smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C
| 5.68
|
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
| 5.68
|
CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C
| 5.68
|
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
| 5.68
|
CC(C)c1cc(Sc2ccc(O)c(C(C)C)c2)ccc1O
| 5.68
|
[NH3+]C1CCc2ccccc2C1O
| 5.68
|
OC1C[NH+]2CCC(O)C2C(O)C1O
| 5.68
|
Nc1ncnc2c1ncn2C1OCC(O)C1O
| 5.68
|
CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O
| 5.68
|
[NH3+]CCCCNC1=NC(CO)C(O)C(O)C1O
| 5.68
|
CCC1C=CS[C]1c1cnc(N)c(C2CCC(C(=O)[O-])CC2)n1
| 5.68
|
COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC
| 5.68
|
CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12
| 5.68
|
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)[O-])C(C)O)C(C)O
| 5.68
|
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(N)(=O)=O)cc2)c2c1C(=O)c1ccccc1C2=O
| 5.68
|
CCCN(C(=O)NC(CSCC(C)C)C(=O)[O-])C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1
| 5.68
|
CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)CCC(=O)[O-])cc1
| 5.68
|
COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccc4c(c3)C[NH2+]CC4)cc2)c1
| 5.68
|
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 5.68
|
COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC
| 5.68
|
CCCCOC(=O)c1ccc(O)cc1
| 5.68
|
COCCCCC([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1
| 5.68
|
CCOC(=O)CCC(CC1CC[NH2+]C1O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
| 5.69
|
CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)[O-]
| 5.69
|
[NH3+]CCCCC(NC(=O)C1CC[NH+]2CCC([NH3+])(Cc3ccccc3)C(=O)N12)C(O)C(=O)NC1CCCCC1
| 5.7
|
[NH3+]CCCC[NH3+]
| 5.7
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(C)=O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O
| 5.7
|
CSCCC(NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O
| 5.7
|
CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
| 5.7
|
COc1cc(OC)cc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
| 5.7
|
O=C([O-])CSc1nc(-c2cccc(Cl)c2)no1
| 5.7
|
Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
| 5.7
|
CC(C)C([NH3+])C(=O)N1CCCC1
| 5.7
|
O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(OC5C(C(=O)[O-])OC(OC6C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C6O)C(OS(=O)(=O)[O-])C5O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)O1
| 5.7
|
CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C
| 5.7
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 5.7
|
C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 5.7
|
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
| 5.7
|
CSCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C=O)C(C)C
| 5.7
|
CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O
| 5.7
|
Oc1cc(O)c(-c2[nH]ncc2N2CC[NH2+]CC2)cc1Cl
| 5.7
|
CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1
| 5.7
|
Cc1ccc(S(=O)(=O)Nc2nc(O)c(Cc3ccc(C)o3)s2)cc1
| 5.7
|
CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1
| 5.7
|
CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1
| 5.7
|
CCCCCCCOc1cccc(C(=O)[O-])c1
| 5.7
|
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O
| 5.7
|
O=C1CCCC2=C1C(c1cccc(O)c1)NC(=S)N2
| 5.7
|
OCC1OC(O)(CO)C(O)C1O
| 5.7
|
CN(Cc1ccccc1)C(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C(=O)[O-]
| 5.7
|
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO
| 5.7
|
CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
| 5.7
|
C=CCc1cc(-c2ccccc2)ccc1OCCC[NH2+]C(C)C
| 5.7
|
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
| 5.7
|
Cc1nc2c(c(=O)[nH]1)CSCC2
| 5.7
|
OCC1C(O)C(O)C(O)c2nccn21
| 5.7
|
O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1
| 5.7
|
CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC=O)C(C)O
| 5.7
|
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O
| 5.7
|
Nc1cccc(C(=O)[O-])c1
| 5.7
|
Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2Cl)n(C)c1=O
| 5.7
|
O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1
| 5.7
|
O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)ccc(Cl)c12
| 5.7
|
O=C(CC(O)C(=O)[O-])c1ccccc1
| 5.7
|
O=c1ccc2ccccc2[nH]1
| 5.7
|
N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br
| 5.7
|
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)cc1NC(C)=O
| 5.7
|
Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CC[NH2+]CC3)c12
| 5.7
|
O=[N+]([O-])c1ccc2nn[nH]c2c1
| 5.7
|
O=C1N=C(Cc2cccc(Br)c2)C(=O)N1
| 5.7
|
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-]
| 5.7
|
[NH3+]CCCCC([NH3+])C(=O)[O-]
| 5.7
|
CCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(C)C)C(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C
| 5.7
|
CC1[NH2+]C(c2nc3ccccc3[nH]2)C(O)C1O
| 5.7
|
CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)CC)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)C
| 5.7
|
Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
| 5.7
|
C[NH+](C)C(Cc1c[nH]cn1)C(=O)[O-]
| 5.7
|
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 5.7
|
Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C
| 5.7
|
CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)C(F)(F)F
| 5.7
|
CC(C)CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O
| 5.7
|
C=CC1=C(C)C2CC3C(C=C)=C(C)C(CC4N=C(CC5NC(=CC1[NH2+]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)[NH+]3C
| 5.71
|
C[N+]1CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1
| 5.71
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
| 5.71
|
CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C
| 5.71
|
Cc1cc(C=Cc2cccc(C=O)c2)cc(C)c1O
| 5.71
|
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1I
| 5.71
|
CC(C)CC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CS)NC(=O)C[NH3+])C(C)C)C(C)C)C(N)=O
| 5.71
|
CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C)CCCC[NH3+]
| 5.72
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)[O-])C(C)O)C(C)O)C(C)O
| 5.72
|
CC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 5.72
|
CC1=CC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)[NH2+]O1
| 5.72
|
Cc1cc(CNS(=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1
| 5.72
|
[NH3+]C(CC(=O)[O-])C(=O)[O-]
| 5.72
|
NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
| 5.72
|
CC(=N)NCCCC(NC(=O)c1ccccc1C(=O)[O-])C(N)=O
| 5.72
|
COc1cccc(Cc2c[nH]c3ncccc23)c1
| 5.72
|
CC(OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
| 5.72
|
Brc1ccc(-c2c[nH]c(C3Cc4ccccc4C[NH2+]3)n2)cc1
| 5.72
|
O=C([O-])c1ccc2ccccc2c1-c1c(C(=O)[O-])ccc2ccccc12
| 5.72
|
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