smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=C1N=CC(I)C(=O)N1 | 3.32 |
CNC(NC)=[NH+]CCCC([NH3+])C(=O)[O-] | 3.32 |
CC(C)CC(CNC(=O)c1cccnc1)Cc1ccc2c(c1C(=O)[O-])OCO2 | 3.32 |
c1ccccc1 | 3.32 |
Cc1ccccc1C | 3.33 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O | 3.33 |
Clc1cccc(Cl)c1[NH+]=C1NCCN1 | 3.33 |
[NH3+]Cc1ccc2occc2c1 | 3.33 |
Nc1cccc(Oc2ccccn2)c1 | 3.33 |
CCC(=O)C(=O)[O-] | 3.33 |
CC(O)C(=O)[O-] | 3.33 |
O=C1Cc2ccc(Cl)cc2N1 | 3.33 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | 3.33 |
Nc1ncnc2c1ncn2C1OC(C(O)NS(=O)(=O)CC2CC(n3ccc(=O)[nH]c3=O)OC2CO)C(O)C1O | 3.34 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 3.34 |
Oc1ccc2ccccc2c1 | 3.34 |
CC(O)C(C)(O)C(=O)[O-] | 3.34 |
O=C([O-])c1cccnc1C(=O)[O-] | 3.35 |
O=C([O-])C1CCC(C(=O)[O-])CC1 | 3.35 |
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)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O | 3.35 |
CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)CC)C(=O)[O-] | 3.35 |
Nc1nc(S)nc2[nH]ncc12 | 3.35 |
O=C([O-])C=CC(=O)[O-] | 3.36 |
CCCC(=O)SCC[N+](C)(C)C | 3.36 |
N=C(COS(=O)(=O)[O-])C(=O)[O-] | 3.36 |
CCCCCCCCCC(=O)NC1CCSC1=O | 3.36 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(C)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 | 3.36 |
NC(=[NH2+])NCCCC([NH3+])C(=O)[O-] | 3.36 |
CC(C)CC(CNC(=O)c1ccncc1)Cc1ccc2c(c1C(=O)[O-])OCO2 | 3.36 |
Cc1ccc(C)cc1 | 3.37 |
[NH3+]Cc1ccc(F)cc1 | 3.37 |
NC(=[NH2+])c1ccccc1 | 3.37 |
NC(=[NH2+])c1ccccc1 | 3.37 |
[NH3+]C(CCC(=O)[O-])C(=O)[O-] | 3.37 |
Cc1cn(C2CC(O)C(C[NH+]3CCCC3)O2)c(=O)[nH]c1=O | 3.37 |
CC(=O)NC1C(O)OC(CO)C(O)C1O | 3.37 |
Oc1cccc2ccccc12 | 3.37 |
CC(=O)NC1COC(CO)C(O)C1OC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OC3OC(C(=O)[O-])C(O)C(O)C3O)C2NC(C)=O)C(O)C1O | 3.37 |
Nc1nc(F)nc2c1ncn2C1CC(O)C(CO)O1 | 3.38 |
CCCCCC(O)C=CC1C(=O)C=CC1CC=CCCCC(=O)[O-] | 3.38 |
COC1(C(=O)[O-])CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O1 | 3.38 |
O=C([O-])CCc1ccccc1 | 3.39 |
CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] | 3.39 |
COc1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1 | 3.39 |
Cc1cn(C2CC(N=[N+2]#N)C(CO)O2)c(=O)[nH]c1=O | 3.39 |
Nc1cc(Cl)nc(N)n1 | 3.39 |
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)C[NH3+] | 3.4 |
OCC1[NH2+]CC(O)C(O)C1O | 3.4 |
COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 | 3.4 |
Cc1nc2c(=O)[nH]c(N)nc2o1 | 3.4 |
CC(CS)C(=O)N1CCCC1C(=O)[O-] | 3.4 |
c1ccccc1 | 3.4 |
O=C1NCC(CO)C(O)C1O | 3.4 |
Clc1ccc(-c2cc(C3CC[NH2+]CC3)[nH]n2)cc1 | 3.4 |
c1ccccc1 | 3.4 |
c1ccccc1 | 3.4 |
CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O | 3.4 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C | 3.4 |
CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 | 3.4 |
CC(=O)NCCCCC(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)[O-] | 3.4 |
Cc1cn(C2CC(O)C(C[NH+]3CCCCC3)O2)c(=O)[nH]c1=O | 3.4 |
CC(O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-] | 3.4 |
C[N+](C)(C)CCCCC([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] | 3.4 |
[NH3+]Cc1cccc(-n2cccn2)c1 | 3.4 |
OCC(Cl)(Cl)Cl | 3.41 |
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO | 3.42 |
Nc1ncnc2c1ncn2C1OC(CS)C(O)C1O | 3.42 |
Nc1ccc2ncccc2c1 | 3.42 |
CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 3.42 |
[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCc3ccco3)nc2[nH]1 | 3.42 |
C=CC(C)=CC1(C)SC(=O)C(CCCCN=[N+2]#N)=C1O | 3.42 |
COC(=O)CC(C)c1nnc2nc(N)[nH]c(=O)c2c1O | 3.42 |
Nc1[nH]c(N)c2ccccc12 | 3.42 |
CCc1ccc(C(C)CC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 | 3.42 |
Nc1cc(F)ccc1C(=O)[O-] | 3.42 |
CC(=O)NC(=O)NC1OC(CO)C(O)C(O)C1O | 3.43 |
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-] | 3.43 |
O=C([O-])C1(O)C=CC(O)C(O)C1 | 3.43 |
Nc1ncnc2c1ncn2C1OC(C(O)NS(=O)(=O)CC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)C(O)C1O | 3.43 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | 3.43 |
OCC1OC(NC(=S)N=NCc2ccccc2Cl)C(O)C(O)C1O | 3.43 |
CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO | 3.43 |
Cc1[nH]c(-c2ccccc2)nc1C(=O)[O-] | 3.44 |
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C | 3.44 |
CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)[O-] | 3.44 |
CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] | 3.45 |
C=CC(C)=CC1(C)SC(=O)C(CC)=C1O | 3.45 |
CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 3.46 |
Nc1cncc(Cl)n1 | 3.46 |
CSc1nc(C)nc(N)n1 | 3.46 |
CSc1nc(C)nc(N)n1 | 3.46 |
CCS(=O)(=O)c1ccccc1 | 3.46 |
CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] | 3.46 |
O=c1[nH]cnc2ccccc12 | 3.46 |
CC(CCC(=O)[O-])[N+](C)(C)C | 3.46 |
CCCCCCCCCOC1OC(CO)C(O)C(O)C1O | 3.46 |
O=C([O-])c1ccnc(C(=O)[O-])c1 | 3.46 |
Nc1cccc(-c2nc(-c3ccccc3)n[nH]2)c1 | 3.46 |
OCC1OC(NC(=S)N=NCc2ccc(O)cc2)C(O)C(O)C1O | 3.47 |
O=C([O-])c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCO2 | 3.47 |
Subsets and Splits