smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1
| 6.33
|
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1
| 6.33
|
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1
| 6.33
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)C2=NC(=O)C(C#N)C=N2)=N1
| 6.33
|
Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1
| 6.33
|
CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1
| 6.34
|
Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1
| 6.34
|
CNC(=O)NC(=[NH2+])NCCCC1NC(=O)C(C)NC(=O)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])NC(=O)C(Cc2ccccc2)N(C)C1=O
| 6.34
|
N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1
| 6.34
|
NS(=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
| 6.34
|
CC1CC(C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1
| 6.34
|
CCCCC(C(C)=O)n1cc(C(C)([NH2+]Cc2ccc3ncccc3c2)C(C)C)nn1
| 6.34
|
CC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CCCCCc3ccccc3)c2)o1
| 6.34
|
O=C(CC12CC3CC(CC(C3)C1)C2)NO
| 6.34
|
CC1[NH2+]C(CC[NH2+]CCCC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O
| 6.34
|
O=c1[nH]c2sccc2c2ccccc12
| 6.34
|
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
| 6.34
|
O=C([O-])CC(Cc1ccccc1)C(=O)[O-]
| 6.35
|
NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1
| 6.35
|
NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1
| 6.35
|
CC=CCC(C)C(O)C1C(=O)NC(CCCO)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
| 6.35
|
CC(=O)NC(Cc1ccc(CC(=O)[O-])c(C(=O)[O-])c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
| 6.35
|
CC(C)CC(NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-]
| 6.35
|
CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
| 6.35
|
O=C([O-])c1cn2c(n1)C(O)C(O)C(O)C2CO
| 6.35
|
COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1
| 6.35
|
OCC1C(O)C(O)C2C(O)C(O)C[NH+]12
| 6.35
|
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
| 6.35
|
C[NH+](C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1
| 6.35
|
NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1
| 6.35
|
[NH3+]C(Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-]
| 6.35
|
O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2
| 6.35
|
Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CO)C(O)C1O
| 6.35
|
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
| 6.35
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1
| 6.35
|
COc1cccc(-c2ccc(O)c(O)n2)c1
| 6.35
|
NC(=[NH2+])c1cc2c(I)cccc2s1
| 6.36
|
CC(C)c1ccc(NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)cc1
| 6.36
|
CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O
| 6.36
|
O=C1CCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
| 6.36
|
C[NH+]1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1
| 6.36
|
O=C([O-])C1(O)CC(O)C(O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1
| 6.36
|
O=C1C(=NO)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2
| 6.36
|
CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(=O)CCC12
| 6.36
|
CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C
| 6.36
|
CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C
| 6.36
|
Cn1c(=O)[nH]c2ncc(-c3cccc(C(N)=O)c3)cc21
| 6.36
|
CCCCCCCCCCCCCCCCCC(=O)[O-]
| 6.36
|
COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
| 6.36
|
COc1ccc2c(c1)C1=NN(C(=O)CO)C(c3ccc(OC(F)(F)F)c(F)c3)C1CC2
| 6.36
|
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1F
| 6.36
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1N
| 6.36
|
CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1
| 6.36
|
COc1ccc(-c2ccc[nH]c2=O)cc1C(C)(C)C
| 6.36
|
CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-]
| 6.36
|
O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1
| 6.36
|
OC1COC(O)C(O)C1O
| 6.36
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 6.37
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 6.37
|
COC(=O)C(NC(=O)C(NC(=O)C(C)[NH+]1CCC(C(C)NC(=O)C(C)[NH3+])=CC(Cc2ccccc2)C1)C(C)C)C(C)C
| 6.37
|
CCCCCCCCC=CCCCCCCCC(=O)[O-]
| 6.37
|
CCCCOC1CCCC2C(C(C=O)CC)N=C(C(=O)[O-])C12
| 6.37
|
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
| 6.37
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| 6.37
|
[NH3+]CC1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1
| 6.37
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)CCC2CCCCC2)cc1
| 6.37
|
CNC(=O)C(NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C1CCCCC1
| 6.37
|
Cn1c(=O)n(C2CC[N+](CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21
| 6.37
|
O=C([O-])c1cccc(CC(NS(=O)(=O)Cc2ccccc2)B(O)O)c1
| 6.37
|
CCCCCCCCCCCCCCCC(=O)[O-]
| 6.37
|
CC(NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.37
|
O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[N+](Cc2ccccc2)CC1
| 6.37
|
CC(C)CC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC1=O
| 6.37
|
CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(CCCO)nn2)C1NC(C)=O
| 6.37
|
Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1
| 6.37
|
O=C1C=CC(S(=O)(=O)n2cc3ccc(O)cc3c2)C(O)=C1
| 6.37
|
CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC([NH2+]C3CCCC3)C2)C1=O
| 6.37
|
CC(NC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCCO
| 6.37
|
CCC(C)C(NC(C)=O)C(=O)N1CCCC1C(=O)NC(CO)Cc1ccccc1
| 6.38
|
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.38
|
CCCOc1cc(C2(C)CNC(=O)O2)ccc1OC
| 6.38
|
CC12C=CCC1C1CCC3CC(O)CCC3(C)C1CC2
| 6.38
|
CC(C)CC(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(CC(C)C)C(N)=O
| 6.38
|
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C1CCCN1C(=O)C[NH3+])C(=O)N1CCCC1C(=O)NCC(=O)[O-]
| 6.38
|
[NH3+]C(Cc1c[nH]cn1)C(=O)[O-]
| 6.38
|
[NH2+]=C1NCC2C(O)C(O)C(O)C(O)N12
| 6.38
|
Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C
| 6.38
|
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)O)C(C)CC
| 6.38
|
N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
| 6.38
|
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1
| 6.38
|
NC(=O)c1ccc(I)c([N+](=O)[O-])c1
| 6.38
|
CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C=O.CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
| 6.38
|
CN(C(=O)Oc1ccc(Cl)cc1)C1CCC(c2ccc(C[NH+]3CCCCC3)cc2)CC1
| 6.39
|
OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O
| 6.39
|
COC(=O)C1CC(C(=O)[O-])OC1C(CC(C)C)NC(C)=O
| 6.39
|
O=C1NC(=O)c2cccc3cccc1c23
| 6.39
|
CC(C)CCNC(=O)C1C[NH2+]CC(C[N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
| 6.39
|
CCCc1scc(-c2cn[nH]c2)c1CC(N=C1NC(C)(C)Cc2cc(Cl)ccc21)c1nc(=O)cc[nH]1
| 6.39
|
O=c1nc[nH]c2cc3[nH]c(NCC[NH+]4CCCCC4)nc3cc12
| 6.39
|
[NH3+]C(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)[O-])c1ccccc1)C(=O)[O-]
| 6.4
|
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