.718686 | 6.516306 | 12.93356 | 10.601932 | 1.77778 | 0.624108 | 10.737029 | 0.635095 | 1.955504 | 0 | 0.117647 | 22 | 1 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 1 | 5 | 3 | 0 | 0 | 0 | 3 | 5.4568 | 92.5313 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br |
2,332 | 11.222322 | 11.222322 | 1.657593 | -2.257649 | 0.397425 | 342.168 | 336.12 | 341.985926 | 126 | 0 | 0.337014 | -0.477601 | 0.477601 | 0.337014 | 0.333333 | 0.416667 | 0.458333 | 16.390287 | 9.856455 | 2.399145 | -2.153318 | 2.296134 | -2.274047 | 6.223751 | 0.059189 | 2.421327 | 4.503215 | 632.87431 | 18.928203 | 11.132771 | 11.132771 | 10.928203 | 5.566386 | 5.566386 | 4.080915 | 4.080915 | 2.783193 | 2.783193 | 2.033193 | 2.033193 | -3.96 | 78,693.142131 | 18.0899 | 6.03608 | 2.70073 | 129.355591 | 30.639164 | 0 | 0 | 0 | 0 | 35.815832 | 0 | 28.767223 | 0 | 0 | 0 | 0 | 0 | 33.380709 | 59.406387 | 35.815832 | 0 | 0 | 0 | 0 | 0 | 33.380709 | 0 | 0 | 0 | 0 | 0 | 0 | 66.454996 | 0 | 0 | 62.147932 | 0 | 0 | 0 | 0 | 223.8 | 69.196541 | 28.767223 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.639164 | 0 | 0 | 67.333931 | 54.15752 | -9.945556 | -13.545896 | 0 | 0 | 0 | 0 | 0 | 24 | 6 | 12 | 0 | 0 | 0 | 1 | 0 | 1 | 6 | 6 | 12 | 6 | 0 | 0 | 0 | 1 | -0.1242 | 68.1978 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 6 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
2,333 | 5.872316 | 5.872316 | 0.157435 | 0.157435 | 0.329201 | 412.638 | 370.302 | 412.321006 | 166 | 0 | 0.118939 | -0.491196 | 0.491196 | 0.118939 | 0.766667 | 1.4 | 2 | 16.523102 | 9.72205 | 2.266422 | -2.326429 | 2.36149 | -2.411501 | 5.313847 | -0.903533 | 2.632686 | 1.681393 | 742.682575 | 22.252866 | 20.202503 | 20.202503 | 13.968875 | 11.139743 | 11.139743 | 10.909583 | 10.909583 | 5.398844 | 5.398844 | 4.219136 | 4.219136 | -1.84 | 2,182,770.620107 | 24.429644 | 10.456926 | 8.889885 | 184.159525 | 13.956757 | 25.445907 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 77.083255 | 34.946988 | 5.563451 | 27.309108 | 13.956757 | 0 | 0 | 0 | 5.41499 | 52.999254 | 40.460746 | 65.724207 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 44.943777 | 16.69661 | 5.41499 | 52.166411 | 54.597304 | 0 | 0 | 0 | 18.46 | 0 | 0 | 0 | 5.41499 | 18.628754 | 36.349759 | 11.126903 | 0 | 0 | 103.311334 | 9.473726 | 12.606841 | 0 | 0 | 0 | 3.189007 | 0.911201 | 19.194586 | 1.146005 | 15.461155 | 4.491204 | 0.555556 | 30 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 0 | 3 | 11 | 0 | 0 | 0 | 2 | 6.0724 | 126.9754 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 |
2,334 | 2.309074 | 2.309074 | 1.317945 | 1.317945 | 0.243454 | 252.316 | 240.22 | 252.0939 | 92 | 0 | -0.002035 | -0.061629 | 0.061629 | 0.002035 | 0.4 | 1.1 | 2 | 14.126846 | 9.910302 | 2.094115 | -2.122889 | 2.375277 | -1.846006 | 6.282882 | 1.782678 | 2.518598 | 2.23084 | 1,069.721887 | 13.104084 | 10.928203 | 10.928203 | 9.915816 | 6.970085 | 6.970085 | 5.453739 | 5.453739 | 4.370904 | 4.370904 | 3.489494 | 3.489494 | -2.6 | 105,539.337258 | 10.219023 | 3.486522 | 1.163009 | 116.137086 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66.730038 | 49.156161 | 0 | 0 | 0 | 43.089794 | 0 | 0 | 0 | 0 | 0 | 72.796405 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 72.796405 | 0 | 43.089794 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43.089794 | 0 | 0 | 72.796405 | 0 | 0 | 0 | 0 | 10.820694 | 0 | 0 | 26.512639 | 0 | 0 | 0 | 0 | 20 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5.7372 | 87.652 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 |
2,335 | 11.092937 | 11.092937 | 0.30787 | -0.30787 | 0.532618 | 165.192 | 154.104 | 165.078979 | 64 | 0 | 0.33761 | -0.462391 | 0.462391 | 0.33761 | 1.416667 | 2 | 2.5 | 16.532108 | 10.188647 | 2.032888 | -2.002661 | 2.058164 | -2.036758 | 5.891965 | 0.052619 | 2.057934 | 2.753743 | 266.361954 | 8.974691 | 6.910355 | 6.910355 | 5.736382 | 3.764073 | 3.764073 | 2.342479 | 2.342479 | 1.421818 | 1.421818 | 0.83363 | 0.83363 | -1.51 | 535.062808 | 8.585329 | 3.758873 | 1.985036 | 71.141187 | 10.47053 | 0 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 31.189205 | 5.687386 | 12.170333 | 9.5314 | 11.656692 | 0 | 0 | 0 | 6.923737 | 12.340549 | 29.82892 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 12.576187 | 4.736863 | 0 | 17.281726 | 24.265468 | 0 | 0 | 0 | 52.32 | 0 | 4.794537 | 0 | 5.969305 | 17.85772 | 0 | 0 | 31.189205 | 0 | 0 | 10.47053 | 4.788037 | 0 | 11.092937 | 0 | 6.623751 | -0.30787 | 6.638056 | 0 | 2.16509 | 0 | 0.222222 | 12 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1.4455 | 46.8109 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C1=CC=C(C=C1)N |
2,336 | 12.392495 | 12.392495 | 0.09171 | -0.841785 | 0.267153 | 379.461 | 350.229 | 379.221954 | 150 | 0 | 0.407621 | -0.444676 | 0.444676 | 0.407621 | 1.111111 | 1.777778 | 2.37037 | 16.547523 | 10.102352 | 2.232096 | -2.203357 | 2.029929 | -2.507503 | 5.904422 | -0.127478 | 2.624635 | 2.57786 | 609.029363 | 20.23384 | 15.734923 | 15.734923 | 12.790601 | 8.818603 | 8.818603 | 6.221717 | 6.221717 | 3.839497 | 3.839497 | 2.166379 | 2.166379 | -2.49 | 592,904.935594 | 22.5508 | 11.997944 | 9.686895 | 158.738188 | 26.837775 | 18.938433 | 5.783245 | 5.90718 | 0 | 6.09324 | 14.905863 | 4.794537 | 0 | 0 | 30.331835 | 38.797326 | 0 | 6.041841 | 19.120475 | 17.783665 | 0 | 15.950366 | 11.467335 | 51.669392 | 6.544756 | 35.895287 | 0 | 0 | 27.417701 | 4.794537 | 0 | 0 | 42.701813 | 20.932819 | 0 | 32.252569 | 30.331835 | 0 | 0 | 0 | 148.57 | 30.373812 | 14.383612 | 0 | 12.390127 | 19.3864 | 5.563451 | 6.923737 | 6.923737 | 30.331835 | 15.950366 | 16.204198 | 5.153087 | 0 | 35.802587 | 7.948918 | 11.641319 | -0.628765 | 7.710849 | -0.496022 | 3.534694 | 0 | 0.5 | 27 | 7 | 9 | 0 | 0 | 0 | 1 | 0 | 1 | 7 | 5 | 9 | 11 | 0 | 0 | 0 | 1 | -0.0541 | 101.2359 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(C(=O)C)NC(=O)C(CCCNC(N)N)NC(=O)OCC1=CC=CC=C1 |
2,337 | 12.556136 | 12.556136 | 0.073483 | -0.935541 | 0.64787 | 384.432 | 360.24 | 384.168522 | 148 | 0 | 0.407632 | -0.507967 | 0.507967 | 0.407632 | 0.964286 | 1.607143 | 2.214286 | 16.54754 | 10.04492 | 2.240106 | -2.202143 | 2.117014 | -2.510778 | 5.906829 | -0.127333 | 2.6781 | 2.029027 | 805.305472 | 20.518297 | 15.845273 | 15.845273 | 13.346244 | 8.908235 | 8.908235 | 6.470153 | 6.470153 | 4.166048 | 4.166048 | 2.399663 | 2.399663 | -3.35 | 1,388,626.830591 | 20.955811 | 10.105576 | 6.753014 | 163.265046 | 20.476968 | 18.398235 | 5.783245 | 5.90718 | 0 | 6.09324 | 9.589074 | 4.794537 | 0 | 0 | 42.464569 | 37.107112 | 6.420822 | 6.041841 | 24.227002 | 17.783665 | 0 | 10.633577 | 0 | 38.95886 | 0 | 65.724207 | 0 | 5.749512 | 10.633577 | 4.794537 | 5.749512 | 0 | 34.973874 | 27.353641 | 0 | 24.974377 | 54.597304 | 0 | 0 | 0 | 104.73 | 24.084101 | 19.490139 | 0 | 24.56046 | 0 | 11.126903 | 19.056471 | 19.056471 | 30.331835 | 10.633577 | 4.736863 | 5.181 | 0 | 36.155732 | 14.526633 | 1.554792 | -0.582401 | 13.865958 | -0.55997 | 3.024922 | 0 | 0.285714 | 28 | 3 | 7 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 3 | 7 | 8 | 0 | 0 | 0 | 2 | 2.3234 | 103.6472 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C(=O)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2 |
2,338 | 12.167564 | 12.167564 | 0.032571 | -0.876795 | 0.859152 | 289.331 | 270.179 | 289.131408 | 112 | 0 | 0.337922 | -0.48088 | 0.48088 | 0.337922 | 1.238095 | 1.952381 | 2.619048 | 16.545823 | 9.87407 | 2.500236 | -2.397656 | 2.394017 | -2.52811 | 5.893037 | -0.151778 | 2.718936 | 1.777543 | 544.467775 | 14.982763 | 11.936645 | 11.936645 | 10.075387 | 7.284311 | 7.284311 | 5.873499 | 5.873499 | 4.767264 | 4.767264 | 3.645532 | 3.645532 | -1.88 | 76,739.243853 | 14.073964 | 5.483862 | 2.532391 | 123.059819 | 9.84339 | 12.021872 | 0 | 0 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 18.199101 | 32.022049 | 18.504503 | 5.563451 | 19.432465 | 11.938611 | 0 | 4.89991 | 5.917906 | 37.450113 | 7.047672 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 47.180368 | 9.5314 | 5.917906 | 29.620454 | 30.331835 | 0 | 0 | 0 | 66.84 | 23.960483 | 14.695602 | 0 | 6.041841 | 18.026114 | 12.841643 | 0 | 24.265468 | 13.114039 | 4.89991 | 4.736863 | 5.534028 | 0 | 25.896339 | 9.511978 | 0.465661 | -1.948818 | 9.011495 | 1.896866 | 0 | 1.965784 | 0.5 | 21 | 1 | 5 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 1 | 5 | 3 | 0 | 2 | 2 | 3 | 1.7793 | 75.9613 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O |
2,339 | 2.405093 | 2.405093 | 0.548709 | 0.548709 | 0.767813 | 239.362 | 218.194 | 239.1674 | 94 | 0 | 0.023314 | -0.299112 | 0.299112 | 0.023314 | 0.833333 | 1.333333 | 1.888889 | 15.114186 | 10.058584 | 2.094738 | -2.244914 | 2.10325 | -2.29846 | 5.166308 | 0.247847 | 2.407027 | 1.91016 | 404.051013 | 12.794682 | 11.21228 | 11.21228 | 8.75402 | 6.535713 | 6.535713 | 4.939457 | 4.939457 | 3.401185 | 3.401185 | 2.138282 | 2.138282 | -1.6 | 15,790.096734 | 12.846558 | 6.364286 | 3.709917 | 110.073042 | 0 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 60.663671 | 31.519134 | 12.586597 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 25.931156 | 7.047672 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 17.989423 | 12.965578 | 0 | 18.05064 | 60.663671 | 0 | 0 | 0 | 3.24 | 0 | 0 | 0 | 0 | 6.041841 | 12.965578 | 11.126903 | 0 | 0 | 79.53499 | 0 | 0 | 0 | 2.405093 | 0 | 2.782244 | 0 | 21.886512 | 1.101363 | 3.296409 | 2.195046 | 0.294118 | 18 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 1 | 5 | 0 | 0 | 0 | 2 | 3.7496 | 77.517 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 |
2,340 | 13.127732 | 13.127732 | 0.067415 | -0.429725 | 0.678618 | 404.507 | 372.251 | 404.231122 | 160 | 0 | 0.302426 | -0.492859 | 0.492859 | 0.302426 | 1.137931 | 1.793103 | 2.37931 | 16.543895 | 9.806312 | 2.442241 | -2.464595 | 2.432872 | -2.540794 | 5.801594 | -0.160716 | 2.719785 | 1.930931 | 761.814673 | 21.129028 | 18.065061 | 18.065061 | 13.925784 | 10.377432 | 10.377432 | 7.667347 | 7.667347 | 6.158724 | 6.158724 | 4.67952 | 4.67952 | -2.28 | 2,932,679.286374 | 21.429375 | 9.029824 | 4.196896 | 172.442162 | 19.110499 | 6.103966 | 11.499024 | 5.90718 | 0 | 5.969305 | 14.488984 | 0 | 0 | 0 | 0 | 43.527933 | 45.565425 | 20.137501 | 23.799663 | 11.876485 | 0 | 9.799819 | 5.917906 | 45.758662 | 40.398621 | 23.259637 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 68.178892 | 20.746759 | 5.917906 | 44.360777 | 12.132734 | 0 | 0 | 0 | 68.31 | 6.103966 | 9.589074 | 0 | 23.836232 | 31.804603 | 18.71509 | 18.05064 | 14.219595 | 30.880118 | 4.89991 | 14.210589 | 16.617775 | 0 | 29.083299 | 0 | 2.387764 | 0.804448 | 4.157996 | 1.052753 | 8.125829 | 3.270136 | 0.636364 | 29 | 0 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 6 | 0 | 7 | 6 | 0 | 1 | 1 | 3 | 2.423 | 109.153 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC |
2,341 | 12.391557 | 12.391557 | 0.160057 | -4.152251 | 0.749896 | 431.948 | 417.836 | 430.983497 | 138 | 0 | 0.28559 | -0.341174 | 0.341174 | 0.28559 | 1.153846 | 1.846154 | 2.5 | 35.495695 | 10.239947 | 2.282084 | -2.189806 | 2.342119 | -2.240888 | 7.989169 | 0.595808 | 2.53113 | 1.832628 | 1,084.619737 | 18.949383 | 13.215932 | 16.421351 | 12.165652 | 7.255622 | 11.774669 | 5.440244 | 9.935421 | 3.478195 | 7.223113 | 2.338626 | 5.607673 | -1.59 | 483,061.186308 | 19.179346 | 7.199584 | 4.207707 | 160.310496 | 5.316789 | 15.626587 | 0 | 10.023291 | 10.023291 | 0 | 0 | 13.556771 | 8.417797 | 16.159596 | 41.932775 | 17.696186 | 5.752854 | 16.462873 | 16.835594 | 54.932413 | 0 | 0 | 9.536685 | 15.543821 | 11.069642 | 53.050654 | 0 | 0 | 10.455762 | 5.687386 | 0 | 23.362825 | 28.424067 | 25.799436 | 0 | 5.563451 | 56.653247 | 5.022633 | 0 | 0 | 118.69 | 24.942066 | 16.835594 | 0 | 21.441123 | 11.505707 | 11.629819 | 17.828252 | 0 | 30.331835 | 9.7145 | 16.739914 | 51.560628 | 7.425274 | -0.733214 | 7.789213 | 1.283071 | 1.277455 | 11.879931 | 0 | 0 | -8.20458 | 0.133333 | 26 | 3 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 2 | 11 | 5 | 0 | 0 | 0 | 3 | 2.4335 | 103.6727 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N |
2,342 | 6.666019 | 6.666019 | 0.046487 | 0.046487 | 0.828929 | 307.437 | 282.237 | 307.193614 | 120 | 0 | 0.10791 | -0.365437 | 0.365437 | 0.10791 | 0.826087 | 1.304348 | 1.782609 | 16.49898 | 9.974269 | 2.392834 | -2.375055 | 2.3813 | -2.427478 | 5.296053 | -0.042608 | 2.826716 | 1.570991 | 573.304534 | 15.648054 | 13.766793 | 13.766793 | 11.309663 | 8.783223 | 8.783223 | 6.981369 | 6.981369 | 5.58816 | 5.58816 | 4.270379 | 4.270379 | -1.64 | 364,883.829662 | 14.921148 | 6.463715 | 3.059847 | 138.634693 | 9.636773 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60.663671 | 43.857861 | 12.083682 | 6.103966 | 4.736863 | 0 | 0 | 4.89991 | 0 | 49.974901 | 7.047672 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 30.13523 | 4.736863 | 0 | 42.914156 | 60.663671 | 0 | 0 | 0 | 12.47 | 0 | 0 | 0 | 6.103966 | 18.187648 | 0 | 36.810189 | 0 | 0 | 72.611252 | 4.736863 | 6.666019 | 0 | 2.569346 | 0 | 2.509213 | 0 | 22.712902 | 5.427017 | 0 | 2.28217 | 0.428571 | 23 | 0 | 2 | 0 | 2 | 2 | 2 | 0 | 2 | 2 | 0 | 2 | 4 | 0 | 2 | 2 | 4 | 4.4178 | 93.407 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 |
2,343 | 11.595771 | 11.595771 | 0.287543 | -0.287543 | 0.730798 | 212.248 | 200.152 | 212.08373 | 80 | 0 | 0.337955 | -0.457223 | 0.457223 | 0.337955 | 0.875 | 1.4375 | 2.0625 | 16.532864 | 10.196822 | 2.048047 | -2.037994 | 2.050542 | -2.041406 | 5.887324 | 0.04725 | 2.380934 | 1.946033 | 448.676262 | 11.217332 | 8.797106 | 8.797106 | 7.860173 | 5.121844 | 5.121844 | 3.427757 | 3.427757 | 2.222246 | 2.222246 | 1.380685 | 1.380685 | -2.09 | 6,818.994323 | 10.42856 | 5.121141 | 2.700916 | 94.493449 | 4.736863 | 6.606882 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 48.530937 | 17.696186 | 0 | 5.563451 | 9.5314 | 5.969305 | 0 | 0 | 0 | 6.606882 | 0 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 5.969305 | 11.343745 | 0 | 15.92144 | 60.663671 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 5.969305 | 12.170333 | 5.563451 | 0 | 12.132734 | 48.530937 | 0 | 4.736863 | 5.175185 | 0 | 11.595771 | 0 | 1.574271 | -0.287543 | 18.628261 | 0 | 0.314055 | 0 | 0.071429 | 16 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 0 | 2 | 3 | 0 | 0 | 0 | 2 | 3.0436 | 62.0035 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 |
2,344 | 4.434486 | 4.434486 | 0.643194 | 0.643194 | 0.463944 | 149.218 | 142.162 | 149.02992 | 50 | 0 | 0.074285 | -0.227705 | 0.227705 | 0.074285 | 1.3 | 2 | 2.6 | 32.091937 | 10.212515 | 1.835037 | -1.898597 | 1.98017 | -1.763239 | 7.778086 | 1.082917 | 2.029574 | 2.668766 | 236.694321 | 7.234205 | 5.44932 | 6.265817 | 4.931852 | 3.008196 | 3.416444 | 1.893113 | 2.075688 | 1.169006 | 1.298105 | 0.706982 | 0.771532 | -0.98 | 251.667162 | 7.130865 | 3.936526 | 2.094917 | 65.41539 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 30.331835 | 17.781325 | 0 | 11.706018 | 0 | 17.379135 | 0 | 0 | 4.992405 | 6.544756 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 12.217873 | 5.161262 | 6.544756 | 0 | 5.563451 | 35.32424 | 0 | 0 | 0 | 12.36 | 0 | 0 | 0 | 0 | 6.544756 | 0 | 5.563451 | 0 | 30.331835 | 22.37154 | 0 | 0 | 4.434486 | 3.806852 | 2.32451 | 1.166528 | 0 | 9.957764 | 0 | 0.643194 | 0 | 0.125 | 10 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2.2894 | 45.172 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CN=C=S |
2,345 | 12.243244 | 12.243244 | 0.165565 | -0.530653 | 0.572576 | 312.365 | 292.205 | 312.136159 | 120 | 0 | 0.338844 | -0.462078 | 0.462078 | 0.338844 | 0.826087 | 1.391304 | 2 | 16.539232 | 10.084081 | 2.183821 | -2.093972 | 2.133492 | -2.140567 | 6.026175 | 0.043674 | 2.604135 | 2.033951 | 649.429006 | 16.493353 | 13.157573 | 13.157573 | 11.219545 | 7.692541 | 7.692541 | 5.096788 | 5.096788 | 3.310694 | 3.310694 | 2.026938 | 2.026938 | -2.62 | 182,289.424188 | 16.745431 | 8.73329 | 4.952695 | 135.593227 | 9.473726 | 6.606882 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 55.809128 | 24.117007 | 0 | 17.733785 | 19.0628 | 11.938611 | 0 | 0 | 0 | 26.372262 | 6.606882 | 71.287658 | 0 | 0 | 0 | 0 | 0 | 0 | 18.545493 | 16.080608 | 0 | 46.044809 | 54.597304 | 0 | 0 | 0 | 52.6 | 11.938611 | 9.589074 | 0 | 17.733785 | 6.606882 | 18.405095 | 0 | 24.265468 | 37.255573 | 0 | 9.473726 | 10.459265 | 0 | 24.332262 | 0 | 1.356896 | -1.025365 | 15.941669 | 1.736513 | 2.532094 | 0 | 0.263158 | 23 | 0 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 0 | 4 | 7 | 0 | 0 | 0 | 2 | 4.0005 | 87.194 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 |
2,346 | 12.434278 | 12.434278 | 0.139527 | -4.131172 | 0.732182 | 387.87 | 373.758 | 387.011426 | 128 | 0 | 0.2439 | -0.367499 | 0.367499 | 0.2439 | 1.166667 | 1.833333 | 2.458333 | 35.495694 | 10.114592 | 2.313596 | -2.283002 | 2.334422 | -2.456483 | 7.900143 | 0.554593 | 2.450412 | 2.009559 | 992.179665 | 17.535169 | 12.230713 | 14.619636 | 11.165652 | 6.85826 | 10.265707 | 5.331733 | 8.95118 | 3.539931 | 6.427122 | 2.498338 | 4.996221 | -1.65 | 176,743.331486 | 17.182065 | 6.011682 | 3.398493 | 144.476983 | 5.316789 | 9.790967 | 0 | 20.046582 | 0 | 0 | 0 | 21.974568 | 4.722095 | 0 | 41.932775 | 17.696186 | 6.420822 | 16.875795 | 16.835594 | 37.334908 | 0 | 4.722095 | 5.138974 | 22.377564 | 5.316789 | 53.050654 | 0 | 0 | 15.177857 | 5.687386 | 0 | 11.60094 | 23.00137 | 26.467404 | 0 | 5.563451 | 52.255536 | 5.022633 | 0 | 0 | 118.36 | 31.107841 | 16.835594 | 0 | 15.605503 | 6.420822 | 11.629819 | 6.066367 | 0 | 30.331835 | 10.038883 | 16.739914 | 50.373928 | 5.932465 | -0.641817 | 7.931595 | 1.167115 | 0 | 11.552355 | -0.171348 | 0 | -8.033181 | 0.142857 | 24 | 4 | 7 | 0 | 1 | 1 | 2 | 0 | 2 | 5 | 3 | 10 | 3 | 0 | 0 | 0 | 3 | 1.26 | 90.7034 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl |
2,347 | 12.268319 | 12.268319 | 0.202142 | -1.007026 | 0.797763 | 334.397 | 316.253 | 334.098728 | 122 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.304348 | 1.956522 | 2.565217 | 32.166906 | 9.956817 | 2.636208 | -2.431337 | 2.502245 | -2.702918 | 8.013146 | -0.160588 | 2.741988 | 1.664904 | 661.303899 | 16.775656 | 12.853329 | 13.669826 | 10.809368 | 7.371634 | 8.251287 | 6.305706 | 8.076591 | 4.198926 | 5.770457 | 3.151138 | 4.776535 | -2.02 | 129,114.723131 | 15.859752 | 5.559882 | 2.692386 | 137.780768 | 15.323226 | 17.457554 | 0 | 11.814359 | 0 | 5.969305 | 9.589074 | 4.794537 | 0 | 11.761885 | 30.331835 | 19.410926 | 4.747022 | 6.420822 | 19.490139 | 29.54555 | 0 | 10.216698 | 0 | 42.472873 | 0 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 11.761885 | 49.994679 | 20.804433 | 0 | 19.410926 | 30.331835 | 0 | 0 | 0 | 86.71 | 22.800009 | 19.490139 | 0 | 23.609054 | 0 | 5.563451 | 16.661795 | 0 | 44.17931 | 5.316789 | 0 | -0.578306 | 1.423707 | 37.190974 | 11.789439 | 0.871709 | -1.554926 | 7.78442 | 0.202142 | 3.620841 | 0 | 0.4375 | 23 | 2 | 6 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 2 | 7 | 4 | 0 | 2 | 2 | 3 | 0.8608 | 85.8045 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
2,348 | 10.652102 | 10.652102 | 0.155933 | -0.72742 | 0.734852 | 388.895 | 363.695 | 388.15537 | 144 | 0 | 0.302889 | -0.48123 | 0.48123 | 0.302889 | 1.222222 | 1.962963 | 2.592593 | 35.495692 | 10.030091 | 2.249497 | -2.335467 | 2.29351 | -2.378604 | 6.30089 | -0.136763 | 2.684413 | 1.603572 | 715.966396 | 19.062267 | 15.259352 | 16.015281 | 13.114194 | 9.376049 | 9.754014 | 6.860568 | 7.297004 | 4.857275 | 5.109251 | 3.402976 | 3.528964 | -1.95 | 1,492,447.954689 | 19.80174 | 9.832103 | 6.026157 | 164.484136 | 14.7433 | 6.103966 | 0 | 0 | 0 | 5.969305 | 9.778516 | 0 | 0 | 0 | 29.800041 | 55.636141 | 30.729811 | 11.797894 | 14.637928 | 17.570245 | 0 | 9.883888 | 0 | 37.891219 | 19.634269 | 64.941426 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 46.697957 | 9.5314 | 0 | 43.044632 | 48.661413 | 5.022633 | 0 | 0 | 62.66 | 5.969305 | 4.794537 | 0 | 18.628754 | 11.443455 | 43.733292 | 0 | 6.196844 | 42.464569 | 9.883888 | 21.44433 | 6.468062 | 6.032778 | 17.463737 | 9.467081 | 1.935831 | -0.72742 | 13.589205 | 4.521165 | 2.694005 | 0 | 0.428571 | 27 | 1 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 1 | 6 | 8 | 0 | 1 | 1 | 3 | 4.1702 | 104.9488 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O |
2,349 | 6.088269 | 6.088269 | 0.439971 | 0.439971 | 0.598861 | 366.549 | 332.277 | 366.267114 | 146 | 0 | 0.06387 | -0.379488 | 0.379488 | 0.06387 | 0.888889 | 1.518519 | 2.148148 | 16.475418 | 10.132063 | 2.245532 | -2.342813 | 2.204954 | -2.453357 | 5.465616 | 0.05674 | 3.222656 | 1.735119 | 637.945453 | 18.89913 | 16.887733 | 16.887733 | 13.220347 | 10.378433 | 10.378433 | 8.029874 | 8.029874 | 5.187211 | 5.187211 | 3.778367 | 3.778367 | -1.84 | 2,169,904.456257 | 19.908795 | 10.482776 | 6.369034 | 164.495184 | 9.636773 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 62.378411 | 49.545248 | 25.383781 | 12.648723 | 4.736863 | 5.687386 | 0 | 4.89991 | 5.917906 | 39.275715 | 37.747943 | 66.227122 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 43.789784 | 11.281619 | 5.917906 | 32.252569 | 60.663671 | 0 | 0 | 0 | 15.71 | 0 | 0 | 0 | 0 | 11.959747 | 26.303277 | 37.181994 | 0 | 0 | 84.310965 | 4.736863 | 6.088269 | 0 | 5.137217 | 0 | 2.637994 | 0.582197 | 22.015765 | 2.620442 | 10.418116 | 0 | 0.5 | 27 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 3 | 10 | 0 | 1 | 1 | 3 | 4.8302 | 114.186 | 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 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3 |
2,350 | 10.80041 | 10.80041 | 0.028699 | -0.790378 | 0.462068 | 398.499 | 368.259 | 398.209324 | 156 | 0 | 0.302852 | -0.489077 | 0.489077 | 0.302852 | 1.413793 | 2.206897 | 2.931034 | 16.498336 | 9.856669 | 2.48439 | -2.18849 | 2.515818 | -2.188554 | 5.662345 | -0.136619 | 3.18847 | 1.746989 | 818.295304 | 20.965891 | 17.044524 | 17.044524 | 13.917923 | 10.362736 | 10.362736 | 8.128944 | 8.128944 | 6.039783 | 6.039783 | 4.410772 | 4.410772 | -2.29 | 3,531,106.537966 | 21.419615 | 9.47208 | 4.828717 | 171.95609 | 20.056445 | 11.853478 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.840869 | 37.274879 | 31.246738 | 36.661728 | 12.207933 | 24.850982 | 5.969305 | 0 | 0 | 11.835812 | 70.181388 | 0 | 41.478044 | 0 | 17.59038 | 4.736863 | 0 | 5.749512 | 0 | 39.600787 | 11.215359 | 23.676681 | 56.57557 | 30.351141 | 0 | 0 | 0 | 86.99 | 18.177238 | 15.007592 | 0 | 30.278506 | 25.683286 | 16.876415 | 0 | 12.999757 | 31.198859 | 11.840869 | 9.84339 | 6.205491 | 0 | 10.80041 | 29.858076 | 2.107018 | 5.870221 | 6.005118 | 5.068304 | 3.752029 | 0 | 0.541667 | 29 | 3 | 5 | 1 | 1 | 2 | 1 | 0 | 1 | 4 | 3 | 5 | 8 | 1 | 0 | 1 | 3 | 3.2859 | 110.6644 | 1 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O |
2,351 | 5.595635 | 5.595635 | 0.298552 | 0.298552 | 0.674491 | 336.367 | 318.223 | 336.123034 | 126 | 0 | 0.230801 | -0.492841 | 0.492841 | 0.230801 | 1 | 1.84 | 2.64 | 16.696814 | 9.948839 | 2.280121 | -2.16937 | 2.410173 | -2.395395 | 5.913535 | -0.68587 | 3.107281 | 1.752407 | 1,012.484166 | 16.965891 | 14.165629 | 14.165629 | 12.27952 | 8.29334 | 8.29334 | 6.268662 | 6.268662 | 5.000725 | 5.000725 | 3.768374 | 3.768374 | -2.95 | 1,279,721.214863 | 14.39784 | 5.275648 | 2.049608 | 144.867011 | 18.947452 | 0 | 35.739647 | 12.48687 | 0 | 0 | 0 | 0 | 4.5671 | 0 | 0 | 35.215144 | 12.487189 | 25.169271 | 23.514551 | 10.772448 | 0 | 0 | 0 | 12.965578 | 21.012537 | 42.09213 | 0 | 34.255427 | 23.514551 | 0 | 22.998047 | 0 | 21.012537 | 12.965578 | 0 | 5.563451 | 36.528679 | 0 | 22.029828 | 0 | 40.8 | 0 | 0 | 0 | 0 | 6.792942 | 46.736074 | 16.820831 | 14.219595 | 6.066367 | 35.029411 | 18.947452 | 24.383547 | 0 | 0 | 2.170565 | 3.676418 | 3.181403 | 10.423709 | 3.112077 | 1.213514 | 3.338768 | 0.25 | 25 | 0 | 5 | 0 | 2 | 2 | 2 | 1 | 3 | 4 | 0 | 5 | 2 | 0 | 0 | 0 | 5 | 3.0963 | 92.51 | 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 | 2 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC |
2,352 | 7.295131 | 7.295131 | 0.015903 | 0.015903 | 0.2488 | 281.323 | 266.203 | 281.138893 | 106 | 0 | 0.122276 | -0.383682 | 0.383682 | 0.122276 | 0.809524 | 1.285714 | 1.761905 | 15.413355 | 10.17218 | 1.96876 | -2.012496 | 2.142519 | -2.099918 | 5.951568 | 1.129386 | 2.480538 | 1.980737 | 671.47364 | 15.242276 | 11.16793 | 11.16793 | 10.058551 | 6.117298 | 6.117298 | 4.263378 | 4.263378 | 2.718783 | 2.718783 | 1.572447 | 1.572447 | -3.22 | 55,246.543966 | 14.194644 | 6.286952 | 3.869043 | 121.235641 | 11.467335 | 11.67124 | 0 | 0 | 0 | 0 | 16.244359 | 0 | 0 | 5.11425 | 5.223253 | 48.530937 | 11.126903 | 11.374773 | 0 | 23.046012 | 10.818567 | 0 | 21.804838 | 0 | 5.425791 | 59.65784 | 0 | 0 | 16.893126 | 11.374773 | 0 | 0 | 11.67124 | 0 | 10.818567 | 11.126903 | 58.86844 | 0 | 0 | 0 | 136.49 | 0 | 0 | 0 | 11.67124 | 16.814289 | 5.687386 | 0 | 48.530937 | 0 | 15.763294 | 22.285902 | 0 | 0 | 0 | 22.447426 | 16.190198 | 0.037882 | 13.824494 | 0 | 0 | 0 | 0 | 21 | 7 | 7 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 5 | 7 | 5 | 0 | 0 | 0 | 2 | 2.36554 | 83.0549 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N |
2,353 | 11.119316 | 11.119316 | 0.388464 | -0.388464 | 0.586359 | 216.192 | 208.128 | 216.042259 | 80 | 0 | 0.335697 | -0.49521 | 0.49521 | 0.335697 | 1.125 | 1.9375 | 2.75 | 16.467988 | 10.135189 | 2.111167 | -2.043533 | 2.338883 | -1.952882 | 6.004975 | 0.423019 | 2.725876 | 2.584578 | 720.536096 | 11.120956 | 8.519745 | 8.519745 | 7.792025 | 4.774614 | 4.774614 | 3.408469 | 3.408469 | 2.512829 | 2.512829 | 1.83008 | 1.83008 | -2.23 | 8,834.563463 | 9.029264 | 3.131017 | 1.129272 | 90.033888 | 13.571165 | 16.915552 | 0 | 0 | 0 | 5.625586 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 12.132734 | 24.145409 | 13.571165 | 21.938489 | 0 | 0 | 0 | 0 | 7.109798 | 40.948755 | 0 | 5.749512 | 10.362449 | 0 | 5.749512 | 0 | 7.109798 | 0 | 0 | 0 | 44.15747 | 0 | 21.938489 | 0 | 52.58 | 0 | 4.794537 | 0 | 5.625586 | 16.915552 | 10.772448 | 6.066367 | 25.505695 | 6.066367 | 0 | 13.571165 | 15.669283 | 0 | 11.119316 | 1.62486 | 0.713851 | 0.657407 | 6.565982 | 1.573585 | 0 | 1.575715 | 0.083333 | 16 | 0 | 4 | 0 | 0 | 0 | 1 | 2 | 3 | 4 | 0 | 4 | 1 | 0 | 0 | 0 | 3 | 2.5478 | 58.808 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 |
2,354 | 12.064817 | 12.064817 | 0.036759 | -1.511854 | 0.422367 | 328.273 | 312.145 | 328.079432 | 126 | 0 | 0.338772 | -0.504138 | 0.504138 | 0.338772 | 1.26087 | 1.956522 | 2.565217 | 16.601484 | 9.858489 | 2.515593 | -2.440393 | 2.49261 | -2.575642 | 5.945652 | -0.234709 | 2.519388 | 2.155182 | 643.625379 | 16.886387 | 12.04027 | 12.04027 | 10.900285 | 6.865174 | 6.865174 | 5.367602 | 5.367602 | 4.092905 | 4.092905 | 2.950861 | 2.950861 | -2.07 | 145,671.02948 | 15.811596 | 5.532152 | 2.202962 | 129.812604 | 39.743226 | 24.415866 | 17.60299 | 5.749512 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 5.563451 | 19.280131 | 44.537763 | 5.969305 | 0 | 0 | 0 | 30.519832 | 13.71668 | 17.19327 | 0 | 17.248535 | 4.736863 | 0 | 17.248535 | 0 | 69.634487 | 9.473726 | 0 | 22.025407 | 6.066367 | 0 | 0 | 0 | 145.91 | 54.595043 | 30.327174 | 0 | 16.876415 | 0 | 6.066367 | 7.109798 | 0 | 0 | 0 | 14.210589 | 15.428931 | 0 | 12.064817 | 49.327322 | -0.18738 | -2.155146 | 1.056714 | -6.504861 | -0.582632 | 1.218902 | 0.5 | 23 | 5 | 9 | 0 | 2 | 2 | 1 | 0 | 1 | 9 | 5 | 9 | 2 | 0 | 1 | 1 | 3 | -1.2006 | 72.2405 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O |
2,355 | 12.443721 | 12.443721 | 0.043919 | -5.410357 | 0.103744 | 683.461 | 652.213 | 683.135337 | 250 | 0 | 0.480708 | -0.38742 | 0.480708 | 0.38742 | 0.933333 | 1.511111 | 2.111111 | 31.270372 | 10.038959 | 2.49146 | -2.362335 | 2.60443 | -2.480382 | 7.607543 | -0.137331 | 3.608049 | 1.153935 | 1,545.063692 | 32.844206 | 22.938308 | 24.727162 | 21.081825 | 13.165065 | 16.155955 | 10.270917 | 13.314735 | 7.27717 | 9.878794 | 4.973043 | 7.063913 | -2.66 | 6,350,540,474.267187 | 33.696108 | 12.85539 | 7.038642 | 252.150842 | 61.160431 | 54.69572 | 23.920842 | 5.90718 | 0 | 15.645394 | 18.409131 | 24.082032 | 4.310631 | 0 | 0 | 12.841643 | 11.773059 | 19.541084 | 72.075946 | 38.534315 | 0 | 24.418945 | 5.733667 | 68.149145 | 18.947431 | 24.4277 | 0 | 0 | 11.467335 | 5.817863 | 0 | 15.645394 | 127.938949 | 36.756485 | 0 | 19.069544 | 24.4277 | 0 | 11.163878 | 0 | 337.85 | 90.07384 | 49.244094 | 0 | 35.396488 | 0 | 17.427185 | 10.89442 | 0 | 0 | 23.786314 | 25.464808 | 50.771917 | 0 | 44.464839 | 51.99633 | 11.479272 | -0.727992 | 0 | -9.86389 | -1.867426 | -10.808606 | 0.619048 | 45 | 11 | 22 | 0 | 3 | 3 | 0 | 2 | 2 | 19 | 9 | 24 | 11 | 0 | 2 | 2 | 5 | -3.4916 | 143.3304 | 0 | 5 | 5 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC(=CN(C1O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N |
2,356 | 11.111972 | 11.111972 | 0.172315 | -1.68555 | 0.645192 | 211.173 | 202.101 | 211.048072 | 80 | 0 | 0.319618 | -0.496622 | 0.496622 | 0.319618 | 1.533333 | 2.266667 | 2.933333 | 16.633047 | 10.214135 | 2.320818 | -2.267598 | 2.348885 | -2.434269 | 5.964972 | -0.148174 | 2.250842 | 2.453766 | 405.489219 | 10.999636 | 7.875787 | 7.875787 | 7.130229 | 4.188444 | 4.188444 | 2.953907 | 2.953907 | 2.05377 | 2.05377 | 1.2848 | 1.2848 | -1.79 | 2,863.071002 | 9.753174 | 3.410716 | 1.491777 | 85.211351 | 14.580253 | 11.436898 | 5.749512 | 0 | 6.290027 | 5.90718 | 10.00179 | 0 | 5.063218 | 0 | 0 | 12.132734 | 6.066367 | 7.109798 | 24.582044 | 11.594566 | 0 | 0 | 0 | 6.290027 | 12.173015 | 18.199101 | 0 | 11.499024 | 14.536944 | 5.687386 | 11.499024 | 0 | 29.620784 | 4.794537 | 0 | 0 | 18.199101 | 0 | 0 | 0 | 79.23 | 12.197206 | 10.00179 | 0 | 11.436898 | 10.81273 | 0 | 19.242532 | 6.066367 | 0 | 0 | 14.580253 | 9.812168 | 0 | 11.111972 | 18.86122 | 0.172315 | -0.235819 | 4.488645 | -1.68555 | 0 | 1.475048 | 0.222222 | 15 | 2 | 6 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 6 | 1 | 0 | 0 | 0 | 2 | 0.1282 | 48.9013 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O |
2,357 | 8.890719 | 8.890719 | 0.593704 | -1.345 | 0.626755 | 178.021 | 170.965 | 178.025981 | 60 | 0 | 0.498602 | -0.42266 | 0.498602 | 0.42266 | 1.166667 | 1.916667 | 2.583333 | 32.133527 | 9.891754 | 2.13108 | -1.87121 | 2.174328 | -2.257356 | 7.27425 | 0.426642 | 2.464702 | 2.620326 | 363.61212 | 8.552042 | 6.266777 | 7.083274 | 5.770857 | 3.618022 | 4.434518 | 2.560264 | 3.675619 | 1.699061 | 2.855131 | 1.129655 | 2.066317 | -0.835065 | 907.010261 | 7.795533 | 2.897871 | 1.243661 | 74.234502 | 10.048045 | 0 | 0 | 0 | 0 | 7.118392 | 0 | 0 | 0 | 11.336786 | 18.199101 | 17.518958 | 9.476419 | 0 | 10.048045 | 33.317821 | 0 | 0 | 0 | 0 | 0 | 30.331835 | 0 | 0 | 4.776499 | 0 | 0 | 11.336786 | 17.166437 | 0 | 0 | 0 | 30.331835 | 0 | 10.086144 | 0 | 40.46 | 7.118392 | 0 | 0 | 0 | 4.776499 | 10.086144 | 11.336786 | 6.066367 | 24.265468 | 0 | 10.048045 | 1.677593 | 1.40537 | 0 | 18.842179 | 0 | 0 | 9.586525 | 0 | 0 | -1.345 | 0 | 12 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 2 | 4 | 1 | 0 | 0 | 0 | 2 | 0.5811 | 51.6506 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C1=CC2=CC=CC=C2S1)(O)O |
2,358 | 10.310732 | 10.310732 | 0.402315 | -1.673529 | 0.354463 | 176.128 | 168.064 | 176.043321 | 68 | 0 | 0.393864 | -0.480036 | 0.480036 | 0.393864 | 1.333333 | 1.833333 | 2.166667 | 16.379876 | 10.300729 | 2.152589 | -2.047702 | 1.751961 | -2.438333 | 6.3104 | -0.150089 | 1.983418 | 3.762737 | 213.884119 | 9.723615 | 5.980979 | 5.980979 | 5.447265 | 2.943396 | 2.943396 | 1.959908 | 1.959908 | 0.993973 | 0.993973 | 0.365577 | 0.365577 | -1.63 | 295.529294 | 10.37 | 4.289939 | 3.516734 | 67.161806 | 21.263511 | 6.041841 | 0 | 0 | 0 | 17.84579 | 9.589074 | 4.794537 | 0 | 0 | 0 | 0 | 6.544756 | 0 | 24.596666 | 17.84579 | 0 | 5.316789 | 5.733667 | 6.041841 | 6.544756 | 0 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 40.645442 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 0 | 129.72 | 30.432388 | 14.383612 | 0 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 15.946722 | 0 | 0 | 30.25006 | 18.061862 | 4.957728 | -4.250021 | -1.283981 | 0 | -0.402315 | 0 | 0.4 | 12 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 7 | 3 | 0 | 0 | 0 | 0 | -2.4009 | 36.2567 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C(C(C(=O)O)N)NC(=O)C(=O)O |
2,359 | 12.52684 | 12.52684 | 0.007497 | -0.007497 | 0.473442 | 272.303 | 260.207 | 272.08373 | 100 | 0 | 0.193448 | -0.455796 | 0.455796 | 0.193448 | 0.761905 | 1.52381 | 2.380952 | 16.337993 | 10.046054 | 2.089856 | -2.052633 | 2.262887 | -2.006167 | 6.050411 | 0.619202 | 2.548001 | 2.085541 | 998.055183 | 14.23384 | 11.2447 | 11.2447 | 10.3265 | 6.83844 | 6.83844 | 5.000761 | 5.000761 | 3.677603 | 3.677603 | 2.674588 | 2.674588 | -2.87 | 126,044.518096 | 11.915535 | 4.599047 | 1.925327 | 120.818165 | 4.417151 | 11.343268 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 60.663671 | 16.838815 | 11.629819 | 5.386224 | 4.417151 | 21.741693 | 0 | 0 | 0 | 0 | 0 | 83.019732 | 0 | 11.323699 | 5.42879 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 82.008093 | 0 | 33.065392 | 0 | 30.21 | 0 | 4.794537 | 0 | 5.42879 | 16.729492 | 16.3359 | 0 | 6.066367 | 66.730038 | 0 | 4.417151 | 5.93677 | 0 | 12.52684 | 2.625837 | 1.524643 | 0.600353 | 22.952224 | 0 | 0 | 0 | 0 | 21 | 0 | 2 | 0 | 0 | 0 | 3 | 1 | 4 | 2 | 0 | 2 | 1 | 0 | 0 | 0 | 4 | 4.6132 | 85.426 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43 |
2,360 | 12.510373 | 12.510373 | 0.025816 | -5.73227 | 0.064494 | 742.401 | 715.185 | 742.068176 | 264 | 0 | 0.478293 | -0.756246 | 0.756246 | 0.478293 | 1.020833 | 1.708333 | 2.395833 | 31.270443 | 10.122966 | 2.501151 | -2.267269 | 2.584001 | -2.45998 | 7.600543 | -0.765413 | 3.641674 | 1.209321 | 1,810.073045 | 35.181069 | 23.864574 | 26.547856 | 22.355593 | 13.308206 | 17.75969 | 10.216561 | 14.365625 | 6.968696 | 10.044652 | 4.819371 | 7.408726 | -2.86 | 20,686,981,828.72528 | 36.421339 | 13.804902 | 8.118448 | 267.411601 | 64.881784 | 47.927304 | 36.190595 | 0 | 27.780475 | 7.822697 | 23.015481 | 23.827615 | 4.5671 | 0 | 0 | 6.066367 | 6.066367 | 19.541084 | 85.305609 | 46.357012 | 0 | 19.519035 | 5.733667 | 49.079601 | 18.947431 | 42.744513 | 0 | 0 | 25.821258 | 5.817863 | 0 | 23.468091 | 100.370183 | 41.050744 | 0 | 22.813791 | 37.181061 | 0 | 11.163878 | 0 | 370.45 | 91.668636 | 53.382911 | 0 | 22.545192 | 0 | 17.22174 | 29.093521 | 0 | 0 | 32.833808 | 20.941061 | 67.542193 | 0 | 66.360461 | 31.438393 | 11.015796 | -0.876781 | 2.766215 | -8.820473 | -2.149183 | -16.859954 | 0.47619 | 48 | 9 | 24 | 0 | 2 | 2 | 0 | 3 | 3 | 20 | 7 | 27 | 13 | 0 | 2 | 2 | 5 | -4.1629 | 145.8498 | 0 | 3 | 3 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)[O-])O)O)O)C(=O)N |
2,361 | 12.724923 | 12.724923 | 0.051125 | -0.388816 | 0.763691 | 414.41 | 392.234 | 414.131468 | 158 | 0 | 0.309835 | -0.503957 | 0.503957 | 0.309835 | 1 | 1.733333 | 2.4 | 16.69953 | 9.669785 | 2.490006 | -2.339004 | 2.55291 | -2.312693 | 5.789698 | -0.141197 | 3.38352 | 1.745584 | 1,005.278094 | 20.990835 | 16.890374 | 16.890374 | 14.566412 | 9.678039 | 9.678039 | 7.583112 | 7.583112 | 6.20383 | 6.20383 | 4.874054 | 4.874054 | -3.29 | 12,347,547.895426 | 18.720542 | 6.8965 | 2.556719 | 172.757452 | 33.527705 | 0 | 22.998047 | 18.291966 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 35.746826 | 17.399264 | 33.854181 | 38.322242 | 5.969305 | 0 | 0 | 11.835812 | 12.338728 | 34.729217 | 34.889456 | 0 | 34.497071 | 23.684315 | 0 | 34.497071 | 0 | 45.80505 | 15.952222 | 11.835812 | 22.608261 | 18.199101 | 0 | 0 | 0 | 92.68 | 0 | 9.901065 | 0 | 36.265478 | 41.775263 | 16.690354 | 0 | 21.329393 | 18.199101 | 0 | 28.421178 | 32.859634 | 0 | 12.724923 | 10.889593 | 2.362259 | 1.270609 | 5.531627 | 0.522954 | 0.368333 | 4.636734 | 0.409091 | 30 | 1 | 8 | 1 | 2 | 3 | 2 | 0 | 2 | 8 | 1 | 8 | 4 | 0 | 1 | 1 | 5 | 2.6239 | 103.8138 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O |
2,362 | 13.123864 | 13.123864 | 0.090263 | -1.638643 | 0.327433 | 576.551 | 544.295 | 576.184291 | 222 | 0 | 0.309835 | -0.492704 | 0.492704 | 0.309835 | 0.902439 | 1.634146 | 2.292683 | 16.72739 | 9.669423 | 2.507871 | -2.403884 | 2.561985 | -2.596562 | 5.790793 | -0.277347 | 3.611746 | 1.505409 | 1,301.545074 | 28.998907 | 22.642369 | 22.642369 | 19.802794 | 13.198069 | 13.198069 | 10.378757 | 10.378757 | 8.265678 | 8.265678 | 6.262374 | 6.262374 | -3.49 | 2,576,871,309.738121 | 27.668685 | 10.727487 | 4.391049 | 234.551065 | 58.321013 | 24.415866 | 22.998047 | 24.581993 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 35.746826 | 17.399264 | 40.461063 | 63.11555 | 5.969305 | 0 | 0 | 11.835812 | 43.04462 | 41.336099 | 34.889456 | 0 | 34.497071 | 28.421178 | 0 | 34.497071 | 0 | 98.437406 | 20.689085 | 11.835812 | 22.608261 | 18.199101 | 0 | 0 | 0 | 171.83 | 49.148586 | 25.220647 | 0 | 36.786059 | 46.109223 | 0 | 21.329393 | 18.199101 | 0 | 0 | 37.894904 | 45.490344 | 0 | 13.123864 | 40.928003 | 2.069149 | 0.408976 | 5.367514 | -7.064728 | -0.507298 | 4.51751 | 0.535714 | 41 | 4 | 13 | 1 | 3 | 4 | 2 | 0 | 2 | 13 | 4 | 13 | 7 | 0 | 2 | 2 | 6 | 0.097 | 136.5442 | 0 | 4 | 4 | 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 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O |
2,363 | 9.677083 | 9.677083 | 0.064815 | -0.064815 | 0.374381 | 72.063 | 68.031 | 72.021129 | 28 | 0 | 0.308762 | -0.464963 | 0.464963 | 0.308762 | 1.8 | 2.2 | 2.2 | 16.555214 | 10.382519 | 2.104583 | -2.086085 | 1.96516 | -2.182101 | 5.732168 | -0.156744 | 1.298795 | 2.322405 | 51.913403 | 3.698671 | 2.73071 | 2.73071 | 2.393847 | 1.550477 | 1.550477 | 0.97047 | 0.97047 | 0.569236 | 0.569236 | 0.185395 | 0.185395 | -0.53 | 10.39036 | 2.693714 | 0.707536 | 0.250605 | 29.738371 | 4.736863 | 6.606882 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 6.420822 | 9.5314 | 5.969305 | 0 | 0 | 0 | 6.420822 | 6.606882 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.576187 | 9.5314 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 26.3 | 0 | 4.794537 | 0 | 5.969305 | 13.027704 | 0 | 0 | 0 | 0 | 4.736863 | 0 | 4.291667 | 0 | 9.677083 | 0 | 0 | -0.064815 | 0 | 0.625 | 0.637731 | 0 | 0.666667 | 5 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 1 | 1 | 1 | -0.0667 | 15.576 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1COC1=O |
2,364 | 4.17625 | 4.17625 | 0.997037 | 0.997037 | 0.665802 | 136.198 | 124.102 | 136.100048 | 54 | 0 | 0.041576 | -0.319363 | 0.319363 | 0.041576 | 1.5 | 2.4 | 3 | 14.804693 | 10.260162 | 1.87957 | -1.9633 | 1.915861 | -2.102742 | 5.029501 | 0.77635 | 2.029574 | 2.426522 | 171.872282 | 7.234205 | 6.170828 | 6.170828 | 4.931852 | 3.477588 | 3.477588 | 2.174628 | 2.174628 | 1.357288 | 1.357288 | 0.799078 | 0.799078 | -0.89 | 251.667162 | 7.219769 | 4.011047 | 2.150423 | 61.29574 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 6.066367 | 19.180406 | 24.85635 | 0 | 0 | 0 | 0 | 10.300767 | 0 | 6.420822 | 13.592428 | 30.089873 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 18.576407 | 6.420822 | 0 | 5.693928 | 24.395945 | 0 | 0 | 0 | 24.92 | 0 | 0 | 0 | 0 | 0 | 18.659506 | 0 | 0 | 31.443617 | 10.300767 | 0 | 0 | 0 | 4.17625 | 3.076176 | 1.149861 | 0 | 5.984333 | 2.835648 | 0.997037 | 1.947361 | 0.375 | 10 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 2 | 3 | 0 | 0 | 0 | 1 | 0.8435 | 41.8677 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CNCCC1=CC=CC=N1 |
2,365 | 17.003194 | 17.003194 | 0.210502 | -4.927753 | 0.455594 | 472.446 | 442.206 | 472.166233 | 178 | 0 | 0.469508 | -0.389712 | 0.469508 | 0.389712 | 1.3125 | 1.96875 | 2.59375 | 31.204463 | 9.443438 | 2.751201 | -2.621949 | 2.702987 | -2.690592 | 7.458667 | -0.218991 | 2.886812 | 1.741612 | 972.977632 | 23.905413 | 18.324011 | 19.218439 | 14.60968 | 10.879931 | 12.410228 | 10.355051 | 11.594404 | 9.011465 | 9.476914 | 7.393246 | 7.678675 | -1.22 | 6,987,743.855458 | 23.922068 | 7.13916 | 2.94928 | 185.329175 | 19.999878 | 12.207933 | 17.23525 | 0 | 0 | 7.822697 | 14.112822 | 8.955463 | 0 | 0 | 25.496599 | 56.594876 | 16.747887 | 6.103966 | 43.068163 | 19.389187 | 0 | 0 | 28.583699 | 63.828275 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 7.822697 | 55.547027 | 18.67787 | 28.583699 | 46.454498 | 23.801165 | 0 | 0 | 0 | 141.36 | 66.1703 | 24.367177 | 4.390415 | 12.204067 | 24.835569 | 0 | 18.22806 | 20.771212 | 0 | 4.523747 | 9.786823 | 32.453665 | 0 | 42.841326 | 22.823002 | -5.881358 | -2.868048 | 0 | 3.696674 | 4.001382 | -4.927753 | 0.727273 | 32 | 4 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 4 | 10 | 4 | 3 | 0 | 3 | 4 | 2.0127 | 110.8547 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C |
2,366 | 4.016025 | 4.016025 | 0.799954 | 0.799954 | 0.521667 | 177.251 | 162.131 | 177.126597 | 70 | 0 | 0.190485 | -0.359484 | 0.359484 | 0.190485 | 1.307692 | 2 | 2.538462 | 15.146116 | 10.206624 | 1.925281 | -2.071869 | 1.959535 | -2.33488 | 5.787093 | 0.865979 | 2.209223 | 2.434226 | 266.758164 | 9.518662 | 8.041072 | 8.041072 | 6.363703 | 4.288611 | 4.288611 | 2.661366 | 2.661366 | 1.763193 | 1.763193 | 1.060895 | 1.060895 | -1.51 | 1,095.774718 | 9.577032 | 5.191394 | 3.151288 | 78.886218 | 10.633577 | 0 | 5.959555 | 0 | 0 | 0 | 4.992405 | 0 | 0 | 0 | 30.331835 | 5.563451 | 20.6401 | 0 | 0 | 5.959555 | 0 | 10.633577 | 4.992405 | 6.544756 | 14.095344 | 35.895287 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 20.054899 | 6.544756 | 0 | 5.563451 | 35.32424 | 0 | 0 | 0 | 36.42 | 0 | 0 | 0 | 0 | 0 | 12.504311 | 5.563451 | 7.047672 | 25.246773 | 27.758716 | 0 | 0 | 0 | 4.016025 | 6.135119 | 1.248981 | 0.809123 | 10.222789 | 0 | 0.799954 | 3.601343 | 0.3 | 13 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 2 | 3 | 2 | 0 | 0 | 0 | 1 | 0.9814 | 55.7004 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CNC(=NC)NCC1=CC=CC=C1 |
2,367 | 9.803083 | 9.803083 | 0.309093 | -0.488055 | 0.616439 | 307.434 | 278.202 | 307.214744 | 124 | 0 | 0.118956 | -0.490849 | 0.490849 | 0.118956 | 1.227273 | 1.954545 | 2.590909 | 16.489764 | 10.145284 | 2.203281 | -2.147692 | 2.282761 | -2.346724 | 5.269301 | 0.104422 | 3.326189 | 1.602767 | 414.845375 | 15.786246 | 13.75491 | 13.75491 | 10.63103 | 8.34144 | 8.34144 | 6.440018 | 6.440018 | 3.713014 | 3.713014 | 2.099967 | 2.099967 | -1.1 | 159,417.610229 | 17.256957 | 9.13205 | 7.250571 | 133.376064 | 19.897042 | 18.46036 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.980209 | 42.876557 | 19.193479 | 6.606882 | 14.580253 | 0 | 0 | 5.316789 | 5.917906 | 45.255746 | 26.365402 | 29.82892 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 43.617737 | 11.157685 | 5.917906 | 32.252569 | 24.265468 | 0 | 0 | 0 | 50.72 | 6.103966 | 5.106527 | 0 | 0 | 19.193479 | 31.302003 | 18.405095 | 0 | 12.132734 | 31.296997 | 9.473726 | 11.24478 | 0 | 0 | 12.990788 | 1.254787 | 1.623736 | 8.413786 | 3.126116 | 6.679341 | 0 | 0.666667 | 22 | 2 | 4 | 1 | 0 | 1 | 1 | 0 | 1 | 4 | 2 | 4 | 11 | 1 | 0 | 1 | 2 | 2.3934 | 88.3295 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O |
2,368 | 10.288622 | 10.288622 | 0.118056 | -0.702824 | 0.600059 | 161.225 | 144.089 | 161.128454 | 66 | 0 | 0.404473 | -0.440685 | 0.440685 | 0.404473 | 1.545455 | 2 | 2.272727 | 16.554318 | 10.336925 | 2.1509 | -2.261655 | 1.974819 | -2.419383 | 5.642465 | -0.872674 | 1.534524 | 3.694259 | 139.866225 | 9.068914 | 7.625517 | 7.625517 | 4.810349 | 3.576093 | 3.576093 | 3.720402 | 3.720402 | 1.122171 | 1.122171 | 1.006884 | 1.006884 | -0.77 | 108.95123 | 10.23 | 3.571755 | 7.123257 | 67.513667 | 14.953561 | 12.648723 | 0 | 0 | 0 | 6.09324 | 0 | 4.794537 | 0 | 0 | 0 | 6.923737 | 0 | 21.143016 | 14.014431 | 6.09324 | 0 | 0 | 5.733667 | 13.027704 | 27.687772 | 0 | 0 | 0 | 5.733667 | 4.794537 | 0 | 0 | 44.36801 | 4.736863 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 52.32 | 6.09324 | 4.794537 | 0 | 6.103966 | 0 | 11.027787 | 0 | 0 | 28.066753 | 0 | 10.47053 | 5.507824 | 0 | 10.288622 | 0 | 4.844116 | 0 | 0 | -0.82088 | 2.594444 | 6.085873 | 0.857143 | 11 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 4 | 3 | 0 | 0 | 0 | 0 | 0.1764 | 43.0298 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C[N+](C)(C)C)OC(=O)N |
2,369 | 12.755136 | 12.755136 | 0.020228 | -0.537718 | 0.436098 | 456.711 | 408.327 | 456.360345 | 186 | 0 | 0.309446 | -0.480814 | 0.480814 | 0.309446 | 0.818182 | 1.515152 | 2.151515 | 16.368328 | 9.319736 | 2.714857 | -2.723185 | 2.77056 | -2.666294 | 5.758803 | -0.247677 | 3.129379 | 1.565192 | 860.603023 | 24.18987 | 22.044952 | 22.044952 | 15.255161 | 13.824559 | 13.824559 | 14.522879 | 14.522879 | 13.472202 | 13.472202 | 11.501728 | 11.501728 | -0.83 | 18,890,622.57324 | 23.890633 | 7.109936 | 2.752023 | 201.353803 | 10.213055 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 46.770726 | 122.381446 | 0 | 11.518957 | 15.007592 | 5.969305 | 0 | 0 | 56.664483 | 111.854606 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 22.286326 | 4.794537 | 56.664483 | 105.750639 | 12.15204 | 0 | 0 | 0 | 57.53 | 11.384296 | 15.007592 | 0 | 33.681834 | 23.671624 | 38.52493 | 31.256391 | 0 | 0 | 48.121359 | 0 | 0 | 0 | 12.755136 | 21.383221 | 1.354905 | 1.793749 | 0 | 10.451062 | 18.84526 | 0 | 0.9 | 33 | 2 | 3 | 5 | 0 | 5 | 0 | 0 | 0 | 2 | 2 | 3 | 2 | 5 | 0 | 5 | 5 | 7.0895 | 132.6116 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O |
2,370 | 10.003436 | 10.003436 | 0.270647 | -0.550078 | 0.648327 | 345.439 | 318.223 | 345.194008 | 136 | 0 | 0.160487 | -0.49287 | 0.49287 | 0.160487 | 1.04 | 1.84 | 2.56 | 16.508542 | 10.122011 | 2.066047 | -2.138331 | 2.27037 | -2.321197 | 5.424724 | 0.10643 | 2.630571 | 1.680978 | 659.894455 | 18.070703 | 15.119188 | 15.119188 | 12.117724 | 8.412301 | 8.412301 | 5.924794 | 5.924794 | 3.85029 | 3.85029 | 2.494012 | 2.494012 | -2.24 | 410,542.619147 | 19.089615 | 9.911535 | 6.287555 | 149.092766 | 24.633905 | 18.46036 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.199101 | 55.281686 | 6.544756 | 14.219595 | 19.317116 | 0 | 0 | 5.316789 | 0 | 19.448525 | 33.91599 | 53.591472 | 0 | 17.248535 | 19.527377 | 0 | 17.248535 | 0 | 45.126484 | 6.420822 | 6.923737 | 11.126903 | 42.464569 | 0 | 0 | 0 | 59.95 | 6.103966 | 5.106527 | 0 | 6.606882 | 6.544756 | 41.341017 | 0 | 14.219595 | 49.388307 | 5.316789 | 14.210589 | 16.132593 | 0 | 0 | 13.248742 | 2.287671 | 2.235089 | 13.690136 | 0.289021 | 3.529675 | 3.25374 | 0.4 | 25 | 2 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 2 | 5 | 10 | 0 | 0 | 0 | 2 | 2.58422 | 98.8005 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O |
2,371 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | null | null | null | null | null | null | null | null | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | -666 | CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2C=CC(=[ClH])C=C2 |
2,372 | 10.003634 | 10.003634 | 0.168673 | -0.168673 | 0.657115 | 222.328 | 200.152 | 222.16198 | 90 | 0 | 0.119367 | -0.507638 | 0.507638 | 0.119367 | 0.6875 | 0.9375 | 1.125 | 16.261459 | 9.807247 | 2.241762 | -2.253212 | 2.39295 | -2.14829 | 5.497254 | 0.418671 | 2.041143 | 3.397038 | 352.671973 | 12.723615 | 11.049128 | 11.049128 | 7.031711 | 5.601914 | 5.601914 | 6.386506 | 6.386506 | 2.730045 | 2.730045 | 1.778258 | 1.778258 | -1.18 | 1,618.626608 | 12.887476 | 3.687063 | 2.490035 | 97.939408 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41.542423 | 22.962715 | 11.126903 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 52.372404 | 0 | 23.259637 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 10.829981 | 0 | 52.669326 | 12.132734 | 0 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 22.329005 | 0 | 11.126903 | 0 | 12.132734 | 41.542423 | 0 | 0 | 0 | 0 | 0 | 20.007269 | 1.214506 | 0.518935 | 3.353009 | 0 | 12.072948 | 0 | 0.571429 | 16 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 3.6928 | 67.1716 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O |
2,373 | 13.006084 | 13.006084 | 0.342865 | -4.860872 | 0.560412 | 430.379 | 416.267 | 430.061041 | 154 | 0 | 0.417261 | -0.379205 | 0.417261 | 0.379205 | 1.172414 | 1.758621 | 2.275862 | 32.227875 | 10.057607 | 2.376933 | -2.22343 | 2.333951 | -2.45399 | 7.911261 | -0.137475 | 2.600218 | 2.253756 | 1,072.52045 | 22.035169 | 14.787837 | 15.604333 | 13.259004 | 7.896354 | 9.548619 | 6.310909 | 8.300485 | 3.836284 | 5.768835 | 2.380596 | 3.969131 | -2.97 | 1,088,825.875508 | 22.320493 | 7.805949 | 5.303807 | 162.863888 | 10.423316 | 5.817221 | 15.438304 | 0 | 5.90718 | 6.176299 | 4.794537 | 12.808212 | 18.433137 | 0 | 0 | 49.388307 | 5.687386 | 27.844461 | 35.880522 | 21.431819 | 5.261892 | 0 | 0 | 23.59657 | 11.069642 | 59.408693 | 0 | 6.069221 | 5.316789 | 23.249046 | 0 | 0 | 30.785409 | 20.808089 | 17.148334 | 18.05064 | 47.360053 | 0 | 0 | 0 | 107.26 | 50.21876 | 35.880522 | 0 | 10.58287 | 6.066367 | 43.32194 | 6.069221 | 0 | 5.316789 | 0 | 5.261892 | 76.639217 | 0 | 11.938108 | 21.06155 | -4.863163 | -3.059611 | 7.403356 | -4.860872 | 0.872742 | -4.214661 | 0.222222 | 29 | 2 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 2 | 11 | 5 | 0 | 0 | 0 | 2 | 2.87958 | 93.8653 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O |
2,374 | 12.663193 | 12.663193 | 0.102943 | -0.410721 | 0.717905 | 367.357 | 350.221 | 367.105587 | 138 | 0 | 0.34269 | -0.453585 | 0.453585 | 0.34269 | 0.962963 | 1.740741 | 2.62963 | 16.702047 | 9.860059 | 2.445472 | -2.372397 | 2.511995 | -2.355149 | 5.979751 | 0.009322 | 3.376752 | 1.489145 | 986.922609 | 18.120591 | 14.689232 | 14.689232 | 13.20351 | 8.966409 | 8.966409 | 7.169214 | 7.169214 | 5.764686 | 5.764686 | 4.46668 | 4.46668 | -2.93 | 4,456,636.844559 | 15.159372 | 5.294389 | 2.027702 | 154.873792 | 23.684315 | 11.667418 | 22.998047 | 13.585885 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 0 | 6.066367 | 42.794498 | 12.108208 | 6.041841 | 28.478852 | 5.969305 | 0 | 4.89991 | 0 | 18.566629 | 27.178313 | 46.519274 | 0 | 22.998047 | 18.947452 | 0 | 22.998047 | 0 | 38.047528 | 11.157685 | 0 | 39.19415 | 24.265468 | 0 | 0 | 0 | 66.46 | 6.103966 | 4.794537 | 0 | 25.597031 | 17.062475 | 35.591505 | 5.563451 | 0 | 18.199101 | 18.013949 | 23.684315 | 27.896684 | 0 | 14.887564 | 0 | 3.63129 | 2.239471 | 7.729215 | 0.499632 | 1.230234 | 2.052577 | 0.35 | 27 | 0 | 7 | 0 | 4 | 4 | 2 | 0 | 2 | 7 | 0 | 7 | 1 | 0 | 0 | 0 | 6 | 2.5847 | 92.3615 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 1 | 5 | 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 | CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 |
2,375 | 5.928145 | 5.928145 | 0.785201 | 0.785201 | 0.738503 | 269.388 | 246.204 | 269.177964 | 106 | 0 | 0.122311 | -0.493298 | 0.493298 | 0.122311 | 0.9 | 1.65 | 2.45 | 16.477221 | 10.042821 | 2.034147 | -2.11237 | 2.211522 | -2.091079 | 5.369671 | 0.303656 | 2.496253 | 1.92215 | 495.781226 | 14.045759 | 12.139935 | 12.139935 | 9.898178 | 7.291493 | 7.291493 | 4.92922 | 4.92922 | 3.288688 | 3.288688 | 2.192423 | 2.192423 | -1.8 | 48,257.562241 | 14.605816 | 8.386534 | 4.706564 | 121.341557 | 10.053652 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.530937 | 43.627342 | 6.420822 | 6.606882 | 4.736863 | 0 | 0 | 5.316789 | 0 | 19.262465 | 20.19931 | 65.724207 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 20.19931 | 6.420822 | 0 | 23.968546 | 54.597304 | 0 | 0 | 0 | 21.26 | 0 | 0 | 0 | 0 | 0 | 38.163615 | 11.126903 | 0 | 19.180406 | 47.781358 | 4.736863 | 5.928145 | 0 | 0 | 3.154866 | 2.575046 | 1.01464 | 18.851198 | 3.158127 | 1.835819 | 1.982161 | 0.333333 | 20 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 2 | 8 | 0 | 0 | 0 | 2 | 3.6558 | 84.3457 | 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 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2 |
2,376 | 4.222192 | 4.222192 | 0.137522 | 0.137522 | 0.507136 | 310.4 | 292.256 | 310.146999 | 116 | 0 | 0.095394 | -0.325854 | 0.325854 | 0.095394 | 0.625 | 1.208333 | 1.833333 | 15.049622 | 9.958169 | 2.150655 | -2.197143 | 2.282565 | -2.099284 | 5.632765 | 0.676716 | 3.184169 | 1.73989 | 879.889662 | 16.192024 | 13.286732 | 13.286732 | 11.915816 | 8.094412 | 8.094412 | 5.811151 | 5.811151 | 4.271862 | 4.271862 | 3.082673 | 3.082673 | -3.13 | 844,492.663725 | 14.4615 | 6.548506 | 2.863937 | 141.606408 | 4.5671 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 84.929139 | 22.253806 | 12.393687 | 12.369161 | 0 | 0 | 0 | 9.551078 | 0 | 6.041841 | 0 | 114.777049 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 9.551078 | 0 | 0 | 17.168744 | 103.650146 | 0 | 11.126903 | 0 | 17.82 | 0 | 0 | 0 | 6.041841 | 0 | 0 | 22.253806 | 0 | 30.853741 | 82.347483 | 0 | 2.145692 | 0 | 4.222192 | 0 | 4.973682 | 0 | 29.936385 | 5.722049 | 0 | 0 | 0.045455 | 24 | 0 | 2 | 0 | 0 | 0 | 3 | 1 | 4 | 2 | 0 | 2 | 4 | 0 | 0 | 0 | 4 | 5.1878 | 97.788 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4 |
2,377 | 11.325492 | 11.325492 | 0.113813 | -0.388567 | 0.756036 | 284.267 | 272.171 | 284.068473 | 106 | 0 | 0.185585 | -0.506893 | 0.506893 | 0.185585 | 1.095238 | 1.809524 | 2.47619 | 16.465367 | 10.008239 | 2.196982 | -2.121966 | 2.431223 | -1.988633 | 5.827899 | 0.414526 | 2.46844 | 2.219 | 817.222054 | 14.982763 | 11.160624 | 11.160624 | 10.096555 | 6.218279 | 6.218279 | 4.542021 | 4.542021 | 3.251561 | 3.251561 | 2.195369 | 2.195369 | -2.95 | 69,659.365889 | 13.052606 | 4.86391 | 2.184064 | 119.55791 | 19.367069 | 34.835397 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.132734 | 17.696186 | 12.132734 | 12.673249 | 19.367069 | 0 | 0 | 0 | 0 | 0 | 7.109798 | 52.884693 | 0 | 39.699137 | 10.165653 | 0 | 17.248535 | 0 | 17.322852 | 0 | 0 | 0 | 51.873054 | 0 | 22.450602 | 0 | 79.9 | 0 | 15.007592 | 0 | 28.251513 | 16.876415 | 6.066367 | 12.32953 | 31.375266 | 0 | 0 | 9.154014 | 10.422157 | 0 | 11.325492 | 20.194256 | 0.839738 | 0.372779 | 9.267459 | 1.345591 | 0 | 1.565859 | 0.0625 | 21 | 2 | 5 | 1 | 1 | 2 | 1 | 0 | 1 | 5 | 2 | 5 | 2 | 0 | 0 | 0 | 3 | 2.8314 | 76.9176 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=CC=C(C=C1)C2=COC3=CC(=O)C=C(C3=C2O)O |
2,378 | 11.486471 | 11.486471 | 0.031111 | -1.204766 | 0.509302 | 237.219 | 226.131 | 237.086189 | 90 | 0 | 0.302139 | -0.390293 | 0.390293 | 0.302139 | 1.411765 | 2.117647 | 2.764706 | 16.327073 | 10.153793 | 2.168089 | -2.118941 | 2.141443 | -2.184683 | 5.686575 | 0.027793 | 2.269984 | 2.619469 | 609.093082 | 12.576986 | 8.953717 | 8.953717 | 7.986071 | 4.873464 | 4.873464 | 3.604719 | 3.604719 | 2.222143 | 2.222143 | 1.344571 | 1.344571 | -2.06 | 6,417.244855 | 11.426139 | 4.072706 | 2.076017 | 95.176366 | 20.930701 | 6.103966 | 11.163878 | 5.948339 | 0 | 5.559267 | 4.794537 | 9.967957 | 4.983979 | 0 | 0 | 6.923737 | 0 | 17.994738 | 10.213055 | 17.112217 | 0 | 19.935914 | 0 | 19.13167 | 5.733667 | 22.244576 | 0 | 0 | 11.292934 | 5.948339 | 0 | 0 | 36.252935 | 0 | 0 | 18.721632 | 10.991381 | 0 | 11.163878 | 0 | 138.01 | 17.7672 | 15.007592 | 0 | 22.806145 | 0 | 0 | 13.120581 | 0 | 0 | 19.935914 | 5.733667 | 0 | 0 | 25.328238 | 18.813358 | 4.965856 | -0.054977 | 0 | -0.957245 | 1.404769 | 0 | 0.333333 | 17 | 5 | 8 | 0 | 0 | 0 | 0 | 2 | 2 | 7 | 4 | 8 | 2 | 0 | 0 | 0 | 2 | -1.2905 | 59.0067 | 0 | 2 | 2 | 1 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O |
2,379 | 11.774542 | 11.774542 | 0.393232 | -0.663806 | 0.832019 | 311.469 | 282.237 | 311.224915 | 124 | 0 | 0.094209 | -0.384804 | 0.384804 | 0.094209 | 1 | 1.782609 | 2.434783 | 16.285231 | 9.722371 | 2.48012 | -2.398124 | 2.520135 | -2.416366 | 5.265539 | -0.049519 | 3.248737 | 1.546266 | 548.219814 | 15.70046 | 14.031891 | 14.031891 | 11.254968 | 9.441529 | 9.441529 | 7.829314 | 7.829314 | 6.423836 | 6.423836 | 5.111974 | 5.111974 | -1.12 | 465,531.061793 | 15.410174 | 6.410005 | 2.991449 | 139.752506 | 10.006437 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 48.904697 | 68.510791 | 6.544756 | 5.601051 | 5.106527 | 0 | 0 | 4.89991 | 17.753718 | 44.125981 | 19.634269 | 48.047327 | 0 | 0 | 0 | 0 | 0 | 0 | 29.640706 | 5.601051 | 17.753718 | 44.088381 | 42.483876 | 0 | 0 | 0 | 23.47 | 5.601051 | 5.106527 | 0 | 0 | 17.753718 | 24.949851 | 38.772799 | 0 | 0 | 47.383785 | 0 | 0 | 0 | 2.556009 | 11.774542 | 0.463934 | 1.672663 | 10.459888 | 12.039254 | 3.450378 | 0 | 0.619048 | 23 | 1 | 2 | 2 | 1 | 3 | 1 | 0 | 1 | 2 | 1 | 2 | 5 | 1 | 1 | 2 | 4 | 3.9624 | 94.0908 | 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 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O |
2,380 | 13.225725 | 13.225725 | 0.052977 | -4.043946 | 0.701707 | 381.453 | 362.301 | 381.103479 | 138 | 0 | 0.323878 | -0.479895 | 0.479895 | 0.323878 | 0.888889 | 1.481481 | 2.111111 | 32.233427 | 10.037463 | 2.284343 | -2.250358 | 2.334969 | -2.356907 | 7.924782 | -0.134725 | 2.66818 | 2.173554 | 1,045.054423 | 19.440947 | 14.740081 | 15.556577 | 12.891884 | 8.350552 | 9.790615 | 6.101646 | 7.963956 | 4.145383 | 5.91934 | 2.812896 | 4.245952 | -3.12 | 1,175,536.094953 | 18.664563 | 7.633623 | 4.009259 | 158.116783 | 5.106527 | 6.544756 | 0 | 0 | 10.023291 | 5.969305 | 9.099753 | 8.417797 | 0 | 0 | 66.227122 | 30.68629 | 5.563451 | 10.58287 | 18.318862 | 21.679983 | 0 | 0 | 0 | 11.819221 | 10.849972 | 84.426223 | 0 | 11.126903 | 4.305216 | 5.687386 | 0 | 0 | 26.038386 | 14.817828 | 6.923737 | 5.563451 | 83.758255 | 0 | 11.126903 | 0 | 74.68 | 22.537353 | 18.318862 | 0 | 4.895483 | 11.250838 | 15.432119 | 12.132734 | 36.398202 | 37.255573 | 0 | 0 | 27.398209 | 0 | 11.509816 | 9.354915 | 2.701599 | -1.228193 | 22.533615 | 0 | 1.190652 | -4.043946 | 0.095238 | 27 | 1 | 5 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 1 | 6 | 6 | 0 | 0 | 0 | 3 | 3.94192 | 105.2246 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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)S(=O)(=O)N(CC(=O)O)C2=CC=CC=C2C3=CC=CC=C3 |
2,381 | 4.818715 | 4.818715 | 0.767574 | 0.767574 | 0.511866 | 133.191 | 118.071 | 133.110279 | 56 | 0 | 0.058665 | -0.38337 | 0.38337 | 0.058665 | 1 | 1.444444 | 1.777778 | 16.465507 | 10.594971 | 1.826609 | -2.00578 | 1.652214 | -2.225131 | 4.419902 | 0.180443 | 1.885235 | 2.595083 | 44.322519 | 6.949747 | 6.144924 | 6.144924 | 4.414214 | 3.100954 | 3.100954 | 1.735599 | 1.735599 | 0.965926 | 0.965926 | 0.473462 | 0.473462 | -0.12 | 103.687916 | 8.88 | 7.88 | 7.88 | 56.340914 | 14.790515 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27.309108 | 13.213764 | 9.473726 | 0 | 0 | 5.316789 | 0 | 0 | 40.522872 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 40.522872 | 9.473726 | 0 | 0 | 0 | 0 | 0 | 0 | 30.49 | 0 | 0 | 0 | 0 | 0 | 26.303277 | 0 | 14.219595 | 0 | 5.316789 | 9.473726 | 9.637431 | 0 | 0 | 3.137222 | 0 | 0 | 0 | 0 | 3.340425 | 3.384922 | 1 | 9 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 6 | 0 | 0 | 0 | 0 | -0.1312 | 36.6217 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | COCCNCCOC |
2,382 | 10.675059 | 10.675059 | 0.102385 | -2.477863 | 0.104747 | 366.385 | 348.241 | 366.154175 | 136 | 0 | 0.283975 | -0.35357 | 0.35357 | 0.283975 | 0.814815 | 1.222222 | 1.592593 | 16.503534 | 10.165718 | 2.357762 | -2.152705 | 2.26725 | -2.456781 | 5.963781 | -0.143429 | 3.243194 | 1.798628 | 1,126.360513 | 19.344571 | 14.062357 | 14.062357 | 12.752057 | 7.972409 | 7.972409 | 6.217574 | 6.217574 | 4.290835 | 4.290835 | 2.820723 | 2.820723 | -3.76 | 1,645,787.80287 | 16.694677 | 5.623361 | 2.686044 | 151.44322 | 20.181012 | 0 | 11.648809 | 0 | 17.458351 | 0 | 22.285902 | 9.967957 | 0 | 0 | 0 | 36.398202 | 0 | 33.193706 | 21.031622 | 33.738042 | 0 | 19.935914 | 11.467335 | 5.787111 | 0 | 59.173914 | 0 | 0 | 22.285902 | 0 | 0 | 0 | 41.820208 | 5.787111 | 0 | 22.775712 | 36.398202 | 0 | 22.066803 | 0 | 201.04 | 5.787111 | 10.213055 | 0 | 23.320049 | 33.193706 | 0 | 0 | 36.398202 | 0 | 19.935914 | 22.285902 | 0 | 0 | 14.181027 | 32.533554 | 14.525519 | -2.383782 | 10.060348 | 0 | 0 | 0 | 0.058824 | 27 | 12 | 10 | 0 | 0 | 0 | 2 | 2 | 4 | 4 | 8 | 10 | 4 | 0 | 0 | 0 | 4 | -3.4463 | 97.8486 | 0 | 2 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1C(=[NH2+])N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N)(O)O |
2,383 | 10.650368 | 10.650368 | 0.105676 | -2.509113 | 0.144323 | 364.369 | 348.241 | 364.139622 | 136 | 0 | 0.283975 | -0.383681 | 0.383681 | 0.283975 | 0.814815 | 1.222222 | 1.592593 | 16.503534 | 10.165718 | 2.356954 | -2.152789 | 2.268261 | -2.291775 | 5.982534 | -0.143408 | 3.243194 | 1.798628 | 1,126.360513 | 19.344571 | 13.907657 | 13.907657 | 12.752057 | 7.895059 | 7.895059 | 6.134241 | 6.134241 | 4.246177 | 4.246177 | 2.796666 | 2.796666 | -3.76 | 1,645,787.80287 | 16.694677 | 5.623361 | 2.686044 | 151.44322 | 31.648347 | 11.67124 | 11.648809 | 0 | 5.787111 | 0 | 10.818567 | 9.967957 | 0 | 0 | 0 | 36.398202 | 11.126903 | 22.066803 | 10.213055 | 33.738042 | 10.818567 | 19.935914 | 11.467335 | 5.787111 | 0 | 59.173914 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 41.820208 | 5.787111 | 10.818567 | 22.775712 | 36.398202 | 0 | 22.066803 | 0 | 197.56 | 5.787111 | 10.213055 | 0 | 23.320049 | 33.193706 | 0 | 0 | 36.398202 | 0 | 19.935914 | 22.285902 | 0 | 0 | 14.044655 | 36.280281 | 13.891738 | -2.990744 | 9.690736 | 0 | 0 | 0 | 0.058824 | 27 | 10 | 10 | 0 | 0 | 0 | 2 | 2 | 4 | 6 | 8 | 10 | 4 | 0 | 0 | 0 | 4 | 0.19304 | 99.4372 | 0 | 2 | 0 | 2 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1C(=N)N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=N)N)(O)O |
2,384 | 5.637195 | 5.637195 | 0.279741 | 0.279741 | 0.187333 | 334.387 | 316.243 | 334.164345 | 124 | 0 | 0.270253 | -0.341577 | 0.341577 | 0.270253 | 0.8 | 1.24 | 1.64 | 14.96367 | 10.165822 | 2.109211 | -1.923464 | 2.172936 | -2.456781 | 5.9632 | -0.11457 | 3.149876 | 1.668544 | 1,044.18078 | 17.551677 | 13.375037 | 13.375037 | 11.991204 | 7.732302 | 7.732302 | 5.918312 | 5.918312 | 4.063403 | 4.063403 | 2.810092 | 2.810092 | -3.68 | 750,681.687438 | 14.883582 | 5.445712 | 2.693354 | 141.854753 | 9.967957 | 11.648809 | 0 | 0 | 11.67124 | 0 | 22.285902 | 9.967957 | 0 | 0 | 0 | 36.398202 | 0 | 39.614527 | 10.818567 | 33.738042 | 0 | 19.935914 | 11.467335 | 6.420822 | 0 | 59.173914 | 0 | 0 | 22.285902 | 0 | 0 | 0 | 31.607154 | 6.420822 | 0 | 22.775712 | 36.398202 | 0 | 22.066803 | 0 | 160.58 | 0 | 0 | 0 | 11.67124 | 6.420822 | 44.842515 | 0 | 0 | 36.398202 | 19.935914 | 22.285902 | 0 | 0 | 15.694916 | 11.27439 | 16.280492 | 2.155636 | 11.221878 | 0.539355 | 0 | 0 | 0.058824 | 25 | 10 | 8 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 6 | 8 | 4 | 0 | 0 | 0 | 4 | -2.0412 | 95.437 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1C(=[NH2+])N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N |
2,385 | 7.510558 | 7.510558 | 0.024639 | 0.024639 | 0.247616 | 332.371 | 316.243 | 332.149793 | 124 | 0 | 0.122354 | -0.383681 | 0.383681 | 0.122354 | 0.8 | 1.24 | 1.64 | 14.96367 | 10.165822 | 2.095508 | -1.957926 | 2.175778 | -2.099278 | 5.98205 | 0.959948 | 3.149876 | 1.668544 | 1,044.18078 | 17.551677 | 13.220336 | 13.220336 | 11.991204 | 7.654952 | 7.654952 | 5.834978 | 5.834978 | 4.018745 | 4.018745 | 2.786036 | 2.786036 | -3.68 | 750,681.687438 | 14.883582 | 5.445712 | 2.693354 | 141.854753 | 21.435292 | 23.320049 | 0 | 0 | 0 | 0 | 10.818567 | 9.967957 | 0 | 0 | 0 | 36.398202 | 11.126903 | 28.487624 | 0 | 33.738042 | 10.818567 | 19.935914 | 11.467335 | 6.420822 | 0 | 59.173914 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 31.607154 | 6.420822 | 10.818567 | 22.775712 | 36.398202 | 0 | 22.066803 | 0 | 157.1 | 0 | 0 | 0 | 11.67124 | 17.547725 | 33.715612 | 0 | 12.132734 | 24.265468 | 19.935914 | 22.285902 | 0 | 0 | 15.558544 | 15.021116 | 15.646711 | 1.579924 | 10.852266 | 0.508105 | 0 | 0 | 0.058824 | 25 | 8 | 8 | 0 | 0 | 0 | 2 | 2 | 4 | 4 | 6 | 8 | 4 | 0 | 0 | 0 | 4 | 1.59814 | 97.0256 | 0 | 0 | 0 | 2 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C=C1C(=N)N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N |
2,386 | 12.405227 | 12.405227 | 0.038501 | -6.446269 | 0.052511 | 916.37 | 887.138 | 916.014596 | 316 | 0 | 0.489562 | -0.387419 | 0.489562 | 0.387419 | 0.54386 | 0.877193 | 1.22807 | 31.321007 | 10.128373 | 2.506748 | -2.214634 | 2.734768 | -2.332455 | 7.709471 | -0.050309 | 3.830585 | 1.000498 | 2,228.363771 | 41.87974 | 27.643044 | 32.11518 | 26.381778 | 15.056258 | 22.533483 | 11.5194 | 19.334145 | 7.626221 | 15.180557 | 5.254598 | 11.63762 | -2.83 | 1,168,403,418,695.9065 | 43.741031 | 15.977477 | 9.803104 | 314.130037 | 65.834228 | 60.31184 | 35.385882 | 0 | 0 | 39.113486 | 18.181694 | 52.729113 | 17.242525 | 0 | 0 | 0 | 0 | 25.868404 | 103.482155 | 73.076967 | 0 | 39.03807 | 0 | 49.079601 | 24.681099 | 25.30928 | 0 | 0 | 11.467335 | 11.635726 | 0 | 39.113486 | 133.7688 | 58.588987 | 0 | 12.455802 | 25.30928 | 0 | 22.327756 | 0 | 480.5 | 101.40685 | 67.718409 | 0 | 33.963481 | 0 | 34.44348 | 0 | 0 | 0 | 56.193891 | 20.941061 | 98.87473 | 0 | 72.619459 | 41.781857 | 11.717834 | -0.077001 | 0 | -9.03891 | -2.337165 | -30.84636 | 0.5 | 57 | 13 | 32 | 0 | 2 | 2 | 0 | 4 | 4 | 27 | 11 | 37 | 16 | 0 | 2 | 2 | 6 | -2.3294 | 176.6885 | 0 | 4 | 4 | 2 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N |
2,387 | 12.145204 | 12.145204 | 0.135314 | -0.651723 | 0.152121 | 448.435 | 428.275 | 448.138284 | 168 | 0 | 0.261455 | -0.50426 | 0.50426 | 0.261455 | 0.727273 | 1.121212 | 1.454545 | 16.306597 | 10.105086 | 2.111152 | -2.065377 | 2.263618 | -2.304167 | 6.02009 | -0.116914 | 2.793562 | 1.85367 | 1,110.907943 | 24.380104 | 17.239901 | 17.239901 | 15.743621 | 9.587764 | 9.587764 | 6.701291 | 6.701291 | 4.27577 | 4.27577 | 2.573684 | 2.573684 | -4.96 | 13,854,278.695988 | 24.310739 | 11.436694 | 7.049761 | 188.508517 | 31.059687 | 23.284652 | 22.998047 | 0 | 11.814359 | 0 | 9.589074 | 0 | 10.523783 | 0 | 12.132734 | 53.965233 | 13.089513 | 0 | 30.015184 | 23.9664 | 10.523783 | 10.633577 | 0 | 6.420822 | 13.089513 | 58.671314 | 0 | 35.13649 | 10.633577 | 0 | 22.998047 | 0 | 45.329982 | 9.589074 | 22.662226 | 17.547725 | 47.544411 | 0 | 12.15204 | 0 | 186.7 | 11.814359 | 40.538967 | 0 | 47.233769 | 17.547725 | 0 | 48.550243 | 12.138443 | 0 | 10.633577 | 0 | 0 | 0 | 24.290409 | 61.015503 | 0.274086 | -2.723891 | 11.222821 | 2.817111 | 0.270629 | 0 | 0.130435 | 33 | 6 | 10 | 0 | 0 | 0 | 2 | 0 | 2 | 8 | 6 | 10 | 8 | 0 | 0 | 0 | 2 | 1.64566 | 117.3596 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | C1=CC(=C(C=C1C=C(C#N)C(=O)NCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N)O)O |
2,388 | 11.990043 | 11.990043 | 0.082388 | -0.501002 | 0.458087 | 294.31 | 280.198 | 294.100442 | 110 | 0 | 0.26172 | -0.50426 | 0.50426 | 0.26172 | 1.136364 | 1.863636 | 2.5 | 16.302938 | 10.104538 | 2.090488 | -2.045147 | 2.25378 | -2.233983 | 6.012066 | -0.116723 | 2.542557 | 2.097733 | 746.244522 | 15.949383 | 11.653148 | 11.653148 | 10.596555 | 6.558119 | 6.558119 | 4.586244 | 4.586244 | 2.971446 | 2.971446 | 1.818931 | 1.818931 | -3.26 | 94,867.893788 | 15.135003 | 6.952512 | 3.869079 | 127.316036 | 15.529843 | 11.642326 | 11.499024 | 0 | 5.90718 | 0 | 4.794537 | 0 | 5.261892 | 0 | 36.398202 | 29.335657 | 6.544756 | 0 | 15.007592 | 11.9832 | 5.261892 | 5.316789 | 0 | 6.544756 | 0 | 65.230944 | 0 | 17.568245 | 5.316789 | 0 | 11.499024 | 0 | 16.120235 | 11.339294 | 11.331113 | 11.126903 | 54.104041 | 0 | 6.07602 | 0 | 93.35 | 5.90718 | 15.007592 | 0 | 17.072128 | 12.108208 | 5.563451 | 24.275121 | 0 | 36.401057 | 5.316789 | 5.261892 | 0 | 0 | 11.990043 | 30.395581 | 1.289953 | -1.07052 | 15.22926 | 1.346713 | 0.318969 | 0 | 0.058824 | 22 | 3 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 3 | 5 | 4 | 0 | 0 | 0 | 2 | 2.32118 | 81.6503 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N |
2,389 | 11.115153 | 11.115153 | 0.107448 | -0.356402 | 0.505302 | 361.397 | 342.245 | 361.131408 | 136 | 0 | 0.307524 | -0.426734 | 0.426734 | 0.307524 | 0.740741 | 1.222222 | 1.592593 | 16.538063 | 9.878164 | 2.18157 | -2.181801 | 2.322395 | -2.06628 | 5.693882 | -0.132388 | 2.647081 | 1.967155 | 859.291306 | 19.225404 | 15.08576 | 15.08576 | 13.024877 | 8.503986 | 8.503986 | 6.012974 | 6.012974 | 3.933562 | 3.933562 | 2.869265 | 2.869265 | -3.47 | 1,286,184.812 | 18.324945 | 8.27292 | 4.788877 | 157.140085 | 9.473726 | 11.499024 | 0 | 0 | 0 | 11.938611 | 14.573053 | 0 | 0 | 0 | 30.331835 | 47.525105 | 20.044318 | 11.611834 | 19.0628 | 11.938611 | 0 | 4.983979 | 0 | 19.76538 | 0 | 89.747712 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 16.922589 | 9.589074 | 0 | 36.586211 | 72.926881 | 0 | 0 | 0 | 65.49 | 0 | 9.589074 | 0 | 17.856517 | 11.499024 | 16.820831 | 13.847474 | 30.462312 | 42.464569 | 4.983979 | 9.473726 | 10.220112 | 0 | 26.733043 | 0 | 2.895971 | 0.172761 | 20.484717 | 1.752772 | 2.740624 | 0 | 0.136364 | 27 | 0 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 0 | 5 | 5 | 0 | 0 | 0 | 3 | 4.1124 | 100.684 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 |
2,390 | 9.521806 | 9.521806 | 0.243346 | 0.243346 | 0.403668 | 424.508 | 400.316 | 424.201159 | 160 | 0 | 0.138066 | -0.507966 | 0.507966 | 0.138066 | 0.71875 | 1.3125 | 2.03125 | 16.254666 | 10.167477 | 2.15591 | -2.335444 | 2.282332 | -2.439888 | 5.86606 | 0.312643 | 3.429566 | 1.321982 | 1,409.964441 | 21.656125 | 17.837998 | 17.837998 | 15.619326 | 10.8512 | 10.8512 | 8.441399 | 8.441399 | 6.229945 | 6.229945 | 4.308606 | 4.308606 | -3.84 | 49,289,619.942706 | 18.891356 | 7.387376 | 3.364185 | 184.899318 | 24.874304 | 17.398321 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 67.711343 | 42.993315 | 22.066803 | 5.106527 | 27.754189 | 0 | 24.835824 | 0 | 0 | 38.126607 | 60.663671 | 0 | 28.525224 | 4.89991 | 5.687386 | 5.749512 | 0 | 63.169049 | 0 | 0 | 0 | 60.663671 | 0 | 44.842515 | 0 | 84.07 | 0 | 5.106527 | 0 | 5.749512 | 0 | 71.02154 | 5.687386 | 12.132734 | 24.265468 | 56.064895 | 4.983979 | 0 | 0 | 21.18073 | 9.521806 | 7.034784 | 1.865369 | 19.630672 | 0 | 4.260812 | 2.172494 | 0.2 | 32 | 3 | 7 | 0 | 1 | 1 | 3 | 2 | 5 | 5 | 3 | 7 | 3 | 0 | 1 | 1 | 6 | 4.2306 | 127.9922 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O |
2,391 | 14.128316 | 14.128316 | 0.057487 | -2.109048 | 0.069606 | 1,159.204 | 1,092.676 | 1,158.419795 | 442 | 0 | 0.201631 | -0.506848 | 0.506848 | 0.201631 | 0.547619 | 0.904762 | 1.25 | 16.699723 | 9.716984 | 2.524054 | -2.417288 | 2.546689 | -2.926664 | 6.322225 | -0.718715 | 2.127208 | 0.763053 | 3,368.015105 | 60.169386 | 46.835248 | 46.835248 | 39.89083 | 27.829012 | 27.829012 | 22.965808 | 22.965808 | 17.931524 | 17.931524 | 13.175408 | 13.175408 | -7.48 | 4,710,555,788,039,934,000 | 58.299644 | 21.856605 | 9.629689 | 480.406939 | 79.906974 | 83.0803 | 35.713033 | 11.56649 | 0 | 0 | 28.767223 | 0 | 0 | 0 | 48.530937 | 39.827683 | 70.190898 | 84.857813 | 108.674197 | 34.69947 | 0 | 0 | 0 | 151.799026 | 14.219595 | 138.551992 | 0 | 34.497071 | 20.107303 | 0 | 34.497071 | 0 | 150.052986 | 54.467682 | 0 | 162.652638 | 60.663671 | 0 | 0 | 0 | 352.86 | 178.124245 | 69.619442 | 0 | 68.848279 | 13.089513 | 11.126903 | 64.465272 | 13.847474 | 34.899045 | 0 | 28.421178 | 35.956066 | 0 | 82.194962 | 97.511346 | -5.094368 | -6.91447 | 15.419259 | -9.997963 | 6.438797 | 2.653039 | 0.419355 | 84 | 12 | 22 | 4 | 2 | 6 | 5 | 0 | 5 | 20 | 10 | 22 | 14 | 0 | 2 | 2 | 11 | 1.981 | 290.0112 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 6 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)[NH2+]CC6=CC=C(C=C6)C[NH2+]C7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O |
2,392 | 14.122641 | 14.122641 | 0.023698 | -2.119083 | 0.06871 | 1,157.188 | 1,092.676 | 1,156.405242 | 442 | 0 | 0.201631 | -0.506848 | 0.506848 | 0.201631 | 0.547619 | 0.904762 | 1.25 | 16.699723 | 9.716984 | 2.520442 | -2.426241 | 2.547521 | -2.540216 | 6.322251 | -0.249597 | 2.127208 | 0.763053 | 3,368.015105 | 60.169386 | 46.680548 | 46.680548 | 39.89083 | 27.630306 | 27.630306 | 22.733233 | 22.733233 | 17.666372 | 17.666372 | 12.92708 | 12.92708 | -7.48 | 4,710,555,788,039,934,000 | 58.299644 | 21.856605 | 9.629689 | 480.406939 | 79.906974 | 45.699173 | 35.713033 | 11.56649 | 0 | 0 | 28.767223 | 0 | 0 | 0 | 48.530937 | 50.954586 | 97.078833 | 84.224102 | 98.04062 | 34.69947 | 0 | 10.633577 | 0 | 151.799026 | 14.219595 | 138.551992 | 0 | 34.497071 | 20.107303 | 0 | 34.497071 | 0 | 150.052986 | 54.467682 | 0 | 162.652638 | 60.663671 | 0 | 0 | 0 | 343.7 | 178.124245 | 69.619442 | 0 | 81.937792 | 0 | 24.974377 | 50.617797 | 13.847474 | 24.265468 | 10.633577 | 28.421178 | 35.85376 | 0 | 82.160436 | 100.279533 | -5.349684 | -7.001569 | 14.92771 | -10.457172 | 6.107984 | 2.645669 | 0.419355 | 84 | 10 | 22 | 4 | 2 | 6 | 5 | 0 | 5 | 22 | 10 | 22 | 14 | 0 | 2 | 2 | 11 | 4.0334 | 292.4318 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 6 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCC6=CC=C(C=C6)CNC7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O |
2,393 | 11.432761 | 11.432761 | 0.171824 | -0.258697 | 0.422151 | 352.46 | 328.268 | 352.156912 | 132 | 0 | 0.307873 | -0.465111 | 0.465111 | 0.307873 | 1.5 | 2.166667 | 2.708333 | 32.116933 | 10.211315 | 2.130589 | -2.20555 | 2.194782 | -2.215548 | 7.840872 | -0.146712 | 2.527655 | 2.742668 | 631.74858 | 18.275656 | 14.444321 | 15.338748 | 11.256127 | 7.611118 | 8.058332 | 5.665307 | 6.205142 | 3.389454 | 3.936668 | 1.814349 | 2.034082 | -2.09 | 128,465.539941 | 19.955641 | 9.26539 | 5.841907 | 147.251782 | 15.37044 | 11.642267 | 0 | 6.410095 | 0 | 5.969305 | 9.589074 | 9.967957 | 0 | 12.628789 | 13.847474 | 13.847474 | 28.783293 | 19.069544 | 14.325937 | 30.826053 | 0 | 14.867867 | 5.917906 | 40.660527 | 12.340549 | 28.186875 | 0 | 0 | 5.733667 | 5.817863 | 0 | 12.628789 | 33.854149 | 20.870694 | 12.841643 | 38.579889 | 16.799019 | 0 | 0 | 0 | 98.41 | 0 | 9.589074 | 0 | 25.03885 | 40.638812 | 0 | 4.89991 | 33.891792 | 0 | 22.596746 | 10.47053 | 5.119376 | 4.406427 | 33.127948 | 0 | 7.169348 | 0.483134 | 0 | 2.728823 | 7.5205 | 0 | 0.5 | 24 | 2 | 7 | 0 | 0 | 0 | 0 | 1 | 1 | 7 | 2 | 8 | 8 | 0 | 0 | 0 | 1 | 2.07622 | 94.8884 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)S)C |
2,394 | 12.96719 | 12.96719 | 0.345856 | -0.3526 | 0.475209 | 412.493 | 388.301 | 412.189926 | 156 | 0 | 0.259139 | -0.360539 | 0.360539 | 0.259139 | 0.870968 | 1.548387 | 2.322581 | 16.172583 | 9.954798 | 2.34462 | -2.098806 | 2.377644 | -2.22304 | 6.503909 | -0.122339 | 3.40981 | 1.700897 | 1,356.382746 | 21.534805 | 17.605747 | 17.605747 | 15.041714 | 10.437663 | 10.437663 | 8.19133 | 8.19133 | 5.852037 | 5.852037 | 4.43577 | 4.43577 | -3.64 | 19,957,748.447349 | 19.331021 | 7.558237 | 3.251485 | 179.701904 | 14.450988 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 36.398202 | 39.193656 | 51.871196 | 11.146209 | 9.589074 | 44.766418 | 0 | 19.767777 | 0 | 12.965578 | 20.6401 | 72.051527 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 46.905448 | 16.133831 | 0 | 17.547725 | 60.924624 | 0 | 32.952059 | 0 | 70.13 | 0 | 9.589074 | 0 | 11.814359 | 11.146209 | 52.443087 | 0 | 0 | 54.858257 | 39.929488 | 0 | 2.184611 | 0 | 31.229609 | 4.420692 | 4.412245 | -0.698456 | 15.860324 | 4.821157 | 1.813547 | 4.122937 | 0.2 | 31 | 2 | 6 | 0 | 1 | 1 | 2 | 2 | 4 | 4 | 2 | 6 | 6 | 0 | 0 | 0 | 5 | 3.6415 | 123.3714 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 |
2,395 | 13.073834 | 13.073834 | 0.334527 | -0.343366 | 0.459582 | 438.531 | 412.323 | 438.205576 | 166 | 0 | 0.259139 | -0.360539 | 0.360539 | 0.259139 | 0.939394 | 1.666667 | 2.454545 | 16.172591 | 9.954794 | 2.346758 | -2.192095 | 2.380086 | -2.254738 | 6.503927 | -0.122339 | 3.57231 | 1.495439 | 1,440.889687 | 22.526369 | 18.597311 | 18.597311 | 16.114194 | 11.565145 | 11.565145 | 9.099835 | 9.099835 | 7.222434 | 7.222434 | 5.510592 | 5.510592 | -3.64 | 79,528,162.400357 | 20.001483 | 7.743533 | 3.209284 | 191.425957 | 14.450988 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 36.398202 | 44.987627 | 57.913037 | 11.146209 | 9.589074 | 44.766418 | 0 | 19.767777 | 0 | 31.849062 | 13.592428 | 72.051527 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 45.899617 | 16.133831 | 0 | 30.389368 | 60.924624 | 0 | 32.952059 | 0 | 70.13 | 0 | 9.589074 | 0 | 11.814359 | 17.18805 | 52.443087 | 12.841643 | 0 | 48.661413 | 39.078659 | 0 | 2.242806 | 0 | 31.720016 | 4.471267 | 4.496872 | -0.677893 | 16.583647 | 7.431237 | 2.034005 | 2.198042 | 0.259259 | 33 | 2 | 6 | 0 | 2 | 2 | 2 | 2 | 4 | 4 | 2 | 6 | 5 | 0 | 1 | 1 | 6 | 4.1741 | 130.4694 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCCC1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65 |
2,396 | 12.864545 | 12.864545 | 0.363881 | -0.36709 | 0.461857 | 384.439 | 364.279 | 384.158626 | 144 | 0 | 0.259139 | -0.360539 | 0.360539 | 0.259139 | 0.862069 | 1.551724 | 2.344828 | 16.172576 | 9.954798 | 2.344359 | -2.029297 | 2.377282 | -2.223005 | 6.503898 | -0.122338 | 3.392391 | 1.787577 | 1,308.9218 | 19.957455 | 15.735883 | 15.735883 | 14.185872 | 9.635256 | 9.635256 | 7.176729 | 7.176729 | 5.450834 | 5.450834 | 4.140118 | 4.140118 | -3.64 | 8,910,946.03547 | 17.457888 | 6.755226 | 2.684211 | 166.552076 | 15.284746 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 36.398202 | 25.098312 | 51.871196 | 11.146209 | 9.589074 | 44.766418 | 0 | 14.867867 | 5.733667 | 12.965578 | 6.544756 | 72.051527 | 0 | 0 | 11.050456 | 0 | 0 | 0 | 27.910194 | 16.133831 | 0 | 17.547725 | 60.924624 | 0 | 32.952059 | 0 | 92.91 | 0 | 9.589074 | 0 | 11.814359 | 17.690965 | 45.898331 | 0 | 6.196844 | 54.72778 | 14.867867 | 5.733667 | 2.104611 | 0 | 28.861134 | 4.350128 | 9.9682 | -0.730971 | 15.684555 | 4.589351 | 1.339658 | 0 | 0.130435 | 29 | 4 | 6 | 0 | 1 | 1 | 2 | 2 | 4 | 4 | 3 | 6 | 5 | 0 | 0 | 0 | 5 | 3.0386 | 113.8718 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN |
2,397 | 12.554573 | 12.554573 | 0.365709 | -0.365709 | 0.494386 | 327.343 | 314.239 | 327.100777 | 120 | 0 | 0.259139 | -0.360539 | 0.360539 | 0.259139 | 0.6 | 1.04 | 1.52 | 16.172559 | 9.95482 | 2.339632 | -2.025488 | 2.367757 | -2.222796 | 6.503679 | -0.122337 | 3.29573 | 1.850163 | 1,115.878149 | 16.965891 | 13.089999 | 13.089999 | 12.237183 | 7.967649 | 7.967649 | 6.029116 | 6.029116 | 4.648351 | 4.648351 | 3.525852 | 3.525852 | -3.6 | 1,364,593.891455 | 13.804055 | 4.945853 | 1.89318 | 141.907388 | 9.967957 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 36.398202 | 12.132734 | 45.32644 | 11.146209 | 9.589074 | 44.766418 | 0 | 15.284746 | 0 | 0 | 0 | 72.051527 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 21.782317 | 9.589074 | 0 | 11.126903 | 60.924624 | 0 | 32.952059 | 0 | 77.75 | 0 | 9.589074 | 0 | 11.814359 | 11.146209 | 32.932753 | 0 | 12.393687 | 48.530937 | 15.284746 | 0 | 0 | 0 | 31.449493 | 4.275962 | 4.142333 | -0.731418 | 15.460803 | 3.569494 | 0 | 0 | 0 | 25 | 3 | 5 | 0 | 1 | 1 | 2 | 2 | 4 | 2 | 3 | 5 | 2 | 0 | 0 | 0 | 5 | 3.2164 | 96.5611 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 |
2,398 | 12.922628 | 12.922628 | 0.277746 | -0.277746 | 0.547464 | 341.37 | 326.25 | 341.116427 | 126 | 0 | 0.261494 | -0.360539 | 0.360539 | 0.261494 | 0.692308 | 1.115385 | 1.576923 | 16.179176 | 9.95482 | 2.384772 | -2.057474 | 2.394123 | -2.261206 | 6.50093 | -0.133857 | 3.331529 | 1.862556 | 1,146.363402 | 17.836134 | 14.037213 | 14.037213 | 12.664704 | 8.362077 | 8.362077 | 6.41519 | 6.41519 | 5.004167 | 5.004167 | 3.697962 | 3.697962 | -3.6 | 2,121,377.905902 | 14.718641 | 5.196051 | 1.851236 | 148.482301 | 9.967957 | 0 | 0 | 0 | 11.814359 | 0 | 14.488984 | 0 | 0 | 0 | 36.398202 | 12.132734 | 52.374112 | 11.146209 | 9.589074 | 44.766418 | 0 | 14.867867 | 0 | 0 | 7.047672 | 72.051527 | 0 | 0 | 0 | 0 | 0 | 0 | 33.729898 | 9.589074 | 0 | 11.126903 | 60.924624 | 0 | 32.952059 | 0 | 68.96 | 0 | 9.589074 | 0 | 11.814359 | 11.146209 | 32.932753 | 11.947582 | 12.393687 | 48.530937 | 9.967957 | 0 | 0 | 0 | 33.422493 | 1.854243 | 4.261783 | -0.555492 | 15.545023 | 3.609494 | 0 | 1.529123 | 0.047619 | 26 | 2 | 5 | 0 | 1 | 1 | 2 | 2 | 4 | 2 | 2 | 5 | 2 | 0 | 0 | 0 | 5 | 3.5586 | 101.1884 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 |
2,399 | 13.065706 | 13.065706 | 0.335989 | -0.344454 | 0.408339 | 438.531 | 412.323 | 438.205576 | 166 | 0 | 0.259139 | -0.360539 | 0.360539 | 0.259139 | 0.878788 | 1.636364 | 2.454545 | 16.172588 | 9.954787 | 2.345743 | -2.231978 | 2.379032 | -2.341656 | 6.503927 | -0.122339 | 3.509175 | 1.480162 | 1,418.454732 | 22.363232 | 18.357204 | 18.357204 | 16.20351 | 11.685733 | 11.685733 | 8.970005 | 8.970005 | 6.978532 | 6.978532 | 5.343794 | 5.343794 | -3.64 | 87,969,238.445199 | 20.001483 | 8.048008 | 3.379599 | 191.215985 | 14.867867 | 0 | 0 | 0 | 11.814359 | 0 | 14.905863 | 0 | 0 | 0 | 42.819024 | 37.939955 | 57.913037 | 11.146209 | 9.589074 | 44.766418 | 0 | 20.184655 | 0 | 38.269884 | 6.544756 | 72.051527 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 33.952035 | 16.133831 | 0 | 36.810189 | 60.924624 | 0 | 32.952059 | 0 | 78.92 | 0 | 9.589074 | 0 | 11.814359 | 17.18805 | 52.443087 | 19.262465 | 0 | 48.661413 | 32.447866 | 0 | 2.23301 | 0 | 29.266421 | 8.085183 | 4.484222 | -0.680443 | 16.507616 | 8.650681 | 1.953311 | 0 | 0.259259 | 33 | 3 | 6 | 0 | 2 | 2 | 2 | 2 | 4 | 4 | 3 | 6 | 5 | 0 | 1 | 1 | 6 | 4.222 | 130.4591 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCNC(C1)CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65 |
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