smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| 4.43 |
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
| 4.43 |
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
| 4.43 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
| 4.43 |
O=C(c1cccc(-c2ccn[nH]2)c1)N1CC[N+](CC2=Cc3ccccc3OC2)CC1
| 4.43 |
Oc1ccc(Cl)cc1-c1cc[nH]n1
| 4.43 |
CC(C)(C)NC(=O)Nc1ccc2nccnc2c1
| 4.43 |
O=C([O-])c1cncc(-c2ccccc2)c1
| 4.43 |
O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)C2c2cc(Br)cs2)cc1
| 4.43 |
CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(Br)cc32)C1=O
| 4.43 |
[NH3+]C(Cc1ccccc1)C(=O)[O-]
| 4.43 |
CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)[O-]
| 4.43 |
CC1=[O+][Fe+7]2345[O+]=C(CCC(=O)NCCCCCN([OH+]2)C(=[O+]3)CCC(=O)NCCCCCN1[OH+]4)N(C)[OH+]5
| 4.44 |
CC[N+](CC)(CC)Cc1ccccc1
| 4.44 |
Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
| 4.44 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-]
| 4.44 |
CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O
| 4.44 |
CC(O)C([NH3+])C(=O)NC1C(CO)OC(n2cnc3c(N)ncnc32)C1O
| 4.44 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 4.44 |
CN1C(=[NH2+])NC(C)(CCc2ccccc2)CC1=O
| 4.44 |
O=C1NC(=O)C(Cc2ccccc2)N1
| 4.44 |
CC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.44 |
CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O
| 4.44 |
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CCC(N)=O)[NH2+]C(C)O)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 4.44 |
O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
| 4.44 |
CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O
| 4.45 |
CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12
| 4.45 |
[NH3+]C(CO)C(=O)[O-]
| 4.45 |
CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]
| 4.45 |
CC1=CC(=O)C(C(C)C)=CC1=NO
| 4.45 |
Nc1ccc2cc3ccc(N)cc3nc2c1
| 4.46 |
C[NH+](C)CC(O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1
| 4.46 |
c1ccc2c(CCc3ccncc3)c[nH]c2c1
| 4.46 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O)C(C)O
| 4.46 |
C[S+](CCC[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 4.46 |
CNC(=[NH2+])NCCCC(NC(=O)C(C)[NH3+])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(C)C(=O)NC(C)C(=O)NCC(=O)[O-])C(C)O)C(C)O
| 4.46 |
CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N(C)C)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(N)=O)C(C)O)C(C)O
| 4.46 |
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)N1CCCC1C=O
| 4.46 |
Nc1nc(N)nc(NC2CC2)n1
| 4.46 |
CC1=Nc2c(N)nc(N)nc2NC1(C)C
| 4.46 |
Nc1nc(S)c2nc[nH]c2n1
| 4.46 |
Nc1nc(N)nc(N)n1
| 4.46 |
CC(O)C1NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)[NH2+]C(O)CSCC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O
| 4.46 |
Cc1ccc(Oc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3C(=O)[O-])c2)cc1C
| 4.46 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(C(=O)[O-])C(C)C
| 4.46 |
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
| 4.46 |
O=C([O-])C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1
| 4.46 |
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
| 4.46 |
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
| 4.47 |
O=C(CCc1cccc(NS(=O)(=O)[O-])c1)NCc1cccc(NS(=O)(=O)[O-])c1
| 4.47 |
NC(=[NH2+])Nc1ccc(CC(=O)c2ccccc2)cc1
| 4.47 |
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)[O-])C(C)O)C(C)O
| 4.47 |
Cc1ccc(NC(=O)c2ccc(C[N+]3CC[N+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 4.47 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CCC(C)C1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
| 4.47 |
[NH3+]C(CCC[CH2]~B(O)(O)O)(C(=O)[O-])C(F)F
| 4.47 |
O=C([O-])C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1
| 4.47 |
OCC1[NH2+]CC(O)C(O)C1O
| 4.47 |
NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
| 4.47 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 4.47 |
Nc1cccc(F)c1C(=O)[O-]
| 4.47 |
CC(C)CC(C(=O)NO)C(=O)NC(C)C(=O)NCC(N)=O
| 4.48 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 4.48 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O
| 4.48 |
CC(C)CC(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.48 |
CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)[O-]
| 4.48 |
CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 4.48 |
O=C([O-])C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-]
| 4.48 |
COc1cccc(OC)c1C(=O)NC(C)B(O)O
| 4.48 |
COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2
| 4.48 |
[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccnc1
| 4.48 |
Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C[NH3+])C1O
| 4.48 |
CCCNc1nc(N)c(C(O)c2ccccn2)s1
| 4.48 |
O=C(OCc1ccccc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12
| 4.48 |
NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
| 4.48 |
Cc1ccc(-c2nc(C(=O)[O-])cs2)cc1
| 4.48 |
CCCCCc1cc2c(o1)NC(=O)N(C1OC(CO)C(O)C(O)C1O)C2
| 4.48 |
COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccc(-c3cc(N)cc(N)c3)cc21
| 4.48 |
NC(=[NH2+])c1ccccc1
| 4.49 |
CC(=O)NC1OC(CO)C(O)C(O)C1O
| 4.49 |
C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)[O-])C(C)C
| 4.49 |
C[n+]1cc(C(=O)[O-])nc2c(=O)[nH]c(=[NH2+])[nH]c21
| 4.49 |
CC(C)(C)C1=NN(c2nc3ccc(Cl)cc3s2)C(=O)C1
| 4.49 |
Nc1ncccc1CCc1cccc(Cl)c1
| 4.49 |
O=C(OC1CCOCC1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12
| 4.49 |
OCC1OCCC(O)C1O
| 4.49 |
CCCc1nc2ccccc2c2[nH]c(N)n[n+]12
| 4.49 |
CCCC1=CC2=CN(C3OC(CO)C(O)C(O)C3O)C(=O)NC2O1
| 4.49 |
CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-]
| 4.49 |
O=c1[nH]cnc2c1N=NC2
| 4.5 |
O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F
| 4.5 |
CCN(CC)C(=O)c1cccc(C)c1
| 4.5 |
c1cc[n+]2c(c1)-c1cccc3[n+]1[Pt+4]2[n+]1ccccc1-3
| 4.5 |
O=CN(O)CCNC(=O)c1cccc(Cl)c1Cl
| 4.5 |
O=C1C[N+]23Cc4cccc[n+]4[Fe+7]245(O1)OC(=O)C[N+]4(Cc1cccc[n+]15)C1CCCCC13
| 4.5 |
[NH3+]CCCCC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.5 |
NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1
| 4.51 |
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21
| 4.51 |
O=C([O-])C1CC(O)C(O)C(C(O)CO)O1
| 4.51 |
O=C([O-])c1c[n+](C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1O
| 4.51 |
Cc1cn(C2CC(O)C(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
| 4.51 |
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