smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
| 5.3
|
NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1
| 5.3
|
NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1
| 5.3
|
NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1
| 5.3
|
NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1.NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1
| 5.3
|
CN(C)c1cccc2c(S(=O)(=O)NC(Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)[O-])cccc12
| 5.3
|
CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C(=O)NCC(=O)NC(C)C(=O)O)C(C)C
| 5.3
|
CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)O)C(C)O
| 5.3
|
O=c1[nH]cnc2c(C3OC(CO)C(O)C3O)n[nH]c12
| 5.3
|
Cc1cc(N=Nc2ccccc2C(=O)[O-])ccc1O
| 5.3
|
[NH2+]=c1[nH]c(=O)c2[nH]cnc2[nH]1
| 5.3
|
O=c1ccn(C2CC(F)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
| 5.3
|
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
| 5.3
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 5.3
|
[NH3+]CCCCC([NH3+])C(=O)[O-]
| 5.3
|
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)O)C(C)O)C(C)O
| 5.3
|
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-]
| 5.3
|
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[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O
| 5.3
|
CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NCC(=O)[O-]
| 5.3
|
OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O
| 5.3
|
[NH3+]Cc1ccc(Cl)cc1
| 5.3
|
O=Cc1ccccc1
| 5.3
|
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO
| 5.3
|
OC1C[NH+]2CCCC(O)C2C1O
| 5.3
|
OC1C[NH2+]C(Cc2ccccc2)C(O)C1O
| 5.3
|
c1ccc(-c2ccncn2)cc1
| 5.3
|
CSCCC(NC(=O)CNC(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)O)C(C)O
| 5.3
|
CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
| 5.3
|
Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
| 5.3
|
CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]
| 5.3
|
COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
| 5.3
|
CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-])C(C)O
| 5.3
|
NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCC1
| 5.3
|
NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCCC1O
| 5.3
|
O=C(c1cncc(Br)c1)N1CCC([N+]2CCCC2)CC1
| 5.3
|
CCC(C)C(NC(=O)C([NH3+])CO)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
| 5.3
|
COCCCOc1ccnc(C[S+](O)c2nc3ccccc3[nH]2)c1C
| 5.3
|
C[N+](C)(C)CC(=O)CC(=O)[O-]
| 5.3
|
Nc1ccc(C(=O)[O-])cc1
| 5.3
|
CCCNc1nc(N)c(C(O)c2ccc3ccccc3c2)s1
| 5.3
|
Nc1ncc2c(n1)-c1ccccc1C(c1ccccc1)C2
| 5.3
|
CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.3
|
CC(NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)[O-])C(C)C)C(C)C)C(C)O)C(C)O)C(C)C
| 5.3
|
Cn1cnc(-c2nc(=O)c(O)c(C(=O)[O-])[nH]2)c1
| 5.3
|
CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1[NH3+]
| 5.3
|
CC(C)c1ccc(CCC(=O)NC2OC(CO)C(O)C(O)C2O)cc1
| 5.3
|
CSCCC([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)C
| 5.3
|
Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)[O-]
| 5.3
|
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]
| 5.31
|
COC1OC(CO)C(O)C(OC2OC(C)C(O)CC2O)C1OC1OC(CO)C(O)C(O)C1O
| 5.31
|
O=C([O-])CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
| 5.31
|
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-]
| 5.31
|
CC(C)CC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(C)O)C(=O)NC(CO)C(=O)[O-]
| 5.31
|
Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1
| 5.31
|
CCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC=CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCCC[NH3+])NC(C)=O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(Cc2c[nH]cn2)C(=O)N1)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C
| 5.31
|
CCCCCCCCCCC1=C(O)C(=O)NC1=O
| 5.32
|
[NH3+]C(Cn1ccc(=O)[nH]c1=O)C(=O)[O-]
| 5.32
|
OCC1[NH2+]CC(O)C(O)C1O
| 5.32
|
[NH3+]C1(C(=O)[O-])CC1
| 5.32
|
CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(NS(=O)(=O)[O-])c1
| 5.32
|
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)Cc1ccc(O)cc1)C(C)O)C(C)C
| 5.32
|
NC(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
| 5.32
|
Cc1ccccc1C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
| 5.32
|
O=C(c1c2ccccc2cc2ccccc12)N1CCC([N+]2CCCC(C(=O)N3CCOCC3)C2)CC1
| 5.32
|
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
| 5.32
|
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(-n2oo2)c1
| 5.32
|
CCNS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2
| 5.32
|
O=C([O-])CC(O)C(=O)[O-]
| 5.32
|
O=C([O-])Cc1cc(=O)oc2c(O)c(O)ccc12
| 5.32
|
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 5.32
|
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 5.32
|
CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
| 5.33
|
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
| 5.33
|
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)CC(=O)[O-]
| 5.33
|
CCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
| 5.33
|
O=C(NCC=CC1OC(n2cnc(C(F)(F)F)c2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O
| 5.33
|
[NH3+]C(CO)C(=O)[O-]
| 5.33
|
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 5.33
|
CC[NH2+]C1C(=N)N(Cc2ccccc2)C(=O)NC1=O
| 5.33
|
Cc1ccc(C(=O)[O-])c(Nc2c(C)cccc2C(=O)[O-])c1
| 5.33
|
O=c1[nH]cnc2scc(-c3ccccc3)c12
| 5.33
|
Cc1cccnc1-n1nc(-c2ccccc2)nc1C1C=NC(=O)C(Cl)=C1
| 5.33
|
CC(O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 5.34
|
O=C(NO)NC(Cc1ccccc1)C(=O)[O-]
| 5.34
|
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O
| 5.34
|
O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O
| 5.34
|
O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O
| 5.34
|
FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCC[NH2+]1
| 5.34
|
O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O
| 5.34
|
NS(=O)(=O)C1OC(CO)C(O)C(O)C1O
| 5.34
|
O=S(=O)([O-])OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-]
| 5.34
|
Cn1c(N)nc2ccccc21
| 5.34
|
Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1
| 5.34
|
O=c1nc[nH]c2nc[nH]c12
| 5.34
|
O=C(CCC[N+](Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)NO
| 5.34
|
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
| 5.34
|
CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(C=N)CCC(N)=O
| 5.34
|
COc1cccc(-c2cccc(C3CC3C3=NC(=N)N(C)C(=O)C3)c2)c1
| 5.34
|
CC(=O)NC1C(NC(=O)CC([NH3+])C(=O)[O-])OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C1O
| 5.34
|
O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1
| 5.34
|
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