smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 4.84 |
O=C([O-])C(=O)Cc1ccccc1
| 4.84 |
CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1
| 4.84 |
COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
| 4.84 |
COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3n[nH]cc3c2)n1
| 4.84 |
CCCCc1ccccc1
| 4.85 |
O=C([O-])C(=O)Nc1cc2[nH]ccc2cc1C(=O)[O-]
| 4.85 |
O=C([O-])C(=O)Nc1ccc(I)cc1C(=O)[O-]
| 4.85 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O
| 4.85 |
CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C([NH3+])Cc1ccccc1)C(N)=O
| 4.85 |
CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(Cl)cc3[nH]2)c1O
| 4.85 |
C[NH+]1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
| 4.85 |
O=C([O-])c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
| 4.85 |
COC(C=O)(NC(=O)Cc1cccs1)C1NC(C(=O)[O-])=C(C)CS1
| 4.85 |
OC1C[S+]2CCCCC2C1O
| 4.85 |
O=[V+9]1(=O)(=O)ONC(c2ccccc2)=[O+]1
| 4.85 |
CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO
| 4.85 |
O=C([O-])CC(Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
| 4.85 |
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
| 4.85 |
OC1C[NH+]2CCCC(O)C2C1O
| 4.85 |
CC1CC(C)CN(C(=O)c2cc(Br)ccc2N)C1
| 4.85 |
C[NH2+]CCCCC([NH3+])C(=O)[O-]
| 4.85 |
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(C=O)CO)C(C)CC
| 4.85 |
Cc1cccc2c1C(=O)N(c1ccc(C(=O)[O-])c(O)c1)C2=O
| 4.85 |
Nc1nccc2ccccc12
| 4.85 |
C=C1C(O)=C(O)CC(O)C1O
| 4.85 |
CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO
| 4.85 |
Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
| 4.85 |
CC(C)C=C(Oc1cccc(C(=O)[O-])c1O)C(=O)[O-]
| 4.85 |
O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
| 4.85 |
CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)[NH2+]CC(O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O
| 4.85 |
OCC1C[NH2+]CC(O)C1O
| 4.85 |
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-]
| 4.85 |
CC1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1
| 4.85 |
O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
| 4.85 |
CCC(C)C(NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-]
| 4.85 |
COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccccc21
| 4.85 |
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
| 4.86 |
OCc1cn(C2OC(CO)C(O)C(O)C2O)nn1
| 4.86 |
O=C([O-])CCCCCCNC(=O)NC1CCCCC1
| 4.87 |
O=C([O-])COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)[O-])ccc1-2
| 4.87 |
[NH3+]C(Cc1cccc(O)c1)C(=O)[O-]
| 4.87 |
[NH3+]C(COCc1ccccc1)c1csc(NC(=O)Nc2ccc(F)c(Cl)c2)n1
| 4.87 |
CC(=O)C(CC(=O)[O-])NC(=O)C1C=C2CCCCC2n2c(=O)n(CC(CCC(=O)[O-])NC(=O)Cc3ccccc3)c(=O)n21
| 4.87 |
CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.87 |
CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(C)[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C
| 4.87 |
O=C([O-])CC(O)C(=O)[O-]
| 4.87 |
CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O
| 4.87 |
C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)[O-]
| 4.87 |
Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1
| 4.88 |
Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1
| 4.88 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O
| 4.88 |
[NH3+]CCCCC([NH3+])C(=O)[O-]
| 4.88 |
CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
| 4.88 |
Nc1cc2[nH]cnc2c(OCC2CC=CCC2)n1
| 4.89 |
CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(O)C=O
| 4.89 |
CSCCC(NC(C)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NCCCCCC(=O)NC(CCSC)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(N)=O
| 4.89 |
Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-]
| 4.89 |
Cc1nc(C)c(-c2ccnc(N)n2)s1
| 4.89 |
CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)[O-])B(O)O
| 4.89 |
CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)OC)C(C)CC
| 4.89 |
OCC1[NH2+]CC(O)C(O)C1O
| 4.89 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(C)O)C(=O)[O-]
| 4.89 |
OCC1CC2C(O)C(O)C1(O)C[NH+]2Cc1ccccc1
| 4.89 |
OCC1C(O)C(O)C(O)c2nccn21
| 4.89 |
[NH3+]C(Cc1cccc(O)c1)C(=O)[O-]
| 4.89 |
[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
| 4.89 |
CCC(C)C(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(C)C(=O)[O-]
| 4.89 |
O=C([O-])c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
| 4.89 |
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 4.89 |
Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1
| 4.89 |
CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-]
| 4.89 |
Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1
| 4.89 |
Cc1ccc(-c2nc(C)c(C(OC(C)(C)C)C(=O)[O-])c(-c3ccc(Cl)cc3)c2C)cc1C
| 4.89 |
COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1
| 4.89 |
C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 4.89 |
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(C)O)C(N)=O
| 4.89 |
CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])C(C)C)C(C)C)C(C)C)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-]
| 4.89 |
CCNc1nc(Cl)nc(NC(C)C)n1
| 4.89 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 4.9 |
O=C(NCc1ccccc1C(F)(F)F)c1cc(-c2ccncc2)nn(-c2ccc(F)cc2)c1=O
| 4.9 |
O=C([O-])CNC(=O)c1nc2cc(Cl)c(Cl)cc2[nH]1
| 4.9 |
CC(=O)c1cc(-c2ccccn2)c2ccccn12
| 4.9 |
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)CC(=O)[O-])C(C)C
| 4.91 |
O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1
| 4.91 |
O=C([O-])Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
| 4.91 |
CC(C)CC(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 4.91 |
[NH3+]CCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 4.91 |
O=c1ccn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]1
| 4.91 |
CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C
| 4.91 |
C[NH2+]C(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]
| 4.91 |
Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
| 4.92 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-]
| 4.92 |
Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
| 4.92 |
[NH3+]C(CO)(CO)CO
| 4.92 |
O=C(NCCC[NH+]1CCOCC1)c1cc(OC2OC(CO)C(O)C(O)C2O)cc([N+](=O)[O-])c1
| 4.92 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)NC(C=O)CO
| 4.92 |
Cc1ccc(Nc2nccc(-c3ccnc(N4CC[NH+](CC[NH3+])CC4)c3)n2)cc1Cl
| 4.92 |
Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CC(O)C(O)C(O)CO)c2cc1C
| 4.92 |
COc1cc(C)c(S(=O)(=O)NCC(O)C([NH3+])Cc2ccccc2)c(C)c1C
| 4.92 |
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