smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(N)=O)C(C)C)C(C)C
| 5.84
|
CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
| 5.84
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| 5.84
|
CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
| 5.85
|
CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1
| 5.85
|
CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CO)C(C)C)C(=O)NCC(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C
| 5.85
|
Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1
| 5.85
|
CCOc1ccc2ccccc2c1C(=O)NCB(O)O
| 5.85
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1
| 5.85
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1
| 5.85
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1
| 5.85
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1
| 5.85
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1
| 5.85
|
CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O
| 5.85
|
Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1
| 5.85
|
NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1
| 5.85
|
CC(NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1
| 5.85
|
Nc1c(O)cccc1C(=O)[O-]
| 5.85
|
O=C([O-])CC(NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
| 5.85
|
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)[O-])c1
| 5.85
|
OCC(O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12
| 5.85
|
O=C([O-])CNC(=O)c1ncc2c(I)cccc2c1O
| 5.85
|
COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O
| 5.85
|
CC(C)(C)OC(=O)NC(C(=O)N1CC2OC(C)(C)C2C1C(=O)NC(CC1CCC1)C(O)C(N)=O)C1CCCCC1
| 5.85
|
NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
| 5.85
|
OCC1C(O)C(O)C(O)c2nccn21
| 5.85
|
Cc1ccc(S)c(S)c1
| 5.85
|
CC(C)CC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C[NH3+])CSSCC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)[O-])NC1=O
| 5.85
|
CC(C)C1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1
| 5.85
|
O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
| 5.85
|
CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC(C)C
| 5.85
|
O=C([O-])Cc1ccc(O)c(Cl)c1
| 5.85
|
COc1ccc(S(=O)(=O)NC(C)C(=O)[O-])cc1
| 5.85
|
CC1=NC(C(=O)[O-])CCN1
| 5.85
|
Nc1nc(NC2CCCCC2)sc1C(O)c1cccc([N+](=O)[O-])c1
| 5.85
|
COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1
| 5.85
|
O=C([O-])c1ccnc2c(O)cccc12
| 5.85
|
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
| 5.85
|
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc(O)c(C)c1O2
| 5.85
|
COC(=O)C(Cc1cnc[nH]1)NC(=O)C[NH+](CCc1ccccc1)CC(=O)[O-]
| 5.85
|
c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1
| 5.85
|
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
| 5.85
|
Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
| 5.85
|
Cc1nc2c(O)cccc2c(=O)[nH]1
| 5.85
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 5.85
|
CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC1=O
| 5.85
|
NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CCC(=O)[O-]
| 5.86
|
CN(C)c1ccc(C=O)cc1
| 5.86
|
CCCC(C(=O)[O-])c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
| 5.86
|
Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)CC1O
| 5.86
|
CC(F)(F)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1
| 5.86
|
Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
| 5.86
|
CC1[NH2+]C2C(OC(CO)C(O)C2O)S1
| 5.86
|
CC(C)(C)CC(C)(C)c1ccc(O)cc1
| 5.86
|
O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1
| 5.87
|
Cc1[nH]nc2ccc(-c3cncc(OCC([NH3+])Cc4cccc(OCC5CCCCC5)c4)c3)cc12
| 5.87
|
[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 5.87
|
Cc1sc2ccccc2c1C[NH2+]CCCNC(=O)Nc1ccsc1
| 5.87
|
NC(=[NH2+])c1ccc2cc(C3CC3c3ccccc3)ccc2c1
| 5.88
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CC=CC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)C)C(C)C)C(C)O)C(C)CC
| 5.88
|
CC(=O)C(CC(=O)[O-])NC(=O)C1C=CC(C)n2c(=O)n(CCCC(=O)[O-])c(=O)n21
| 5.88
|
N=C1C(NS(=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc1ccccc1
| 5.88
|
O=c1cc(N2CC[NH2+]CC2)oc2c(-c3ccccc3)cccc12
| 5.88
|
[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)[O-]
| 5.89
|
CCCCc1nc(N)sc1CCC
| 5.89
|
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
| 5.89
|
Cc1ccc(S(=O)(=O)NC(Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)cc1
| 5.89
|
CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
| 5.89
|
OCC1OC(OC2C(OC3C(OC4C(O)COC(COC5OC(C6OC67OC(CO)C(O)C(O)C7O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| 5.89
|
OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12
| 5.89
|
O=C1NC(C(=O)[O-])=CC(C(=O)[O-])N1
| 5.89
|
CCCCCCCC([NH3+])C(O)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.89
|
CC=C(C)C=CC=CC(OC)C(C)C(OC)C(C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
| 5.89
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)C(Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])C(C)C)C(C)O)C(C)O)C(C)O)C(C)C)C(=O)[O-]
| 5.89
|
O=C(ON=Cc1ccc(O)cc1)C1CCCCC1
| 5.89
|
CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-]
| 5.89
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2
| 5.89
|
CSCCC(NC(=O)C(CO)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-]
| 5.89
|
CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCC[NH3+])c(C)c2)c1
| 5.89
|
CC(=O)OC1C(C)OC(c2ccc3c(c2O)C(O)C24OC2(C3=O)C2(O)C(=O)C=C(C)CC2(O)CC4O)CC1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O
| 5.89
|
NC(=[NH2+])NCCCCNC=O
| 5.89
|
[NH3+]C1[NH2+]C(O)NC(=O)C1Br
| 5.89
|
CCCCC(Sc1[nH]c2ccccc2c(=O)[n+]1-c1cccc(Cl)c1)C(=O)N1CCCC2(CCC[NH2+]C2)C1
| 5.89
|
O=C1CC(C[NH2+]CCCON=Cc2cccc(C(=O)[O-])c2)=NC(=O)N1
| 5.89
|
CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)CC)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C=O)C(C)O
| 5.89
|
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
| 5.89
|
CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.89
|
NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(-c4ccccc4)sc2CC3)c1
| 5.89
|
Oc1ccc2c(c1)Oc1cc(O)ccc1N2
| 5.89
|
CCCCCCCCCCCCCC(=O)[O-]
| 5.89
|
[NH3+]C(CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
| 5.89
|
CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC
| 5.89
|
CC[NH+]1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC
| 5.89
|
CCC([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
| 5.89
|
O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc2nc[nH]c12
| 5.89
|
O=C(CC1SC(N=NCc2ccccc2O)=NC1=O)Nc1cccc(C(F)(F)F)c1
| 5.89
|
COc1ccc(-c2cc(C(=O)NC(CO)Cc3cccc(C#N)c3)co2)cc1OC
| 5.89
|
C[NH+]1CCN(C(=O)Nc2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1
| 5.89
|
CCC(C)C(NC(=O)C(CS)NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CO)C(=O)[O-]
| 5.89
|
NC(=[NH2+])c1ccc(C=C2CCCCC(=Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1
| 5.9
|
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