smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
NC(=[NH2+])NCCCC(C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 | 7.85 |
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 | 7.85 |
CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)C(O)C(CC1CCCCC1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C | 7.85 |
CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)C3CCN(C(N)=[NH2+])CC3)CC2)c(C(C)C)c1 | 7.85 |
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C | 7.85 |
Cc1cc2[nH][nH]c(=O)[n+]2c2cc(-c3ccncc3)ccc12 | 7.85 |
COc1ccc2ncc(C#N)c(CC[N+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)c2c1 | 7.85 |
COCCON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 | 7.85 |
N#CN=C1SCCN1Cc1ccc(Cl)nc1 | 7.85 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Cc3ccccc3)CC[NH2+]2)c1 | 7.85 |
O=C([O-])CCC(NC(=O)NC(CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-] | 7.85 |
NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2 | 7.85 |
CC(C)CCn1nc(N2CCCC2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O | 7.85 |
COc1cc2nccc(Oc3ccc(-c4c[nH+]c(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC | 7.85 |
[NH3+]Cc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1 | 7.85 |
COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1 | 7.85 |
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)CC4)cc3OC)ncc2Cl)c1 | 7.85 |
CN1C(=[NH2+])NC(c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)C1=O | 7.85 |
Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 | 7.85 |
CC(=O)NC1C([NH2+]OC(=O)Nc2ccccc2)OC(CO)C(O)C1O | 7.85 |
Cc1c(C[N+]2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 | 7.85 |
CNC(=O)c1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)cn1 | 7.85 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 | 7.85 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1 | 7.85 |
CC(C)(C)c1ccc(C(=O)Nc2c[n+]3cc(-n4ccnc4)ccc3[nH]2)cc1 | 7.85 |
O=c1[nH]c2ccccc2c2ccccc12 | 7.85 |
C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | 7.85 |
Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12 | 7.85 |
CCCCn1c(-c2c(C)ccc3n[nH]cc23)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12 | 7.85 |
COc1cc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)cc(OC)c1OC | 7.85 |
C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] | 7.85 |
OCc1cc(-c2c[nH]nc2-c2ccc(F)cc2)ccn1 | 7.85 |
CC(C)(C)C1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1 | 7.85 |
Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)c(C)c1 | 7.85 |
CC1[NH2+]C(C#Cc2ccccc2)C(O)C1O | 7.85 |
CC1CCCC(CC2Cc3cc(O)cc(O)c3C(=O)O2)O1 | 7.85 |
COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(Cc2ccccc2)C(O)C(C)CO)cc1 | 7.85 |
Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1 | 7.85 |
CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(Nc3ccc4ccccc4n3)C2)C1=O | 7.85 |
CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1 | 7.85 |
Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC([NH3+])CC2)n1 | 7.85 |
CCSC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C | 7.86 |
CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O | 7.86 |
CC(C)(c1ccccc1)c1ccc(O)cc1 | 7.86 |
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 7.87 |
CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-] | 7.87 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CO)C(=O)[O-] | 7.88 |
CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(Br)c(=O)[nH]1 | 7.88 |
COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2C(C)C)c1OC | 7.88 |
CC(C)CC(NC(=O)c1ccncc1)C(=O)NCC(O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 | 7.89 |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1 | 7.89 |
CC=CCC(C)(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 7.89 |
CC(=O)NC(Cc1cccc(C(=O)[O-])c1O)B(O)O | 7.89 |
CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-] | 7.89 |
NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl | 7.89 |
CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C | 7.89 |
O=C([O-])CCC(CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1 | 7.89 |
CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1 | 7.89 |
CC=CCC(C)C(O)C(C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)C(C)CC(C)C)C(C)C)[NH+](C)OO | 7.89 |
CC(O)C(CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1 | 7.89 |
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 7.89 |
CC(=O)NC(=[NH2+])NCCCC1NC(=O)C(CCCC(=O)[O-])NC(=O)C(Cc2c[nH]cn2)N2C(=O)C(CC2O)NC(=O)C2CCCN2C1=O | 7.89 |
NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c1 | 7.89 |
CC(Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1 | 7.89 |
[NH3+]CC1CCCN1C(=O)C([NH3+])Cc1ccc(-c2ccccc2)cc1 | 7.89 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1cccnc1)C(C)(C)S(C)(=O)=O | 7.89 |
CN(CCCCC(=O)[O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1 | 7.89 |
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1 | 7.89 |
N#Cc1ccccc1Cn1c(N2CCCC([NH3+])C2)[nH+]c2ccccc2c1=O | 7.89 |
COc1nc2[nH]cc(C(=O)C(=O)N3CCC(O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1 | 7.89 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 | 7.89 |
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2 | 7.89 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 | 7.89 |
CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] | 7.89 |
CC(C[N+](C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N | 7.89 |
O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br | 7.89 |
CCCCC(CN(O)C=O)C(=O)N1CCCC1c1nc2ccccc2o1 | 7.89 |
O=C(C1CC([NH+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1 | 7.89 |
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2NC(C)=O)C1O | 7.89 |
CCC(C)(C)C1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1 | 7.89 |
NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1 | 7.89 |
CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3C=C3)[nH]n2)c2cccn2n1 | 7.89 |
COc1ccc2c(c1)C(CC(=O)NC(C(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(C)cc1)C(C)O)CC2=O | 7.89 |
Cc1ccccc1CNC(=O)C(CCc1ccccc1)NC(=O)C(NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)O | 7.89 |
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C | 7.89 |
CCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1 | 7.89 |
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1 | 7.89 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1 | 7.89 |
O=C(NOCCO)c1ccc2n[nH]cc2c1Nc1ccc(I)cc1F | 7.89 |
C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)CC23CC4CC(CC(C4)C2)C3)CC1O | 7.89 |
N=Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1 | 7.89 |
OCCC1CC1c1cncc(OCC2CC[NH2+]2)c1 | 7.89 |
[NH3+]CC(NC(=O)CC1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1 | 7.89 |
CCC(C)C1NC(=O)C(C)(NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C([NH3+])CCCNC(N)=[NH2+])CCCC=CCC=CC(C)(C(=O)NC(Cc2c[nH]cn2)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])C(C)C)C(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC1=O | 7.89 |
CSCCC([NH3+])C(=O)[O-] | 7.89 |
CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)CC[Si](C)(C)C)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccccc1 | 7.89 |
[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-] | 7.89 |
COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(O)cc2)cc1 | 7.89 |
CN(O)C(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-] | 7.89 |
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OC(C(F)(F)F)C1F | 7.89 |
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