smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=C([O-])c1ccc[nH]1 | 3.16 |
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 | 3.16 |
Oc1ccnc2ccccc12 | 3.16 |
C[N+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 3.16 |
O=c1c2ccccc2ncn1-c1ccccc1 | 3.16 |
O=C([O-])C(O)(c1ccccc1)c1ccccc1 | 3.17 |
CCC(CC)C(=O)Nc1cc(C(=O)[O-])ccc1NC(C)=O | 3.18 |
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 3.18 |
CCc1cc(CC[NH3+])ccc1O | 3.18 |
CCOC(=O)c1ccc2nc(N)sc2c1 | 3.18 |
O=CC1CCC[NH2+]1 | 3.19 |
COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1 | 3.19 |
CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO | 3.19 |
OCC1OC(O)C(O)C(O)C1O | 3.2 |
O=C([O-])c1ccnc(C(=O)[O-])c1 | 3.2 |
Cc1ccc2cc(C(=O)[O-])[nH]c2c1 | 3.2 |
O=C([O-])CC(O)C(=O)[O-] | 3.2 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 3.2 |
Nc1ncccc1OCc1ccccc1 | 3.21 |
Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1 | 3.22 |
OCC1NC(=NO)C(O)C(O)C1O | 3.22 |
OCC1[NH+]=C(NO)C(O)C(O)C1O | 3.22 |
CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-] | 3.22 |
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O | 3.22 |
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O | 3.22 |
OCC1(F)OCC(O)C(O)C1O | 3.22 |
O=C([O-])CCc1ccccc1 | 3.22 |
COC1OC(CO)C(O)C(O)C1O | 3.22 |
OC1COCC(O)C1O | 3.22 |
Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O | 3.22 |
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 3.22 |
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | 3.22 |
Cc1ncc2c(n1)N(C)C(=O)C(=N)C2 | 3.22 |
Cc1cc2c(cc1N)n(C)c(=O)n2C | 3.22 |
C[NH+](Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)[O-])OCO2 | 3.23 |
O=[N+]([O-])c1cccc2ncccc12 | 3.23 |
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 | 3.24 |
OCC1[NH2+]CC(O)C(O)C1O | 3.24 |
COC(=O)C([NH3+])Cc1c[nH]c2ccccc12 | 3.24 |
O=C1Cc2ccc(Br)cc2N1 | 3.24 |
Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)c1 | 3.24 |
NC(=[NH2+])c1ccccc1 | 3.25 |
O=[N+]([O-])c1ccc2n[nH]cc2c1 | 3.25 |
O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | 3.26 |
COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(C)=O | 3.26 |
O=C(c1ccc(O)cc1)N1CCOCC1 | 3.26 |
CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO | 3.26 |
OC(O)(C(F)(F)F)C(F)(F)F | 3.26 |
OCC1C(O)C(O)C(O)c2cnnn21 | 3.27 |
Nc1ncnc2c1ncn2C1OC(CSCCC(O)CO)C(O)C1O | 3.27 |
CSCCC([NH3+])C(=O)[O-] | 3.27 |
Nc1ccc2cc3ccc(N)cc3nc2c1 | 3.28 |
O=C(Nc1ccc(Cl)cc1)ON=C1NC(CO)C(O)C(O)C1O | 3.28 |
OCC1OC(NC(=S)N=NCc2ccc(C(F)(F)F)cc2)C(O)C(O)C1O | 3.28 |
C=CC[NH+](Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)[O-])OCO2 | 3.28 |
OCc1cccc(Oc2ccccc2)c1 | 3.28 |
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | 3.29 |
NC(=O)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)[O-] | 3.29 |
CC(=O)CCO | 3.3 |
CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] | 3.3 |
O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1 | 3.3 |
O=C([O-])CNC(=O)NC1CCCCC1 | 3.3 |
O=C([O-])CCCNC(=O)NC1CCCCC1 | 3.3 |
CC=CC(C)=CC1(C)SC(=O)C(C)=C1O | 3.3 |
C=CC=CC1(C)SC(=O)C(C)=C1O | 3.3 |
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 | 3.3 |
O=S(=O)([O-])CC[NH2+]C1CCCCC1 | 3.3 |
O=C([O-])CNC(=O)C(=O)[O-] | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O | 3.3 |
CNC(=[NH2+])NC(=O)NC | 3.3 |
CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-] | 3.3 |
Nc1nnc(N)c2[nH]cnc12 | 3.3 |
Clc1ccc(-c2noc(C3CCC[NH2+]C3)n2)cc1 | 3.3 |
CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-])C(C)O | 3.3 |
CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O | 3.3 |
Cc1c(CC(=O)[O-])sc2ccc(Cl)cc12 | 3.3 |
O=C([O-])Cc1csc2ccc(Cl)cc12 | 3.3 |
COc1ccc2c(CC(=O)[O-])coc2c1 | 3.3 |
O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1 | 3.3 |
[NH3+]Cc1ccc(Oc2ccccc2)cc1 | 3.3 |
COc1ccc2c(CC(=O)[O-])coc2c1 | 3.3 |
OC(CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1 | 3.3 |
CC(O)C[NH+]1CC2=C(C1)c1ccccc1Nc1ccccc12 | 3.3 |
ON1CC=CCC1=S | 3.3 |
Oc1ccnc2cc(Cl)ccc12 | 3.3 |
O=[N+]([O-])c1ccc2nc[nH]c2c1 | 3.3 |
Cc1nc[nH]c1C[NH+]1CCc2cccc(N)c2C1 | 3.3 |
O=C([O-])Cc1c[nH]c2ccc(Br)cc12 | 3.3 |
CC(C)SC1OC(CO)C(O)C(O)C1O | 3.3 |
CC1(C)CNC(=O)c2sc(N)nc2C1 | 3.3 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 3.31 |
N#CC(CNc1ccc(Nc2ccccc2)cc1)c1nn[nH]n1 | 3.31 |
O=[N+]([O-])c1ccccc1CN=NC(=S)NC1OC(CO)C(O)C(O)C1O | 3.31 |
Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nnn[nH]2)cc1 | 3.32 |