smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCOc1ccc(Nc2c(C)c(NC3CCC[NH2+]C3)nc3ccnn23)cc1
| 4.64 |
CN1Cc2cc(Br)ccc2NC1=O
| 4.64 |
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-]
| 4.64 |
C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)[O-]
| 4.64 |
CNC(=O)C(NC(=O)C(CC(C)C)C(CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C
| 4.65 |
O=C([O-])C1OC(O)C(O)C(O)C1O
| 4.65 |
C[n+]1ccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)cc1
| 4.65 |
CSc1ccc2c(c1)N(CCC1CCCC[NH+]1C)c1ccccc1S2
| 4.65 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)[O-]
| 4.65 |
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
| 4.65 |
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
| 4.65 |
CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1
| 4.65 |
C[NH+](C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
| 4.66 |
NC(=[NH2+])c1ccccc1
| 4.66 |
O=C([O-])C(=O)CS(=O)(=O)[O-]
| 4.66 |
CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
| 4.66 |
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCC[NH+]1CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(N)=O)C(C)O
| 4.66 |
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-]
| 4.66 |
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
| 4.66 |
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)[O-])C(C)O)C(C)O)C(C)O
| 4.66 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1
| 4.66 |
O=C([O-])C1C(c2ccccc2)Sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
| 4.66 |
O=C1NC(C[NH2+]C(CO)c2ccccc2)C(O)C1O
| 4.66 |
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1C=CCN1C(=O)C(Cc1ccccc1)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]
| 4.66 |
CNC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1
| 4.66 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(C)C)C(C)C)C(=O)[O-]
| 4.66 |
CCNC(=O)c1cccnc1N1CC[NH+](C)CC1
| 4.66 |
CCCCCCCCC(=O)[O-]
| 4.66 |
CC[NH+](CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
| 4.66 |
[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-]
| 4.66 |
CC(NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C(=O)[O-])C(C)C
| 4.66 |
CC(=O)NCCCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)[O-]
| 4.66 |
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.67 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 4.67 |
Nc1ncc(C(=O)c2cccc(Br)c2)o1
| 4.67 |
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
| 4.67 |
COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-]
| 4.67 |
CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C
| 4.67 |
CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
| 4.67 |
O=C([O-])C(O)=CC(=O)c1ccccc1
| 4.67 |
CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
| 4.67 |
NC(=[NH2+])c1ccccc1
| 4.68 |
Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O
| 4.68 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=O)NC(=O)C([NH3+])CCCNC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(=O)[O-]
| 4.68 |
CN(CCC([NH3+])CC(=O)NC1C=CC(N2C=CC([NH3+])(O)NC2=O)OC1C(=O)[O-])C(N)=[NH2+]
| 4.68 |
O=C1CC(C(=O)[O-])NC(=O)N1
| 4.68 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1
| 4.68 |
[NH3+]C(Cc1ccccc1)C(=O)[O-]
| 4.68 |
O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(F)c1
| 4.68 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+])C(C)O)C(C)O
| 4.68 |
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 4.68 |
O=C([O-])C(=Cc1ccccc1)Oc1cccc(C(=O)[O-])c1O
| 4.68 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O
| 4.68 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O
| 4.68 |
CC([NH3+])Cc1ccccc1
| 4.68 |
CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCOc3ccccc3)cc(I)c2O)CC1
| 4.69 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.69 |
Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1
| 4.69 |
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1
| 4.69 |
O=CN1CCN(c2ccc(C=C3C(=O)Nc4ccccc43)cc2)CC1
| 4.7 |
NC(=[NH2+])c1cc2c(I)cccc2s1
| 4.7 |
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2
| 4.7 |
OCC1[NH2+]CC(O)C(O)C1O
| 4.7 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
| 4.7 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-]
| 4.7 |
[NH2+]=c1[nH]c(=O)c2[nH]nnc2[nH]1
| 4.7 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12
| 4.7 |
O=c1c2ccccc2oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc12
| 4.7 |
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO
| 4.7 |
O=C([O-])C(O)C(O)C(=O)[O-]
| 4.7 |
CC(CS)C(=O)N1CCCC1C(=O)[O-]
| 4.7 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1
| 4.7 |
Nc1ncnc2c1ncn2C1OC(CSSCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
| 4.7 |
NC(=[NH2+])c1ccccc1
| 4.7 |
CC(C)CC1(C(=O)[O-])CC(C(=O)[O-])C(c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1
| 4.7 |
CC(CCC(=O)[O-])C1CCC2C3CCC4CC(NC(=O)CCC(C(=O)[O-])[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])CCC4(C)C3CCC12C
| 4.7 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O
| 4.7 |
Cc1cc(C(F)(F)F)nc(N)n1
| 4.7 |
Cc1cnc2c(NCc3ccncc3)nccn12
| 4.7 |
Cc1nc(-c2cccc(Cl)c2)[nH]c1C(=O)[O-]
| 4.7 |
CC(NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O
| 4.7 |
O=C(OC1CC2CCC(C1)[NH2+]2)c1ccccc1
| 4.7 |
Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
| 4.7 |
COc1cc(NC(=[NH2+])NC(N)=[NH2+])cc(OC)c1
| 4.7 |
CC(C(=O)[O-])C1=NN(C)C2=NC(=[NH2+])NC(=O)C2C1=O
| 4.7 |
CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+]
| 4.7 |
[NH3+]CCCCCC(=O)[O-]
| 4.7 |
Nc1nc2ccc(O)cc2[nH]1
| 4.7 |
CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O
| 4.7 |
Cc1ccc(C(N)=[NH2+])cc1F
| 4.7 |
C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 4.7 |
CCC(C)C(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC
| 4.7 |
CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O
| 4.7 |
CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)[O-]
| 4.7 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-]
| 4.7 |
CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
| 4.7 |
Cc1cn(C2CC(O)C(CF)O2)c(=O)[nH]c1=O
| 4.7 |
Nc1nc2cnc(-c3ccccc3)cn2n1
| 4.7 |
[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)[O-])nc2[nH]1
| 4.7 |
CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1
| 4.7 |
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