smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
| 5.04 |
CC1C(=O)OC2=C1C=COC2
| 5.04 |
OCC1OC(Oc2ccc3c(c2)Oc2cc(O)ccc2N3)C(O)C(O)C1O
| 5.04 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 5.05 |
OCC1OC(n2cnc3cncnc32)C(O)C1O
| 5.05 |
NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1
| 5.05 |
COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(=O)[O-])c(O)c1)NC(C)=O
| 5.05 |
C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
| 5.05 |
CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
| 5.05 |
NC(=[NH2+])Nc1ccc(O)c(C=NCC=NCc2cc(NC(N)=[NH2+])ccc2O)c1
| 5.05 |
CC(N=C1C(=O)C(=O)C1=Nc1ccncc1)c1ccccc1
| 5.05 |
CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NO
| 5.05 |
CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21
| 5.05 |
NS(=O)(=O)c1ncc[nH]1
| 5.05 |
CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 5.05 |
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
| 5.05 |
[NH3+]CCCC(=O)[O-]
| 5.05 |
CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 5.05 |
O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
| 5.05 |
O=C([O-])CCC(=O)C(=O)[O-]
| 5.05 |
COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-]
| 5.05 |
O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1
| 5.05 |
C[NH2+]CCCCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)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)[O-])C(C)O
| 5.06 |
CC(CC(CC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]
| 5.06 |
CCC(C)C([NH3+])C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(C=O)CCCNC(N)=[NH2+])C(C)C
| 5.06 |
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
| 5.06 |
CC(=O)NC(CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
| 5.06 |
COc1ccc(C=NOC2CC(C(=O)NC(C(=O)NC(C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(N)=O)C(C)O)N(C(=O)C(CCC(=O)[O-])NC(=O)C3CCCN3C(C)=O)C2)cc1OC
| 5.06 |
Nc1nc(OCC2CCCCC2)c2[nH]c(-c3cccc(S(N)(=O)=O)c3)nc2n1
| 5.06 |
CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
| 5.06 |
CC(C)CC(=O)C(=O)[O-]
| 5.06 |
CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(C)NC(=O)C([NH3+])CO)C(=O)[O-]
| 5.06 |
c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
| 5.07 |
Nc1ncnc2c1ncn2C1OC(CSC(=CC[NH3+])CCCCC[NH3+])C(O)C1O
| 5.07 |
CC(=O)NC1C(=O)NC(CO)C(O)C1O
| 5.07 |
O=C([O-])CC(O)C(=O)[O-]
| 5.07 |
O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1
| 5.07 |
O=C([O-])c1cc2cc(Br)ccc2o1
| 5.07 |
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
| 5.07 |
O=C([O-])C=Cc1ccc(O)cc1
| 5.07 |
Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
| 5.08 |
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCSC2
| 5.08 |
CSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
| 5.08 |
O=C([O-])CCCCC1SCC2NC(=O)NC21
| 5.08 |
O=C(c1ccc(F)nc1)N1CCCC1c1nc(Nc2cc(C3C=C3)[nH]n2)c2cccn2n1
| 5.08 |
CCCC(=NOCc1ccc(-c2ccc(F)cc2)cc1)C1C(=O)CC(C)(C)C(C#N)C1=O
| 5.08 |
CC(C)CC([NH3+])C(=O)NC(CO)CCC(N)=O
| 5.08 |
OC1COC(O)C(O)C1O
| 5.08 |
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
| 5.08 |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1
| 5.08 |
O=C([O-])c1ccnc(C(=O)[O-])c1
| 5.08 |
O=C(COc1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O
| 5.08 |
CC(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NC(CS)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O)C(C)O
| 5.08 |
CC12CC3CC(C)(C1)CC([NH3+])(C3)C2
| 5.08 |
COC(=O)C(Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CC1CCCN(C(N)=[NH2+])C1
| 5.09 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 5.09 |
NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC(N[SH+](=O)[O-])C2=O)C1
| 5.09 |
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21
| 5.09 |
O=C([O-])CCC(NC(=O)c1cccc(NCc2ccc(C=C3SC(=S)NC3=O)cc2)c1)C(=O)[O-]
| 5.09 |
COC1CCCC(C)C(=O)NC2=CC(=O)C(OC)C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
| 5.09 |
O=C1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1
| 5.09 |
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
| 5.09 |
CSCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C[NH3+])C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
| 5.09 |
C[NH+](C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
| 5.09 |
C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O
| 5.09 |
Nc1ccc2c(c1)S(=O)(=O)NC2=O
| 5.09 |
CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)[O-])c2=O)c1
| 5.09 |
CC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1)Cc1ccc(-c2cc(C(=O)[O-])nn2-c2ccc(Cl)c(Cl)c2)cc1
| 5.09 |
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
| 5.09 |
NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO
| 5.1 |
OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO
| 5.1 |
Oc1cccc(-c2ccccc2)c1O
| 5.1 |
O=C1NCCC(OC2OCC(O)C(O)C2O)C1O
| 5.1 |
O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccc(O)cc12
| 5.1 |
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.1 |
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.1 |
CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
| 5.1 |
OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O
| 5.1 |
OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O
| 5.1 |
CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C
| 5.1 |
NC(=[NH2+])NCCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC[NH+](CCC[NH3+])CC1
| 5.1 |
CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)N1CCCC1C(=O)[O-])C(C)C
| 5.1 |
Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C(C)C)cc1
| 5.1 |
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1
| 5.1 |
NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)O
| 5.1 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 5.1 |
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(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C=O)C(C)O)C(C)O)C(C)O
| 5.1 |
Cc1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1
| 5.1 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)O
| 5.1 |
O=C([O-])c1ccc2c(c1)C(=O)N(C(Cc1cccc3ccccc13)C(=O)[O-])C2=O
| 5.1 |
CC(C)C1NC(=O)CCCCOc2ccc(cc2)CC(C(=O)[O-])NC1=O
| 5.1 |
NC(=[NH2+])c1ccc(N)cc1
| 5.1 |
N=C1NC(=[NH2+])NC(=O)C1N=O
| 5.1 |
CCc1nn2c(=O)cc(N3CC[NH2+]CC3)nc2s1
| 5.1 |
COC(=O)C=CC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)[O-]
| 5.1 |
NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CS)C(=O)NCC(=O)NC(CS)C(N)=O
| 5.1 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1F
| 5.1 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-]
| 5.1 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 5.1 |
Nc1nnc(CC=S)s1
| 5.1 |
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