smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCCCCSc1nnc[nH]1 | 2.07 |
Cc1cc(C[NH3+])nn1C | 2.08 |
C[NH2+]C1C(O)C(OC2C([NH3+])CC([NH3+])C(OC3OC(C(C)O)C(O)C(O)C3[NH3+])C2O)OCC1(C)O | 2.1 |
CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO | 2.1 |
CCCNC(=O)OC1OC(CO)C(O)C(O)C1NC(C)=O | 2.1 |
CCOP(=S)(OCC)Oc1ccc([S+](C)O)cc1 | 2.11 |
OCC1OCC(F)C(O)C1O | 2.12 |
CC(=O)Nc1ccsc1C(=O)[O-] | 2.12 |
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O | 2.13 |
CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO | 2.15 |
[NH3+]C1CCC(O)CC1 | 2.15 |
OCc1cc(-c2cccs2)on1 | 2.15 |
O=C([O-])CCCCc1ccccc1 | 2.16 |
CC(=O)c1ccc(N2CC(C(=O)[O-])CC2=O)cc1 | 2.17 |
O=C(Nc1ccn(C2CC(F)C(O)C(CO)O2)c(=O)n1)c1ccccc1 | 2.18 |
O=C([O-])CCc1ccc2c(c1)OCO2 | 2.19 |
O=C([O-])c1cccc2ccoc12 | 2.19 |
OCC1(F)OCC(O)C(O)C1O | 2.19 |
NC=CCC[NH2+]CCC[NH3+] | 2.19 |
Cc1cccc(N)c1N | 2.19 |
NC(=[NH2+])NCCCC1NC(=O)C2CCCN2C1=O | 2.2 |
OCc1cccc(OCc2ccccc2)c1 | 2.2 |
CC1OC(=O)C(O)C(O)C1O | 2.21 |
OCCOCCOCCOCCOCCOCCOCCOCCOCCO | 2.22 |
CC1OC(O)C(O)C(O)C1O | 2.22 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 2.22 |
O=C([O-])Cc1cc(O)ccc1O | 2.23 |
[NH3+]C(CO)C(=O)N1CCCC1C(=O)[O-] | 2.23 |
Cn1nc(N)cc1-c1cc(Br)c2c(c1)OCO2 | 2.23 |
OCC1OC(O)C(O)C(O)C1O | 2.24 |
O=C([O-])CCCc1cccs1 | 2.24 |
OC1C(O)C(O)C(O)C(O)C1O | 2.24 |
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 | 2.25 |
Oc1ccc2c(c1)OCO2 | 2.26 |
O=C(c1ccc(C(F)(F)F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2 | 2.26 |
Cc1[nH]cnc1C[NH+]1CCc2ccccc2C1 | 2.26 |
COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1 | 2.27 |
[NH3+]CCc1ccccc1 | 2.27 |
O=C([O-])c1c[nH]c2ccccc12 | 2.27 |
O=C([O-])C(=O)CO | 2.27 |
O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O | 2.28 |
COc1ccc(C([NH3+])C(F)(F)C(=O)[O-])cc1 | 2.28 |
O=C(c1ccncc1)c1ccc(F)cc1 | 2.28 |
Nc1ccc(CCC(=O)[O-])cc1 | 2.29 |
O=C([O-])c1ccc2c(c1)OCO2 | 2.29 |
O=C(c1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2 | 2.29 |
c1ccc([As+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 2.3 |
CC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C[NH3+] | 2.3 |
Fc1nc(Cl)c2nc[nH]c2n1 | 2.3 |
Clc1nc(Br)nc2[nH]cnc12 | 2.3 |
CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO | 2.3 |
O=C1NCC(=O)N2CCCC12 | 2.3 |
O=C([O-])CCCc1ccccc1 | 2.3 |
CC(=O)Nc1sccc1C(=O)[O-] | 2.3 |
Nc1nnc(N)[nH]1 | 2.3 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 2.3 |
Nc1nc2ccccc2s1 | 2.3 |
O=C([O-])Cc1ccc(O)cc1 | 2.3 |
Nc1cccc2cn[nH]c12 | 2.3 |
O=C([O-])c1cc(O)ccc1O | 2.3 |
NS(=O)(=O)c1ccccc1 | 2.3 |
CC1OC(O)C(O)C(O)C1O | 2.3 |
N#Cc1ccc(O)cc1F | 2.3 |
[NH3+]C(c1ccc(O)cc1)C(F)(F)C(=O)[O-] | 2.32 |
OC1C2CCC(O)([NH2+]2)C(O)C1O | 2.34 |
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | 2.35 |
O=C([O-])C1CCCCC1c1n[nH]c(S)n1 | 2.35 |
CC(C)CCC(=O)NC(Cc1ccccc1)C(=O)[O-] | 2.35 |
O=C1C=C(Nc2nnn[nH]2)CCC1 | 2.36 |
OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | 2.37 |
Clc1ccccc1-c1nnn[nH]1 | 2.38 |
CC(=O)NC(C(O)CC(O)C(=O)[O-])C(O)C(O)C(O)CO | 2.39 |
CC(=O)NCCSSCCNC(=O)C1CCC(NC(=O)c2nccnc2C(=O)[O-])CC1 | 2.39 |
COCCOc1cc(C)nc(N)n1 | 2.4 |
N=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1 | 2.4 |
O=C([O-])c1cccc(O)c1 | 2.4 |
COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(C)=O | 2.4 |
C[N+](C)(C)CCCC(=O)[O-] | 2.41 |
C[N+](C)(C)CCO | 2.44 |
CC(C)C([NH3+])C(=O)[O-] | 2.44 |
Nc1ncnc2c1ncn2C1OCC(O)C1O | 2.44 |
OCc1nc2ccccc2[nH]1 | 2.44 |
[NH3+]CCC([NH3+])C(=O)[O-] | 2.44 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(F)C2O)cc1F | 2.44 |
Nc1ncc[nH]1 | 2.44 |
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 | 2.46 |
OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | 2.46 |
O=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1 | 2.46 |
c1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1 | 2.46 |
O=C([O-])c1ccc2nsnc2c1 | 2.46 |
O=C(Nc1ccccc1)c1cccnc1 | 2.46 |
O=C([O-])C=CC(=O)[O-] | 2.47 |
[NH3+]CCCc1ccccc1 | 2.47 |
OCC[NH+]1CC(O)C(O)C(O)C(O)C1 | 2.47 |
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)[O-])C(C)O)C(C)O | 2.47 |
O=C([O-])c1ccccc1 | 2.48 |
O=C([O-])C(c1ccccc1)S(=O)(=O)[O-] | 2.49 |
CN(C)S(=O)(=O)c1ccsc1 | 2.49 |
CCCCCC#Cc1cn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]c1=O | 2.49 |
CC12CCC(C(=O)[O-])(OC1=O)C2(C)C | 2.49 |