smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O | 8.05 |
CC(C)(C)OC(=O)NCc1cn(C2CC(C(=O)N3CCCC3C=N)N(C(=O)CCCc3ccccc3)C2)nn1 | 8.05 |
CC(=O)NCC1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1 | 8.05 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1 | 8.05 |
COc1c(-c2nc3cc(NS(C)(=O)=O)ccc3o2)cc(C2=CCC=NC2=O)cc1C(C)(C)C | 8.05 |
Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1 | 8.05 |
CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 | 8.05 |
Cn1cc(C2=C(c3cn(CCCSC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21 | 8.05 |
CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1 | 8.05 |
C=C1CCC(OC2CC(O)(C(C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(O)C(C)O2)C2C=CC(C)C(C(O)=C3C(=O)C(C(C)C)N(C4OC(C)C(OC(N)=O)C(OC(C)=O)C4OC)C3=O)C12 | 8.05 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)O | 8.06 |
O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | 8.06 |
CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1 | 8.06 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 8.06 |
CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(O)C(N)=O | 8.06 |
O=C([O-])C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)[O-] | 8.06 |
O=C([O-])c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21 | 8.06 |
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 8.06 |
CC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC1CSSCC(C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(N)=O)C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC1=O | 8.07 |
CCCCCCCCC=CCCCCCCCC(=O)[O-] | 8.07 |
Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCc4nnn[nH]4)C(=O)[O-])cc3)c2c(=O)[nH]1 | 8.07 |
CC(O)C(CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1 | 8.07 |
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 8.07 |
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 8.07 |
CC(C)c1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1 | 8.07 |
CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21 | 8.07 |
Cc1ccc(CC([NH3+])CNc2nnc(-c3ccc4n[nH]cc4c3)s2)cc1 | 8.07 |
Cc1ccc(C(=O)Nc2ccc(C[N+]3CC[N+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 8.07 |
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 8.07 |
CCC(O)(CC)c1ccc2cc(-c3[nH]nc4cc(-c5ccccc5)sc34)[nH]c2c1 | 8.07 |
COc1ccc2c(c1)CC[NH2+]C2c1ccc(S(N)(=O)=O)cc1 | 8.07 |
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC(C)(C)Oc2sc(CC(C)(C)C)cc21 | 8.07 |
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC=O)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(N)=O | 8.07 |
COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C | 8.08 |
Oc1ccc(C2Oc3ccc(O)cc3C3CC(F)(F)CC32)cc1 | 8.08 |
O=C([O-])c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 | 8.08 |
CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-] | 8.08 |
CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O | 8.08 |
NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | 8.08 |
CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1 | 8.08 |
Cc1cc2ccccc2c(-c2ccc(C(=O)NCC[N+]3CCOCC3)cc2)n1 | 8.08 |
CCC(CC)Oc1cc(C(=O)[O-])cc(N)c1NC(C)=O | 8.08 |
C[NH+](C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1 | 8.08 |
CC1=C(C(=O)NC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)Cc2ccccc21 | 8.08 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 8.08 |
Nc1c2c(nc3ccccc13)CCCC2 | 8.09 |
CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCCC[NH3+])B(O)O | 8.09 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O | 8.09 |
CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 8.09 |
CC1C[NH+](Cc2ccc(F)cc2)C(C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl | 8.09 |
Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[N+]3CCCC3)cc1)C2=O | 8.09 |
CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1 | 8.09 |
O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1 | 8.09 |
CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(N)=[NH2+])CC1 | 8.09 |
COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CC(C)C)c1OC | 8.09 |
O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 8.09 |
CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1 | 8.09 |
C[NH+]1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1 | 8.09 |
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O | 8.1 |
CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | 8.1 |
CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-] | 8.1 |
NC(=[NH2+])c1ccc2nc(-c3ncccc3O)[nH]c2c1 | 8.1 |
O=C([O-])c1cccc(O)c1O | 8.1 |
CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O | 8.1 |
Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 8.1 |
O=C([O-])Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 8.1 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-] | 8.1 |
CCOc1ccc(C=CC(=O)OC)cc1CC(=O)NC(C(=O)NC(CC(=O)[O-])C(O)CSCc1c(F)cccc1Cl)C(C)C | 8.1 |
CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O | 8.1 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8.1 |
Cc1cccc2c(=O)[nH]c(CCC[NH+]3CC=C(c4ccc(F)cc4)CC3)nc12 | 8.1 |
Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F | 8.1 |
CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21 | 8.1 |
CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1 | 8.1 |
O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1 | 8.1 |
Cc1nc(C)c(-c2n[nH]c3c2C(=O)c2c(NC(=O)N[NH+]4CC[NH+](C)CC4)cccc2-3)s1 | 8.1 |
CC(C)C1C2C(C(=O)N1Cc1ccc(Cl)cc1)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21 | 8.1 |
O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1 | 8.1 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O | 8.1 |
CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCC[NH+]3CCCCC3)ccc12 | 8.1 |
N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12 | 8.1 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | 8.1 |
CSCCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(C=O)CC(=O)[O-] | 8.1 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCC)CC[NH2+]2)c1 | 8.1 |
CC(C)CNC(=O)C(C)[NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | 8.1 |
CCC[NH+]1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | 8.1 |
O=C(C[NH+]1CCC(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F | 8.1 |
CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CC[N+](C)CC1)C2(C)C | 8.1 |
CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1 | 8.1 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 8.1 |
Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21 | 8.1 |
COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(O)CO)cc1 | 8.1 |
COc1cc2ncc3c(N)nc(-c4cncc(OCC([NH3+])Cc5ccccc5)c4)cc3c2cc1OC | 8.1 |
C=Cc1cc(N(C)C)nc(S(C)(=O)=O)n1 | 8.1 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CO)C(=O)[O-] | 8.1 |
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 8.1 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | 8.1 |
Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 | 8.1 |
C[NH+](C)CCNC(=O)NCC1CCC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1 | 8.1 |
CC1(NC(=O)NC(C(=O)N2CC3C(C2C(=O)NC(CC2CCC2)C(O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1 | 8.1 |
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