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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,300 | 11.165775 | 11.165775 | 0.207144 | -0.369724 | 0.666269 | 288.475 | 256.219 | 288.245316 | 118 | 0 | 0.070087 | -0.389325 | 0.389325 | 0.070087 | 1.142857 | 2 | 2.809524 | 16.286631 | 9.502104 | 2.607977 | -2.553915 | 2.649711 | -2.518663 | 5.192053 | -0.118589 | 2.794053 | 1.636468 | 452.754767 | 14.664926 | 13.905033 | 13.905033 | 10.089265 | 9.502194 | 9.502194 | 8.669268 | 8.669268 | 8.284268 | 8.284268 | 6.9944 | 6.9944 | -0.3 | 105,497.870869 | 14.302307 | 4.84693 | 1.853793 | 129.754457 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.496599 | 93.294831 | 0 | 5.601051 | 5.106527 | 0 | 0 | 0 | 29.086615 | 83.656741 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 10.707578 | 0 | 29.086615 | 78.055691 | 11.649125 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 11.016041 | 0 | 36.513267 | 51.366573 | 0 | 5.573105 | 19.923495 | 0 | 0 | 0 | 0 | 11.165775 | 1.652099 | 3.564076 | 0 | 15.493864 | 4.624187 | 0 | 0.9 | 21 | 1 | 1 | 4 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 3 | 0 | 3 | 4 | 5.0903 | 86.9438 | 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 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O |
3,301 | 10.611409 | 10.611409 | 0.081973 | -0.538766 | 0.846859 | 313.397 | 290.213 | 313.167794 | 122 | 0 | 0.165498 | -0.489979 | 0.489979 | 0.165498 | 1.391304 | 2.26087 | 3.086957 | 16.537934 | 9.5311 | 2.637052 | -2.560207 | 2.619158 | -2.643151 | 5.617194 | -0.045343 | 2.898366 | 1.778266 | 700.100295 | 15.76722 | 13.658153 | 13.658153 | 11.163869 | 8.689627 | 8.689627 | 7.342133 | 7.342133 | 6.434236 | 6.434236 | 5.497164 | 5.497164 | -1.52 | 364,315.880704 | 13.876992 | 4.516795 | 1.535974 | 136.243881 | 19.480163 | 12.207933 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.218407 | 44.987627 | 22.938189 | 6.606882 | 14.580253 | 0 | 0 | 4.89991 | 5.917906 | 43.430145 | 20.19931 | 35.411677 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 48.455521 | 11.835812 | 5.917906 | 24.471462 | 24.284774 | 0 | 0 | 0 | 41.93 | 6.103966 | 5.106527 | 0 | 11.518957 | 18.566629 | 30.885423 | 11.126903 | 0 | 19.066124 | 24.089969 | 9.473726 | 12.18739 | 0 | 2.478577 | 10.611409 | 2.619373 | 2.142345 | 4.751215 | 5.556234 | 3.679565 | 2.223893 | 0.578947 | 23 | 1 | 4 | 2 | 2 | 4 | 1 | 0 | 1 | 4 | 1 | 4 | 2 | 0 | 1 | 1 | 5 | 1.8912 | 87.0808 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1 |
3,302 | 11.797174 | 11.797174 | 0.042876 | -0.738518 | 0.401563 | 384.516 | 352.26 | 384.23006 | 152 | 0 | 0.303673 | -0.458311 | 0.458311 | 0.303673 | 1.071429 | 1.857143 | 2.535714 | 16.556047 | 9.503456 | 2.638018 | -2.550263 | 2.652791 | -2.533635 | 5.672196 | -0.167234 | 2.928306 | 1.565372 | 746.194333 | 20.104084 | 17.331299 | 17.331299 | 13.293461 | 10.846258 | 10.846258 | 9.606 | 9.606 | 8.402157 | 8.402157 | 7.281675 | 7.281675 | -1.76 | 2,145,411.560117 | 19.551847 | 6.936157 | 2.895673 | 167.969352 | 9.473726 | 6.103966 | 5.601051 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 6.42335 | 18.417276 | 81.114217 | 19.262465 | 0 | 19.0628 | 11.938611 | 0 | 0 | 29.086615 | 83.842802 | 0 | 11.649125 | 0 | 12.343784 | 0 | 0 | 0 | 0 | 23.643628 | 19.0628 | 41.430399 | 72.137785 | 11.649125 | 0 | 0 | 0 | 52.6 | 5.601051 | 9.589074 | 0 | 23.457567 | 23.671624 | 44.945751 | 25.841401 | 0 | 0 | 18.920192 | 15.897076 | 11.277426 | 0 | 23.11984 | 0 | 0.644478 | 4.937461 | 0 | 16.453629 | 5.233833 | 0 | 0.75 | 28 | 0 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 0 | 4 | 2 | 3 | 0 | 3 | 4 | 4.4259 | 105.97 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C |
3,303 | 10.251875 | 10.251875 | 0.383488 | -5.197724 | 0.365583 | 206.027 | 197.963 | 205.974526 | 68 | 0 | 0.368632 | -0.367735 | 0.368632 | 0.367735 | 1 | 1.181818 | 1.181818 | 31.244089 | 10.852332 | 2.546591 | -2.2388 | 2.664163 | -2.231942 | 7.714592 | 0.145848 | 1.581285 | 5.079499 | 206.825129 | 9.5 | 5.446992 | 7.235846 | 4.5 | 2.335969 | 5.560693 | 2.058879 | 6.329422 | 1.103644 | 4.874144 | 0.169696 | 1.527267 | 0.26 | 88.551982 | 11.26 | 2.638565 | 2.099452 | 62.001243 | 24.680174 | 0 | 0 | 0 | 5.083228 | 15.191525 | 9.130097 | 0 | 0 | 0 | 0 | 6.923737 | 0 | 0 | 33.81027 | 15.191525 | 0 | 0 | 0 | 12.006965 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.191525 | 29.763401 | 9.130097 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 135.29 | 20.274752 | 9.130097 | 0 | 0 | 6.923737 | 0 | 0 | 0 | 0 | 0 | 24.680174 | 20.50375 | 0 | 32.999722 | 5.369599 | 0 | 0 | 0 | 0 | 0.383488 | -10.395448 | 1 | 11 | 5 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 5 | 9 | 2 | 0 | 0 | 0 | 0 | -0.9922 | 34.712 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(O)(P(=O)(O)O)P(=O)(O)O |
3,304 | 9.602454 | 9.602454 | 0.188008 | -0.549028 | 0.650079 | 181.235 | 166.115 | 181.110279 | 72 | 0 | 0.115449 | -0.507955 | 0.507955 | 0.115449 | 1.461538 | 2.230769 | 2.846154 | 16.26866 | 10.101918 | 2.055691 | -2.105305 | 2.166298 | -2.202152 | 5.281485 | 0.175022 | 2.139624 | 2.597151 | 262.856588 | 9.681798 | 7.695392 | 7.695392 | 6.236382 | 4.41431 | 4.41431 | 2.918462 | 2.918462 | 1.842671 | 1.842671 | 1.130973 | 1.130973 | -1.06 | 896.502519 | 10.023752 | 4.842715 | 3.046952 | 78.029501 | 15.529843 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.056471 | 24.240942 | 6.544756 | 6.103966 | 10.213055 | 0 | 0 | 5.316789 | 0 | 13.027704 | 13.089513 | 29.82892 | 0 | 5.749512 | 5.316789 | 0 | 5.749512 | 0 | 23.302568 | 0 | 0 | 18.591155 | 24.265468 | 0 | 0 | 0 | 52.49 | 6.103966 | 5.106527 | 0 | 5.749512 | 6.544756 | 12.108208 | 0 | 24.265468 | 6.923737 | 5.316789 | 5.106527 | 0 | 0 | 0 | 21.792631 | 0.736991 | 0.188008 | 6.673646 | -0.549028 | 3.324419 | 0 | 0.4 | 13 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 3 | 3 | 4 | 0 | 0 | 0 | 1 | 1.0351 | 51.6103 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCNCC(C1=CC(=CC=C1)O)O |
3,305 | 6.422343 | 6.422343 | 0.504221 | 0.504221 | 0.699972 | 342.855 | 327.735 | 342.070595 | 116 | 0 | 0.159513 | -0.27582 | 0.27582 | 0.159513 | 1.217391 | 2.043478 | 2.826087 | 35.495692 | 10.034376 | 2.244787 | -2.081755 | 2.339672 | -2.05335 | 7.145879 | 0.869423 | 3.090327 | 1.991488 | 922.573864 | 15.974327 | 12.876032 | 14.448458 | 11.185872 | 7.524013 | 8.718474 | 5.428626 | 6.951026 | 3.969618 | 5.563758 | 2.832563 | 4.221593 | -1.98 | 330,544.414298 | 14.602084 | 5.582101 | 2.312566 | 143.030304 | 0 | 17.370243 | 5.824404 | 0 | 0 | 0 | 9.559504 | 0 | 0 | 21.534149 | 36.723778 | 25.477293 | 21.026683 | 5.711685 | 0 | 28.649411 | 0 | 14.764463 | 4.992405 | 26.813052 | 0 | 63.007328 | 0 | 5.001082 | 0 | 0 | 0 | 22.937726 | 20.476148 | 12.965578 | 6.923737 | 34.576596 | 35.32424 | 5.022633 | 5.001082 | 0 | 43.07 | 0 | 0 | 0 | 0 | 6.544756 | 44.931934 | 4.877147 | 11.336786 | 31.189205 | 27.754568 | 16.593345 | 2.117564 | 8.195802 | 6.12893 | 10.346995 | 3.014153 | 1.760804 | 10.076885 | 0.990055 | 4.64659 | 0 | 0.235294 | 23 | 0 | 4 | 0 | 1 | 1 | 1 | 2 | 3 | 5 | 0 | 6 | 2 | 0 | 0 | 0 | 4 | 4.20402 | 94.146 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C |
3,306 | 11.285827 | 11.285827 | 0.004742 | -0.820305 | 0.905784 | 287.359 | 266.191 | 287.152144 | 112 | 0 | 0.306202 | -0.481141 | 0.481141 | 0.306202 | 1.428571 | 2.238095 | 2.904762 | 16.503832 | 9.859748 | 2.40396 | -2.351145 | 2.415403 | -2.368594 | 5.879742 | -0.148262 | 2.865395 | 2.236501 | 688.645203 | 15.035169 | 12.531295 | 12.531295 | 10.109321 | 7.596528 | 7.596528 | 5.688625 | 5.688625 | 4.602479 | 4.602479 | 3.485702 | 3.485702 | -1.81 | 82,265.476732 | 14.140946 | 5.187314 | 2.141048 | 123.670177 | 14.827369 | 5.601051 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 32.046576 | 30.389368 | 10.902925 | 18.721632 | 14.637928 | 16.87223 | 0 | 4.983979 | 0 | 45.131812 | 6.606882 | 35.019932 | 0 | 0 | 0 | 0 | 0 | 0 | 22.666693 | 27.974094 | 0 | 43.509949 | 18.199101 | 0 | 10.902925 | 0 | 62.32 | 11.570356 | 9.901065 | 0 | 6.420822 | 13.027704 | 24.052272 | 16.513127 | 0 | 6.923737 | 30.106817 | 4.736863 | 5.943025 | 0 | 14.780271 | 10.487763 | 3.883182 | -0.820305 | 6.321298 | 2.449282 | 4.705483 | 0 | 0.470588 | 21 | 2 | 4 | 0 | 1 | 1 | 1 | 1 | 2 | 2 | 2 | 4 | 4 | 0 | 0 | 0 | 3 | 3.383 | 81.5545 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O |
3,307 | 12.593174 | 12.593174 | 0.090987 | -0.125398 | 0.78537 | 379.504 | 350.272 | 379.225977 | 148 | 0 | 0.255675 | -0.492262 | 0.492262 | 0.255675 | 1.035714 | 1.785714 | 2.535714 | 16.477633 | 10.091899 | 2.347094 | -2.262527 | 2.338101 | -2.328169 | 5.990594 | 0.075306 | 3.0125 | 1.354897 | 799.749664 | 19.346724 | 16.56393 | 16.56393 | 13.758351 | 10.376815 | 10.376815 | 7.500432 | 7.500432 | 5.681637 | 5.681637 | 4.132778 | 4.132778 | -2.53 | 4,175,228.258771 | 18.815768 | 8.652187 | 3.993967 | 166.835795 | 14.953561 | 18.522169 | 0 | 0 | 5.90718 | 0 | 9.694447 | 0 | 0 | 0 | 24.619923 | 63.186729 | 29.903802 | 0 | 9.5314 | 11.594566 | 0 | 9.799819 | 0 | 32.351978 | 38.102696 | 59.65784 | 0 | 5.749512 | 10.053652 | 5.687386 | 5.749512 | 0 | 48.492907 | 0 | 0 | 48.273418 | 48.530937 | 0 | 0 | 0 | 44.81 | 0 | 4.794537 | 0 | 12.072955 | 6.544756 | 35.715439 | 32.351978 | 0 | 60.354583 | 10.216698 | 4.736863 | 5.915353 | 0 | 16.941394 | 3.5048 | 2.812091 | 0.977844 | 15.87707 | 3.849036 | 6.78908 | 0 | 0.434783 | 28 | 1 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 1 | 5 | 7 | 0 | 1 | 1 | 4 | 4.1377 | 111.7442 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN1C(C2=CC=CC=C2C1=O)NC3=CC=C(C=C3)OCCN4CCCCC4 |
3,308 | 13.385114 | 13.385114 | 0.030064 | -1.43627 | 0.429829 | 588.562 | 556.306 | 588.184291 | 226 | 0 | 0.30994 | -0.501699 | 0.501699 | 0.30994 | 0.880952 | 1.571429 | 2.261905 | 16.754316 | 9.657683 | 2.55673 | -2.473103 | 2.56624 | -2.628381 | 5.786322 | -0.364154 | 3.611671 | 1.318237 | 1,352.53256 | 29.283364 | 23.128348 | 23.128348 | 20.282427 | 13.777144 | 13.777144 | 10.988222 | 10.988222 | 8.745948 | 8.745948 | 6.735401 | 6.735401 | -3.33 | 5,287,664,732.043723 | 27.500052 | 10.435802 | 4.258657 | 240.229488 | 57.951349 | 24.415866 | 35.578101 | 12.542454 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 0 | 47.87956 | 11.835812 | 39.455231 | 62.745886 | 5.969305 | 0 | 0 | 11.835812 | 55.941529 | 34.226301 | 40.955823 | 0 | 28.747559 | 18.947452 | 0 | 28.747559 | 0 | 92.511108 | 28.478852 | 11.835812 | 35.635964 | 24.265468 | 0 | 0 | 0 | 160.83 | 66.822909 | 20.114119 | 0 | 37.255242 | 28.189378 | 0 | 14.219595 | 31.189205 | 0 | 0 | 42.631767 | 51.526191 | 0 | 13.385114 | 32.515427 | 2.013676 | -1.024854 | 6.926914 | -6.797222 | 1.928629 | 2.859459 | 0.551724 | 42 | 3 | 13 | 1 | 4 | 5 | 2 | 0 | 2 | 13 | 3 | 13 | 5 | 0 | 3 | 3 | 7 | 1.3386 | 138.3454 | 0 | 2 | 2 | 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 | 4 | 0 | 0 | 0 | 1 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O |
3,309 | 12.23823 | 12.23823 | 0.349314 | -4.313534 | 0.643093 | 248.273 | 237.185 | 248.059504 | 88 | 0 | 0.415912 | -0.378227 | 0.415912 | 0.378227 | 1.3125 | 1.875 | 2.3125 | 32.166576 | 10.179295 | 2.293503 | -2.055637 | 2.298816 | -2.059358 | 8.132971 | -0.137118 | 2.169886 | 2.834827 | 370.645686 | 12.181798 | 8.583213 | 9.39971 | 7.43087 | 4.574109 | 5.559707 | 2.927687 | 4.211989 | 1.726145 | 2.401873 | 1.032346 | 1.498071 | -1.17 | 2,725.376867 | 12.897431 | 5.24683 | 3.767807 | 95.746101 | 5.733667 | 0 | 5.167652 | 0 | 0 | 6.176299 | 0 | 4.992405 | 13.171245 | 0 | 18.685622 | 30.018322 | 0 | 11.250838 | 13.171245 | 22.616923 | 0 | 0 | 10.726072 | 13.100036 | 5.752854 | 29.82892 | 0 | 0 | 5.733667 | 18.858631 | 0 | 11.761885 | 10.920505 | 6.176299 | 0 | 12.487189 | 29.257873 | 0 | 0 | 0 | 38.38 | 11.73975 | 13.171245 | 0 | 0 | 10.855038 | 17.885588 | 23.894619 | 0 | 6.923737 | 4.992405 | 5.733667 | 36.71469 | 1.341389 | 3.961979 | 0.349314 | 5.266575 | 0.773778 | 4.572677 | -4.313534 | 1.916466 | 0 | 0.3 | 16 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 6 | 2 | 0 | 0 | 0 | 1 | 3.4047 | 60.8584 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCSC(=NC1=CC=C(C=C1)C(F)(F)F)N |
3,310 | 11.378856 | 11.378856 | 0.309191 | -0.309191 | 0.360702 | 354.49 | 324.25 | 354.219495 | 140 | 0 | 0.330498 | -0.496468 | 0.496468 | 0.330498 | 1.076923 | 1.769231 | 2.384615 | 16.531508 | 9.963006 | 2.077498 | -2.131236 | 2.280325 | -1.991643 | 5.827567 | -0.136767 | 2.575997 | 2.89164 | 762.147877 | 19.68987 | 16.973304 | 16.973304 | 12.294131 | 8.825804 | 8.825804 | 6.302937 | 6.302937 | 4.191703 | 4.191703 | 2.573605 | 2.573605 | -2.55 | 337,514.845046 | 21.492644 | 10.443105 | 6.396027 | 157.265619 | 9.473726 | 5.749512 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 35.953205 | 75.435701 | 6.07602 | 13.71668 | 14.268263 | 12.045325 | 0 | 0 | 0 | 41.542423 | 13.71668 | 69.846483 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 19.685985 | 9.5314 | 20.771212 | 43.025018 | 47.592677 | 0 | 6.07602 | 0 | 35.53 | 0 | 4.794537 | 0 | 5.969305 | 6.606882 | 16.895721 | 28.329826 | 14.033535 | 32.075535 | 38.989619 | 9.473726 | 10.313875 | 0 | 11.378856 | 0 | 6.788184 | 0.617854 | 2.073904 | 11.561496 | 12.396458 | 1.702705 | 0.347826 | 26 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 3 | 7 | 0 | 0 | 0 | 1 | 5.64556 | 109.526 | 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 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C |
3,311 | 12.13453 | 12.13453 | 0.111479 | -1.20959 | 0.869489 | 291.391 | 266.191 | 291.183444 | 116 | 0 | 0.339482 | -0.458542 | 0.458542 | 0.339482 | 1.380952 | 2 | 2.619048 | 16.556914 | 9.854866 | 2.390684 | -2.472387 | 2.318524 | -2.559532 | 5.759758 | -0.167567 | 2.480436 | 2.001918 | 486.068405 | 15.620956 | 13.243939 | 13.243939 | 9.826204 | 7.491688 | 7.491688 | 6.491176 | 6.491176 | 4.750529 | 4.750529 | 2.856155 | 2.856155 | -1.39 | 43,358.025586 | 15.988744 | 6.1594 | 3.444182 | 126.26907 | 9.84339 | 6.103966 | 6.103966 | 0 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 0 | 30.331835 | 46.223978 | 11.580766 | 0 | 14.637928 | 5.969305 | 0 | 4.89991 | 0 | 57.401554 | 7.047672 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 40.708147 | 9.5314 | 0 | 45.280273 | 30.331835 | 0 | 0 | 0 | 49.77 | 12.073272 | 9.901065 | 0 | 17.684732 | 5.563451 | 12.841643 | 0 | 24.265468 | 6.066367 | 32.718793 | 4.736863 | 5.552927 | 0 | 14.37396 | 10.086373 | 0.680596 | -0.563744 | 9.037785 | 0.408733 | 6.452847 | 2.053856 | 0.588235 | 21 | 1 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 1 | 4 | 3 | 0 | 1 | 1 | 2 | 2.5245 | 81.8198 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O |
3,312 | 9.25235 | 9.25235 | 0.171585 | 0.171585 | 0.69328 | 164.204 | 152.108 | 164.08373 | 64 | 0 | 0.16026 | -0.504255 | 0.504255 | 0.16026 | 1.583333 | 2.333333 | 2.916667 | 16.473995 | 10.128914 | 1.998527 | -2.038017 | 2.257575 | -1.860753 | 5.416095 | 0.372815 | 2.086592 | 2.95956 | 279.16711 | 8.974691 | 7.079077 | 7.079077 | 5.774387 | 3.744063 | 3.744063 | 2.499 | 2.499 | 1.624173 | 1.624173 | 1.015673 | 1.015673 | -1.44 | 552.946875 | 8.654697 | 3.809658 | 1.784008 | 72.109348 | 9.84339 | 0 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 6.578936 | 12.142387 | 24.117007 | 0 | 7.109798 | 9.84339 | 0 | 0 | 0 | 0 | 6.420822 | 7.109798 | 36.417508 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 12.216325 | 6.420822 | 0 | 5.563451 | 30.854057 | 0 | 0 | 0 | 29.46 | 0 | 5.106527 | 0 | 5.749512 | 5.749512 | 11.984273 | 7.109798 | 12.132734 | 12.142387 | 6.578936 | 4.736863 | 4.947658 | 0 | 0 | 9.25235 | 1.083009 | 0.680243 | 5.272037 | 2.599664 | 3.630572 | 1.534468 | 0.2 | 12 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 3 | 0 | 0 | 0 | 1 | 2.1293 | 48.5598 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC1=C(C=CC(=C1)CC=C)O |
3,313 | 12.004127 | 12.004127 | 0.261097 | -5.09726 | 0.042682 | 872.894 | 844.67 | 872.054634 | 302 | 0 | 0.296145 | -0.504886 | 0.504886 | 0.296145 | 0.431034 | 0.724138 | 1.017241 | 32.244173 | 10.000101 | 2.280728 | -2.12929 | 2.453972 | -2.079382 | 7.870517 | 0.47582 | 3.094444 | 1.301273 | 3,079.534736 | 42.860714 | 29.454019 | 32.720006 | 26.783768 | 15.901253 | 21.661507 | 12.587537 | 18.147373 | 8.807634 | 12.381943 | 6.036808 | 8.909087 | -6.12 | 1,399,919,185,138.4043 | 41.512128 | 14.363287 | 7.765804 | 328.372248 | 21.68039 | 30.956706 | 11.499024 | 0 | 40.472507 | 0 | 18.210999 | 0 | 43.899688 | 10.2285 | 24.265468 | 84.632217 | 10.772448 | 33.521994 | 62.095242 | 96.141722 | 0 | 0 | 20.457001 | 33.429408 | 11.467335 | 83.923308 | 0 | 22.625927 | 11.467335 | 34.124318 | 11.499024 | 0 | 62.095242 | 40.472507 | 13.847474 | 11.126903 | 112.835339 | 0 | 32.6718 | 0 | 359.42 | 93.700686 | 62.095242 | 0 | 22.147221 | 45.761313 | 24.265468 | 0 | 50.245677 | 0 | 20.457001 | 11.467335 | 134.175207 | 0 | -4.005681 | 36.521011 | 13.151381 | -1.567277 | 15.595441 | 0 | 3.422517 | -20.292599 | 0.058824 | 58 | 10 | 20 | 0 | 0 | 0 | 6 | 0 | 6 | 16 | 8 | 24 | 9 | 0 | 0 | 0 | 6 | 6.67004 | 209.0128 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 2 | 0 | 6 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O |
3,314 | 11.099165 | 11.099165 | 0.440594 | -0.440594 | 0.719634 | 221.3 | 202.148 | 221.141579 | 88 | 0 | 0.251962 | -0.492758 | 0.492758 | 0.251962 | 1.25 | 2 | 2.6875 | 16.477524 | 10.162149 | 2.067943 | -2.083248 | 2.170776 | -2.127678 | 5.950505 | 0.099601 | 2.289669 | 2.437457 | 336.459408 | 11.803119 | 9.738782 | 9.738782 | 7.753219 | 5.770056 | 5.770056 | 3.769532 | 3.769532 | 2.407975 | 2.407975 | 1.507031 | 1.507031 | -1.51 | 4,132.852712 | 12.559013 | 6.879505 | 3.927522 | 96.600956 | 10.47053 | 5.749512 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 38.318936 | 18.553556 | 0 | 12.170333 | 9.5314 | 5.90718 | 0 | 0 | 5.733667 | 32.607024 | 6.606882 | 29.82892 | 0 | 5.749512 | 10.47053 | 0 | 5.749512 | 0 | 12.514062 | 0 | 0 | 42.965012 | 24.265468 | 0 | 0 | 0 | 52.32 | 5.90718 | 4.794537 | 0 | 0 | 17.919845 | 12.841643 | 12.841643 | 18.199101 | 6.066367 | 6.923737 | 10.47053 | 5.544177 | 0 | 11.099165 | 0 | 5.704042 | 0.148756 | 7.084798 | 4.606025 | 2.813036 | 0 | 0.461538 | 16 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 7 | 0 | 0 | 0 | 1 | 2.7446 | 64.5969 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | CCCCCCOC1=CC=CC=C1C(=O)N |
3,315 | 13.006688 | 13.006688 | 0.011037 | -1.776233 | 0.200533 | 498.66 | 456.324 | 498.298139 | 198 | 0 | 0.309722 | -0.457886 | 0.457886 | 0.309722 | 1.194444 | 1.888889 | 2.555556 | 16.563937 | 9.596494 | 2.826596 | -2.500958 | 2.761662 | -2.607071 | 6.044449 | -0.186347 | 3.220898 | 1.606087 | 1,034.039336 | 26.518297 | 22.289636 | 22.289636 | 16.895902 | 13.416308 | 13.416308 | 12.024364 | 12.024364 | 9.562919 | 9.562919 | 7.582119 | 7.582119 | -2.02 | 68,741,698.205342 | 27.026566 | 9.375505 | 3.876649 | 214.360126 | 20.056445 | 11.202102 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 76.992713 | 36.829496 | 29.58953 | 18.628754 | 29.64552 | 11.75255 | 0 | 0 | 29.086615 | 89.946768 | 6.606882 | 47.60233 | 0 | 0 | 0 | 0 | 0 | 0 | 50.482167 | 14.325937 | 29.086615 | 73.143616 | 47.60233 | 0 | 0 | 0 | 104.06 | 34.053955 | 24.908657 | 0 | 43.036888 | 17.567031 | 19.262465 | 0 | 12.999757 | 31.227818 | 26.847232 | 4.736863 | 6.204135 | 0 | 25.917682 | 33.973889 | -3.355845 | -2.498397 | 0 | 15.217262 | 9.541274 | 0 | 0.666667 | 36 | 3 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 3 | 6 | 8 | 2 | 0 | 2 | 4 | 4.2029 | 137.7264 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCCCC=CC=CCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C |
3,316 | 11.986917 | 11.986917 | 0.05691 | -0.504332 | 0.247208 | 363.561 | 325.257 | 363.293743 | 148 | 0 | 0.222429 | -0.353248 | 0.353248 | 0.222429 | 0.884615 | 1.423077 | 1.961538 | 19.141205 | 10.044719 | 2.09854 | -2.088931 | 2.06425 | -2.301995 | 5.776558 | -0.124204 | 2.650158 | 3.578155 | 437.488772 | 19.296836 | 16.76054 | 16.76054 | 12.718744 | 10.155639 | 10.155639 | 6.546914 | 6.546914 | 4.06516 | 4.06516 | 2.382939 | 2.382939 | -1.64 | 432,513.744444 | 24.36 | 19.681667 | 17.191736 | 159.886485 | 5.316789 | 6.674591 | 0 | 5.90718 | 0 | 0 | 4.794537 | 4.390415 | 0 | 0 | 75.297278 | 44.945751 | 12.462662 | 0 | 9.184952 | 5.90718 | 0 | 5.316789 | 5.917906 | 71.634869 | 13.219347 | 48.608161 | 0 | 0 | 5.316789 | 4.390415 | 0 | 0 | 19.126527 | 4.794537 | 5.917906 | 71.634869 | 48.608161 | 0 | 0 | 0 | 29.1 | 6.674591 | 9.184952 | 0 | 18.369842 | 0 | 32.104108 | 25.683286 | 0 | 6.923737 | 60.848687 | 0 | 11.986917 | 0 | 11.569688 | 2.576888 | 0 | -0.119342 | 0 | 27.257312 | 3.728538 | 0 | 0.608696 | 26 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 16 | 0 | 0 | 0 | 0 | 6.4638 | 111.9357 | 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 | 1 | 8 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)NCCF |
3,317 | 14.180148 | 14.180148 | 0 | -1.440023 | 0.124559 | 904.576 | 855.184 | 903.271104 | 335 | 1 | 3 | -0.663986 | 3 | 0.663986 | 0.870968 | 1.516129 | 2.129032 | null | null | null | null | null | null | null | null | 3.83256 | 0.000006 | 2,232.475185 | 44.343842 | 34.125434 | 35.113046 | 28.656067 | 20.518992 | 20.518992 | 17.849539 | 17.849539 | 14.220656 | 14.220656 | 11.512386 | 11.512386 | -5.356494 | 11,498,526,163,625.62 | 46.153479 | 17.07476 | 8.180386 | 365.289069 | 52.200649 | 0 | 5.783245 | 11.814359 | 0 | 46.33795 | 43.348702 | 0 | 5.697039 | 29.202756 | 24.974377 | 78.847509 | 49.651605 | 18.883484 | 80.380358 | 58.72892 | 0 | 10.300767 | 45.227677 | 121.485519 | 0 | 50.618435 | 0 | 0 | 16.034435 | 0 | 0 | 0 | 96.434995 | 74.110186 | 34.501605 | 106.991271 | 22.462503 | 0 | 16.206682 | 0 | 330.42 | 113.047563 | 63.888934 | 0 | 121.382681 | 16.838588 | 0 | 0 | 12.999757 | 6.923737 | 5.316789 | 26.343628 | 0 | 0 | 112.081617 | 63.315493 | 4.032564 | -10.487177 | -1.687757 | -0.908831 | 3.570757 | 0 | 0.595238 | 62 | 8 | 19 | 1 | 5 | 6 | 0 | 1 | 1 | 9 | 7 | 20 | 15 | 0 | 3 | 3 | 7 | 2.9294 | 211.8211 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 5 | 5 | 8 | 3 | 0 | 0 | 1 | 4 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CC(=O)NC13CC4C(C(C(=N4)CC5=C(C6=C([N-]5)C(=C7C(C(C(=CC(C2CCC(=O)O)[N-]3)[N-]7)CC(=O)O)CCC(=O)O)C(=O)CC6)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni+3] |
3,318 | 14.226321 | 14.226321 | 0.032832 | -1.293322 | 0.12018 | 848.907 | 796.491 | 848.359236 | 328 | 0 | 0.307396 | -0.48123 | 0.48123 | 0.307396 | 0.852459 | 1.508197 | 2.131148 | 16.377761 | 9.630355 | 2.669105 | -2.423792 | 2.580808 | -2.596689 | 6.227754 | -0.138809 | 3.83256 | 1.533072 | 2,225.089991 | 44.343842 | 33.967565 | 33.967565 | 28.656067 | 20.681434 | 20.681434 | 18.088581 | 18.088581 | 14.515931 | 14.515931 | 11.852902 | 11.852902 | -5.85 | 11,498,526,163,625.62 | 43.246356 | 15.879045 | 7.716233 | 349.242316 | 46.88386 | 0 | 5.783245 | 11.814359 | 0 | 29.846526 | 48.665491 | 0 | 0 | 0 | 13.847474 | 54.722022 | 102.873898 | 35.813377 | 63.888934 | 58.72892 | 0 | 20.934344 | 45.227677 | 121.485519 | 0 | 39.984858 | 0 | 0 | 21.684033 | 0 | 0 | 0 | 101.418973 | 57.618762 | 34.501605 | 106.991271 | 22.462503 | 0 | 5.573105 | 0 | 327.97 | 100.843496 | 63.888934 | 0 | 100.010428 | 33.923483 | 0 | 0 | 12.999757 | 6.923737 | 20.934344 | 10.726072 | 0 | 0 | 110.741557 | 60.246856 | 5.295056 | -9.909507 | -1.470743 | -0.132856 | 3.646304 | 0 | 0.595238 | 61 | 11 | 19 | 1 | 5 | 6 | 0 | 1 | 1 | 11 | 10 | 19 | 15 | 0 | 3 | 3 | 7 | 1.7346 | 212.4052 | 5 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 5 | 5 | 8 | 3 | 0 | 0 | 1 | 1 | 4 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CC(=O)NC13CC4C(C(C(=N4)CC5=C(C6=C(N5)C(=C7C(C(C(=CC(C2CCC(=O)O)N3)N7)CC(=O)O)CCC(=O)O)C(=O)CC6)CC(=O)O)(C)CC(=O)N)CCC(=O)O |
3,319 | 9.50151 | 9.50151 | 0.786282 | -0.856384 | 0.400102 | 260.377 | 236.185 | 260.17763 | 104 | 0 | 0.13389 | -0.376687 | 0.376687 | 0.13389 | 1 | 1.631579 | 2.263158 | 16.266419 | 10.111799 | 1.905378 | -1.965031 | 2.0493 | -1.966747 | 5.305095 | 0.279541 | 2.419041 | 3.777316 | 373.53692 | 14.347089 | 11.730926 | 11.730926 | 9.201907 | 6.867351 | 6.867351 | 4.295093 | 4.295093 | 2.518582 | 2.518582 | 1.417957 | 1.417957 | -1.48 | 13,326.499527 | 17.52 | 12.96359 | 12.762131 | 116.786037 | 10.213055 | 12.207933 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 63.178868 | 30.758532 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 57.6566 | 0 | 24.806996 | 0 | 23.681737 | 0 | 0 | 0 | 0 | 22.420988 | 0 | 23.681737 | 45.448667 | 24.806996 | 0 | 0 | 0 | 40.46 | 12.207933 | 5.106527 | 0 | 0 | 0 | 12.841643 | 31.759307 | 6.07602 | 6.07602 | 37.18441 | 5.106527 | 0 | 0 | 0 | 18.550755 | 0 | 9.999802 | 0 | 10.526132 | 5.589978 | 0 | 0.529412 | 19 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 8 | 0 | 0 | 0 | 0 | 2.8177 | 80.2786 | 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 | 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 | 4 | 0 | CCCCCCCC=CC(C#CC#CC(C=C)O)O |
3,320 | 9.045843 | 9.045843 | 0.729985 | -0.765775 | 0.390506 | 244.378 | 220.186 | 244.182715 | 98 | 0 | 0.133629 | -0.376687 | 0.376687 | 0.133629 | 1.111111 | 1.888889 | 2.611111 | 16.264455 | 10.114889 | 1.856419 | -1.948689 | 2.047728 | -1.93893 | 5.287193 | 0.280947 | 2.393405 | 3.498064 | 343.277057 | 13.476845 | 11.413469 | 11.413469 | 8.80806 | 6.748946 | 6.748946 | 4.130071 | 4.130071 | 2.455125 | 2.455125 | 1.390029 | 1.390029 | -1.44 | 9,104.514234 | 16.56 | 13.624267 | 12.628681 | 111.991803 | 5.106527 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 69.254888 | 24.682512 | 6.420822 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 57.973455 | 0 | 24.806996 | 0 | 23.681737 | 0 | 0 | 0 | 0 | 11.210494 | 0 | 23.681737 | 51.869489 | 24.806996 | 0 | 0 | 0 | 20.23 | 6.103966 | 0 | 0 | 0 | 0 | 12.841643 | 38.180128 | 0 | 0 | 49.33645 | 5.106527 | 0 | 0 | 0 | 9.045843 | 0 | 10.767395 | 0 | 13.364293 | 5.655802 | 0 | 0.529412 | 18 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 8 | 0 | 0 | 0 | 0 | 3.8469 | 78.8888 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | CCCCCCCC=CCC#CC#CC(C=C)O |
3,321 | 13.011064 | 13.011064 | 0.077001 | -5.771605 | 0.335502 | 524.586 | 486.282 | 524.272514 | 206 | 0 | 0.425758 | -0.39267 | 0.425758 | 0.39267 | 1.083333 | 1.722222 | 2.333333 | 19.4252 | 9.604085 | 2.692272 | -2.443077 | 2.597884 | -2.562991 | 5.383344 | -0.369819 | 3.105985 | 1.691358 | 859.715216 | 27.104084 | 20.929054 | 20.929054 | 16.509674 | 12.817222 | 12.817222 | 11.389279 | 11.389279 | 9.124942 | 9.124942 | 7.004481 | 7.004481 | -1.32 | 37,722,615.612982 | 29.23914 | 10.446143 | 5.578124 | 208.517357 | 15.319582 | 0 | 0 | 0 | 5.601051 | 12.352597 | 0 | 0 | 26.34249 | 0 | 44.572376 | 85.681491 | 6.420822 | 12.207933 | 41.662072 | 0 | 0 | 0 | 23.168709 | 108.217271 | 0 | 35.450289 | 0 | 0 | 0 | 26.34249 | 0 | 0 | 45.481163 | 0 | 23.168709 | 78.055691 | 35.450289 | 0 | 0 | 0 | 60.69 | 36.582402 | 41.662072 | 0 | 42.431173 | 11.993926 | 37.677213 | 5.573105 | 0 | 12.999757 | 19.578693 | 0 | 78.066386 | 0 | 0 | 29.543037 | -2.079736 | 0.354985 | 0 | -5.244392 | 8.026387 | 0 | 0.777778 | 36 | 3 | 3 | 3 | 0 | 3 | 0 | 0 | 0 | 3 | 3 | 9 | 6 | 3 | 0 | 3 | 3 | 6.7895 | 124.8004 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CCCC(C(F)(F)F)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
3,322 | 10.955526 | 10.955526 | 0.111635 | -0.369055 | 0.733115 | 321.337 | 302.185 | 321.143704 | 124 | 0 | 0.302135 | -0.465443 | 0.465443 | 0.302135 | 1.217391 | 1.869565 | 2.478261 | 16.544996 | 10.086985 | 2.142666 | -2.162545 | 2.133796 | -2.207812 | 5.700791 | -0.145911 | 2.880019 | 2.010437 | 681.532496 | 16.819626 | 13.059676 | 13.059676 | 10.952397 | 7.1548 | 7.1548 | 5.134884 | 5.134884 | 3.199761 | 3.199761 | 2.03915 | 2.03915 | -2.71 | 144,286.080163 | 16.656938 | 7.521785 | 4.904415 | 132.365648 | 19.774493 | 5.516701 | 5.647177 | 5.948339 | 0 | 11.938611 | 9.589074 | 9.967957 | 4.983979 | 0 | 0 | 6.420822 | 26.310137 | 25.737928 | 19.0628 | 29.050828 | 0 | 19.519035 | 5.917906 | 26.813052 | 18.947431 | 12.524164 | 0 | 0 | 5.733667 | 5.948339 | 0 | 0 | 44.67141 | 25.607557 | 5.917906 | 20.268296 | 12.524164 | 0 | 11.163878 | 0 | 122.22 | 0 | 9.589074 | 0 | 37.01862 | 24.129456 | 0 | 13.847474 | 12.524164 | 4.5671 | 14.951936 | 15.207393 | 11.859383 | 0 | 34.156695 | 0 | 6.875802 | -0.67324 | 0 | 3.826198 | 3.62183 | 0 | 0.5 | 23 | 2 | 9 | 0 | 0 | 0 | 0 | 2 | 2 | 9 | 1 | 9 | 7 | 0 | 0 | 0 | 2 | 0.541 | 81.1084 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C |
3,323 | 10.648671 | 10.648671 | 0.014378 | -3.916263 | 0.286612 | 337.456 | 322.336 | 337.044936 | 112 | 0 | 0.318367 | -0.386402 | 0.386402 | 0.318367 | 1.4 | 2.1 | 2.7 | 32.23843 | 10.459002 | 2.03507 | -1.991233 | 2.214128 | -2.213588 | 7.980681 | 0.599311 | 2.684805 | 2.366985 | 603.341617 | 15.173362 | 10.390954 | 12.840444 | 9.259839 | 5.248628 | 8.786201 | 3.558269 | 6.712511 | 1.761346 | 4.026345 | 1.08692 | 3.170968 | -1.37 | 18,919.819448 | 16.683677 | 7.422319 | 7.275834 | 124.285596 | 17.201002 | 5.83562 | 5.959555 | 5.131558 | 0 | 10.209329 | 0 | 10.122952 | 25.172087 | 15.734497 | 0 | 0 | 23.306592 | 5.693928 | 8.417797 | 50.234733 | 0 | 4.983979 | 31.730092 | 12.173675 | 5.752854 | 11.073991 | 0 | 0 | 22.339976 | 5.131558 | 0 | 23.098671 | 30.949803 | 15.962183 | 0 | 12.11475 | 14.770178 | 0 | 0 | 0 | 175.83 | 10.209329 | 8.417797 | 0 | 11.795174 | 23.058087 | 5.693928 | 23.098671 | 0 | 5.380063 | 14.374094 | 22.339976 | 24.459977 | 2.863503 | 8.02684 | 7.0706 | 16.735598 | 1.184356 | 0 | 0.325389 | 0 | -3.916263 | 0.375 | 20 | 8 | 9 | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 4 | 12 | 7 | 0 | 0 | 0 | 1 | -0.768 | 83.0924 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 1 | 0 | C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N |
3,324 | 13.218482 | 13.218482 | 0.085937 | 0.085937 | 0.61224 | 377.532 | 346.284 | 377.246713 | 148 | 0 | 0.274664 | -0.297545 | 0.297545 | 0.274664 | 0.928571 | 1.5 | 2.071429 | 16.143478 | 10.020646 | 2.230063 | -2.256991 | 2.207345 | -2.31437 | 5.343548 | 0.239899 | 2.927102 | 1.915985 | 954.765383 | 20.258784 | 17.592306 | 17.592306 | 13.396755 | 10.001247 | 10.001247 | 7.94504 | 7.94504 | 5.527975 | 5.527975 | 3.799245 | 3.799245 | -2.59 | 2,083,394.184089 | 20.152186 | 8.613065 | 4.121354 | 167.568631 | 0 | 0 | 0 | 0 | 5.559267 | 0 | 14.37625 | 4.681803 | 0 | 0 | 62.378411 | 44.006322 | 25.197721 | 11.381314 | 0 | 0 | 0 | 14.263516 | 7.047672 | 45.696537 | 7.047672 | 87.838306 | 0 | 5.687386 | 5.559267 | 0 | 0 | 0 | 27.353028 | 20.01325 | 0 | 43.509949 | 65.458208 | 0 | 5.687386 | 0 | 30.17 | 0 | 4.794537 | 0 | 11.477173 | 6.041841 | 29.910344 | 5.563451 | 4.681803 | 42.06131 | 63.050629 | 0 | 3.818558 | 0 | 15.554779 | 0 | 4.323154 | 0.177307 | 20.818252 | 0.98779 | 7.187857 | 4.132304 | 0.375 | 28 | 0 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 0 | 4 | 7 | 0 | 0 | 0 | 3 | 4.3624 | 116.174 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 |
3,325 | 8.715045 | 8.715045 | 0.161807 | 0.161807 | 0.63303 | 222.372 | 196.164 | 222.198365 | 92 | 0 | 0.061444 | -0.392297 | 0.392297 | 0.061444 | 0.8125 | 1.3125 | 1.8125 | 16.249497 | 10.065586 | 1.907657 | -2.003383 | 2.104762 | -1.820366 | 5.04793 | 0.341224 | 2.170474 | 3.788179 | 265.159539 | 12.388905 | 11.214798 | 11.214798 | 7.557749 | 6.114105 | 6.114105 | 4.642353 | 4.642353 | 2.562484 | 2.562484 | 1.494715 | 1.494715 | -0.82 | 2,341.941797 | 15.18 | 9.409142 | 9.724282 | 100.573865 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34.947374 | 53.378235 | 0 | 6.606882 | 5.106527 | 0 | 0 | 0 | 0 | 53.378235 | 6.606882 | 34.947374 | 0 | 0 | 0 | 0 | 0 | 0 | 11.713409 | 0 | 0 | 53.378235 | 34.947374 | 0 | 0 | 0 | 20.23 | 0 | 0 | 0 | 6.606882 | 0 | 25.683286 | 16.719314 | 0 | 6.07602 | 39.846989 | 5.106527 | 0 | 0 | 0 | 8.715045 | 4.138584 | 0 | 0 | 10.9323 | 8.714072 | 0 | 0.6 | 16 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 7 | 0 | 0 | 0 | 0 | 4.3979 | 72.4988 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=CCCC(=CCCC(=CCO)C)C)C |
3,326 | 10.365983 | 10.365983 | 0.187653 | -0.739836 | 0.443194 | 296.476 | 268.252 | 296.181001 | 114 | 0 | 0.312963 | -0.480623 | 0.480623 | 0.312963 | 0.95 | 1.5 | 2.05 | 32.166491 | 10.066443 | 1.95338 | -2.012499 | 2.119189 | -1.975087 | 7.995692 | -0.13343 | 2.336628 | 3.819623 | 374.451243 | 15.380469 | 13.238402 | 14.054898 | 9.413591 | 7.156512 | 8.311212 | 5.368645 | 6.398902 | 2.897919 | 3.751363 | 1.686299 | 2.381139 | -0.96 | 14,872.638094 | 19.04 | 11.832711 | 13.471168 | 127.588382 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 11.761885 | 34.947374 | 53.378235 | 5.752854 | 5.752854 | 9.901065 | 17.73119 | 0 | 0 | 0 | 53.378235 | 11.505707 | 34.947374 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 22.58154 | 4.794537 | 0 | 53.378235 | 34.947374 | 0 | 0 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 5.752854 | 0 | 31.43614 | 28.481199 | 0 | 0 | 45.923009 | 5.106527 | 0 | 1.445411 | 10.365983 | 8.532939 | 4.182619 | 0.240873 | 0 | 11.14942 | 8.582756 | 0 | 0.588235 | 20 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 3 | 10 | 0 | 0 | 0 | 0 | 5.2234 | 90.3738 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CC(=CCCC(=CCCC(=CCSCC(=O)O)C)C)C |
3,327 | 11.974252 | 11.974252 | 0.045185 | -1.099173 | 0.72872 | 285.321 | 270.201 | 285.067094 | 104 | 0 | 0.353083 | -0.476538 | 0.476538 | 0.353083 | 1.578947 | 2.315789 | 2.842105 | 32.166712 | 9.918181 | 2.581174 | -2.430582 | 2.520577 | -2.602856 | 8.037105 | -0.15628 | 2.916463 | 1.912372 | 468.740201 | 13.731686 | 10.405355 | 11.221852 | 9.019745 | 6.289286 | 7.168939 | 5.002713 | 6.161225 | 3.750702 | 5.206405 | 2.820359 | 4.520632 | -1.05 | 26,245.249352 | 12.957406 | 4.50163 | 1.794242 | 113.954518 | 14.949918 | 11.070912 | 0 | 5.90718 | 0 | 5.969305 | 9.694447 | 4.794537 | 0 | 0 | 11.761885 | 19.76538 | 11.512018 | 18.125839 | 24.538992 | 23.63837 | 0 | 4.89991 | 5.917906 | 37.347186 | 6.606882 | 10.602176 | 0 | 0 | 0 | 0 | 0 | 11.761885 | 51.178137 | 14.325937 | 5.917906 | 19.76538 | 10.602176 | 0 | 0 | 0 | 87.07 | 17.991178 | 19.802129 | 0 | 23.082058 | 11.512018 | 12.841643 | 16.661795 | 6.923737 | 0 | 0 | 4.736863 | 5.530173 | 1.353194 | 25.295823 | 18.639946 | 0.045185 | -1.922183 | 0 | 0.705638 | 2.185555 | 0 | 0.666667 | 19 | 2 | 6 | 0 | 3 | 3 | 0 | 0 | 0 | 5 | 2 | 7 | 3 | 0 | 2 | 2 | 3 | 0.3737 | 67.0316 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O |
3,328 | 11.855604 | 11.855604 | 0.312523 | -4.748131 | 0.662859 | 254.171 | 249.131 | 254.041545 | 92 | 0 | 0.572596 | -0.405797 | 0.572596 | 0.405797 | 1.166667 | 1.722222 | 2.166667 | 19.422438 | 10.289188 | 2.303983 | -2.083708 | 2.233158 | -2.164861 | 6.099402 | -0.274185 | 2.303918 | 2.706055 | 506.029378 | 13.596012 | 8.693184 | 8.693184 | 8.442002 | 4.440989 | 4.440989 | 2.868001 | 2.868001 | 1.596503 | 1.596503 | 0.926595 | 0.926595 | -2.74 | 7,630.576 | 13.325531 | 5.54728 | 4.409587 | 99.701803 | 4.736863 | 17.887954 | 0 | 5.711685 | 0 | 6.362359 | 5.425791 | 0 | 15.625191 | 13.171245 | 0 | 24.265468 | 0 | 5.687386 | 17.908108 | 11.399071 | 10.523783 | 0 | 5.101408 | 6.362359 | 5.425791 | 24.265468 | 0 | 17.887954 | 10.162654 | 18.858631 | 5.749512 | 0 | 12.074044 | 0 | 22.662226 | 0 | 29.366876 | 0 | 0 | 0 | 81.2 | 12.074044 | 13.171245 | 0 | 5.749512 | 5.687386 | 12.132734 | 24.271177 | 0 | 0 | 15.264062 | 10.523783 | 39.223132 | 0 | 0 | 20.191493 | 2.257737 | -0.377019 | 7.702787 | -4.748131 | 0 | 0 | 0.1 | 18 | 1 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 1 | 8 | 3 | 0 | 0 | 0 | 1 | 2.40026 | 55.4087 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F |
3,329 | 10.540757 | 10.540757 | 0.034352 | -0.870365 | 0.796471 | 238.243 | 224.131 | 238.095357 | 92 | 0 | 0.40401 | -0.448923 | 0.448923 | 0.40401 | 1 | 1.470588 | 1.882353 | 16.557261 | 10.011475 | 2.146626 | -2.156582 | 2.159101 | -2.232754 | 5.647755 | 0.115618 | 2.292863 | 2.643964 | 362.317638 | 12.673362 | 9.166009 | 9.166009 | 8.092224 | 4.987052 | 4.987052 | 3.367687 | 3.367687 | 2.12453 | 2.12453 | 1.331218 | 1.331218 | -2.24 | 5,713.813756 | 12.827751 | 6.365816 | 4.873705 | 98.48603 | 20.941061 | 13.213764 | 0 | 0 | 0 | 12.18648 | 0 | 9.589074 | 0 | 0 | 30.331835 | 5.563451 | 0 | 5.917906 | 19.0628 | 12.18648 | 0 | 0 | 11.467335 | 5.917906 | 13.213764 | 35.895287 | 0 | 0 | 11.467335 | 9.589074 | 0 | 0 | 25.400244 | 9.473726 | 0 | 11.481358 | 30.331835 | 0 | 0 | 0 | 104.64 | 12.18648 | 9.589074 | 0 | 19.13167 | 0 | 5.563451 | 0 | 0 | 30.331835 | 0 | 20.941061 | 9.394904 | 0 | 21.081514 | 0 | 10.632732 | -0.281296 | 9.177505 | -1.740729 | 0.068704 | 0 | 0.272727 | 17 | 4 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 6 | 5 | 0 | 0 | 0 | 1 | 0.9608 | 60.2538 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N |
3,330 | 10.523623 | 10.523623 | 0.078442 | -0.798647 | 0.84876 | 212.248 | 200.152 | 212.08373 | 80 | 0 | 0.307315 | -0.480986 | 0.480986 | 0.307315 | 0.875 | 1.4375 | 2 | 16.365161 | 10.03043 | 2.005369 | -2.021295 | 2.187099 | -1.988365 | 5.708036 | -0.135726 | 2.303219 | 2.228677 | 471.848345 | 11.380469 | 8.758721 | 8.758721 | 7.75402 | 5.116889 | 5.116889 | 3.633464 | 3.633464 | 2.416408 | 2.416408 | 1.62027 | 1.62027 | -2.09 | 5,601.429255 | 10.42856 | 4.619631 | 2.479717 | 94.174137 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 54.597304 | 16.690354 | 0 | 6.420822 | 9.901065 | 5.969305 | 0 | 0 | 0 | 6.420822 | 0 | 60.160755 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 11.075833 | 11.215359 | 0 | 5.563451 | 54.597304 | 0 | 11.126903 | 0 | 37.3 | 5.969305 | 4.794537 | 0 | 6.420822 | 0 | 16.690354 | 0 | 0 | 54.597304 | 0 | 5.106527 | 0 | 0 | 10.523623 | 8.653245 | 3.075273 | -0.798647 | 17.634731 | 0.078442 | 0 | 0 | 0.071429 | 16 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 1 | 2 | 3 | 0 | 0 | 0 | 2 | 2.9807 | 63.2178 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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=C(C=C1)C2=CC=C(C=C2)CC(=O)O |
3,331 | 12.580764 | 12.580764 | 0.210184 | -0.737083 | 0.796446 | 384.259 | 365.107 | 383.069113 | 134 | 0 | 0.33624 | -0.46558 | 0.46558 | 0.33624 | 1.12 | 1.72 | 2.28 | 35.498262 | 9.800949 | 2.384222 | -2.303718 | 2.428959 | -2.320254 | 6.421896 | -0.138607 | 2.559011 | 2.738931 | 783.280786 | 18.72325 | 14.40543 | 15.917288 | 11.827805 | 7.708534 | 8.464463 | 5.49046 | 6.275624 | 3.953486 | 4.787007 | 2.90839 | 3.325335 | -1.98 | 278,594.418838 | 19.346123 | 7.933237 | 3.672813 | 156.132201 | 14.790515 | 0 | 0 | 0 | 0 | 11.938611 | 0 | 9.589074 | 0 | 0 | 35.334614 | 32.40103 | 11.394079 | 40.826061 | 19.0628 | 35.14049 | 0 | 5.316789 | 0 | 26.689118 | 13.71668 | 56.348107 | 0 | 0 | 5.316789 | 0 | 0 | 23.20188 | 25.65529 | 19.0628 | 0 | 32.252569 | 40.739389 | 10.045267 | 0 | 0 | 64.63 | 17.856517 | 9.589074 | 0 | 11.629515 | 33.126372 | 0 | 7.109798 | 38.970313 | 0 | 5.316789 | 32.675606 | 10.100647 | 12.523859 | 24.99982 | 3.660645 | 2.303928 | -1.817837 | 5.087607 | 0 | 5.410709 | 1.286178 | 0.333333 | 25 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 1 | 7 | 4 | 0 | 0 | 0 | 2 | 3.9643 | 96.3877 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 2 | 0 | 0 | 2 | 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 | CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C |
3,332 | 11.168686 | 11.168686 | 0.373807 | -0.548204 | 0.769596 | 299.355 | 286.251 | 299.072848 | 106 | 0 | 0.41319 | -0.452572 | 0.452572 | 0.41319 | 1.190476 | 2 | 2.761905 | 32.166579 | 10.304196 | 2.071567 | -2.003781 | 2.291812 | -2.112855 | 7.990073 | 0.186461 | 2.892627 | 1.842357 | 770.944595 | 14.65649 | 11.290761 | 12.107257 | 10.241515 | 6.320676 | 7.137173 | 4.296062 | 5.442995 | 2.838111 | 3.835615 | 1.883745 | 2.761987 | -2.47 | 101,137.807672 | 13.510187 | 5.884697 | 3.168294 | 125.276894 | 9.720841 | 0 | 0 | 5.948339 | 0 | 6.09324 | 5.316789 | 9.778516 | 0 | 0 | 29.960986 | 30.331835 | 9.790967 | 18.143199 | 9.5314 | 34.836866 | 0 | 9.967957 | 0 | 9.790967 | 12.426586 | 48.530937 | 0 | 0 | 5.316789 | 10.742876 | 0 | 11.761885 | 23.170995 | 4.736863 | 0 | 0 | 58.321903 | 0 | 11.033401 | 0 | 67.01 | 6.09324 | 4.794537 | 0 | 0 | 5.948339 | 15.928885 | 12.005281 | 11.761885 | 36.398202 | 32.154343 | 0 | 4.53871 | 1.670285 | 20.760982 | 2.515558 | 1.653842 | 0.373807 | 16.056258 | -0.548204 | 0 | 1.312096 | 0.066667 | 21 | 2 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 2 | 6 | 3 | 0 | 0 | 0 | 3 | 3.8924 | 82.6864 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3 |
3,333 | 11.733597 | 11.733597 | 0.041684 | -0.949763 | 0.831821 | 254.285 | 240.173 | 254.094294 | 96 | 0 | 0.303302 | -0.48122 | 0.48122 | 0.303302 | 0.789474 | 1.368421 | 1.947368 | 16.365242 | 10.008605 | 2.080031 | -2.031856 | 2.193598 | -2.030579 | 5.973332 | -0.136469 | 2.456375 | 2.104033 | 570.702858 | 13.664926 | 10.374076 | 10.374076 | 9.164704 | 6.071013 | 6.071013 | 4.260291 | 4.260291 | 2.879925 | 2.879925 | 1.843975 | 1.843975 | -2.42 | 23,817.009904 | 13.02212 | 5.956551 | 3.517568 | 111.065544 | 5.106527 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 54.597304 | 11.126903 | 11.984273 | 6.420822 | 14.695602 | 11.75255 | 0 | 0 | 0 | 12.841643 | 0 | 60.160755 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 16.859078 | 4.794537 | 0 | 23.199632 | 54.597304 | 0 | 11.126903 | 0 | 54.37 | 5.969305 | 9.589074 | 0 | 18.624888 | 5.563451 | 11.126903 | 0 | 12.132734 | 42.464569 | 0 | 5.106527 | 0 | 0 | 22.155567 | 8.549835 | 2.683658 | -1.086789 | 17.115104 | -0.084041 | 0 | 0 | 0.125 | 19 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 3 | 5 | 0 | 0 | 0 | 2 | 3.4011 | 73.0783 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O |
3,334 | 3.668895 | 3.668895 | 0.373515 | 0.373515 | 0.601683 | 315.46 | 290.26 | 315.1987 | 122 | 0 | 0.029129 | -0.310164 | 0.310164 | 0.029129 | 0.625 | 1.041667 | 1.5 | 14.891212 | 9.882831 | 2.137887 | -2.203421 | 2.272682 | -2.214003 | 5.318743 | 0.539933 | 2.669889 | 1.668828 | 667.293786 | 16.614673 | 14.229168 | 14.229168 | 11.843337 | 8.725903 | 8.725903 | 6.249124 | 6.249124 | 4.586992 | 4.586992 | 3.200219 | 3.200219 | -2.38 | 477,589.726924 | 16.476813 | 8.465962 | 4.333406 | 144.920164 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 90.995506 | 36.57967 | 11.959747 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 25.304306 | 6.544756 | 107.685861 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 6.544756 | 0 | 0 | 41.99466 | 90.995506 | 0 | 0 | 0 | 12.03 | 0 | 0 | 0 | 0 | 11.959747 | 12.965578 | 16.690354 | 0 | 0 | 103.236032 | 0 | 0 | 0 | 0 | 3.668895 | 4.115001 | 0.433216 | 32.638949 | 1.088492 | 3.222114 | 0 | 0.217391 | 24 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 3 | 1 | 1 | 1 | 7 | 0 | 0 | 0 | 3 | 5.5594 | 102.2037 | 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 | 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 | CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3 |
3,335 | 12.437748 | 12.437748 | 0.188411 | -4.252547 | 0.83836 | 231.261 | 215.133 | 231.123484 | 90 | 0 | 0.415919 | -0.314202 | 0.415919 | 0.314202 | 1.3125 | 2 | 2.5625 | 19.413171 | 10.040847 | 2.297916 | -2.133617 | 2.291713 | -2.271731 | 5.257258 | -0.137185 | 2.167072 | 2.750582 | 333.280912 | 12.181798 | 9.434858 | 9.434858 | 7.43087 | 5.326801 | 5.326801 | 3.860986 | 3.860986 | 2.348783 | 2.348783 | 1.648812 | 1.648812 | -1.03 | 2,704.505391 | 13.0368 | 5.344161 | 3.850066 | 93.667524 | 5.316789 | 0 | 0 | 0 | 0 | 6.176299 | 0 | 0 | 13.171245 | 0 | 25.122838 | 31.519134 | 6.041841 | 5.563451 | 13.171245 | 0 | 0 | 5.316789 | 0 | 32.486435 | 6.544756 | 35.392371 | 0 | 0 | 5.316789 | 13.171245 | 0 | 0 | 12.586597 | 12.59712 | 0 | 24.974377 | 24.265468 | 0 | 0 | 0 | 12.03 | 11.73975 | 13.171245 | 0 | 6.041841 | 11.984273 | 12.611123 | 12.132734 | 6.066367 | 13.847474 | 5.316789 | 0 | 37.313244 | 0 | 0 | 3.170911 | 0.136087 | 0 | 5.683608 | -3.643658 | 4.756475 | 0 | 0.5 | 16 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 1 | 3.2459 | 58.2867 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCNC(C)CC1=CC(=CC=C1)C(F)(F)F |
3,336 | 9.65162 | 9.65162 | 0.272083 | -0.272083 | 0.72506 | 164.248 | 148.12 | 164.120115 | 66 | 0 | 0.078961 | -0.388422 | 0.388422 | 0.078961 | 1.25 | 1.916667 | 2.5 | 16.266043 | 10.045507 | 2.037825 | -2.085518 | 2.174151 | -1.954945 | 5.164324 | 0.164034 | 2.154522 | 2.475396 | 205.503914 | 8.811555 | 7.532636 | 7.532636 | 5.842535 | 4.572913 | 4.572913 | 3.06871 | 3.06871 | 2.01546 | 2.01546 | 1.239328 | 1.239328 | -0.82 | 646.356737 | 9.269445 | 4.938583 | 2.665666 | 74.050347 | 5.106527 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 50.097216 | 11.984273 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 0 | 32.290168 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 37.85362 | 30.331835 | 0 | 0 | 0 | 20.23 | 0 | 5.106527 | 0 | 6.103966 | 0 | 24.825916 | 0 | 0 | 30.331835 | 6.923737 | 0 | 0 | 0 | 0 | 9.65162 | 1.033287 | 0 | 9.83898 | 2.839492 | 2.13662 | 0 | 0.454545 | 12 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 4 | 0 | 0 | 0 | 1 | 2.9102 | 50.9268 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C1=CC=CC=C1)O |
3,337 | 12.425621 | 12.425621 | 0.109542 | -1.119073 | 0.554062 | 360.837 | 339.669 | 360.112837 | 132 | 0 | 0.349642 | -0.476166 | 0.476166 | 0.349642 | 0.92 | 1.4 | 1.88 | 35.495692 | 10.032147 | 2.320971 | -2.250673 | 2.218804 | -2.403917 | 6.302899 | -0.162779 | 2.544225 | 2.099929 | 746.27055 | 18.61252 | 14.70711 | 15.463039 | 11.686378 | 7.99274 | 8.370705 | 6.42683 | 6.863266 | 3.430244 | 3.68222 | 2.13456 | 2.260548 | -2.33 | 255,195.982414 | 19.000841 | 7.702508 | 5.068965 | 152.261435 | 9.473726 | 5.749512 | 11.384296 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 11.60094 | 76.225885 | 16.149536 | 6.103966 | 19.0628 | 23.35349 | 0 | 0 | 0 | 39.399966 | 0 | 64.680473 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 11.60094 | 23.457567 | 9.5314 | 0 | 43.616389 | 48.530937 | 5.022633 | 0 | 0 | 52.6 | 11.570356 | 9.589074 | 0 | 11.887211 | 21.899048 | 0 | 0 | 76.225885 | 0 | 0 | 21.074666 | 10.9052 | 5.835983 | 24.480738 | 0.579457 | -0.039309 | -0.065858 | 13.358977 | -0.213196 | 6.852453 | 0 | 0.3 | 25 | 0 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 0 | 5 | 6 | 0 | 0 | 0 | 2 | 4.68 | 97.2615 | 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 | 1 | 2 | 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 | CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl |
3,338 | 9.872084 | 9.872084 | 0.06213 | -0.248359 | 0.605805 | 306.769 | 289.633 | 306.089148 | 110 | 0 | 0.176292 | -0.507967 | 0.507967 | 0.176292 | 1.095238 | 1.809524 | 2.52381 | 35.495692 | 9.873983 | 2.266196 | -2.181341 | 2.418341 | -2.847568 | 6.327646 | -0.654002 | 2.68402 | 2.144709 | 670.212573 | 14.982763 | 11.382377 | 12.138306 | 10.075387 | 6.914169 | 7.292133 | 5.333233 | 5.711197 | 4.02786 | 4.434988 | 2.930002 | 3.230415 | -1.91 | 74,991.507249 | 14.045264 | 5.466146 | 2.522305 | 127.178264 | 20.636371 | 5.749512 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.733674 | 34.889456 | 6.420822 | 24.030052 | 20.636371 | 11.60094 | 0 | 0 | 0 | 12.338728 | 13.089513 | 52.044823 | 0 | 17.248535 | 5.316789 | 0 | 17.248535 | 11.60094 | 28.409095 | 6.420822 | 0 | 22.608261 | 30.331835 | 5.022633 | 0 | 0 | 77.3 | 0 | 15.319582 | 0 | 28.189075 | 0 | 36.200689 | 0 | 18.199101 | 12.132734 | 5.316789 | 11.60094 | 0 | 6.203075 | 0 | 31.558995 | 2.876748 | -0.151424 | 8.664959 | 0.746617 | 1.712141 | 0 | 0.25 | 21 | 5 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 4 | 5 | 1 | 0 | 0 | 0 | 3 | 1.7082 | 80.0948 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 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 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C[NH2+]CC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O |
3,339 | 9.86188 | 9.86188 | 0.006574 | -0.262247 | 0.611367 | 305.761 | 289.633 | 305.081871 | 110 | 0 | 0.176289 | -0.507967 | 0.507967 | 0.176289 | 1.095238 | 1.809524 | 2.52381 | 35.495692 | 9.873983 | 2.248336 | -2.196761 | 2.423186 | -2.203398 | 6.327697 | 0.402326 | 2.68402 | 2.144709 | 670.212573 | 14.982763 | 11.305027 | 12.060956 | 10.075387 | 6.804779 | 7.182743 | 5.224304 | 5.602269 | 3.927268 | 4.334396 | 2.823631 | 3.124043 | -1.91 | 74,991.507249 | 14.045264 | 5.466146 | 2.522305 | 127.178264 | 20.636371 | 5.749512 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.733674 | 47.855034 | 12.462662 | 5.022633 | 15.319582 | 11.60094 | 0 | 5.316789 | 0 | 12.338728 | 13.089513 | 52.044823 | 0 | 17.248535 | 5.316789 | 0 | 17.248535 | 11.60094 | 28.409095 | 6.420822 | 0 | 22.608261 | 30.331835 | 5.022633 | 0 | 0 | 72.72 | 0 | 15.319582 | 0 | 28.189075 | 12.965578 | 23.235111 | 0 | 18.199101 | 12.132734 | 5.316789 | 11.60094 | 0 | 6.189186 | 0 | 32.653505 | 2.782998 | -0.244962 | 8.577181 | 0.691062 | 1.462141 | 0 | 0.25 | 21 | 4 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 4 | 5 | 1 | 0 | 0 | 0 | 3 | 2.7344 | 81.3051 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 0 | 0 | 0 | 1 | 0 | 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 | C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O |
3,340 | 10.928526 | 10.928526 | 0.537664 | -0.840869 | 0.889353 | 242.274 | 228.162 | 242.094294 | 92 | 0 | 0.310188 | -0.480788 | 0.480788 | 0.310188 | 1.055556 | 1.722222 | 2.388889 | 16.480629 | 10.014292 | 2.13455 | -2.095752 | 2.247182 | -2.066272 | 5.752065 | -0.137861 | 2.390142 | 2.200423 | 534.444795 | 12.957819 | 10.037213 | 10.037213 | 8.664704 | 5.722731 | 5.722731 | 4.04753 | 4.04753 | 2.707425 | 2.707425 | 1.614572 | 1.614572 | -2.29 | 14,082.715729 | 12.17443 | 5.361093 | 2.8844 | 105.652625 | 9.84339 | 11.499024 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 30.331835 | 36.752657 | 0 | 5.917906 | 14.637928 | 5.969305 | 0 | 0 | 0 | 12.841643 | 0 | 60.160755 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 11.075833 | 4.794537 | 0 | 18.405095 | 54.597304 | 0 | 0 | 0 | 46.53 | 11.887211 | 4.794537 | 0 | 0 | 5.749512 | 11.312963 | 0 | 25.122838 | 36.398202 | 0 | 9.84339 | 5.655977 | 0 | 10.928526 | 8.97524 | 0.732344 | 0.000567 | 16.550636 | 0 | 1.65671 | 0 | 0.133333 | 18 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 3 | 4 | 0 | 0 | 0 | 2 | 3.667 | 69.0088 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O |
3,341 | 10.102988 | 10.102988 | 0.0776 | -0.819196 | 0.563111 | 303.358 | 282.19 | 303.147058 | 118 | 0 | 0.119138 | -0.507967 | 0.507967 | 0.119138 | 0.909091 | 1.5 | 2.090909 | 16.273657 | 10.054425 | 2.116204 | -2.176617 | 2.242294 | -2.31561 | 5.373075 | 0.169615 | 2.459473 | 1.868497 | 592.306045 | 16.11252 | 12.39922 | 12.39922 | 10.435561 | 7.160741 | 7.160741 | 5.478409 | 5.478409 | 3.44753 | 3.44753 | 2.298842 | 2.298842 | -2.24 | 72,751.203325 | 16.136075 | 7.153869 | 4.648397 | 129.040005 | 25.742898 | 17.248535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 48.73693 | 18.652964 | 6.103966 | 20.42611 | 0 | 0 | 5.316789 | 0 | 25.490366 | 6.544756 | 53.591472 | 0 | 17.248535 | 5.316789 | 0 | 17.248535 | 0 | 33.012707 | 6.420822 | 0 | 24.154607 | 42.464569 | 0 | 0 | 0 | 92.95 | 6.103966 | 20.42611 | 0 | 23.290376 | 12.108208 | 11.984273 | 18.199101 | 12.132734 | 19.056471 | 5.316789 | 0 | 0 | 0 | 0 | 41.409339 | 1.545484 | 0.08413 | 11.21085 | -0.057004 | 2.307201 | 0 | 0.294118 | 22 | 5 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 5 | 5 | 5 | 6 | 0 | 0 | 0 | 2 | 2.0576 | 84.0069 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 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 | 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 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O |
3,342 | 11.161791 | 11.161791 | 0.221895 | -0.252097 | 0.900805 | 260.337 | 240.177 | 260.152478 | 102 | 0 | 0.407392 | -0.440956 | 0.440956 | 0.407392 | 1.210526 | 1.947368 | 2.578947 | 16.580056 | 9.913032 | 2.420357 | -2.366532 | 2.286226 | -2.465562 | 5.697696 | 0.001229 | 2.806937 | 1.469553 | 438.718613 | 13.131546 | 11.100209 | 11.100209 | 9.25755 | 6.989506 | 6.989506 | 5.503325 | 5.503325 | 4.190923 | 4.190923 | 2.896946 | 2.896946 | -1.55 | 38,578.543044 | 12.482111 | 5.211205 | 2.894164 | 113.288983 | 14.953561 | 5.601051 | 0 | 0 | 0 | 6.09324 | 0 | 4.794537 | 0 | 0 | 30.331835 | 11.984273 | 32.475912 | 6.544756 | 9.5314 | 6.09324 | 0 | 10.216698 | 0 | 24.863516 | 26.179026 | 35.895287 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 42.773226 | 11.157685 | 0 | 18.405095 | 30.331835 | 0 | 0 | 0 | 41.57 | 0 | 4.794537 | 0 | 11.694291 | 6.544756 | 38.896734 | 5.563451 | 0 | 0 | 40.548534 | 4.736863 | 5.424174 | 0 | 13.624495 | 2.773058 | 1.163983 | 0 | 10.575563 | 2.727008 | 3.795054 | 0 | 0.533333 | 19 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 1 | 4 | 3 | 0 | 2 | 2 | 3 | 1.8035 | 73.0347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3 |
3,343 | 12.516262 | 12.516262 | 0.230496 | 0.230496 | 0.791487 | 336.479 | 308.255 | 336.220164 | 132 | 0 | 0.226459 | -0.30929 | 0.30929 | 0.226459 | 1 | 1.6 | 2.2 | 16.153016 | 10.006482 | 2.275962 | -2.382925 | 2.242788 | -2.474714 | 5.932723 | -0.118548 | 2.688349 | 1.567632 | 648.242142 | 17.484917 | 15.103276 | 15.103276 | 12.275188 | 9.410297 | 9.410297 | 6.761257 | 6.761257 | 5.087289 | 5.087289 | 3.650415 | 3.650415 | -2.13 | 706,283.015109 | 17.685289 | 8.816461 | 4.698265 | 150.813277 | 9.799819 | 0 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 55.454674 | 36.95865 | 37.784318 | 0 | 4.794537 | 11.594566 | 0 | 4.89991 | 0 | 38.648865 | 24.534179 | 66.227122 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 36.4832 | 11.215359 | 0 | 31.749654 | 60.663671 | 0 | 0 | 0 | 23.55 | 0 | 4.794537 | 0 | 5.90718 | 12.462662 | 44.58412 | 5.563451 | 0 | 30.022748 | 47.364479 | 0 | 0 | 0 | 17.083356 | 0 | 2.438687 | 0.230496 | 21.133895 | 3.759683 | 5.187217 | 0 | 0.409091 | 25 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 6 | 0 | 1 | 1 | 3 | 4.1367 | 103.827 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 |
3,344 | 5.552834 | 5.552834 | 0.682716 | -2.619931 | 0.605655 | 278.335 | 263.215 | 278.020023 | 90 | 0 | 0.37952 | -0.42413 | 0.42413 | 0.37952 | 1.25 | 1.875 | 2.3125 | 32.453 | 10.217288 | 2.179751 | -2.182893 | 2.479676 | -1.967396 | 8.072882 | 0.272899 | 2.290019 | 2.905014 | 401.050657 | 12.181798 | 9.720506 | 12.247926 | 7.542154 | 4.601324 | 8.382107 | 3.035077 | 7.03209 | 2.030738 | 5.375509 | 1.185878 | 2.699006 | -0.06 | 3,297.627707 | 14.002735 | 6.031188 | 3.468897 | 105.734845 | 13.571241 | 5.749512 | 0 | 0 | 0 | 6.718607 | 0 | 0 | 0 | 11.761885 | 0 | 36.942059 | 30.921935 | 0 | 13.571241 | 30.287348 | 0 | 0 | 0 | 11.819221 | 20.475364 | 23.762553 | 0 | 5.749512 | 4.523747 | 0 | 5.749512 | 18.480492 | 20.475364 | 20.85435 | 6.923737 | 5.563451 | 23.094585 | 0 | 0 | 0 | 27.69 | 6.718607 | 0 | 0 | 0 | 5.749512 | 5.563451 | 19.115079 | 11.761885 | 31.378608 | 0 | 25.378098 | 15.680046 | 6.828655 | 1.218042 | 0 | 1.151626 | 0.682716 | 5.808704 | 2.039234 | -0.59037 | 2.986903 | 0.4 | 16 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 5 | 0 | 6 | 5 | 0 | 0 | 0 | 1 | 3.61302 | 71.891 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC |
3,345 | 12.951075 | 12.951075 | 0.008549 | -1.036691 | 0.400527 | 419.908 | 397.732 | 419.128821 | 152 | 0 | 0.314837 | -0.457371 | 0.457371 | 0.314837 | 0.9 | 1.566667 | 2.2 | 35.495692 | 9.882808 | 2.285009 | -2.217231 | 2.30839 | -2.222662 | 6.301047 | -0.149518 | 2.740559 | 1.783364 | 1,026.264316 | 21.509861 | 16.787527 | 17.543456 | 14.473566 | 9.66094 | 10.038905 | 7.20687 | 7.643305 | 4.640731 | 4.892707 | 3.187393 | 3.313382 | -3.29 | 5,447,090.939115 | 21.419615 | 9.95515 | 5.401926 | 181.184645 | 9.473726 | 17.568245 | 0 | 6.103966 | 0 | 5.969305 | 4.794537 | 0 | 5.261892 | 0 | 67.912984 | 47.87956 | 10.586085 | 5.917906 | 14.268263 | 17.570245 | 5.261892 | 0 | 5.917906 | 25.869347 | 0 | 95.012308 | 0 | 17.568245 | 4.736863 | 0 | 11.499024 | 11.60094 | 5.969305 | 9.5314 | 17.249019 | 36.99625 | 78.862772 | 5.022633 | 0 | 0 | 59.32 | 17.991178 | 10.056429 | 0 | 5.917906 | 22.085108 | 5.563451 | 0 | 36.398202 | 56.312044 | 6.069221 | 21.074666 | 11.432907 | 5.964055 | 12.951075 | 10.247832 | 1.356616 | 0.288667 | 25.525228 | -1.036691 | 3.881422 | 0 | 0.2 | 30 | 0 | 4 | 0 | 0 | 0 | 3 | 0 | 3 | 4 | 0 | 5 | 7 | 0 | 0 | 0 | 3 | 6.67998 | 116.435 | 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 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 |
3,346 | 12.055829 | 12.055829 | 0.132137 | -1.007767 | 0.341306 | 501.667 | 462.355 | 501.287909 | 196 | 0 | 0.313046 | -0.48059 | 0.48059 | 0.313046 | 0.864865 | 1.378378 | 1.864865 | 16.368004 | 9.717898 | 2.409754 | -2.420845 | 2.415535 | -2.440635 | 5.797506 | -0.142013 | 2.935709 | 1.311046 | 1,096.9252 | 26.468045 | 21.884454 | 21.884454 | 17.724236 | 13.303049 | 13.303049 | 10.824534 | 10.824534 | 8.109897 | 8.109897 | 5.51723 | 5.51723 | -2.99 | 195,844,207.086907 | 27.055746 | 11.59494 | 5.955036 | 219.953007 | 20.219492 | 5.601051 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 84.929139 | 87.336742 | 0 | 11.518957 | 20.114119 | 5.969305 | 0 | 4.89991 | 5.917906 | 56.650769 | 19.634269 | 107.182945 | 0 | 0 | 0 | 0 | 0 | 0 | 45.823066 | 15.810578 | 5.917906 | 67.888533 | 84.929139 | 0 | 0 | 0 | 81 | 23.089313 | 20.114119 | 0 | 5.917906 | 6.420822 | 61.15054 | 0 | 25.980209 | 72.796405 | 4.89991 | 0 | 0 | 0 | 13.912285 | 32.16374 | 1.472109 | -0.733099 | 27.305144 | 2.767335 | 6.112485 | 0 | 0.40625 | 37 | 3 | 5 | 0 | 1 | 1 | 3 | 0 | 3 | 4 | 3 | 5 | 10 | 0 | 1 | 1 | 4 | 5.5105 | 146.3444 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O |
3,347 | 13.419364 | 13.419364 | 0.137778 | -1.535255 | 0.601496 | 279.227 | 269.147 | 279.065534 | 104 | 0 | 0.322147 | -0.480091 | 0.480091 | 0.322147 | 1.45 | 2.2 | 2.8 | 19.142146 | 9.813366 | 2.539307 | -2.357737 | 2.41045 | -2.529634 | 6.079284 | -0.13044 | 2.650353 | 2.182788 | 647.589648 | 14.491199 | 10.104816 | 10.104816 | 9.420358 | 5.818367 | 5.818367 | 4.667046 | 4.667046 | 3.421146 | 3.421146 | 2.505146 | 2.505146 | -2.64 | 37,266.620117 | 12.396686 | 3.924765 | 1.609597 | 111.812655 | 15.787319 | 11.566733 | 11.642892 | 0 | 11.814359 | 6.031115 | 14.905863 | 9.184952 | 0 | 0 | 0 | 18.199101 | 11.984273 | 0 | 23.51089 | 17.845474 | 0 | 10.633577 | 5.733667 | 18.063713 | 0 | 29.579774 | 0 | 5.749512 | 21.104108 | 9.184952 | 5.749512 | 0 | 23.94944 | 15.128 | 5.817221 | 11.984273 | 18.199101 | 0 | 0 | 0 | 110.52 | 35.305586 | 18.774027 | 0 | 17.733785 | 0 | 12.132734 | 6.066367 | 0 | 0 | 10.633577 | 10.47053 | 18.765504 | 0 | 34.821569 | 4.511297 | 3.832706 | -1.880372 | 2.802804 | -1.270175 | 0 | 0 | 0.25 | 20 | 4 | 7 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 3 | 8 | 1 | 0 | 1 | 1 | 3 | -0.5032 | 62.9798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N |
3,348 | 13.03848 | 13.03848 | 0.066069 | -0.167294 | 0.735147 | 372.553 | 336.265 | 372.277678 | 150 | 0 | 0.243424 | -0.35125 | 0.35125 | 0.243424 | 1.111111 | 1.851852 | 2.555556 | 16.151868 | 9.476122 | 2.604708 | -2.583642 | 2.645223 | -2.594076 | 5.886772 | -0.134977 | 2.910839 | 1.58037 | 678.356058 | 19.61252 | 17.600589 | 17.600589 | 12.544296 | 10.862444 | 10.862444 | 11.128405 | 11.128405 | 8.500569 | 8.500569 | 7.220824 | 7.220824 | -1.32 | 1,006,218.930311 | 19.016344 | 6.087459 | 2.942829 | 163.477818 | 10.633577 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 19.923495 | 88.54087 | 22.913663 | 0 | 9.589074 | 11.814359 | 0 | 10.633577 | 34.501605 | 84.724382 | 0 | 12.15204 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 23.395126 | 9.589074 | 34.501605 | 73.143616 | 12.15204 | 0 | 0 | 0 | 58.2 | 0 | 9.589074 | 0 | 40.143013 | 17.753718 | 19.262465 | 19.262465 | 6.07602 | 0 | 51.328283 | 0 | 0 | 0 | 24.881917 | 6.475311 | 0.032347 | 2.407681 | 0.279625 | 10.715083 | 10.958036 | 0 | 0.826087 | 27 | 2 | 4 | 3 | 1 | 4 | 0 | 0 | 0 | 2 | 2 | 4 | 1 | 3 | 0 | 3 | 4 | 3.8145 | 106.8424 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C |
3,349 | 12.357201 | 12.357201 | 0.007111 | 0.007111 | 0.787965 | 388.851 | 367.683 | 388.118985 | 142 | 0 | 0.260093 | -0.483778 | 0.483778 | 0.260093 | 1 | 1.740741 | 2.518519 | 35.495692 | 10.147452 | 2.219351 | -2.342918 | 2.324114 | -2.490837 | 6.301106 | -0.134719 | 3.156299 | 1.232505 | 804.129052 | 18.639617 | 14.896584 | 15.652513 | 13.169836 | 8.942758 | 9.320722 | 6.587144 | 7.023579 | 4.744106 | 4.996083 | 3.220066 | 3.346054 | -2.44 | 2,540,542.925061 | 17.948184 | 8.064537 | 4.45872 | 162.721463 | 19.110499 | 5.749512 | 18.105906 | 6.792942 | 5.90718 | 0 | 9.694447 | 0 | 0 | 0 | 17.667307 | 41.961654 | 37.746415 | 0 | 19.005126 | 17.50812 | 0 | 9.799819 | 0 | 6.544756 | 39.57885 | 53.050654 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 11.60094 | 55.285849 | 11.339294 | 0 | 5.563451 | 42.464569 | 5.022633 | 0 | 0 | 51.24 | 0 | 4.794537 | 0 | 19.307004 | 23.861658 | 31.133293 | 5.563451 | 24.265468 | 17.032644 | 10.966277 | 25.811529 | 16.329961 | 5.846922 | 16.545128 | 0.645609 | 1.185276 | 2.261471 | 13.056284 | 0 | 4.240459 | 0 | 0.35 | 27 | 0 | 6 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 0 | 7 | 5 | 0 | 1 | 1 | 4 | 2.7919 | 101.369 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl |
3,350 | 12.748496 | 12.748496 | 0.432885 | -5.248696 | 0.711516 | 437.152 | 433.12 | 435.938706 | 140 | 0 | 0.475598 | -0.382528 | 0.475598 | 0.382528 | 1.153846 | 1.653846 | 2.038462 | 35.496837 | 10.166968 | 2.424368 | -2.130957 | 2.396844 | -2.177568 | 7.857429 | -0.13713 | 2.802647 | 2.745101 | 923.903118 | 20.02458 | 11.913904 | 14.242258 | 11.784929 | 6.124576 | 8.030335 | 4.587306 | 6.810322 | 2.933443 | 4.703389 | 1.890383 | 3.307505 | -1.97 | 280,724.381717 | 20.343232 | 6.639263 | 3.599029 | 152.897027 | 5.733667 | 22.469954 | 16.493497 | 0 | 0 | 11.684629 | 0 | 8.890701 | 36.703064 | 0 | 23.20188 | 12.132734 | 0 | 15.608718 | 30.551389 | 39.819312 | 5.261892 | 9.780485 | 0 | 16.580112 | 5.733667 | 33.43538 | 0 | 11.756608 | 5.733667 | 32.160353 | 0 | 23.20188 | 19.497714 | 16.975868 | 11.331113 | 11.257379 | 17.028218 | 10.045267 | 5.687386 | 0 | 84.7 | 60.187577 | 30.551389 | 0 | 0 | 16.814537 | 0 | 6.069221 | 0 | 0 | 5.098682 | 34.197439 | 88.351067 | 11.479354 | -1.146267 | 11.052137 | -2.420649 | -0.902068 | 2.192352 | -4.789457 | 0 | -3.705358 | 0.166667 | 26 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 1 | 14 | 2 | 0 | 0 | 0 | 2 | 4.27918 | 80.1768 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
3,351 | 14.484858 | 14.484858 | 0.053821 | -2.556056 | 0.131742 | 941.169 | 864.561 | 940.529655 | 374 | 0 | 0.406895 | -0.455931 | 0.455931 | 0.406895 | 0.895522 | 1.58209 | 2.268657 | 16.662901 | 9.81327 | 2.56408 | -2.466092 | 2.392082 | -2.641902 | 6.387475 | -0.302246 | 3.313674 | 1.498482 | 1,890.674458 | 49.000696 | 40.726086 | 40.726086 | 31.894543 | 24.134274 | 24.134274 | 19.511179 | 19.511179 | 14.394806 | 14.394806 | 10.389761 | 10.389761 | -4.03 | 191,181,840,429,146.56 | 53.918287 | 25.011682 | 14.044793 | 395.632547 | 53.957458 | 24.033019 | 0 | 5.787111 | 11.690425 | 12.062545 | 14.383612 | 9.589074 | 0 | 0 | 68.828192 | 101.028059 | 58.593445 | 37.126714 | 67.713446 | 29.536215 | 0 | 10.216698 | 29.58953 | 166.349197 | 34.481031 | 59.193536 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 138.793455 | 54.144083 | 29.58953 | 110.811175 | 53.630085 | 0 | 0 | 0 | 216.69 | 96.063405 | 39.292268 | 0 | 62.998738 | 50.518856 | 16.036466 | 14.219595 | 27.881009 | 56.33135 | 5.316789 | 28.421178 | 35.478035 | 0 | 71.454077 | 37.334168 | 2.358624 | -8.519845 | 8.196004 | 1.31472 | 9.24183 | 4.559053 | 0.705882 | 67 | 4 | 16 | 1 | 3 | 4 | 1 | 0 | 1 | 14 | 4 | 16 | 10 | 1 | 2 | 3 | 5 | 5.3794 | 247.0251 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CCOC(=O)NCC4=CC=CC=C4)O)C)C(=CC5CCC(C(C5)OC)O)C)O)C)OC)OC |
3,352 | 12.898983 | 12.898983 | 0.131417 | -0.459607 | 0.603082 | 391.467 | 366.267 | 391.178358 | 150 | 0 | 0.341514 | -0.460632 | 0.460632 | 0.341514 | 1.034483 | 1.793103 | 2.551724 | 16.534155 | 10.040058 | 2.193492 | -2.254344 | 2.271421 | -2.327145 | 6.018343 | 0.045284 | 2.768134 | 1.627987 | 1,065.425989 | 20.216968 | 16.648756 | 16.648756 | 14.147867 | 10.16268 | 10.16268 | 7.471814 | 7.471814 | 5.490215 | 5.490215 | 3.863405 | 3.863405 | -2.92 | 5,561,557.431636 | 19.398755 | 8.617467 | 4.100447 | 169.45005 | 9.154014 | 17.930581 | 11.011811 | 0 | 0 | 5.969305 | 9.694447 | 4.794537 | 0 | 0 | 42.819024 | 44.987627 | 17.671659 | 5.386224 | 13.948551 | 16.93855 | 0 | 4.89991 | 0 | 26.186202 | 26.241151 | 69.881167 | 0 | 11.323699 | 5.42879 | 0 | 0 | 0 | 37.110366 | 4.736863 | 6.923737 | 35.183905 | 57.742625 | 0 | 22.292943 | 0 | 59.75 | 5.969305 | 9.589074 | 0 | 16.575262 | 23.316805 | 25.197721 | 19.262465 | 25.122838 | 30.331835 | 4.89991 | 9.154014 | 11.60877 | 0 | 27.956914 | 0.395983 | 1.768523 | 0.023418 | 14.490155 | 3.669216 | 4.920354 | 0 | 0.333333 | 29 | 0 | 5 | 0 | 1 | 1 | 2 | 1 | 3 | 5 | 0 | 5 | 5 | 0 | 1 | 1 | 4 | 4.41112 | 113.2305 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4 |
3,353 | 12.463682 | 12.463682 | 0.071209 | -4.623507 | 0.671888 | 415.354 | 394.186 | 415.145088 | 158 | 0 | 0.422067 | -0.484098 | 0.484098 | 0.422067 | 1.071429 | 1.75 | 2.357143 | 19.417185 | 10.048938 | 2.309723 | -2.212145 | 2.269693 | -2.90335 | 5.90024 | -0.558031 | 2.623561 | 2.106626 | 657.273295 | 20.786246 | 14.829031 | 14.829031 | 13.033607 | 8.674405 | 8.674405 | 6.416578 | 6.416578 | 4.010461 | 4.010461 | 2.72647 | 2.72647 | -2.01 | 927,019.493526 | 22.280915 | 9.460635 | 7.928762 | 156.921485 | 14.790515 | 17.062475 | 13.213764 | 0 | 0 | 18.259777 | 5.316789 | 4.794537 | 26.34249 | 0 | 6.420822 | 31.519134 | 6.066367 | 12.586597 | 45.927542 | 5.90718 | 0 | 5.316789 | 0 | 37.656903 | 26.303277 | 23.762553 | 0 | 11.499024 | 20.107303 | 26.34249 | 11.499024 | 0 | 50.604894 | 0 | 0 | 29.620454 | 18.199101 | 0 | 0 | 0 | 64.17 | 31.473541 | 31.137027 | 0 | 23.104316 | 6.544756 | 44.006322 | 5.316789 | 0 | 0 | 14.790515 | 0 | 83.402854 | 0 | 12.463682 | 4.518631 | -0.278024 | -1.290955 | 3.056207 | -6.328642 | -2.043752 | 0 | 0.588235 | 28 | 3 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 2 | 11 | 7 | 0 | 1 | 1 | 2 | 2.4145 | 86.3066 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCNC(C1)C[NH2+]C(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F |
3,354 | 12.412736 | 12.412736 | 0.015653 | -4.633711 | 0.671584 | 414.346 | 394.186 | 414.137812 | 158 | 0 | 0.422067 | -0.484101 | 0.484101 | 0.422067 | 1.071429 | 1.75 | 2.357143 | 19.417185 | 10.048938 | 2.304018 | -2.235335 | 2.275239 | -2.430675 | 5.969577 | -0.15418 | 2.623561 | 2.106626 | 657.273295 | 20.786246 | 14.75168 | 14.75168 | 13.033607 | 8.581035 | 8.581035 | 6.322526 | 6.322526 | 3.910882 | 3.910882 | 2.636273 | 2.636273 | -2.17 | 927,019.493526 | 22.122617 | 9.351688 | 7.829162 | 156.921485 | 20.107303 | 11.499024 | 13.213764 | 0 | 5.90718 | 12.352597 | 4.794537 | 0 | 26.34249 | 0 | 6.420822 | 37.585501 | 12.586597 | 5.563451 | 40.610753 | 5.90718 | 0 | 10.633577 | 0 | 37.656903 | 26.303277 | 23.762553 | 0 | 11.499024 | 20.107303 | 26.34249 | 11.499024 | 0 | 50.604894 | 0 | 0 | 29.620454 | 18.199101 | 0 | 0 | 0 | 59.59 | 37.223053 | 31.137027 | 0 | 23.899561 | 0 | 44.006322 | 0 | 0 | 0 | 20.107303 | 0 | 83.327009 | 0 | 12.408127 | 5.754779 | -0.33358 | -1.467205 | 2.935513 | -6.411798 | -2.212845 | 0 | 0.588235 | 28 | 2 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 4 | 2 | 11 | 7 | 0 | 1 | 1 | 2 | 3.4407 | 87.5169 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F |
3,355 | 15.183437 | 15.183437 | 0.277145 | -1.533825 | 0.888797 | 369.343 | 351.199 | 369.130026 | 140 | 0 | 0.340723 | -0.477497 | 0.477497 | 0.340723 | 1.230769 | 1.884615 | 2.461538 | 19.14636 | 10.081373 | 2.260817 | -2.34203 | 2.303259 | -2.448545 | 5.934483 | 0.069439 | 2.584371 | 2.273766 | 921.07977 | 19.007707 | 14.136586 | 14.136586 | 12.345443 | 8.126871 | 8.126871 | 6.266898 | 6.266898 | 4.604943 | 4.604943 | 3.21632 | 3.21632 | -2.55 | 599,532.733497 | 18.247357 | 6.986799 | 3.025646 | 146.589944 | 19.473447 | 23.74265 | 5.817221 | 5.42879 | 0 | 5.969305 | 4.794537 | 17.965782 | 0 | 0 | 0 | 13.114039 | 32.375869 | 17.447681 | 23.07231 | 22.559616 | 0 | 9.467009 | 0 | 6.544756 | 44.801198 | 39.684431 | 0 | 0 | 10.3287 | 18.858631 | 0 | 0 | 60.444131 | 6.544756 | 11.634442 | 10.357989 | 17.057748 | 0 | 10.902925 | 0 | 65.78 | 40.656804 | 18.369904 | 4.390415 | 17.748843 | 26.179026 | 16.83031 | 0 | 4.89991 | 11.947582 | 0 | 5.106527 | 43.723791 | 0 | 27.109749 | 8.721326 | -2.21195 | -3.452314 | 0.842829 | 0.904093 | 0.796217 | 1.899591 | 0.411765 | 26 | 1 | 6 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 1 | 9 | 4 | 0 | 1 | 1 | 3 | 1.6992 | 90.7683 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F |
3,356 | 5.518006 | 5.518006 | 0.887136 | 0.887136 | 0.088963 | 668.886 | 620.502 | 668.38168 | 254 | 0 | 0.196186 | -0.496743 | 0.496743 | 0.196186 | 0.5 | 0.96 | 1.42 | 16.467627 | 10.055173 | 2.1455 | -2.038866 | 2.345257 | -2.856919 | 6.205732 | -0.752138 | 3.72686 | 0.760221 | 2,274.004717 | 33.865021 | 29.174296 | 29.174296 | 24.678499 | 18.141791 | 18.141791 | 13.566671 | 13.566671 | 10.319623 | 10.319623 | 7.599585 | 7.599585 | -5.18 | 519,747,017,735.8269 | 32.049539 | 14.35259 | 6.441931 | 291.562164 | 30.07526 | 24.588536 | 37.876887 | 0 | 0 | 0 | 0 | 0 | 9.134199 | 0 | 12.132734 | 84.986671 | 55.744434 | 38.081556 | 29.241502 | 65.156597 | 0 | 9.967957 | 0 | 38.772799 | 40.398621 | 97.583779 | 0 | 11.499024 | 29.241502 | 0 | 11.499024 | 0 | 50.366578 | 13.089513 | 0 | 25.683286 | 97.583779 | 0 | 65.156597 | 0 | 91.02 | 0 | 0 | 0 | 0 | 0 | 48.711451 | 92.895994 | 14.219595 | 12.132734 | 115.186779 | 9.473726 | 15.709626 | 0 | 7.153919 | 15.010041 | 4.621125 | 1.774271 | 25.805453 | 14.225266 | 6.577598 | 3.456035 | 0.285714 | 50 | 6 | 8 | 0 | 0 | 0 | 4 | 4 | 8 | 2 | 4 | 8 | 15 | 0 | 0 | 0 | 8 | 5.2416 | 201.9022 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 10 | 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 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CC[NH2+]CCCCCC[NH2+]CC[N+]5=CC6=C(C=CC7=C6C8=C(N7)C=CC(=C8)OC)C=C5 |
3,357 | 5.51233 | 5.51233 | 0.880406 | 0.880406 | 0.068449 | 666.87 | 620.502 | 666.367128 | 254 | 0 | 0.176905 | -0.496743 | 0.496743 | 0.176905 | 0.5 | 0.96 | 1.42 | 16.467627 | 10.055173 | 2.141356 | -2.05685 | 2.345509 | -2.382672 | 6.205756 | -0.693356 | 3.72686 | 0.760221 | 2,274.004717 | 33.865021 | 29.019596 | 29.019596 | 24.678499 | 17.923012 | 17.923012 | 13.33462 | 13.33462 | 10.120946 | 10.120946 | 7.419156 | 7.419156 | -5.18 | 519,747,017,735.8269 | 32.049539 | 14.35259 | 6.441931 | 291.562164 | 30.07526 | 11.499024 | 37.876887 | 0 | 0 | 0 | 0 | 9.134199 | 0 | 0 | 24.974377 | 85.234541 | 55.744434 | 38.081556 | 18.607925 | 65.156597 | 0 | 20.601534 | 0 | 38.772799 | 40.398621 | 97.583779 | 0 | 11.499024 | 29.241502 | 0 | 11.499024 | 0 | 50.366578 | 13.089513 | 0 | 25.683286 | 97.583779 | 0 | 65.156597 | 0 | 81.86 | 0 | 0 | 0 | 0 | 0 | 72.834365 | 68.77308 | 14.219595 | 12.132734 | 115.186779 | 9.473726 | 15.627511 | 0 | 7.137667 | 17.268126 | 4.584803 | 1.760811 | 25.694374 | 13.889988 | 5.923733 | 3.44632 | 0.285714 | 50 | 4 | 8 | 0 | 0 | 0 | 4 | 4 | 8 | 4 | 4 | 8 | 15 | 0 | 0 | 0 | 8 | 7.294 | 204.3228 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 10 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCNCCCCCCNCC[N+]5=CC6=C(C=CC7=C6C8=C(N7)C=CC(=C8)OC)C=C5 |
3,358 | 13.265763 | 13.265763 | 0.11998 | -4.555171 | 0.542973 | 406.36 | 389.224 | 406.114042 | 152 | 0 | 0.418006 | -0.45919 | 0.45919 | 0.418006 | 1.103448 | 1.862069 | 2.586207 | 19.413189 | 10.072839 | 2.329361 | -2.153529 | 2.361542 | -2.218629 | 5.995895 | -0.135962 | 2.708901 | 1.954694 | 1,024.024098 | 21.018297 | 14.979747 | 14.979747 | 13.80788 | 8.579975 | 8.579975 | 6.163455 | 6.163455 | 4.110312 | 4.110312 | 2.731347 | 2.731347 | -3.17 | 2,752,654.937855 | 20.561341 | 8.457968 | 4.636896 | 163.124524 | 20.266706 | 12.710848 | 0 | 0 | 0 | 12.145604 | 4.983979 | 4.794537 | 13.171245 | 0 | 24.265468 | 24.265468 | 17.270454 | 28.937872 | 32.9157 | 28.247003 | 0 | 4.983979 | 0 | 12.280265 | 18.530553 | 65.854683 | 0 | 0 | 5.316789 | 24.546018 | 0 | 0 | 40.484069 | 10.913161 | 0 | 15.92144 | 54.72778 | 0 | 10.902925 | 0 | 91.68 | 37.026786 | 23.07231 | 0 | 16.466376 | 11.374773 | 6.066367 | 30.462312 | 18.199101 | 0 | 10.300767 | 9.84339 | 44.757656 | 0 | 16.171779 | 21.328721 | -0.312331 | -0.754683 | 11.520079 | -4.511338 | -0.949883 | 0 | 0.2 | 29 | 3 | 6 | 0 | 0 | 0 | 2 | 1 | 3 | 6 | 3 | 9 | 6 | 0 | 0 | 0 | 3 | 3.5072 | 99.8448 | 0 | 2 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 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 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F |
3,359 | 12.847708 | 12.847708 | 0.100612 | -1.890327 | 0.189693 | 478.484 | 459.332 | 478.074067 | 170 | 0 | 0.352266 | -0.476559 | 0.476559 | 0.352266 | 1.483871 | 2.258065 | 2.903226 | 32.167778 | 9.941994 | 2.670714 | -2.549958 | 2.407642 | -2.823135 | 7.993778 | -0.257432 | 3.202628 | 1.78598 | 898.95975 | 22.595647 | 16.186189 | 17.819182 | 14.889413 | 8.794557 | 10.934856 | 6.238237 | 8.095877 | 4.456343 | 6.120356 | 3.115342 | 4.344514 | -2.27 | 8,026,143.739365 | 23.39431 | 9.902617 | 4.381454 | 182.84434 | 25.003569 | 11.703662 | 6.227901 | 11.063616 | 11.632165 | 5.969305 | 14.488984 | 13.866755 | 0 | 16.860567 | 11.761885 | 15.999875 | 12.862651 | 25.511374 | 38.460807 | 41.307435 | 0 | 30.423953 | 0 | 23.65408 | 37.835892 | 11.270144 | 0 | 0 | 5.316789 | 4.390415 | 0 | 23.52377 | 102.892663 | 30.402094 | 0 | 0 | 16.42658 | 0 | 0 | 0 | 169 | 35.743174 | 23.880554 | 0 | 36.961267 | 22.491426 | 16.661795 | 11.7916 | 0 | 0 | 20.842241 | 14.580253 | 24.499653 | 1.820879 | 37.693079 | 32.52254 | -1.87676 | -2.962548 | -0.775879 | -1.190847 | -0.158375 | 1.178258 | 0.6 | 31 | 3 | 13 | 0 | 2 | 2 | 0 | 1 | 1 | 12 | 3 | 16 | 11 | 0 | 1 | 1 | 3 | -1.5862 | 103.1903 | 1 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 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 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSCF |
3,360 | 11.16476 | 11.16476 | 0.138611 | -0.39875 | 0.603847 | 182.175 | 172.095 | 182.057909 | 70 | 0 | 0.16957 | -0.507679 | 0.507679 | 0.16957 | 1.230769 | 1.692308 | 2.076923 | 16.279938 | 10.064518 | 2.149455 | -2.045513 | 2.319886 | -1.968342 | 6.006408 | 0.098259 | 2.015308 | 3.284743 | 320.463093 | 10.008072 | 7.111696 | 7.111696 | 6.057749 | 3.840305 | 3.840305 | 2.635751 | 2.635751 | 1.681438 | 1.681438 | 1.059839 | 1.059839 | -1.71 | 665.051717 | 9.378574 | 3.346606 | 1.717752 | 75.070453 | 15.319582 | 22.811987 | 5.783245 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.923737 | 0 | 18.553556 | 0 | 20.114119 | 5.783245 | 0 | 0 | 0 | 13.344559 | 0 | 17.696186 | 0 | 17.248535 | 0 | 0 | 17.248535 | 0 | 21.102827 | 0 | 0 | 23.702547 | 12.132734 | 0 | 0 | 0 | 77.76 | 11.499024 | 15.007592 | 0 | 23.51703 | 0 | 12.132734 | 0 | 6.923737 | 0 | 0 | 5.106527 | 0 | 0 | 11.16476 | 27.407262 | -0.138611 | -1.438562 | 2.032963 | 0.186404 | 1.619118 | 0 | 0.222222 | 13 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 4 | 2 | 0 | 0 | 0 | 1 | 1.3961 | 46.0579 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 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 | 1 | 1 | 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 | CCC(=O)C1=C(C=C(C=C1O)O)O |
3,361 | 13.0179 | 13.0179 | 0.038311 | -1.115613 | 0.577617 | 246.194 | 235.106 | 246.0652 | 94 | 0 | 0.330123 | -0.393569 | 0.393569 | 0.330123 | 1.588235 | 2.294118 | 2.882353 | 19.142227 | 10.169822 | 2.34617 | -2.13406 | 2.264921 | -2.335491 | 4.904968 | -0.04617 | 2.645469 | 2.335396 | 524.852878 | 12.576986 | 8.667965 | 8.667965 | 8.024076 | 4.97982 | 4.97982 | 3.758393 | 3.758393 | 2.618683 | 2.618683 | 1.724878 | 1.724878 | -1.51 | 7,965.508655 | 11.960432 | 4.396577 | 2.14138 | 94.090142 | 14.949918 | 12.331868 | 0 | 5.817221 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 4.390415 | 0 | 0 | 0 | 6.420822 | 18.907692 | 19.340333 | 0 | 0 | 9.551078 | 0 | 24.856656 | 6.606882 | 32.852149 | 0 | 0 | 11.24901 | 4.390415 | 0 | 0 | 38.578948 | 4.736863 | 5.817221 | 12.648723 | 15.785918 | 0 | 0 | 0 | 104.55 | 42.108947 | 19.086017 | 0 | 6.420822 | 0 | 10.763943 | 0 | 4.983979 | 0 | 0 | 9.84339 | 19.019619 | 0 | 23.999546 | 18.33426 | -1.934543 | -1.115613 | 0 | -1.898759 | -0.404511 | 0 | 0.555556 | 17 | 3 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 3 | 8 | 2 | 0 | 1 | 1 | 2 | -1.6836 | 52.9003 | 0 | 2 | 2 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O |
3,362 | 14.353488 | 14.353488 | 0.036767 | -1.097698 | 0.684074 | 453.879 | 436.743 | 453.056148 | 158 | 0 | 0.327399 | -0.479673 | 0.479673 | 0.327399 | 1.4 | 2.1 | 2.733333 | 35.495693 | 9.954296 | 2.638297 | -2.430835 | 2.504659 | -2.702133 | 8.013158 | -0.159395 | 3.144298 | 1.62272 | 1,067.867331 | 21.955301 | 16.102913 | 17.675338 | 14.041418 | 8.986131 | 10.243748 | 7.608304 | 9.78639 | 5.250882 | 7.137383 | 3.893054 | 5.770962 | -2.59 | 4,159,133.087257 | 20.673452 | 6.984704 | 2.969082 | 179.271997 | 19.846321 | 40.292402 | 0 | 5.90718 | 5.90718 | 5.969305 | 9.589074 | 9.184952 | 0 | 11.761885 | 22.82397 | 32.903946 | 4.747022 | 10.586085 | 28.403649 | 41.14649 | 0 | 15.373362 | 0 | 42.975789 | 0 | 40.362654 | 0 | 11.257379 | 5.316789 | 4.390415 | 0 | 23.362825 | 55.151342 | 9.589074 | 12.740958 | 29.96571 | 22.722196 | 5.022633 | 11.257379 | 0 | 112.74 | 45.805463 | 23.880554 | 0 | 27.603712 | 0 | 0 | 41.784633 | 13.847474 | 0 | 10.473452 | 16.124035 | 18.730926 | 7.398452 | 38.483762 | 15.438149 | -0.185294 | -2.807821 | 2.168338 | 0 | 4.967932 | 0 | 0.368421 | 30 | 2 | 8 | 0 | 2 | 2 | 1 | 1 | 2 | 6 | 2 | 11 | 4 | 0 | 2 | 2 | 4 | 2.68782 | 106.626 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 3 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
3,363 | 14.112475 | 14.112475 | 0.055648 | -1.695255 | 0.751516 | 306.276 | 294.18 | 306.104065 | 114 | 0 | 0.137255 | -0.381138 | 0.381138 | 0.137255 | 1 | 1.590909 | 2.045455 | 19.145462 | 9.926493 | 2.340672 | -2.282055 | 2.27659 | -2.372778 | 5.24666 | -0.008553 | 3.11621 | 2.006201 | 707.748307 | 15.57914 | 11.34209 | 11.34209 | 10.566299 | 6.394759 | 6.394759 | 4.841874 | 4.841874 | 3.21278 | 3.21278 | 2.251965 | 2.251965 | -2.68 | 150,450.594908 | 14.26539 | 5.602447 | 2.837574 | 123.419485 | 5.106527 | 42.544773 | 0 | 0 | 0 | 0 | 0 | 28.112393 | 10.197364 | 0 | 6.066367 | 6.066367 | 11.629819 | 13.089513 | 13.887357 | 0 | 0 | 29.528927 | 0 | 18.690564 | 0 | 60.706275 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 34.635454 | 18.690564 | 11.634442 | 5.563451 | 43.508382 | 0 | 0 | 0 | 81.65 | 17.235492 | 13.887357 | 0 | 18.652964 | 0 | 12.132734 | 40.739253 | 0 | 0 | 20.165321 | 0 | 29.947714 | 0 | 7.571631 | 18.772242 | -1.750903 | -1.562183 | 3.021394 | 5.398097 | -0.147991 | 0 | 0.230769 | 22 | 1 | 7 | 0 | 0 | 0 | 1 | 2 | 3 | 7 | 1 | 9 | 5 | 0 | 0 | 0 | 3 | 0.7358 | 70.2988 | 0 | 1 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O |
3,364 | 12.141065 | 12.141065 | 0.282407 | -0.713333 | 0.495217 | 129.094 | 125.062 | 129.03384 | 48 | 0 | 0.346114 | -0.382659 | 0.382659 | 0.346114 | 1.777778 | 2.444444 | 2.888889 | 19.142229 | 10.56888 | 1.948272 | -1.892855 | 1.964121 | -2.124213 | 5.251302 | 0.616798 | 1.796568 | 3.336093 | 268.760412 | 6.853371 | 4.388127 | 4.388127 | 4.198377 | 2.202262 | 2.202262 | 1.449964 | 1.449964 | 0.794052 | 0.794052 | 0.392028 | 0.392028 | -1.39 | 104.200919 | 5.741406 | 1.847976 | 1.042171 | 49.537647 | 5.733667 | 5.817863 | 5.817221 | 0 | 0 | 5.689743 | 4.983979 | 9.184952 | 4.983979 | 0 | 0 | 0 | 0 | 6.196844 | 4.390415 | 5.817863 | 0 | 9.967957 | 0 | 0 | 5.733667 | 22.498345 | 0 | 0 | 11.423411 | 10.208278 | 0 | 0 | 9.967957 | 0 | 5.817221 | 0 | 10.991381 | 0 | 0 | 0 | 71.77 | 11.506964 | 9.184952 | 0 | 5.817863 | 0 | 6.196844 | 0 | 0 | 4.983979 | 4.983979 | 5.733667 | 12.141065 | 0 | 15.27713 | 0 | 4.305556 | -0.995741 | 0 | 0.771991 | 0 | 0 | 0 | 9 | 3 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 2 | 5 | 0 | 0 | 0 | 0 | 1 | -0.5088 | 29.2281 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC(=O)NC(=C1F)N |
3,365 | 13.222598 | 13.222598 | 0.032259 | -1.315925 | 0.471834 | 285.235 | 273.139 | 285.087332 | 108 | 0 | 0.312177 | -0.393567 | 0.393567 | 0.312177 | 1.35 | 2.1 | 2.75 | 19.143722 | 10.128473 | 2.435541 | -2.158643 | 2.312649 | -2.326471 | 5.807654 | -0.051101 | 2.93086 | 2.070664 | 649.854814 | 14.438793 | 10.087916 | 10.087916 | 9.524076 | 5.806173 | 5.806173 | 4.430788 | 4.430788 | 3.212412 | 3.212412 | 2.206802 | 2.206802 | -1.88 | 48,948.289047 | 13.119273 | 4.593616 | 1.810216 | 111.011696 | 25.790113 | 18.311899 | 23.209642 | 0 | 0 | 6.078174 | 4.5671 | 4.983979 | 14.358372 | 0 | 0 | 0 | 0 | 12.934202 | 24.44686 | 16.981741 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.405494 | 0 | 0 | 5.733667 | 10.208278 | 0 | 0 | 59.757399 | 4.736863 | 6.078174 | 6.227901 | 6.32732 | 0 | 11.163878 | 0 | 139.54 | 37.224856 | 14.60347 | 0 | 16.981741 | 0 | 0 | 10.89442 | 0 | 0 | 14.951936 | 15.577058 | 19.775345 | 0 | 10.822377 | 28.677828 | 5.713695 | -0.140747 | 0 | -4.383062 | -0.465436 | 0 | 0.5 | 20 | 5 | 9 | 0 | 1 | 1 | 0 | 2 | 2 | 9 | 4 | 10 | 2 | 0 | 1 | 1 | 3 | -1.8409 | 62.7028 | 0 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)F)N |
3,366 | 13.341778 | 13.341778 | 0.066303 | -4.775071 | 0.306172 | 365.214 | 352.11 | 365.053663 | 132 | 0 | 0.469171 | -0.387419 | 0.469171 | 0.387419 | 1.375 | 2.083333 | 2.75 | 31.204462 | 10.128374 | 2.447894 | -2.161138 | 2.384074 | -2.331971 | 7.458302 | -0.050388 | 2.995024 | 1.887565 | 812.236067 | 17.6459 | 11.79884 | 12.693267 | 11.170522 | 6.543769 | 8.074066 | 5.034557 | 6.27391 | 3.439443 | 3.924864 | 2.364201 | 2.705316 | -1.73 | 229,769.225951 | 17.104707 | 5.967028 | 3.100645 | 132.469085 | 30.470408 | 18.311899 | 23.209642 | 0 | 0 | 13.900871 | 9.090847 | 9.549027 | 14.358372 | 0 | 0 | 0 | 0 | 12.934202 | 38.215951 | 24.804438 | 0 | 19.519035 | 0 | 24.5398 | 12.340549 | 12.405494 | 0 | 0 | 5.733667 | 10.208278 | 0 | 7.822697 | 64.437694 | 13.825658 | 6.078174 | 6.227901 | 6.32732 | 0 | 11.163878 | 0 | 186.07 | 45.047553 | 19.168518 | 0 | 16.981741 | 0 | 10.89442 | 0 | 0 | 0 | 19.475683 | 20.257354 | 34.797528 | 0 | 28.096212 | 20.017137 | 5.517814 | -0.216974 | 0 | -5.461565 | -0.669526 | -4.775071 | 0.5 | 24 | 6 | 12 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 5 | 14 | 4 | 0 | 1 | 1 | 3 | -1.7239 | 73.6131 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)F)N |
3,367 | 14.083309 | 14.083309 | 0.021362 | -0.375762 | 0.795375 | 302.736 | 290.64 | 302.062219 | 106 | 0 | 0.247917 | -0.3132 | 0.3132 | 0.247917 | 1.190476 | 1.952381 | 2.714286 | 35.495691 | 9.996279 | 2.234584 | -2.177769 | 2.288741 | -2.272866 | 6.31546 | -0.116447 | 2.586162 | 2.262863 | 757.692238 | 14.982763 | 11.307163 | 12.063092 | 10.075387 | 6.435288 | 6.813252 | 4.758907 | 5.195343 | 3.450585 | 3.685682 | 2.346196 | 2.518299 | -2.2 | 72,040.139586 | 13.76801 | 5.295868 | 2.425753 | 126.227915 | 4.89991 | 12.361977 | 0 | 5.90718 | 0 | 0 | 9.786942 | 4.390415 | 0 | 0 | 23.733674 | 30.331835 | 23.197208 | 11.399071 | 9.184952 | 28.907191 | 0 | 0 | 4.992405 | 0 | 18.492338 | 64.431327 | 0 | 0 | 4.89991 | 10.077801 | 0 | 11.60094 | 25.211293 | 4.794537 | 5.817221 | 11.126903 | 47.456974 | 5.022633 | 0 | 0 | 32.67 | 0 | 9.184952 | 0 | 18.269157 | 27.548608 | 0 | 10.966277 | 43.445874 | 0 | 4.992405 | 11.60094 | 14.083309 | 6.054405 | 17.827487 | 0.514387 | 2.136361 | -0.523991 | 11.531705 | 0 | -0.021362 | 1.675478 | 0.125 | 21 | 0 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 5 | 1 | 0 | 0 | 0 | 3 | 3.2929 | 81.768 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F |
3,368 | 16.935283 | 16.935283 | 0.00553 | -1.910573 | 0.677833 | 422.493 | 391.245 | 422.210467 | 166 | 0 | 0.302566 | -0.457742 | 0.457742 | 0.302566 | 1.2 | 1.9 | 2.566667 | 19.147663 | 9.435572 | 2.738651 | -2.630558 | 2.698244 | -2.691786 | 5.918954 | -0.226539 | 2.935018 | 1.709655 | 837.549964 | 22.11252 | 17.87164 | 17.87164 | 13.898355 | 10.898734 | 10.898734 | 10.227479 | 10.227479 | 9.061512 | 9.061512 | 7.319651 | 7.319651 | -1.6 | 3,774,972.945684 | 21.625202 | 6.696932 | 2.570529 | 175.407164 | 14.949918 | 11.269811 | 12.390127 | 5.783245 | 0 | 5.969305 | 14.383612 | 4.390415 | 0 | 0 | 19.420579 | 50.518856 | 30.092446 | 6.103966 | 33.723944 | 17.535795 | 0 | 0 | 22.665793 | 83.09074 | 6.606882 | 11.649125 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 51.729509 | 19.120475 | 22.665793 | 65.716963 | 11.649125 | 0 | 0 | 0 | 100.9 | 52.481096 | 24.596666 | 4.390415 | 30.963616 | 25.683286 | 5.573105 | 6.923737 | 12.999757 | 6.923737 | 0 | 4.736863 | 21.766909 | 0 | 35.927196 | 22.603178 | -4.83382 | -1.992681 | 0 | 2.44889 | 4.246995 | 0 | 0.782609 | 30 | 2 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 7 | 3 | 3 | 0 | 3 | 4 | 2.4445 | 105.0386 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O |
3,369 | 12.592279 | 12.592279 | 0.009341 | -4.44047 | 0.888225 | 281.233 | 271.153 | 281.066363 | 104 | 0 | 0.415986 | -0.477583 | 0.477583 | 0.415986 | 1.05 | 1.75 | 2.4 | 19.413176 | 10.12616 | 2.299411 | -2.11743 | 2.313381 | -2.05995 | 5.946498 | -0.137098 | 2.382331 | 2.337931 | 638.311297 | 14.750712 | 10.108157 | 10.108157 | 9.376029 | 5.643395 | 5.643395 | 4.0543 | 4.0543 | 2.626378 | 2.626378 | 1.707393 | 1.707393 | -2.5 | 26,005.527726 | 13.920745 | 5.241818 | 3.085325 | 112.220606 | 10.423316 | 0 | 0 | 0 | 0 | 12.145604 | 0 | 4.794537 | 13.171245 | 0 | 18.199101 | 30.331835 | 5.687386 | 16.814289 | 23.07231 | 17.344078 | 0 | 0 | 0 | 6.176299 | 5.316789 | 59.65784 | 0 | 0 | 5.316789 | 24.546018 | 0 | 0 | 11.075833 | 6.176299 | 0 | 15.92144 | 48.530937 | 0 | 0 | 0 | 49.33 | 17.709055 | 17.965782 | 0 | 16.938224 | 0 | 12.132734 | 24.265468 | 12.132734 | 0 | 5.316789 | 5.106527 | 37.776837 | 0 | 11.018163 | 11.693026 | -0.395308 | -1.152707 | 10.583793 | -4.44047 | 0 | 0 | 0.071429 | 20 | 2 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 6 | 3 | 0 | 0 | 0 | 2 | 4.1472 | 68.128 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F |
3,370 | 13.310634 | 13.310634 | 0.186214 | -4.350619 | 0.727812 | 437.531 | 411.323 | 437.174868 | 162 | 0 | 0.415987 | -0.395045 | 0.415987 | 0.395045 | 0.833333 | 1.5 | 2.2 | 32.166582 | 10.119717 | 2.329069 | -2.359489 | 2.48984 | -2.471478 | 7.993772 | -0.137136 | 2.734195 | 1.471667 | 868.94653 | 21.139617 | 16.736409 | 17.552906 | 14.45284 | 10.267615 | 11.084111 | 7.662129 | 8.745906 | 5.690228 | 6.820497 | 4.076895 | 5.153002 | -1.74 | 6,669,991.190942 | 21.49047 | 9.176693 | 4.771315 | 178.819707 | 14.906347 | 0 | 0 | 0 | 0 | 6.176299 | 4.89991 | 0 | 13.171245 | 0 | 23.894619 | 43.297413 | 49.059505 | 23.545106 | 18.277773 | 23.136657 | 0 | 9.799819 | 0 | 22.388087 | 57.320087 | 48.028021 | 0 | 0 | 4.89991 | 24.546018 | 0 | 11.761885 | 67.326524 | 6.176299 | 0 | 11.984273 | 52.255536 | 0 | 0 | 0 | 29.95 | 11.73975 | 13.171245 | 0 | 6.606882 | 18.776899 | 54.622957 | 23.894619 | 6.066367 | 29.165378 | 9.799819 | 5.106527 | 39.931902 | 1.526576 | 8.620079 | 9.067184 | 1.008904 | 0 | 11.949812 | -3.480891 | 6.293101 | 0 | 0.454545 | 30 | 1 | 4 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 1 | 8 | 6 | 0 | 1 | 1 | 4 | 4.3081 | 113.5978 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO |
3,371 | 13.467739 | 13.467739 | 0.16544 | -0.539203 | 0.793248 | 303.293 | 289.181 | 303.10192 | 114 | 0 | 0.358401 | -0.461213 | 0.461213 | 0.358401 | 1.454545 | 2.227273 | 2.954545 | 19.142145 | 10.131351 | 2.285718 | -2.139313 | 2.260209 | -2.255698 | 5.985628 | 0.051552 | 2.858405 | 2.197254 | 769.38832 | 15.853007 | 12.167965 | 12.167965 | 10.524076 | 6.81299 | 6.81299 | 4.953029 | 4.953029 | 3.517409 | 3.517409 | 2.494109 | 2.494109 | -2.7 | 119,729.996573 | 14.246241 | 5.249746 | 2.144171 | 125.673057 | 9.636773 | 12.144541 | 5.693928 | 0 | 5.90718 | 5.969305 | 9.361637 | 14.168931 | 0 | 0 | 0 | 25.122838 | 7.047672 | 30.096404 | 18.716352 | 11.876485 | 0 | 14.450988 | 0 | 13.468494 | 13.654554 | 47.29495 | 0 | 5.687386 | 0 | 4.390415 | 0 | 0 | 39.982027 | 11.281619 | 5.817221 | 33.464119 | 24.526421 | 0 | 5.687386 | 0 | 64.43 | 11.786526 | 13.979489 | 0 | 30.316198 | 11.381314 | 0 | 29.426331 | 18.538509 | 0 | 4.983979 | 4.736863 | 20.079263 | 0 | 29.867918 | 0 | 1.431658 | -1.342268 | 3.958726 | 1.449171 | 2.130321 | 1.591877 | 0.266667 | 22 | 0 | 6 | 0 | 1 | 1 | 1 | 1 | 2 | 5 | 0 | 7 | 2 | 0 | 0 | 0 | 3 | 1.7737 | 75.276 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C |
3,372 | 13.554306 | 13.554306 | 0.096446 | -1.278486 | 0.856751 | 261.252 | 249.156 | 261.080121 | 98 | 0 | 0.340723 | -0.477497 | 0.477497 | 0.340723 | 1.473684 | 2.210526 | 2.894737 | 19.142145 | 9.957376 | 2.226784 | -2.259034 | 2.299707 | -2.235275 | 5.932659 | 0.069437 | 2.351175 | 2.534425 | 763.35562 | 13.731686 | 10.312503 | 10.312503 | 8.986071 | 6.09337 | 6.09337 | 4.933098 | 4.933098 | 3.705987 | 3.705987 | 2.735049 | 2.735049 | -2.17 | 21,785.983808 | 11.894476 | 3.912521 | 1.650552 | 107.64438 | 9.673627 | 11.380672 | 0 | 5.42879 | 0 | 5.969305 | 4.794537 | 9.184952 | 0 | 0 | 0 | 37.461566 | 17.624909 | 5.516701 | 14.29148 | 16.87223 | 0 | 4.5671 | 0 | 25.807221 | 0 | 45.497029 | 0 | 0 | 5.42879 | 4.390415 | 0 | 0 | 15.642932 | 6.420822 | 5.817221 | 35.30784 | 23.124115 | 0 | 10.902925 | 0 | 59.3 | 17.215317 | 13.979489 | 0 | 16.991517 | 11.937522 | 18.05064 | 12.263211 | 4.5671 | 6.923737 | 0 | 5.106527 | 15.330556 | 0 | 23.233492 | 9.235004 | 0.503416 | -1.775485 | 2.644799 | 2.868055 | 1.960163 | 0 | 0.285714 | 19 | 1 | 4 | 0 | 1 | 1 | 1 | 1 | 2 | 3 | 1 | 5 | 1 | 0 | 0 | 0 | 3 | 2.346 | 68.1573 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O |
3,373 | 16.86573 | 16.86573 | 0.040875 | -2.240047 | 0.645896 | 410.457 | 382.233 | 410.19048 | 160 | 0 | 0.189906 | -0.389712 | 0.389712 | 0.189906 | 1.275862 | 1.931034 | 2.551724 | 19.14885 | 9.440345 | 2.760029 | -2.625747 | 2.704272 | -2.701867 | 6.011134 | -0.223431 | 2.864916 | 1.870214 | 839.059259 | 21.56855 | 16.861296 | 16.861296 | 13.373917 | 10.203923 | 10.203923 | 9.843818 | 9.843818 | 8.778792 | 8.778792 | 7.254278 | 7.254278 | -1.44 | 2,207,587.168321 | 20.817504 | 6.048792 | 2.188483 | 168.037321 | 15.319582 | 18.379608 | 17.23525 | 0 | 0 | 0 | 9.589074 | 8.78083 | 0 | 0 | 19.923495 | 55.747159 | 16.747887 | 6.103966 | 33.689487 | 11.56649 | 0 | 0 | 28.583699 | 63.579129 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 57.038406 | 9.589074 | 28.583699 | 40.033676 | 23.801165 | 0 | 0 | 0 | 94.83 | 70.302523 | 24.908657 | 8.78083 | 24.835569 | 0 | 6.07602 | 19.075777 | 13.847474 | 0 | 0 | 0 | 32.095828 | 0 | 24.349524 | 31.881464 | -6.808051 | -3.24343 | 0 | 0.427239 | 3.964092 | 0 | 0.727273 | 29 | 3 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 3 | 7 | 2 | 3 | 0 | 3 | 4 | 1.8437 | 100.2234 | 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 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F |
3,374 | 17.148977 | 17.148977 | 0.025814 | -2.282224 | 0.583274 | 494.575 | 458.287 | 494.247995 | 194 | 0 | 0.31116 | -0.457154 | 0.457154 | 0.31116 | 1.2 | 1.828571 | 2.428571 | 19.148854 | 9.440325 | 2.761749 | -2.625756 | 2.704967 | -2.70233 | 6.011413 | -0.223906 | 2.958067 | 1.718524 | 1,029.179093 | 26.353007 | 21.230579 | 21.230579 | 15.941084 | 12.334619 | 12.334619 | 12.511837 | 12.511837 | 9.581915 | 9.581915 | 7.591377 | 7.591377 | -1.93 | 25,870,406.633836 | 26.142061 | 7.782799 | 3.276903 | 204.342865 | 14.949918 | 11.772726 | 18.058887 | 5.783245 | 0 | 5.969305 | 14.383612 | 8.78083 | 0 | 0 | 19.923495 | 76.518371 | 16.747887 | 11.518957 | 38.114359 | 17.535795 | 0 | 0 | 33.99869 | 84.35034 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 57.901184 | 19.120475 | 33.99869 | 60.804888 | 23.801165 | 0 | 0 | 0 | 100.9 | 81.686819 | 24.596666 | 8.78083 | 24.835569 | 0 | 6.07602 | 19.075777 | 34.618686 | 0 | 0 | 4.736863 | 37.809213 | 0 | 37.531015 | 23.155529 | -7.865906 | -3.940162 | 0 | 0.248612 | 9.145032 | 0 | 0.740741 | 35 | 2 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 8 | 3 | 3 | 0 | 3 | 4 | 3.4407 | 123.5516 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F |
3,375 | 13.473793 | 13.473793 | 0.09038 | -0.230488 | 0.622733 | 406.52 | 378.296 | 406.220958 | 154 | 0 | 0.139175 | -0.322363 | 0.322363 | 0.139175 | 0.7 | 1.233333 | 1.766667 | 19.143519 | 9.959647 | 2.310642 | -2.344644 | 2.199733 | -3.27684 | 5.480534 | -1.021645 | 2.782753 | 1.430903 | 899.088473 | 20.760938 | 17.029067 | 17.029067 | 14.686673 | 10.595432 | 10.595432 | 7.96154 | 7.96154 | 5.93066 | 5.93066 | 4.317607 | 4.317607 | -2.82 | 9,459,757.866543 | 20.452682 | 9.788326 | 5.20561 | 176.620432 | 9.799819 | 43.855308 | 0 | 0 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 36.407855 | 60.170408 | 11.126903 | 6.544756 | 18.58065 | 6.07602 | 0 | 0 | 0 | 6.041841 | 32.723782 | 113.263588 | 0 | 0 | 9.799819 | 8.78083 | 0 | 0 | 32.723782 | 0 | 11.634442 | 22.732195 | 84.938792 | 0 | 6.07602 | 0 | 8.88 | 0 | 8.78083 | 0 | 17.676283 | 0 | 43.850685 | 34.728829 | 4.89991 | 30.331835 | 36.417508 | 0 | 26.947587 | 0 | 3.020277 | 0 | 3.379359 | -0.460976 | 23.959333 | 4.443605 | 5.210815 | 0 | 0.230769 | 30 | 2 | 2 | 0 | 1 | 1 | 3 | 0 | 3 | 0 | 2 | 4 | 6 | 0 | 1 | 1 | 4 | 2.551 | 116.3794 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1C[NH+](CC[NH+]1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F |
3,376 | 13.463657 | 13.463657 | 0.006286 | -0.243862 | 0.543861 | 404.504 | 378.296 | 404.206405 | 154 | 0 | 0.12273 | -0.297133 | 0.297133 | 0.12273 | 0.7 | 1.233333 | 1.766667 | 19.143519 | 9.959647 | 2.257979 | -2.391689 | 2.296593 | -2.473119 | 5.483214 | 0.11752 | 2.782753 | 1.430903 | 899.088473 | 20.760938 | 16.923494 | 16.923494 | 14.686673 | 10.378327 | 10.378327 | 7.655268 | 7.655268 | 5.616998 | 5.616998 | 4.010353 | 4.010353 | -2.82 | 9,459,757.866543 | 20.452682 | 9.788326 | 5.20561 | 176.620432 | 0 | 11.634442 | 0 | 0 | 0 | 0 | 9.799819 | 8.78083 | 0 | 0 | 66.749344 | 40.955823 | 32.723782 | 6.041841 | 8.78083 | 6.07602 | 0 | 9.799819 | 0 | 6.041841 | 32.723782 | 113.263588 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 42.523601 | 0 | 11.634442 | 22.732195 | 84.938792 | 0 | 6.07602 | 0 | 6.48 | 0 | 8.78083 | 0 | 17.676283 | 0 | 43.850685 | 29.82892 | 0 | 42.464569 | 34.084594 | 0 | 26.927315 | 0 | 4.833541 | 0 | 3.268225 | -0.487725 | 23.622971 | 4.369673 | 4.632667 | 0 | 0.230769 | 30 | 0 | 2 | 0 | 1 | 1 | 3 | 0 | 3 | 2 | 0 | 4 | 6 | 0 | 1 | 1 | 4 | 5.3852 | 118.132 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F |
3,377 | 15.445723 | 15.445723 | 0.124858 | -1.371957 | 0.692771 | 434.504 | 403.256 | 434.210467 | 170 | 0 | 0.192757 | -0.392761 | 0.392761 | 0.192757 | 1.258065 | 1.967742 | 2.645161 | 19.144209 | 9.455625 | 2.766539 | -2.599022 | 2.700313 | -2.641731 | 6.009933 | -0.226253 | 3.083174 | 1.615738 | 909.745596 | 22.560113 | 18.429964 | 18.429964 | 14.393467 | 11.19005 | 11.19005 | 10.96741 | 10.96741 | 9.027371 | 9.027371 | 8.048337 | 8.048337 | -1.41 | 7,509,644.746158 | 21.43647 | 6.339727 | 2.518441 | 181.028695 | 19.686781 | 12.778557 | 22.954652 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 19.923495 | 62.670896 | 16.747887 | 12.207933 | 33.66627 | 11.56649 | 0 | 0 | 28.583699 | 76.725184 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 58.154197 | 19.0628 | 28.583699 | 46.957414 | 23.801165 | 0 | 0 | 0 | 93.06 | 52.987878 | 19.802129 | 4.390415 | 36.378606 | 11.993926 | 0 | 12.15204 | 19.923495 | 13.847474 | 0 | 9.473726 | 27.869601 | 0 | 25.092936 | 21.269783 | -2.498702 | -2.276986 | 0 | 2.896143 | 6.647226 | 0 | 0.75 | 31 | 2 | 6 | 4 | 1 | 5 | 0 | 0 | 0 | 6 | 2 | 7 | 2 | 3 | 1 | 4 | 5 | 2.2747 | 108.5286 | 0 | 2 | 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 | 7 | 0 | 0 | 0 | 0 | 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 | CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C |
3,378 | 14.140986 | 14.140986 | 0.14302 | -0.535751 | 0.631326 | 313.288 | 301.192 | 313.086269 | 116 | 0 | 0.269757 | -0.313193 | 0.313193 | 0.269757 | 1.217391 | 1.956522 | 2.652174 | 19.142193 | 9.989461 | 2.253946 | -2.17318 | 2.297404 | -2.273369 | 6.194264 | -0.384437 | 2.659576 | 2.273997 | 848.214147 | 16.560113 | 12.192909 | 12.192909 | 10.986071 | 6.835061 | 6.835061 | 5.055998 | 5.055998 | 3.68294 | 3.68294 | 2.475525 | 2.475525 | -3.09 | 179,383.082531 | 14.83097 | 5.600502 | 2.565454 | 130.577624 | 4.89991 | 12.361977 | 0 | 5.90718 | 5.687386 | 0 | 19.90126 | 4.390415 | 0 | 0 | 12.132734 | 18.199101 | 30.307309 | 16.322382 | 14.108263 | 22.993637 | 0 | 0 | 4.992405 | 0 | 18.492338 | 69.523012 | 0 | 0 | 4.89991 | 15.765188 | 0 | 0 | 30.134604 | 4.794537 | 15.931539 | 11.126903 | 47.456974 | 0 | 0 | 0 | 75.81 | 10.740532 | 19.299271 | 0 | 29.414459 | 11.250838 | 0 | 35.231745 | 19.180406 | 0 | 4.992405 | 0 | 14.140986 | 0 | 28.114364 | 11.039705 | 1.11587 | -0.771157 | 10.11474 | 0 | -0.150154 | 1.562312 | 0.125 | 23 | 0 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 0 | 7 | 2 | 0 | 0 | 0 | 3 | 2.5477 | 83.4124 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F |
3,379 | 17.139755 | 17.139755 | 0.054977 | -2.235707 | 0.66841 | 452.494 | 422.254 | 452.201045 | 176 | 0 | 0.192757 | -0.389712 | 0.389712 | 0.192757 | 1.21875 | 1.90625 | 2.5625 | 19.148854 | 9.4403 | 2.801064 | -2.627462 | 2.720504 | -2.705963 | 6.01127 | -0.24847 | 3.114621 | 1.660306 | 960.136107 | 23.482763 | 18.730579 | 18.730579 | 14.765475 | 11.251041 | 11.251041 | 11.020424 | 11.020424 | 9.179283 | 9.179283 | 7.919416 | 7.919416 | -1.48 | 10,966,924.341269 | 22.319048 | 6.344286 | 2.318525 | 185.194231 | 19.686781 | 12.778557 | 28.623412 | 0 | 0 | 0 | 9.589074 | 8.78083 | 0 | 0 | 12.999757 | 63.676727 | 16.747887 | 12.207933 | 38.056685 | 11.56649 | 0 | 0 | 22.665793 | 82.393944 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 63.822957 | 19.0628 | 22.665793 | 46.957414 | 23.801165 | 0 | 0 | 0 | 93.06 | 76.275695 | 19.802129 | 8.78083 | 24.835569 | 0 | 6.07602 | 19.075777 | 20.771212 | 0 | 0 | 9.473726 | 44.833645 | 0 | 25.060918 | 21.130653 | -6.299108 | -3.531015 | 0 | -0.151172 | 5.872746 | 0 | 0.75 | 32 | 2 | 6 | 4 | 1 | 5 | 0 | 0 | 0 | 6 | 2 | 8 | 2 | 3 | 1 | 4 | 5 | 2.3668 | 108.8776 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C |
3,380 | 17.291804 | 17.291804 | 0.040625 | -2.266789 | 0.602573 | 494.531 | 462.275 | 494.21161 | 192 | 0 | 0.302566 | -0.45774 | 0.45774 | 0.302566 | 1.2 | 1.885714 | 2.542857 | 19.148856 | 9.440283 | 2.802734 | -2.627439 | 2.720979 | -2.706356 | 6.011467 | -0.248635 | 3.160354 | 1.619282 | 1,067.918534 | 25.76722 | 20.599862 | 20.599862 | 16.121317 | 12.131737 | 12.131737 | 11.642567 | 11.642567 | 9.442203 | 9.442203 | 8.076362 | 8.076362 | -1.97 | 39,919,423.911591 | 24.712406 | 7.292778 | 2.945331 | 202.404949 | 19.317116 | 6.171675 | 29.447049 | 5.783245 | 0 | 5.969305 | 14.383612 | 8.78083 | 0 | 0 | 12.999757 | 63.676727 | 23.671624 | 12.207933 | 42.481558 | 17.535795 | 0 | 0 | 22.665793 | 89.317681 | 6.606882 | 23.801165 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 64.685734 | 28.5942 | 22.665793 | 53.881151 | 23.801165 | 0 | 0 | 0 | 99.13 | 82.245 | 19.490139 | 8.78083 | 24.835569 | 0 | 6.07602 | 25.999515 | 20.771212 | 0 | 0 | 14.210589 | 50.307308 | 0 | 37.073577 | 11.4601 | -6.456762 | -4.231274 | 0 | -0.345467 | 7.275852 | 0 | 0.730769 | 35 | 1 | 7 | 4 | 1 | 5 | 0 | 0 | 0 | 7 | 1 | 9 | 3 | 3 | 1 | 4 | 5 | 2.9376 | 118.4248 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C |
3,381 | 11.705926 | 11.705926 | 0.019766 | -1.044523 | 0.542353 | 332.311 | 320.215 | 332.068473 | 122 | 0 | 0.335817 | -0.507822 | 0.507822 | 0.335817 | 0.92 | 1.72 | 2.52 | 16.366076 | 9.906365 | 2.207884 | -2.160746 | 2.411831 | -2.028195 | 6.070027 | 0.069748 | 2.589924 | 2.219376 | 1,156.26489 | 17.551677 | 12.892675 | 12.892675 | 12.041714 | 7.567128 | 7.567128 | 5.666227 | 5.666227 | 4.103675 | 4.103675 | 3.036976 | 3.036976 | -3.6 | 608,134.946634 | 14.958721 | 5.488965 | 2.422051 | 141.287552 | 14.630206 | 17.092779 | 5.42879 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 18.199101 | 35.895287 | 28.645861 | 5.563451 | 19.424743 | 16.93855 | 0 | 0 | 0 | 0 | 0 | 76.45045 | 0 | 28.200114 | 5.42879 | 0 | 5.749512 | 0 | 16.18236 | 0 | 0 | 10.357989 | 69.875359 | 0 | 33.419846 | 0 | 87.74 | 5.969305 | 19.802129 | 0 | 16.741754 | 33.419846 | 0 | 30.331835 | 30.331835 | 0 | 0 | 4.417151 | 5.76291 | 0 | 23.367959 | 19.941868 | 2.099971 | -0.69069 | 15.684649 | 0 | 0 | 0 | 0 | 25 | 2 | 5 | 1 | 1 | 2 | 2 | 0 | 2 | 4 | 2 | 5 | 2 | 0 | 0 | 0 | 4 | 3.9686 | 93.1661 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O |
3,382 | 16.872814 | 16.872814 | 0.001532 | -1.921866 | 0.737909 | 376.468 | 347.236 | 376.204988 | 148 | 0 | 0.177852 | -0.389712 | 0.389712 | 0.177852 | 1.296296 | 1.962963 | 2.592593 | 19.14766 | 9.430278 | 2.738731 | -2.632741 | 2.69924 | -2.692535 | 6.010062 | -0.219449 | 2.850018 | 1.863657 | 787.182283 | 19.991199 | 16.458767 | 16.458767 | 12.415192 | 9.972554 | 9.972554 | 9.748043 | 9.748043 | 8.70315 | 8.70315 | 7.183176 | 7.183176 | -1.33 | 877,520.581195 | 19.00679 | 5.383489 | 1.997481 | 159.077552 | 10.213055 | 5.601051 | 17.23525 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 25.496599 | 63.518613 | 16.747887 | 6.103966 | 24.192544 | 11.56649 | 0 | 0 | 28.583699 | 70.752012 | 0 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 39.153322 | 9.589074 | 28.583699 | 53.378235 | 23.801165 | 0 | 0 | 0 | 74.6 | 34.121664 | 19.802129 | 4.390415 | 29.823124 | 19.262465 | 5.573105 | 19.075777 | 12.999757 | 13.847474 | 0 | 0 | 16.872814 | 0 | 24.209414 | 22.261858 | -4.588522 | -1.108489 | 0 | 4.677434 | 7.008825 | 0 | 0.727273 | 27 | 2 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 2 | 5 | 1 | 3 | 0 | 3 | 4 | 2.9233 | 98.5326 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O |
3,383 | 11.984815 | 11.984815 | 0.707037 | -1.001157 | 0.482565 | 130.078 | 127.054 | 130.017856 | 48 | 0 | 0.325347 | -0.311156 | 0.325347 | 0.311156 | 1.444444 | 2.111111 | 2.555556 | 19.14222 | 10.626561 | 1.930348 | -1.806643 | 1.735354 | -2.229117 | 4.826193 | 0.596573 | 1.796568 | 3.523898 | 312.833941 | 6.853371 | 4.271811 | 4.271811 | 4.198377 | 2.174581 | 2.174581 | 1.419861 | 1.419861 | 0.773964 | 0.773964 | 0.393362 | 0.393362 | -1.39 | 104.200919 | 5.741406 | 1.847976 | 1.042171 | 48.359279 | 4.983979 | 0 | 0 | 5.817221 | 5.559267 | 5.689743 | 9.778516 | 4.794537 | 4.390415 | 0 | 0 | 0 | 6.196844 | 0 | 4.390415 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 32.852149 | 0 | 0 | 11.24901 | 4.390415 | 0 | 0 | 9.967957 | 0 | 5.817221 | 0 | 15.785918 | 0 | 0 | 0 | 65.72 | 17.066231 | 13.979489 | 0 | 0 | 6.196844 | 0 | 0 | 4.983979 | 4.983979 | 0 | 0 | 11.984815 | 0 | 24.005 | 0 | -1.708194 | -0.991111 | 0 | 0.709491 | 0 | 0 | 0 | 9 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 5 | 0 | 0 | 0 | 0 | 1 | -0.7977 | 27.6414 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=C(C(=O)NC(=O)N1)F |
3,384 | 12.564531 | 12.564531 | 0.203346 | -4.329869 | 0.851796 | 309.331 | 291.187 | 309.134049 | 118 | 0 | 0.415914 | -0.485695 | 0.485695 | 0.415914 | 1 | 1.636364 | 2.181818 | 19.413177 | 10.065353 | 2.296862 | -2.197062 | 2.313483 | -2.15957 | 5.297204 | -0.137149 | 2.516474 | 2.130456 | 566.707964 | 16.001789 | 12.229858 | 12.229858 | 10.50335 | 7.039301 | 7.039301 | 4.931542 | 4.931542 | 3.287869 | 3.287869 | 2.123507 | 2.123507 | -2.01 | 84,553.517706 | 16.362055 | 7.312921 | 4.494854 | 127.473222 | 10.053652 | 11.853478 | 0 | 0 | 0 | 6.176299 | 0 | 0 | 13.171245 | 0 | 30.331835 | 43.421348 | 6.420822 | 5.563451 | 17.908108 | 0 | 0 | 5.316789 | 0 | 18.701087 | 13.592428 | 65.724207 | 0 | 5.749512 | 10.053652 | 13.171245 | 5.749512 | 0 | 13.592428 | 6.176299 | 0 | 23.651691 | 54.597304 | 0 | 0 | 0 | 21.26 | 11.73975 | 13.171245 | 0 | 6.103966 | 5.749512 | 30.661764 | 12.132734 | 0 | 37.379507 | 5.316789 | 4.736863 | 43.556508 | 0 | 0 | 3.053965 | 0.323133 | 0.428663 | 14.43294 | -3.809469 | 0.750194 | 1.847399 | 0.294118 | 22 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 5 | 6 | 0 | 0 | 0 | 2 | 4.435 | 79.7987 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F |
3,385 | 16.634553 | 16.634553 | 0.086539 | -1.692083 | 0.713251 | 336.447 | 307.215 | 336.210073 | 134 | 0 | 0.155201 | -0.389726 | 0.389726 | 0.155201 | 1.125 | 1.833333 | 2.541667 | 19.14766 | 9.43829 | 2.718718 | -2.631025 | 2.695797 | -2.680007 | 5.91389 | -0.224848 | 2.723175 | 1.820155 | 626.373501 | 17.543606 | 14.939788 | 14.939788 | 11.061133 | 9.394133 | 9.394133 | 9.437626 | 9.437626 | 8.604254 | 8.604254 | 6.791062 | 6.791062 | -0.74 | 228,931.90478 | 16.713622 | 4.701543 | 1.718504 | 142.875749 | 10.213055 | 5.66876 | 5.783245 | 0 | 0 | 0 | 4.794537 | 4.390415 | 0 | 0 | 19.420579 | 57.442593 | 23.168709 | 11.705017 | 19.398007 | 5.783245 | 0 | 0 | 22.665793 | 83.09074 | 0 | 11.649125 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 33.370077 | 4.794537 | 22.665793 | 65.716963 | 11.649125 | 0 | 0 | 0 | 57.53 | 28.203758 | 15.007592 | 4.390415 | 17.619057 | 32.104108 | 18.414748 | 0 | 6.07602 | 20.771212 | 0 | 0 | 16.634553 | 0 | 11.830436 | 21.862548 | -2.833086 | -0.059313 | 0 | 4.604484 | 5.793711 | 0 | 0.85 | 24 | 2 | 3 | 4 | 0 | 4 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 3 | 0 | 3 | 4 | 3.3322 | 89.0726 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 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 | CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F |
3,386 | 13.470735 | 13.470735 | 0.084437 | -4.367176 | 0.154321 | 591.784 | 547.432 | 591.310633 | 226 | 0 | 0.415987 | -0.46431 | 0.46431 | 0.415987 | 0.804878 | 1.463415 | 2.195122 | 32.166582 | 10.087687 | 2.329812 | -2.360575 | 2.4903 | -2.47386 | 7.993781 | -0.143977 | 2.961281 | 1.158907 | 1,105.836022 | 29.080929 | 24.262546 | 25.079043 | 19.846686 | 15.208971 | 16.025467 | 11.030313 | 12.11409 | 7.929019 | 9.059288 | 5.522665 | 6.598772 | -2.23 | 1,290,643,459.704224 | 31.700114 | 15.845154 | 9.649093 | 246.949962 | 14.536682 | 6.606882 | 0 | 0 | 0 | 12.145604 | 9.694447 | 0 | 13.171245 | 0 | 69.343286 | 49.718235 | 55.480327 | 16.938224 | 22.702645 | 29.105963 | 0 | 9.799819 | 0 | 80.678397 | 57.320087 | 48.028021 | 0 | 0 | 4.89991 | 24.546018 | 0 | 11.761885 | 68.189302 | 15.707699 | 0 | 70.274583 | 52.255536 | 0 | 0 | 0 | 36.02 | 11.73975 | 17.965782 | 0 | 5.969305 | 25.259846 | 74.009357 | 55.998727 | 6.066367 | 29.165378 | 16.723557 | 4.736863 | 45.875941 | 1.526915 | 20.757802 | 0 | 0.992007 | -0.084437 | 11.989894 | 5.329162 | 8.69605 | 0 | 0.59375 | 41 | 0 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 6 | 0 | 9 | 15 | 0 | 1 | 1 | 4 | 7.9997 | 160.081 | 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 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F |
3,387 | 13.439229 | 13.439229 | 0.095969 | -4.366103 | 0.213401 | 549.703 | 511.399 | 549.263683 | 208 | 0 | 0.415987 | -0.46431 | 0.46431 | 0.415987 | 0.868421 | 1.578947 | 2.315789 | 32.166582 | 10.119705 | 2.329668 | -2.360575 | 2.490153 | -2.47386 | 7.993779 | -0.143976 | 2.905685 | 1.231304 | 1,057.60412 | 26.959608 | 22.141226 | 22.957722 | 18.346686 | 13.708971 | 14.525467 | 9.969653 | 11.05343 | 7.179019 | 8.309288 | 4.992335 | 6.068442 | -2.23 | 299,076,166.30245 | 28.769792 | 13.714713 | 7.896033 | 227.855136 | 14.536682 | 6.606882 | 0 | 0 | 0 | 12.145604 | 9.694447 | 0 | 13.171245 | 0 | 50.080821 | 49.718235 | 55.480327 | 16.938224 | 22.702645 | 29.105963 | 0 | 9.799819 | 0 | 61.415932 | 57.320087 | 48.028021 | 0 | 0 | 4.89991 | 24.546018 | 0 | 11.761885 | 68.189302 | 15.707699 | 0 | 51.012118 | 52.255536 | 0 | 0 | 0 | 36.02 | 11.73975 | 17.965782 | 0 | 5.969305 | 25.259846 | 86.851 | 23.894619 | 6.066367 | 29.165378 | 16.723557 | 4.736863 | 45.716523 | 1.524752 | 20.561614 | 0 | 0.98781 | -0.095969 | 11.968032 | 1.298425 | 8.622147 | 0 | 0.551724 | 38 | 0 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 6 | 0 | 9 | 12 | 0 | 1 | 1 | 4 | 6.8294 | 146.23 | 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 | 3 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F |
3,388 | 15.129614 | 15.129614 | 0.130506 | -1.694874 | 0.677042 | 378.44 | 351.224 | 378.184252 | 148 | 0 | 0.189629 | -0.392761 | 0.392761 | 0.189629 | 1.37037 | 2.074074 | 2.740741 | 19.144207 | 9.456245 | 2.683864 | -2.595883 | 2.668144 | -2.623047 | 6.009769 | -0.18032 | 2.873457 | 1.781066 | 759.670927 | 19.775656 | 15.690438 | 15.690438 | 12.581188 | 9.722212 | 9.722212 | 9.286622 | 9.286622 | 8.233638 | 8.233638 | 6.928695 | 6.928695 | -1.37 | 1,040,099.567356 | 18.968576 | 5.81545 | 2.264679 | 157.506843 | 15.319582 | 18.379608 | 11.56649 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 19.923495 | 55.244243 | 16.747887 | 6.103966 | 29.299072 | 11.56649 | 0 | 0 | 28.583699 | 57.407453 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 51.369647 | 9.589074 | 28.583699 | 39.530761 | 23.801165 | 0 | 0 | 0 | 94.83 | 41.0968 | 24.908657 | 4.390415 | 42.799428 | 11.993926 | 0 | 12.15204 | 12.999757 | 6.923737 | 0 | 0 | 15.129614 | 0 | 24.128136 | 31.586537 | -2.920798 | -1.475661 | 0 | 3.552071 | 2.916767 | 0 | 0.714286 | 27 | 3 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 3 | 6 | 2 | 3 | 0 | 3 | 4 | 1.5056 | 95.3274 | 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 | CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O |
3,389 | 12.758154 | 12.758154 | 0.018972 | -4.489035 | 0.298454 | 458.473 | 429.241 | 458.191623 | 178 | 0 | 0.416045 | -0.49054 | 0.49054 | 0.416045 | 1.21875 | 1.96875 | 2.65625 | 19.413189 | 9.894217 | 2.389939 | -2.194578 | 2.361969 | -2.212366 | 5.66068 | -0.137907 | 2.987585 | 1.871599 | 792.181556 | 23.725404 | 17.487439 | 17.487439 | 15.074406 | 10.469817 | 10.469817 | 7.893519 | 7.893519 | 5.389849 | 5.389849 | 3.704679 | 3.704679 | -2.36 | 7,498,652.708259 | 25.896836 | 12.03413 | 8.291237 | 184.19899 | 25.162973 | 18.46036 | 0 | 0 | 0 | 12.145604 | 4.794537 | 0 | 13.171245 | 0 | 30.370447 | 43.379472 | 18.759549 | 17.771384 | 43.128755 | 5.969305 | 0 | 0 | 11.835812 | 56.592306 | 6.606882 | 54.133 | 0 | 5.749512 | 4.736863 | 13.171245 | 5.749512 | 0 | 51.314196 | 10.970836 | 11.835812 | 37.66756 | 48.569549 | 0 | 0 | 0 | 107.22 | 41.938861 | 33.285365 | 0 | 31.115943 | 19.262465 | 12.132734 | 18.208754 | 6.07602 | 12.15204 | 0 | 9.84339 | 43.521207 | 0 | 10.504861 | 39.210466 | -0.845413 | -1.547705 | 4.362202 | 1.47759 | -0.266542 | 0 | 0.521739 | 32 | 4 | 6 | 1 | 0 | 1 | 1 | 0 | 1 | 5 | 4 | 9 | 11 | 1 | 0 | 1 | 2 | 3.5604 | 110.9402 | 1 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O |
3,390 | 15.479612 | 15.479612 | 0.045706 | -1.35394 | 0.691028 | 436.52 | 403.256 | 436.226117 | 172 | 0 | 0.192757 | -0.392773 | 0.392773 | 0.192757 | 1.258065 | 1.967742 | 2.645161 | 19.14421 | 9.447272 | 2.767357 | -2.607833 | 2.704221 | -2.644318 | 5.920044 | -0.228354 | 3.083174 | 1.607255 | 868.130833 | 22.560113 | 18.689477 | 18.689477 | 14.393467 | 11.486473 | 11.486473 | 11.332796 | 11.332796 | 9.423722 | 9.423722 | 8.40629 | 8.40629 | -1.15 | 7,509,644.746158 | 21.682963 | 6.461053 | 2.576311 | 181.718298 | 19.686781 | 12.778557 | 22.954652 | 0 | 0 | 0 | 9.589074 | 4.390415 | 0 | 0 | 13.847474 | 74.348594 | 11.835812 | 12.207933 | 33.66627 | 11.56649 | 0 | 0 | 28.583699 | 89.566827 | 6.606882 | 11.649125 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 58.154197 | 19.0628 | 28.583699 | 59.799057 | 11.649125 | 0 | 0 | 0 | 93.06 | 52.987878 | 19.802129 | 4.390415 | 29.957785 | 31.256391 | 0 | 6.07602 | 13.847474 | 13.847474 | 0 | 9.473726 | 27.93146 | 0 | 25.190914 | 21.312804 | -2.189231 | -1.899328 | 0 | 0.871895 | 6.781485 | 0 | 0.833333 | 31 | 2 | 6 | 4 | 1 | 5 | 0 | 0 | 0 | 6 | 2 | 7 | 2 | 3 | 1 | 4 | 5 | 2.4987 | 108.6226 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 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 | CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C |
3,391 | 14.42214 | 14.42214 | 0.019626 | -0.369245 | 0.750508 | 387.886 | 364.702 | 387.151368 | 142 | 0 | 0.248222 | -0.308845 | 0.308845 | 0.248222 | 1.148148 | 1.888889 | 2.592593 | 35.495692 | 9.994075 | 2.261698 | -2.265123 | 2.298515 | -2.39368 | 6.315621 | -0.116805 | 2.796345 | 2.042979 | 864.255267 | 19.388541 | 15.582804 | 16.338733 | 13.045244 | 9.167199 | 9.545163 | 6.378411 | 6.814847 | 4.84124 | 5.076337 | 3.294783 | 3.466886 | -2.24 | 1,342,424.557005 | 19.519617 | 8.632309 | 4.199288 | 163.812459 | 9.799819 | 12.361977 | 0 | 5.90718 | 0 | 0 | 9.786942 | 4.390415 | 0 | 0 | 37.581148 | 43.421348 | 29.239049 | 11.399071 | 9.184952 | 28.907191 | 0 | 4.89991 | 4.992405 | 13.847474 | 37.623692 | 64.431327 | 0 | 0 | 4.89991 | 10.077801 | 0 | 11.60094 | 49.242556 | 4.794537 | 5.817221 | 24.974377 | 47.456974 | 5.022633 | 0 | 0 | 35.91 | 0 | 9.184952 | 0 | 18.269157 | 28.405978 | 25.321655 | 6.066367 | 35.231745 | 6.066367 | 23.739789 | 11.60094 | 14.42214 | 6.218587 | 21.228908 | 0.523918 | 2.234032 | -0.469182 | 11.793024 | 0 | 7.326351 | 0 | 0.333333 | 27 | 0 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 0 | 6 | 6 | 0 | 0 | 0 | 3 | 4.0049 | 108.499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F |
3,392 | 13.966636 | 13.966636 | 0.396481 | -0.95661 | 0.89375 | 244.265 | 231.161 | 244.089958 | 92 | 0 | 0.310187 | -0.480788 | 0.480788 | 0.310187 | 1.166667 | 1.833333 | 2.388889 | 19.142191 | 9.96931 | 2.152651 | -2.090854 | 2.256719 | -2.072242 | 5.758291 | -0.137863 | 2.382648 | 2.401364 | 563.961214 | 13.120956 | 9.929579 | 9.929579 | 8.592224 | 5.670131 | 5.670131 | 4.165235 | 4.165235 | 2.948361 | 2.948361 | 1.795098 | 1.795098 | -2.16 | 12,990.198175 | 12.300954 | 5.001423 | 2.39904 | 104.704615 | 5.106527 | 5.817221 | 0 | 0 | 0 | 5.969305 | 4.794537 | 4.390415 | 0 | 0 | 42.464569 | 24.117007 | 5.563451 | 5.917906 | 14.29148 | 5.969305 | 0 | 0 | 0 | 12.841643 | 0 | 59.911609 | 0 | 11.126903 | 0 | 4.390415 | 0 | 0 | 11.075833 | 4.794537 | 5.817221 | 18.405095 | 48.530937 | 0 | 11.126903 | 0 | 37.3 | 17.704432 | 9.184952 | 0 | 0 | 11.126903 | 5.563451 | 6.066367 | 19.056471 | 30.331835 | 0 | 5.106527 | 13.966636 | 0 | 10.843492 | 8.890206 | 1.737174 | -2.057422 | 13.74561 | 0 | 1.540969 | 0 | 0.133333 | 18 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 1 | 3 | 3 | 0 | 0 | 0 | 2 | 3.6808 | 67.8868 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O |
3,393 | 14.372638 | 14.372638 | 0.410755 | -0.980658 | 0.612944 | 330.355 | 311.203 | 330.126737 | 126 | 0 | 0.315696 | -0.425655 | 0.425655 | 0.315696 | 1 | 1.666667 | 2.25 | 19.142194 | 9.968 | 2.212495 | -2.168197 | 2.264997 | -2.231285 | 5.782051 | -0.18327 | 2.535078 | 2.129952 | 727.401576 | 17.68987 | 13.78446 | 13.78446 | 11.379918 | 7.607652 | 7.607652 | 5.440946 | 5.440946 | 3.545534 | 3.545534 | 2.312013 | 2.312013 | -2.69 | 191,134.703326 | 17.660547 | 7.725175 | 4.410976 | 139.758762 | 9.473726 | 5.817221 | 0 | 6.290027 | 0 | 11.938611 | 9.589074 | 4.390415 | 0 | 0 | 42.464569 | 24.117007 | 19.410926 | 5.917906 | 23.453215 | 11.938611 | 0 | 0 | 0 | 32.979144 | 0 | 59.911609 | 0 | 11.126903 | 0 | 4.390415 | 0 | 0 | 18.228637 | 19.0628 | 5.817221 | 32.252569 | 48.530937 | 0 | 11.126903 | 0 | 52.6 | 29.963764 | 13.979489 | 0 | 0 | 11.126903 | 5.563451 | 19.913841 | 19.056471 | 30.331835 | 0 | 9.473726 | 24.151832 | 0 | 22.894877 | 0 | 1.722838 | -2.217094 | 13.80684 | -0.980658 | 4.288032 | 0 | 0.263158 | 24 | 0 | 4 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 0 | 5 | 5 | 0 | 0 | 0 | 2 | 4.0485 | 87.571 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC(C)OC(=O)C |
3,394 | 13.501305 | 13.501305 | 0.084736 | -0.469631 | 0.503444 | 475.583 | 444.335 | 475.243519 | 182 | 0 | 0.246925 | -0.339083 | 0.339083 | 0.246925 | 0.828571 | 1.4 | 1.971429 | 19.143523 | 9.846713 | 2.496636 | -2.430689 | 2.363811 | -2.560483 | 5.930471 | -0.124651 | 3.2001 | 1.215402 | 1,081.35318 | 24.252502 | 19.798362 | 19.798362 | 17.048481 | 12.39389 | 12.39389 | 9.598737 | 9.598737 | 7.600046 | 7.600046 | 5.614159 | 5.614159 | -3.25 | 137,951,036.65066 | 23.489938 | 10.162448 | 4.937158 | 205.110415 | 15.116608 | 17.173367 | 0 | 5.90718 | 0 | 0 | 4.794537 | 8.78083 | 0 | 0 | 42.464569 | 79.753148 | 24.694805 | 6.668691 | 13.575367 | 11.594566 | 0 | 10.216698 | 0 | 37.140118 | 31.20287 | 101.624117 | 0 | 0 | 10.216698 | 14.468216 | 0 | 0 | 42.648975 | 4.794537 | 11.634442 | 42.728096 | 78.862772 | 0 | 0 | 0 | 35.58 | 5.538925 | 13.575367 | 0 | 23.459527 | 6.668691 | 62.131845 | 24.265468 | 0 | 42.464569 | 27.249342 | 0 | 27.002609 | 0 | 17.546708 | 3.060889 | 2.691672 | -0.292687 | 23.405952 | 3.441181 | 3.227009 | 0 | 0.344828 | 35 | 1 | 4 | 0 | 2 | 2 | 3 | 0 | 3 | 3 | 1 | 6 | 7 | 0 | 2 | 2 | 5 | 5.3054 | 134.2127 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 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 | 2 | 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 | C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F |
3,395 | 12.667562 | 12.667562 | 0.128125 | -4.860147 | 0.680178 | 276.214 | 265.126 | 276.072177 | 104 | 0 | 0.422575 | -0.32585 | 0.422575 | 0.32585 | 1.368421 | 1.947368 | 2.368421 | 19.413184 | 10.113472 | 2.380541 | -2.111934 | 2.370708 | -2.182376 | 5.918552 | -0.38759 | 2.267257 | 3.19482 | 512.397141 | 14.792529 | 10.115253 | 10.115253 | 8.624916 | 5.291236 | 5.291236 | 4.130748 | 4.130748 | 2.290565 | 2.290565 | 1.286653 | 1.286653 | -2.12 | 8,776.55306 | 14.939242 | 5.249619 | 3.668048 | 106.11708 | 5.316789 | 5.563451 | 0 | 5.90718 | 5.687386 | 6.176299 | 14.908855 | 0 | 13.171245 | 0 | 13.847474 | 12.132734 | 17.671659 | 4.923311 | 22.889093 | 17.281952 | 0 | 0 | 5.917906 | 20.023773 | 5.316789 | 33.876871 | 0 | 0 | 5.316789 | 24.546018 | 0 | 0 | 10.830491 | 10.970836 | 16.032224 | 19.410926 | 18.199101 | 0 | 0 | 0 | 72.24 | 34.175533 | 28.080101 | 0 | 5.687386 | 6.066367 | 12.132734 | 0 | 13.847474 | 0 | 5.316789 | 0 | 38.002686 | 0 | 20.779928 | 12.786826 | -2.564142 | -0.882865 | 2.338125 | -4.860147 | 3.149589 | 0 | 0.363636 | 19 | 1 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 8 | 3 | 0 | 0 | 0 | 1 | 3.2081 | 61.5661 | 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 | 0 | 1 | 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 | 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 | CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F |
3,396 | 14.798521 | 14.798521 | 0.056184 | -1.230712 | 0.89311 | 376.815 | 358.671 | 376.098998 | 136 | 0 | 0.24087 | -0.394518 | 0.394518 | 0.24087 | 1.230769 | 2.038462 | 2.807692 | 35.495692 | 9.909959 | 2.515053 | -2.365219 | 2.473837 | -2.456259 | 6.303857 | -0.122909 | 3.005335 | 2.024329 | 862.427919 | 18.31119 | 13.991052 | 14.746981 | 12.574553 | 8.429557 | 8.807521 | 6.324336 | 6.760771 | 4.921669 | 5.156766 | 3.863144 | 4.035247 | -1.99 | 1,172,032.477374 | 17.425138 | 6.627919 | 2.526671 | 155.0892 | 14.7433 | 5.817221 | 5.724986 | 5.90718 | 0 | 0 | 9.694447 | 4.390415 | 0 | 0 | 29.800041 | 24.265468 | 29.239049 | 25.445907 | 19.028343 | 23.195506 | 0 | 4.89991 | 0 | 5.724986 | 37.747943 | 64.431327 | 0 | 0 | 4.89991 | 10.077801 | 0 | 11.60094 | 48.76165 | 15.256386 | 5.817221 | 11.126903 | 42.464569 | 5.022633 | 0 | 0 | 53.01 | 11.542206 | 14.29148 | 0 | 25.603575 | 34.988561 | 0 | 10.966277 | 36.398202 | 4.89991 | 0 | 16.337803 | 20.932096 | 6.250084 | 16.187313 | 9.877749 | 0.290277 | -0.583593 | 11.528998 | 0 | 0.878187 | 0 | 0.315789 | 26 | 1 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 4 | 1 | 7 | 3 | 0 | 1 | 1 | 4 | 2.3513 | 95.5958 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1COC2(N1CC(=O)N(C3=C2C=C(C=C3)Cl)CCO)C4=CC=CC=C4F |
3,397 | 17.218649 | 17.218649 | 0.014059 | -2.301939 | 0.575586 | 500.579 | 469.331 | 500.18443 | 188 | 0 | 0.306058 | -0.449147 | 0.449147 | 0.306058 | 1.264706 | 1.941176 | 2.558824 | 32.166641 | 9.442457 | 2.777146 | -2.627127 | 2.7161 | -2.703657 | 8.132454 | -0.228192 | 2.989725 | 1.872869 | 983.597931 | 25.26722 | 19.776685 | 20.593181 | 15.828424 | 11.743628 | 12.729227 | 10.600325 | 11.478008 | 9.221015 | 9.895559 | 7.626305 | 8.415838 | -1.61 | 23,288,338.556123 | 25.481938 | 8.219134 | 3.009741 | 201.107393 | 9.84339 | 12.178298 | 17.053056 | 5.115277 | 0 | 5.969305 | 14.383612 | 13.171245 | 0 | 0 | 26.847232 | 61.591138 | 29.086615 | 6.103966 | 37.398247 | 28.629712 | 0 | 0 | 28.583699 | 76.923688 | 6.006623 | 23.801165 | 0 | 0 | 0 | 13.171245 | 0 | 11.761885 | 51.52643 | 19.120475 | 28.583699 | 53.378235 | 23.801165 | 0 | 0 | 0 | 80.67 | 75.003602 | 23.880554 | 8.78083 | 31.256391 | 11.761885 | 6.07602 | 19.075777 | 20.771212 | 0 | 0 | 4.736863 | 51.827734 | 0.395769 | 37.783504 | 10.706631 | -6.84049 | -3.29722 | -1.019485 | 0.159571 | 6.450652 | 0 | 0.72 | 34 | 1 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 1 | 9 | 4 | 3 | 0 | 3 | 4 | 4.43 | 120.8678 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF |
3,398 | 14.303426 | 14.303426 | 0.016554 | -0.356234 | 0.827096 | 342.801 | 326.673 | 342.093519 | 122 | 0 | 0.248187 | -0.309855 | 0.309855 | 0.248187 | 1.166667 | 1.958333 | 2.708333 | 35.495692 | 9.993229 | 2.311845 | -2.228911 | 2.350351 | -2.338709 | 6.315627 | -0.116809 | 3.390634 | 1.869283 | 845.010474 | 16.681434 | 13.005834 | 13.761763 | 11.63103 | 8.029047 | 8.407011 | 6.253871 | 6.690307 | 4.444675 | 4.679772 | 3.027165 | 3.199268 | -2.2 | 684,202.861719 | 15.33486 | 6.021408 | 2.821774 | 144.31691 | 4.89991 | 12.361977 | 0 | 5.90718 | 0 | 0 | 9.786942 | 4.390415 | 0 | 0 | 23.733674 | 49.091385 | 22.694293 | 11.399071 | 9.184952 | 28.907191 | 0 | 0 | 10.910311 | 12.841643 | 17.989423 | 64.431327 | 0 | 0 | 4.89991 | 10.077801 | 0 | 11.60094 | 24.708378 | 4.794537 | 11.735127 | 23.968546 | 47.456974 | 5.022633 | 0 | 0 | 32.67 | 0 | 9.184952 | 0 | 18.269157 | 34.323884 | 18.52903 | 6.066367 | 35.231745 | 6.066367 | 4.992405 | 11.60094 | 14.303426 | 6.172484 | 18.780054 | 0.540287 | 2.341888 | 0.13386 | 11.841409 | 2.293117 | 0.704588 | 0 | 0.263158 | 24 | 0 | 3 | 1 | 1 | 2 | 2 | 0 | 2 | 2 | 0 | 5 | 3 | 1 | 0 | 1 | 4 | 4.0731 | 93.435 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F |
3,399 | 15.019239 | 15.019239 | 0.338077 | -1.003171 | 0.475496 | 346.38 | 330.252 | 346.128155 | 128 | 0 | 0.128988 | -0.318848 | 0.318848 | 0.128988 | 0.730769 | 1.384615 | 2.038462 | 19.14355 | 9.761984 | 2.396346 | -2.370049 | 2.411948 | -2.374491 | 5.506449 | 0.476891 | 3.209671 | 2.142548 | 996.02369 | 17.984917 | 13.88796 | 13.88796 | 12.725217 | 8.277101 | 8.277101 | 6.033129 | 6.033129 | 4.608908 | 4.608908 | 3.497494 | 3.497494 | -3.27 | 1,751,761.600541 | 16.212102 | 6.559711 | 2.507425 | 149.937479 | 4.5671 | 17.173367 | 0 | 0 | 0 | 0 | 0 | 13.764809 | 0 | 0 | 60.663671 | 29.326004 | 17.957139 | 6.32732 | 8.78083 | 0 | 0 | 9.551078 | 0 | 5.538925 | 0 | 125.908575 | 0 | 0 | 0 | 8.78083 | 0 | 0 | 9.551078 | 5.538925 | 11.634442 | 16.690354 | 97.583779 | 0 | 0 | 0 | 17.82 | 5.538925 | 4.390415 | 4.390415 | 11.634442 | 5.563451 | 11.126903 | 18.199101 | 49.052843 | 34.898935 | 4.983979 | 0 | 30.482643 | 0 | 4.178286 | 0 | 1.065085 | -0.676616 | 22.429122 | 5.104814 | 0 | 0 | 0.045455 | 26 | 0 | 2 | 0 | 0 | 0 | 3 | 1 | 4 | 2 | 0 | 4 | 4 | 0 | 0 | 0 | 4 | 5.0015 | 96.749 | 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 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)N4C=CN=C4 |
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