smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
[NH2+]=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1 | 8.32 |
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 | 8.32 |
CC1[NH2+]C(c2cn(-c3ccccc3)nn2)C(O)C1O | 8.32 |
C=CCN1C(=O)N(CC=C)C(Cc2ccccc2)C(O)C(O)C1Cc1ccccc1 | 8.33 |
CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1 | 8.33 |
OC(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1 | 8.33 |
Cc1nc2ccccc2n1CCNC(=O)CC(C(=O)NC(CO)CC(=O)[O-])C(C)C | 8.33 |
Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1 | 8.33 |
O=C(CN1CCCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)c1cccc(=O)n1C2 | 8.33 |
CC1C=CC(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)C(=O)N1c1ccc(F)cc1 | 8.33 |
COc1ccc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)cc1OC | 8.33 |
CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)CC | 8.33 |
CC(C)=CC[NH+]1Cc2c(Cl)ccc3[nH]c(=S)n(c23)CC1C | 8.34 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2 | 8.34 |
FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 | 8.34 |
CNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C | 8.34 |
CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1 | 8.34 |
O=CNC1CCCCC1 | 8.34 |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 8.34 |
O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21 | 8.35 |
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 | 8.35 |
CC(=O)NCC1[NH2+]C(C)C(O)C(O)C1O | 8.35 |
CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-] | 8.35 |
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C | 8.35 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 8.35 |
N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1 | 8.35 |
O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1 | 8.35 |
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C | 8.35 |
NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1 | 8.36 |
O=C(NCc1c(F)cccc1Cl)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O | 8.36 |
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 | 8.36 |
O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 8.36 |
Cc1cc(-c2ncn(CC3CCC(C(=O)[O-])CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1 | 8.36 |
OC(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2C1 | 8.36 |
CN(CC1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1 | 8.36 |
Cc1cc(C(=O)NS(=O)(=O)c2ccc(NC(CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])nn12 | 8.36 |
c1ccc(C[NH+]2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1 | 8.36 |
N#Cc1cccc(-c2csc(Nc3cc(F)ccc3O)n2)c1 | 8.36 |
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(C)=[NH2+])C(C)C)C(=O)[O-] | 8.36 |
CC1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O | 8.36 |
N#CNC(Nc1ccncc1)=[NH+]Cc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 | 8.36 |
O=c1ncc2nc(Sc3ccc(F)cc3F)c(C3C=CNC=C3)cc2n1-c1c(Cl)cccc1Cl | 8.37 |
CN(C)C(=O)C(c1ccc(-c2ccc3ncnn3c2)cc1)C([NH3+])C(=O)N1CCC(F)C1 | 8.37 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.37 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.37 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.37 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.37 |
O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCCC1CO | 8.37 |
CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 | 8.37 |
[NH3+]CCc1c[nH]c2ccc(O)cc12 | 8.37 |
[NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3ncccc23)c1Cl | 8.37 |
CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC([NH3+])CC3)c2n1 | 8.37 |
NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(N)=O)C2CCCCC2)cc1 | 8.37 |
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(C[NH+]3CCCC3CO)cc2)c1 | 8.37 |
NC(=[NH2+])NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-] | 8.38 |
Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F | 8.38 |
CS(=O)(=O)c1ccc2c(c1)nc1n2CC([NH3+])C(c2cc(F)c(F)cc2F)C1 | 8.38 |
C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-] | 8.38 |
COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C | 8.38 |
COC(=O)NC(C(=O)N[NH+](CCCC1(Cc2ccccc2)C(=O)N(C2c3ccccc3CC2O)CC1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C | 8.38 |
CCC(C(=O)OC(C)(C)C)N1C(=O)C(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 | 8.38 |
CC(O)(C#Cc1ccc2ccn(-c3nc(N)ncc3Cl)c2c1)c1nccs1 | 8.38 |
CC(C)(C)OC(=O)NC(CC[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)Cc1ccccc1 | 8.39 |
C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12 | 8.39 |
CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O | 8.39 |
COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 | 8.39 |
C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)[O-])cc5c4c3)cc2)CC1 | 8.39 |
CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO | 8.4 |
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 | 8.4 |
CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O | 8.4 |
CC1(C)CCC(C)(C)c2cc(C(=NO)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21 | 8.4 |
CC(C)CC1NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O | 8.4 |
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-] | 8.4 |
CC1OC(C(NC(=O)C([NH3+])Cc2ccc(O)cc2)C(=O)[O-])C(O)C(O)C1O | 8.4 |
NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1 | 8.4 |
CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O | 8.4 |
O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1 | 8.4 |
N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 | 8.4 |
COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2 | 8.4 |
O=C(NC1c2ccccc2CC1O)C(OCc1cccc(F)c1F)C(O)C(O)C(OCc1cccc(F)c1F)C(=O)NC1c2ccccc2CC1O | 8.4 |
COc1cc(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)NC(C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1 | 8.4 |
CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1 | 8.4 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1 | 8.4 |
[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] | 8.4 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1 | 8.4 |
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O | 8.4 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8.4 |
CS(=O)(=O)c1cccc(-c2cc(N3CCC(c4cc(F)c(F)cc4F)C([NH3+])C3)ncn2)c1 | 8.4 |
COc1cc2ncnc(N3CCC(Oc4cnc5ccccc5n4)C3)c2cc1OC | 8.4 |
NC(=O)Nc1ccc2c(c1)C(=Cc1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2 | 8.4 |
O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br | 8.4 |
COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC | 8.4 |
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O | 8.4 |
C[NH2+]C(C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O | 8.4 |
Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 8.4 |
O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCC[NH2+]2)cc1F | 8.4 |
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)cc1 | 8.4 |
CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 | 8.4 |
Nc1nc(N)c2c(OCC3CC[NH+](Cc4ccccc4F)CC3)cccc2n1 | 8.4 |
CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4 | 8.4 |
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