smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
| 5.4
|
N#Cc1ccc(C(C(O)Cc2ccc(F)cc2)n2cncn2)cc1
| 5.4
|
[NH3+]C(Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-]
| 5.4
|
CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
| 5.4
|
CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1
| 5.4
|
COC1OC(C)C(O)C(O)C1O
| 5.4
|
Cc1cc(C#Cc2ccccc2C=NN2CCOC2=O)nc(N)n1
| 5.4
|
O=CC1C(NS(=O)(=O)[O-])CCN1C(=O)NC1CCC[NH2+]CC1
| 5.4
|
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
| 5.4
|
O=C([O-])c1ccccc1NC1CCCCC1
| 5.4
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-]
| 5.4
|
[NH3+]C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
| 5.4
|
C[N+](C)(C)CC(=O)[O-]
| 5.4
|
CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.4
|
O=C([O-])c1ccc(O)c(Cl)c1
| 5.4
|
O=S(=O)([O-])OCC1OC(OC2(COS(=O)(=O)[O-])OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C2OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-]
| 5.4
|
O=C([O-])c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1
| 5.4
|
Nc1nc(Nc2ccc(C(=O)[O-])cc2)sc1C(O)c1cccnc1
| 5.4
|
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(N)=O
| 5.4
|
CCCN(C(=O)NC(CSCc1ccc(Br)cc1)C(=O)[O-])C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
| 5.4
|
O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-]
| 5.4
|
COC(C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
| 5.4
|
[NH3+]C(CCS)C(=O)[O-]
| 5.4
|
CNC(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-]
| 5.4
|
C[NH+](C)C(Cc1c[nH]cn1)C(=O)[O-]
| 5.4
|
O=C(OCc1ccccc1)c1ccccc1
| 5.41
|
CCCCCCCCCCCCCC(=O)OC1C(CC(=O)NO)COC(CO)C1O
| 5.41
|
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)C)C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.41
|
O=C(c1ccccc1)c1cccc(OCC[NH+](O)CO)c1
| 5.41
|
CC(=O)NC1c2nc(C(=O)Nc3ccccc3)cn2C(CO)C(O)C1O
| 5.41
|
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
| 5.41
|
Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)[O-]
| 5.41
|
CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)[O-]
| 5.41
|
CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1ccccc1
| 5.41
|
CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1
| 5.41
|
CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)NC(C(=O)[O-])C(C)O
| 5.41
|
CC(=O)N1CCCC(C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1
| 5.41
|
O=C(NCCC(F)(F)F)c1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1
| 5.41
|
CC1OC(O)C(O)C(O)C1O
| 5.42
|
NC(=[NH2+])c1ccc(NC(=O)c2ccccc2O)cc1
| 5.42
|
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
| 5.42
|
CCC(C)C([NH3+])C(=O)N1CCCC1C(O)[NH2+]C(C(=O)[O-])C(C)CC
| 5.42
|
CC(=O)C(C)O
| 5.42
|
CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12
| 5.42
|
CC1(C(=O)[O-])OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)[O-])OC2)CO1
| 5.42
|
CCCCCCCCCCOC=O
| 5.42
|
CC1=NC(C(=O)[O-])C(O)CN1
| 5.42
|
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)C(C)O
| 5.42
|
O=S(=O)([O-])OC(C(O)CO)C(O)C[S+]1CC(O)C(O)C1CO
| 5.42
|
Nc1cccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1
| 5.42
|
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
| 5.42
|
CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
| 5.43
|
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-]
| 5.43
|
O=C(NC(=O)c1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O
| 5.43
|
NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
| 5.43
|
C=O.CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(N)=O)C(C)O)C(C)O)C(C)O)C(C)C
| 5.43
|
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(C)(C)NC(C)=O)C1
| 5.43
|
O=C([O-])C(O)C(O)C(=O)[O-]
| 5.43
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O
| 5.43
|
CC(C)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)[O-]
| 5.43
|
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(N)=O)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C
| 5.43
|
CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
| 5.43
|
NC(=[NH2+])NC=CCC([NH2+]C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]
| 5.43
|
CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(N)=O
| 5.43
|
CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O
| 5.44
|
O=C(c1ccccc1)c1ccccc1
| 5.44
|
[NH3+]C(Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-]
| 5.44
|
Cc1cc(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)no1
| 5.44
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 5.44
|
COc1ccccc1C=NOCCC(=O)[O-]
| 5.44
|
[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-]
| 5.44
|
CCCCCCCC(=O)NC1=CC(=O)CCC1
| 5.44
|
CCCCCCCCOC1OC(CO)C(O)C1O
| 5.44
|
C[NH2+]C(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
| 5.44
|
COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1
| 5.44
|
CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O
| 5.44
|
COC(C(=O)NCC(N)=O)C(O)C(O)C(O)CCC(C)(C)C
| 5.44
|
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)[O-]
| 5.44
|
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
| 5.44
|
NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12
| 5.44
|
CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
| 5.45
|
[NH3+]CCCCC([NH3+])C(=O)[O-]
| 5.45
|
OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O
| 5.45
|
O=C(c1cc(Br)c(O)cc1O)N1Cc2ccccc2C1
| 5.45
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| 5.46
|
[NH3+]CCCCC([NH3+])C(=O)NC(CC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.46
|
CC(C)(C)c1o[nH]c(=O)c1CC([NH3+])C(=O)[O-]
| 5.46
|
C[NH+](C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
| 5.46
|
[NH2+]=C1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1
| 5.46
|
COc1cc(-c2ccc(OC)nc2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
| 5.46
|
COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(C)C)cc1
| 5.46
|
CC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C)C(C)C
| 5.46
|
Cc1ccccc1-n1ncc(C(=O)c2cccc(C3CCN(S(C)(=O)=O)CC3)c2)c1N
| 5.46
|
C[NH2+]CCCCNC(=O)N1CCC(NS(=O)(=O)[O-])C1CO
| 5.46
|
CC(C)CC1NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC1=O
| 5.46
|
COc1ccc(C2[NH2+]C(C)C(O)C2O)cc1
| 5.46
|
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1
| 5.46
|
CCCCCNC(=O)C(Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)NC(Cc1ccccc1)C(=O)[O-]
| 5.47
|
NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1
| 5.47
|
CC(=O)N(Cc1ccc(C(=O)N(CCC(=O)N2CCC(C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(N)=O)CC2)Cc2ccc(C[NH3+])cc2)cc1)CC(C)C
| 5.47
|
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