smiles_r,human_CL_mL_min_kg,human_VDss_L_kg,human_fup,human_thalf
C/[NH+]=C1/C[NH+](O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0.37,0.25,,
C1=C/COCc2cc(ccc2OCC[NH+]2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,0.58,3.82,0.01,27.7
C=C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)NC(CC)C(=O)[NH+](C)CC(=O)[NH+](C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)[NH+](C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)[NH+](C)C(CC(C)C)C(=O)[NH+](C)C(CC(C)C)C(=O)[NH+](C)C(C(C)C)C(=O)[NH+]1C,17.67,35.9,0.03,30.0
C=C1CC[C@]2(O)[C@@H]3Cc4ccc([O-])c5c4[C@]2(CC[NH+]3CC2CC2)[C@@H]1O5,14.4,,,
C=C1C[C@@H]2C(CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C=CC(=O)C=C12,145.0,,,
C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[NH+](C)C,38.33,58.48,0.01,18.0
C=CC(=O)[NH+]1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,5.56,1.1,0.05,2.9
C=CC(=O)[NH+]1CC[NH+](c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c([O-])cccc4F)c(F)cc23)[C@@H](C)C1,7.28,3.52,0.11,
C=CC[C@]1([C@H](C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O,13.33,,,
C=CC[NH+]1CC[C@@]23c4c5ccc([O-])c4OC2C(=O)CC[C@]3(O)[C@@H]1C5,23.5,,,
C=CC[NH+]1CCc2nc(N)sc2CC1,7.38,,,
C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C,6.47,,,
C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,3.87,,,
C=C[C@H]([NH3+])CCC(=O)[O-],0.74,,,
C=c1c(N)c([O-])c2c(c1[O-])N1C[C@@H]3[NH2+][C@@H]3[C@@]1(OC)C=2COC(N)=O,8.23,,,
CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,,,0.01,34.0
CC(=O)N(C[C@H](O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC[C@H](O)CO)c1I,1.44,,,
CC(=O)NC(CCS)C(=O)[O-],2.06,,,
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,8.0,,,
CC(=O)OCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)CSc3ccncc3)[C@@H]2SC1,6.36,,,
CC(=O)OCC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1,6.7,,,
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,1.45,,,
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)[O-],10.71,,,
CC(=O)[NH+]1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,8.4,,,
CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1,0.35,,,
CC(C(=O)[O-])c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,0.07,,,
CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[n-]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1,11.600000000000003,0.77,,
CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2,2.94,,,
CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1SCCC2,1.86,,,
CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1,8.1,,,
CC(C)(C)[NH2+]C[C@@H](O)c1cc([O-])cc([O-])c1,4.0,,,
CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1,7.89,,,
CC(C)(ON=C(C(=O)CC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],1.88,,,
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-],1.67,,,
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[NH+]1CCC([NH3+])(C(=O)[O-])CC1,3.97,,0.75,
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[n-]ncc4c3)c3ccccc3n2)c1,2.73,3.07,,19.0
CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,4.31,5.2,0.01,91.0
CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)([NH3+])C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)C1C(=O)[O-],,10.0,0.01,20.0
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,18.86,,,
CC(C)[NH+](CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,2.7,,,
CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1,2.54,,,
CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1,4.7,,,
CC(C)[NH2+]C[C@@H](O)COc1ccc(COCCOC(C)C)cc1,3.55,,,
CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12,7.69,,,
CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12,13.67,,,
CC(C)[NH2+]C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1,2.14,,,
CC(C)[NH2+]c1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0.79,0.46,0.02,4.32
CC(CO)(CO)[NH2+]Cc1cc2c3ccccc3ccc2c2ccccc12,8.44,,,
CC(NC(=O)[NH+](CCCl)N=O)C(N)=O,9.0,0.76,,
CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1,36.0,,,
CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)[NH+]1C(C(=O)[O-])C[C@@H]2CCCC[C@@H]21,1.67,,,
CC/C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,1.4,,,
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Oc2ccc(CC(NC(=O)c3ccc(NCc4cnc5nc(N)[n-]c(=O)c5n4)cc3)C(=O)[O-])cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21,,0.29,,0.44
CC1(C)S[C@H]2C(NC(=O)C(NC(=O)[NH+]3CCNC3=O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],2.52,,,
CC1(C)S[C@H]2C(NC(=O)C(NC(=O)[NH+]3CC[NH+](S(C)(=O)=O)C3=O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],2.71,,,
CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,,,0.04,34.0
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc([O-])cc2)C(C)(C)CCC1,23.48,,,
CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H]2O,5.49,,,
CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,1.77,,,
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,7.6,,,
CCC(C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@H]21,8.5,,,
CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O,0.35,,,
CCC1=C(C)C[NH+](C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)[NH2+]C3CCC(C)CC3)cc2)C1=O,0.76,,,
CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1,11.0,,,
CCCC([NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])C[C@@H]2CCCC[C@H]21)C(=O)OCC,6.19,,,
CCCC([NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])C[C@@H]2CCCC[C@H]21)C(=O)[O-],10.95,,,
CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC(CC)C(=O)[O-])c3ccc([O-])cc3)cc2S(=O)(=O)N1,,,0.01,2.36
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CC[NH+](CC4)CC5)cc3)cc2)[C@H]1O,,,0.09,1.6
CCCCCCCCCCCCCCCCCCCC(=O)[O-],0.16,0.14,,
CCCCCCC[NH+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1,29.0,,,
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,59.73,,,
CCCCC[C@H](O)CC[C@@H]1C2Cc3cccc(OCC(=O)[O-])c3C[C@@H]2C[C@@H]1O,7.14,,,
CCCCCc1cc([O-])c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21,3.33,,,
CCCC[C@@H]1CC(=O)[C@]2(O)O[C@H]3[C@@H]([NH2+]C)[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@@H]3O[C@@H]2O1,1.9,,,
CCCC[C@](C)(O)C/C=C\[C@H]1C(CCCCCCC(=O)OC)C(=O)C[C@@H]1O,240.0,,,
CCCC[NH+](CCCC)C[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,3.57,,,
CCCS(=O)(=O)N[C@H]1C[C@@H]([NH+](C)c2ncnc3[nH]ccc23)C1,,1.666666667,,4.0
CCC[C@H](C)[C@]1(CC)C(=O)NC(S)=[NH+]C1=O,3.02,,,
CCC[C@H]1CC(C(=O)N[C@@H]([C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)[NH+](C)C1,5.05,,,
CCC[C@H]1CC(C(=O)N[C@@H]([C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)O)[NH+](C)C1,1.98,,,
CCC[NH+](CC)C(CC)C(=O)Nc1c(C)cccc1C,15.86,,,
CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1,19.0,,,
CCC[NH2+][C@@H]1CCc2nc(N)sc2C1,8.2,,,
CCCn1c(=O)[n-]c(=O)c2[n-]cnc21,4.16,,,
CCN(CC)c1cc(C)n2ncnc2n1,3.79,,,
CCN1CC(C(=O)[O-])C(=O)c2ccc(-c3ccncc3)cc21,2.0,,,
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])C[C@@H]2CCCC[C@H]21,12.38,,,
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1Cc2ccccc2CC1C(=O)[O-],26.43,,,
CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C([NH3+])Cc1ccc(N(CCCl)CCCl)cc1,192.22,0.58,,0.04
CCOC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl,11.59,,,
CCOC(=O)C1=C(COCC[NH3+])[NH2+]C(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl,5.9,,,
CCOC(=O)NC1=C([NH+]2CC2)C(=O)C(NC(=O)OCC)=C([NH+]2CC2)C1=O,11.0,,,
CCOC(=O)Nc1c[n+]([NH+]2CCOCC2)no1,9.52,,,
CCOC(=O)[N-]Nc1ccc(N(CC)C[C@@H](C)O)nn1,3.79,,,
CCOCCn1c(N2CCC[NH+](C)CC2)nc2ccccc21,12.52,,,
CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[n-]c1=O,28.57,,,
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[NH+](Cc2ccc(F)cc2)CCO1,16.19,,,
CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)C(C)=N2,6.94,0.88,0.08,2.5
CC[C@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO,8.05,,,
CC[C@H](OC(C)=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,4.09,,,
CC[C@]1(C)CC(=O)NC1=O,0.19,,,
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+](C)C)c([O-])ccc3nc2-1,11.78,,,
CC[NH+](CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1,16.0,,,
CC[NH+](CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1,8.1,,,
CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,7.09,,,
CC[NH+]1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC,1.7,,,
CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,7.8,,,
CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,5.71,,,
CC[NH+]1CCN(c2ccc(Nc3cc([NH+](C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,9.19,26.67,0.03,33.5
CC[NH+]1C[C@@H](CC[NH+]2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,5.75,,,
CC[NH2+]C[C@H](O)c1ccc([O-])cc1,13.63,,,
CCc1ccc(CCOc2ccc(Cc3sc(=O)[n-]c3[O-])cc2)nc1,1.43,,,
CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12,7.7,,,
CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3,2.5,,,
CN(C)c1ccc([O-])c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,0.89,,,
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,1.27,,,
CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O,3.6,,,
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,0.05,,,
CN1c2ccccc2[C@H]([NH2+]CCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O,3.43,,,
CNS(=O)(=O)CCC1CCC2[N]CC(C3CC[NH+](C)CC3)C2C1,6.35,,,
COC(=O)C(c1ccccc1)C1CCCC[NH+]1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)[O-])c1,60.0,29.3,0.44,5.7
COC(=O)C(c1ccccc1)[C@@H]1CCCC[NH2+]1,9.44,,,
COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12,9.52,,,
COC(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@H]2C[C@@]2(C)[C@H](CC[C@]24CCC(=O)O4)[C@@H]13,2.38,,,
COC(=O)C1[C@H](OC(=O)c2ccccc2)CC2CC[C@@H]1[NH+]2C,32.0,,,
COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,0.44,0.73,0.02,30.0
COCC(=O)Nc1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)[NH+](C)C[C@H](O)CO)c1I,1.53,,,
COCC1=C(C(=O)[O-])[NH+]2C(=O)C(=NC(=O)C([NH2+]OC)c3csc(N)n3)[C@H]2SC1,2.38,,,
COCCCOc1ccnc(C[S@@+](O)c2nc3ccccc3[n-]2)c1C,6.0,,,
COCCOCC(CC1(C(=O)NC2CCC(C(=O)[O-])CC2)CCCC1)C(=O)[O-],2.3,0.25,,
COC[C@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2[NH+]1C,11.06,,,
COCc1c(-c2ccc(F)cc2)c(=CC[C@H](O)C[C@H](O)CC(=O)[O-])c(C(C)C)nc1=C(C)C,2.98,,,
COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12,13.0,,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C)CS[C@@H]12)c1csc(N)n1,2.0,,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1,0.245,0.08999999999999998,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)c1nsc(N)n1,2.15,,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,1.98,,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Cn3cc[n+]4ncccc34)CS[C@H]12)c1nsc(N)n1,2.1,0.24,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=CCS[C@H]12)c1csc(=N)[n-]1,1.79,,,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(=C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nsc(N)n1,1.7,0.27,,
COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl,5.67,,,
CO[C@@]1(NC(=O)CSC(F)F)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3CCO)CO[C@@H]21,4.17,,,
CO[C@]1(NC(=O)C(C(=O)[O-])c2ccc([O-])cc2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,1.32,,,
CO[C@]1(NC(=O)CSCC#N)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21,1.84,,,
CO[C@]1(NC(=O)Cc2cccs2)C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,2.89,,,
CO[C@]1([NH2+]C(O)=c2sc(=C(C(N)=O)C(=O)[O-])s2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,0.63,,,
COc1c(N2CC[NH2+][C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,2.85,,,
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br,0.6,,,
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+](CCCOc2ccc(F)cc2)C[C@@H]1OC,4.21,,,
COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2,2.53,,,
COc1cc2c(cc1OC)C[NH+](C(=O)C(C)[NH2+]C(CCc1ccccc1)C(=O)[O-])C(C(=O)[O-])C2,3.31,,,
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,0.21,2.05,0.01,111.0
COc1ccc(-n2nccn2)c(C(=O)[NH+]2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[n-]2)c1,,0.52,0.01,8.0
COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCC[NH+]2C)cc1,177.14,,,
COc1ccc(NC(=O)/C=C(C)\C=C\C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1,98.86,,,
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,2.21,,,
COc1ccc2c(c1)[NH2+][C@@H]([S@@+](O)Cc1ncc(C)c(OC)c1C)[NH2+]2,3.81,,,
COc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@H](C2)[NH+](C)CC[C@@]314,8.82,,,
COc1ccc2c3c1OC1C(=O)CC[C@]4(O)[C@H](C2)[NH+](C)CC[C@@]314,11.43,,,
COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)[NH+](C)CC[C@]341,11.0,,,
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1,16.46,,,
COc1ccccc1OCC[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c12,8.7,,,
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[n-]n3)c2)nc1OCCO,9.05,,,
COc1ccnc(C[S@@+](O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,2.57,,,
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,2.03,2.17,0.55,14.0
CS(=O)(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,2.62,,,
CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,,,0.02,
C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc([O-])c([O-])c1,59.0,,,
C[C@@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CC[NH+](CCOCCO)CC1,17.54,,,
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@@H]3C[NH2+]C(C(=O)[NH+](C)C)C3)[C@H](C)[C@@H]12,3.49,,,
C[C@@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(S[C@H]3C[NH2+]C(C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@@H]12,0.4,,,
C[C@@H](O[C@@H]1OCC[NH+](Cc2nc(=O)[n-][n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.07,,,
C[C@@H](O[C@H]1OCC[NH+](Cc2nc(=O)[n-][n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.0,0.9400000000000001,,
C[C@@H](c1cc2ccccc2s1)N(O)C(N)=O,7.14,,,
C[C@@H]1C(=NC(=O)C([NH2+]OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],1.91,,,
C[C@@H]1CCC[C@@H](C)[NH+]1CCC[C@@](O)(c1ccccc1)c1ccccn1,2.34,,,
C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)c(C(=O)[O-])c3c(=O)ccn1c23,3.5,,,
C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,2.58,,,
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF,15.61,,,
C[C@@H]1[C@H](c2c(F)ccc(F)c2F)CC(NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)[NH+]1CC(F)(F)F,5.28,4.87,0.05,11.0
C[C@@H]1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@H]21,0.52,,,
C[C@@](Cc1ccc([O-])c([O-])c1)([NH2+]N)C(=O)[O-],18.0,,,
C[C@H](CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C,0.95,,,
C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1,28.1,,,
C[C@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C,15.9,,,
C[C@H](C[NH+]1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1,4.42,,,
C[C@H](O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@@H](C)[C@@H]12,2.77,,,
C[C@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1,20.0,,,
C[C@H]([NH2+]CCc1ccc([O-])cc1)[C@H](O)c1ccc([O-])cc1,8.67,,,
C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC[NH2+]1,3.19,,,
C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)[NH+]12,,,0.48,
C[C@H]1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1,0.43,,,
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,3.67,,,
C[C@]1(Cn2ccnn2)C(C(=O)[O-])[NH+]2C(=O)C[C@@H]2S1(=O)=O,2.91,,,
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@]12F,13.07,,,
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,0.14,,,
C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(=O)CC4,26.67,,,
C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O,,,0.52,27.0
C[NH+](C)C1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,1.4999999999999998,1.2,,
C[NH+](C)C1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,2.0,1.7,,
C[NH+](C)CCC(c1ccccc1)c1ccccn1,2.14,,,
C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,5.21,,,
C[NH+](C)CCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccccc2)cc1,1.21,,,
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,1.67,,,
C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,17.86,,,
C[NH+](C[C@H](O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)[NH+](C)C[C@H](O)CO)c1I,1.33,,,
C[NH+]1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,6.61,17.3,0.02,32.0
C[NH+]1CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,8.33,,,
C[NH+]1CCC[C@@H]1c1cccnc1,18.5,,,
C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2SCC4)CC1,0.57,,,
C[NH+]1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,41.67,18.83,,14.0
C[NH+]1CC[C@@]23c4c5ccc([O-])c4OC2C(=O)CC[C@@H]3[C@@H]1C5,19.16,,,
C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@@H]1C5,24.5,,,
C[NH+]1CC[NH+](/C=C2/[NH+]=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1,5.09,,,
C[NH+]1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,8.25,,,
C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,8.0,,,
C[NH+]=C1C[NH+](O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0.37,0.25,,
C[NH2+]C(C)C1CCC([NH3+])C(OC2C([NH3+])CC([NH3+])C(OC3OCC(C)(O)C([NH2+]C)C3O)C2O)O1,1.0,0.33,,
C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,9.6,,,
C[NH2+]CC[C@H](Oc1ccccc1C)c1ccccc1,3.63,,,
C[NH2+]C[C@@H](O)c1cccc([O-])c1,29.9,,,
C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,22.58333333,13.045,0.14,6.8
C[NH2+][C@@]1(c2ccccc2Cl)CCCCC1=O,16.3,,,
C[NH2+][C@H](C)[C@H](O)c1ccccc1,7.33,,,
C[NH2+][C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,38.0,,,
C[NH2+][C@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,3.09,,,
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,11.0,,,
Cc1c(OCC(F)(F)F)ccnc1C[S@@+](O)c1nc2ccccc2[n-]1,6.23,,,
Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,,2.71,0.3,44.5
Cc1cc([O-])c(C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)cn1,0.28,,,
Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1,5.8100000000000005,,0.07,43.5
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,7.59,,,
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,1.3,,,
Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1,1.7,,,
Cc1ccc(NC(=O)C2CCC[NH+](C(=O)c3c(C)cccc3F)[C@H]2c2ccc([NH2+]C3CCCC3)cc2)cc1C(F)(F)F,4.53,5.75,0.01,97.6
Cc1ccc2nc(N)[n-]c(=O)c2c1Sc1ccncc1,2.36,,,
Cc1cccc(C)c1OC[C@@H](C)[NH3+],6.3,,,
Cc1ccccc1OC[C@@H](O)C[NH2+]CCOc1ccc(C(N)=O)cc1,10.8,,,
Cc1cn([C@@H]2C=C[C@H](CO)O2)c(=O)[n-]c1=O,8.24,,,
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CC2,7.17,,,
Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[n-]1,0.59,,,
Cc1ncc([N+](=O)[O-])n1C[C@@H](C)O,0.4,,,
Cn1c(=O)c2[n-]cnc2n(C)c1=O,0.73,,,
Cn1cnc([N+](=O)[O-])c1Sc1[n-]cn[c+]2[n-]cnc12,57.0,,,
Fc1ccc([C@H]2CC[NH2+]C[C@@H]2COc2ccc3c(c2)OCO3)cc1,6.8,,,
N=C=N,20.0,,,
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc([O-])cc2)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C[NH3+])CSSCC(C(=O)[NH+]2CCCC2C(=O)NC(CCCC[NH3+])C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,7.61,0.11,,0.9
NC(=O)C[NH+]1CCCC1=O,1.3,,,
NC(=O)C[S@+](O)C(c1ccccc1)c1ccccc1,0.88,,,
NC(=O)N1c2ccccc2C=Cc2ccccc21,1.11,,,
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])[NH+]3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,1.92,,,
NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)cc1,3.2,,,
NC(=O)c1ccc2c(c1[O-])[C@]13CC[NH+](CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3,11.11,,0.72,9.0
NC(=O)c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1,5.0,,,
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N,41.67,,,
NNc1nncc2ccccc12,70.50000000000001,1.4999999999999998,,
NS(=O)(=O)c1cc(-c2nn[n-]n2)c(NCc2cccs2)cc1Cl,1.29,,,
NS(=O)(=O)c1cc2c(cc1Cl)[NH+]=CNS2(=O)=O,4.5,,,
Nc1ccn(C[C@H](CO)OCP(=O)([O-])[O-])c(=O)n1,2.3,,,
Nc1nc(=O)c2c([n-]1)[NH2+][C@@H]1O[C@@H]3COP(=O)([O-])O[C@@H]3C(O)(O)[C@@H]1[NH2+]2,3.02,0.3,,1.45
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,3.7,,,
Nc1nc([NH2+]C2CC2)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,13.07,,,
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[n-]1,9.36,,,
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0.51,,,
O=C(CCC(C(=O)[O-])[NH+]1CC[NH+](C(CCC(=O)NCC(O)CO)C(=O)[O-])Cc2cccc(n2)C[NH+](C(CCC(=O)NCC(O)CO)C(=O)[O-])CC1)NCC(O)CO,1.67,0.22,0.98,1.5
O=C(CO)NCCCOc1cccc(C[NH+]2CCCCC2)c1,6.73,,,
O=C(Cn1ccnc1[N+](=O)[O-])NCCO,1.73,,,
O=C(NC(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])C(=C[n+]3ccc(CCS(=O)(=O)[O-])cc3)CSC12)c1ccccc1)c1nc[n-]c1C(=O)[O-],1.7,0.21,,
O=C(NC[C@@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,5.6,,,
O=C(OCC[NH+]1CCCCCC1)C(c1ccsc1)C1CCCCC1,18.33,,,
O=C([O-])C1/C(=C\CO)O[C@H]2CC(=O)[NH+]12,3.6,,,
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@H]2C(NC(=O)C(O)c3ccccc3)C(=O)[NH+]12,0.33,,,
O=C([O-])C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@@H]2C(NC(=O)C(NC(=O)c3nc[n-]c3C(=O)[O-])c3ccccc3)C(=O)[NH+]12,1.7,0.21000000000000002,,
O=C([O-])C1C[C@H](C2CCCCC2)C[NH+]1C(=O)C[P@](=O)([O-])CCCCc1ccccc1,0.46,,,
O=C([O-])CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)C[NH+]2CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC2)CC1)C(=O)[O-])C(=O)[O-],0.566666667,2.05,0.35,41.6
O=C([O-])CCC(NC(=O)NC(CCCCNC(=O)c1ccc([18F])nc1)C(=O)[O-])C(=O)[O-],,,,3.47
O=C([O-])CCCCCC[NH2+]C1c2ccccc2CCc2ccccc21,29.55,,,
O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,48.33,,,
O=C([O-])CN1C(=O)C([NH2+]C(CCc2ccccc2)C(=O)[O-])CCc2ccccc21,0.35,,,
O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0.75,,,
O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],1.09,,,
O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O,0.38,,,
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1,1.43,,,
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)[NH+]1CC[NH+](CC2CC2)CC1,3.47,0.71,0.02,4.0
O=C1C=CC=CC1=C1[NH2+]C(=C2C=CC=CC2=O)[NH+](c2ccc(C(=O)[O-])cc2)[NH2+]1,0.8400000000000001,0.20000000000000004,,
O=C1CC2(CCCC2)CC(=O)[NH+]1CCCC[NH+]1CCN(c2ncccn2)CC1,28.3,,,
O=C1CN2Cc3c(ccc(Cl)c3Cl)[NH+]=C2N1,2.14,,,
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,3.1,,,
O=[P@@]1([NH+](CCCl)CCCl)[NH2+]CCCO1,2.54,,,
O=[P@@]1([NH2+]CCCl)OCCC[NH+]1CCCl,1.23,,,
O=c1[n-]c(=O)n([C@@H]2CCCO2)cc1F,0.98,,,
O=c1[n-]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,4.1,,,
O=c1c(CC[S@+](O)c2ccccc2)c([O-])n(-c2ccccc2)n1-c1ccccc1,0.82,,,
O=c1ncnc2[n-][n-]cc1-2,11.000000000000002,0.5800000000000001,,
OCC(O)CO,3.55,,,
OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,19.06,,,
OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@@H]3O)CC1O,1.68,,,
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCC[NH2+]1,0.41,,,
O[C@@](CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1,0.97,,,
O[P+](O)(O)C(Cl)(Cl)[P+](O)(O)O,2.2,,,
S=c1[n-]cnc2nc[n-]c12,11.0,,,
[2H]C([2H])([2H])C([2H])([2H])C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,5.1,7.4,,
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,0.68,2.33,0.14,10.0
[H]/[NH+]=C(/N=C([NH3+])[NH3+])N(C)C,7.4,0.64,,
[NH3+]C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Cl)CC[C@@H]12)c1ccccc1,4.45,,,
[NH3+]C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,6.1,,,
[NH3+]C(Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-],0.25,,,
[NH3+]C1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,1.46,,,
[NH3+]C[C@H](CC(=O)[O-])c1ccc(Cl)cc1,2.72,,,
[NH3+]C[C@H]1O[C@@H](O[C@H]2C(O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H]([NH3+])[C@@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O,1.35,,,
[O-]c1ccc(CC[NH2+]CCCCCC[NH2+]CCc2ccccc2)cc1[O-],36.0,,,
[O-]c1ccc2c(c1)C13CCCC[C@@]1(O)[C@H](C2)[NH+](CC1CCC1)CC3,40.0,,,
[O-]c1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@]4(O)[C@H](C2)[NH+](CC2CCC2)CC[C@@]314,29.7,,,
[O-]c1ncnc2[n-]ncc12,9.9,,,
[O-]c1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1,15.25,,,