smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc3c2)cc1
| 3.98 |
CC[NH+](CC)C1CC[NH+](Cc2cc(I)cc(I)c2O)CC1
| 3.98 |
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
| 3.99 |
O=C([O-])C1CC[NH+](C2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)CC1
| 3.99 |
C[S+](C)CC(=O)[O-]
| 3.99 |
CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH2+]C)C(=O)NCC(=O)[O-]
| 3.99 |
Oc1ccccc1
| 3.99 |
CC(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(N)=O)C(C)C)C(C)O
| 4 |
CC(C)CC(C(=O)NO)C(=O)NC(CC(=O)[O-])C(=O)NCc1ccccc1
| 4 |
COC1OC(CO)C(OC2OC(CO)C(SC3OC(CO)C(SC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
| 4 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O
| 4 |
CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)C)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)[O-]
| 4 |
O=C([O-])c1ccccc1
| 4 |
CCCCCCCCCCCCCC=O
| 4 |
Nc1ccccc1F
| 4 |
Nc1c2c(nc3ccccc13)CCCC2
| 4 |
CCCC(CCC)C(N)=O
| 4 |
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)N1CCCC1C(=O)NCC(=O)[O-]
| 4 |
CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+]
| 4 |
[NH3+]CCCCc1ccccc1
| 4 |
CN1c2ccc(C3CN(Cc4ccccc4)C(=O)CO3)cc2CS1(=O)=O
| 4 |
C[NH+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 4 |
c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
| 4 |
CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21
| 4 |
O=C([O-])c1ccc(O)c(O)c1
| 4 |
[NH3+]C(Cc1ccccc1)C(O)CNS(=O)(=O)c1ccc2ccccc2c1
| 4 |
[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
| 4 |
COc1ccc(-c2ccc(CN(C(=O)c3cc(C(=O)[O-])c(C(=O)[O-])cc3C(=O)[O-])C3CCCc4ccccc43)cc2)cc1
| 4 |
Nc1ncccc1NCc1cccc(-c2cccnc2)c1
| 4 |
O=C([O-])CNC(=O)C(=O)[O-]
| 4 |
CC(=O)OCC[N+](C)(C)C
| 4 |
NC(=O)c1cc[n+](COC[n+]2ccccc2)cc1
| 4 |
c1ccc(Nc2c[nH]c3ncccc23)cc1
| 4 |
O=C1CC(C=NOCCC[NH2+]Cc2cccc(C(=O)[O-])c2)=NC(=O)N1
| 4 |
CCCOC1(C(=O)[O-])OC(C(O)CO)C(O)C(O)C1O
| 4 |
NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
| 4 |
CC(=O)NCCCCC(NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1c(F)cccc1F
| 4 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cc(F)cc(F)c1
| 4 |
Nc1nc(Nc2ccccc2)sc1C(O)c1cccc(C(F)(F)F)c1
| 4 |
NC(=O)c1sc(Nc2ccccc2)nc1N
| 4 |
C[NH+](C)NC(=O)CCC(=O)[O-]
| 4 |
O=S(=O)([O-])C=Cc1cc(Br)ccc1O
| 4 |
Cc1c(C(=O)[O-])cccc1-c1nc2nc(N)nc(OCC3CCCCC3)c2[nH]1
| 4 |
O=C(NCC1c2ccccc2Oc2ccccc21)C1CCC[NH2+]C1
| 4 |
[NH3+]C(C(=O)[O-])C(O)C1(C(=O)[O-])CCC(CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)[O-])[NH2+]1
| 4 |
Cc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)no1
| 4 |
[NH2+]=C1NC2(c3cccc(-c4cncnc4)c3)CCOCC2O1
| 4 |
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
| 4 |
NC(=[NH2+])NCCCC([NH3+])C(=O)[O-]
| 4 |
CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-]
| 4 |
C[n+]1cnc2[nH]cnc2c1N
| 4.01 |
NC(=[NH2+])c1ccccc1
| 4.01 |
COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
| 4.01 |
CC(C)CC([NH2+]CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O
| 4.01 |
O=C(Nc1ccccc1)c1ccn[nH]1
| 4.01 |
CC(=O)OCC[N+](C)(C)C
| 4.01 |
Clc1ccc2nc[nH]c2c1
| 4.01 |
O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)[O-])c1
| 4.01 |
O=C(Nc1ccc(Oc2ccncc2)cc1)c1ccnc(N2CCOCC2)c1
| 4.01 |
O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O
| 4.02 |
COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3
| 4.02 |
CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(N)=O
| 4.02 |
OCC1OC(c2cc(O)c(Cl)cc2O)C(O)C(O)C1O
| 4.02 |
CCOC(=O)C[n+]1c(NC(N)=[NH2+])sc2cc(O)ccc21
| 4.02 |
COC(=O)c1ccc(CNC(=O)C2CC(O)CN2C(=O)Cc2cc(C)no2)cc1
| 4.02 |
Brc1cncc(-c2nnn[nH]2)c1
| 4.02 |
CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NCC(=O)O)C(C)O
| 4.03 |
N=c1cccc(CCc2ccc3cc[nH]c3c2)[nH]1
| 4.03 |
O=[N+]([O-])c1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1
| 4.03 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-]
| 4.03 |
CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C=O
| 4.03 |
OCC1OC(NC(=S)N=NCc2ccc(Br)cc2)C(O)C(O)C1O
| 4.03 |
CCCCCCCC(=O)[O-]
| 4.03 |
c1cc2c(cn1)cnc1sccc12
| 4.03 |
Cc1n[nH]c2cn[nH]c12
| 4.03 |
O=[N+]([O-])c1cccc2cccnc12
| 4.03 |
CC(NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 4.03 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O
| 4.04 |
Oc1ccccc1
| 4.04 |
CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)CC)C(=O)[O-]
| 4.04 |
O=C([O-])C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1
| 4.05 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1
| 4.05 |
[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-]
| 4.05 |
O=C([O-])CCc1ccccc1
| 4.05 |
O=C([O-])CCCCCCCC(=O)[O-]
| 4.05 |
O=C([O-])C(=O)[O-]
| 4.05 |
CC(=O)NC1C(O)C[NH2+]C(CO)C(O)C1O
| 4.05 |
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| 4.05 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(C)C)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-])C(C)O
| 4.05 |
O=C([O-])c1cc(O)[nH]c(=O)c1
| 4.05 |
OCC1[NH2+]CC(O)C(O)C1O
| 4.05 |
CC(C)CC(NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O
| 4.06 |
CN1CC=Nc2c1[nH]c(=[NH2+])[nH]c2=O
| 4.06 |
CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| 4.06 |
CC[NH+](CC)CCNS(=O)(=O)c1ccc(Cl)cc1
| 4.06 |
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| 4.06 |
OCC1OC(OC2C(O)C(O)c3[nH]cc[n+]3C2CO)C(O)C(O)C1O
| 4.06 |
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
| 4.07 |
NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
| 4.07 |
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