smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
O=C([O-])C(S)Cc1c(Cl)ccc(Cl)c1Cl
| 6.52
|
CSCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)[O-]
| 6.52
|
CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.52
|
CCC(C)C(BO)NC(=O)C(C)NC(=O)OCc1ccccc1
| 6.52
|
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
| 6.53
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
| 6.53
|
OC1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2
| 6.53
|
c1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1
| 6.54
|
C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1
| 6.54
|
Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1
| 6.54
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(Br)c3O)cc2c1
| 6.54
|
O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1
| 6.54
|
O=NC(=O)CCC1CCCC1
| 6.54
|
O=C([O-])c1ccc(-c2ccccc2C(F)(F)F)o1
| 6.54
|
C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 6.54
|
COC(=O)c1cn(C2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2NC(C)=O)nn1
| 6.54
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1
| 6.54
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1
| 6.54
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.54
|
O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
| 6.54
|
COCCNc1cc(-n2c3c(c4ccccc42)C(=O)CCC3)ccc1C(N)=O
| 6.54
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.54
|
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
| 6.54
|
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1
| 6.54
|
CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]
| 6.54
|
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
| 6.54
|
Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
| 6.54
|
CCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1
| 6.54
|
CNc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 6.54
|
CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)[O-]
| 6.54
|
CC(C)(C)OC(=O)N1CC([NH+]=c2[nH]c(=O)c3cccnc3[nH]2)C1
| 6.54
|
CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nnc[nH]1
| 6.54
|
Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
| 6.54
|
CNc1nc2c(CCC3OC(OC)C(O)C3O)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1
| 6.54
|
CSCCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-]
| 6.54
|
COCCOCCc1c(C)c2cc(OC)c(O)c(C)c2oc1=O
| 6.54
|
Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 6.54
|
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)[O-])C(C)O)C(C)O)C(C)C
| 6.54
|
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O
| 6.54
|
CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C
| 6.54
|
CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
| 6.54
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 6.55
|
C=CC[NH+](C)CC=CCOc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
| 6.55
|
CCCCCCCCCCCCCCCCCC(=O)[O-]
| 6.55
|
CC1=NC2C(OC(CO)C(O)C2O)S1
| 6.55
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-]
| 6.55
|
CCc1cc(-c2[nH]ncc2-c2c[nH]cn2)c(O)cc1O
| 6.55
|
CC(=O)Nc1nnc(S(N)(=O)=O)s1
| 6.55
|
C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21
| 6.55
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.55
|
[NH3+]CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
| 6.55
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.55
|
[NH3+]CC(=O)Nc1ccc(OCc2ccccc2)cc1
| 6.55
|
C=CCc1ccc(O)c(OC)c1
| 6.55
|
C[NH2+]Cc1ccc(-c2ccc3c(c2)C(NC(=O)OC(C)C)CC(C)N3C(C)=O)cc1
| 6.55
|
COc1ccc2c(c1)C1(COC(=N)N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2
| 6.55
|
Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
| 6.55
|
CCC(=O)OC(CCOCc1ccccc1)C(C)C(O)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)C=CN(C)C=O
| 6.55
|
O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
| 6.55
|
N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1
| 6.55
|
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
| 6.55
|
[NH3+]CCCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-]
| 6.56
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCCC2)cc1
| 6.56
|
Nc1nc2nnc(CCC(=O)[O-])c(O)c2c(=O)[nH]1
| 6.56
|
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCC3OC(OC)C(OC)C3O)c2[nH]1
| 6.56
|
Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C=N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1
| 6.56
|
O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCC[NH+]1CCOCC1
| 6.57
|
CC(=O)NC1CSSCC(C(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O
| 6.57
|
[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-]
| 6.57
|
CCOC(=O)c1c(C)nn(-c2ccccc2)c1C
| 6.57
|
CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)[O-]
| 6.57
|
NS(=O)(=O)c1ccc(Nc2cc(NC3CCC([NH3+])CC3)nc3nc[nH][n+]23)cc1
| 6.57
|
CC(C)CC1NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)OC(=O)CC2NC(=O)C3COC(=O)CC(NC(=O)C(Cc4c[nH]c5ccccc45)NC2=O)C(=O)NC(C(=O)[O-])CC(=O)NCCCCC(NC1=O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N3
| 6.57
|
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 6.57
|
CC(=O)C(=O)[O-]
| 6.57
|
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[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O
| 6.57
|
O=C1NC(=NN=C2C(=O)Nc3ccc(S(=O)(=O)[O-])cc32)SC1=Cc1ccco1
| 6.57
|
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
| 6.57
|
CC(C)CC(C[NH2+]C(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+]
| 6.57
|
CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1
| 6.57
|
CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1ccccc1
| 6.57
|
CC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C1
| 6.57
|
NC(=[NH2+])c1cc2c(OC(c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1
| 6.57
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 6.57
|
CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
| 6.57
|
O=C([O-])CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1
| 6.57
|
CC(=O)NC1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1
| 6.57
|
COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1
| 6.57
|
CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
| 6.57
|
CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
| 6.57
|
CCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21
| 6.57
|
CC(C)CN(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.57
|
CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O
| 6.57
|
NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2C(=O)[O-])c1
| 6.58
|
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
| 6.58
|
c1ccc(Cn2ccnc2)cc1
| 6.58
|
Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
| 6.58
|
OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O
| 6.58
|
[NH3+]CCCCC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 6.59
|
Nc1nc2ccc(CC(C(=O)[O-])c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
| 6.59
|
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