smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-]
| 4.25 |
CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC
| 4.26 |
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)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O
| 4.26 |
O=C([O-])c1ccccc1S
| 4.26 |
C[n+]1ccc(Cl)c(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)c1
| 4.26 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C
| 4.26 |
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
| 4.26 |
CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-]
| 4.27 |
COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3[nH]2)c1
| 4.27 |
CC([NH3+])C(=O)c1c(C(C)C)nn2ccccc12
| 4.27 |
COC1OC(C(O)CO)C(O)C(O)C1O
| 4.27 |
c1cc2cnc3sccc3c2cn1
| 4.27 |
CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O
| 4.27 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C[NH3+])C(C)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O
| 4.28 |
[NH3+]C(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.28 |
O=C([O-])C1OC(O)C(O)C(O)C1O
| 4.28 |
O=c1[nH]cnc2sc3c(c12)CCCC3
| 4.28 |
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1
| 4.28 |
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 4.28 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
| 4.28 |
CCC([NH3+])[NH2+]CCCC([NH3+])C(=O)[O-]
| 4.28 |
CC1=CC(O)=CC(C)(C)C1(O)C=CC(C)CC(=O)[O-]
| 4.28 |
CC(NC(=O)C(CO)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-]
| 4.28 |
O=C(NCc1ccc(Cl)cc1)C1CC(O)CN1C(=O)c1ccccc1Cl
| 4.28 |
C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 4.28 |
Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O
| 4.29 |
NC(=[NH2+])c1ccccc1
| 4.29 |
NC(=[NH2+])c1ccccc1
| 4.29 |
CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C(=O)CCC2(C)C(=O)CCC12
| 4.29 |
CCSC1OC(CO)C(O)C(O)C1O
| 4.29 |
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-]
| 4.3 |
CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C(C)C)C(C)C
| 4.3 |
COC=CC([NH3+])C(=O)[O-]
| 4.3 |
Cn1c(=O)c2[nH]c(=[NH2+])[nH]c2n(C)c1=O
| 4.3 |
OCC1OC(OC2C(O)C[NH2+]OC2CO)C(O)C(O)C1O
| 4.3 |
[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-]
| 4.3 |
O=C1N=C(S)SC1Cc1ccc(C(F)(F)F)cc1
| 4.3 |
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1
| 4.3 |
CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC
| 4.3 |
CC(Oc1cc(-n2cnc3ccccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
| 4.3 |
O=C([O-])c1cccc(CSCc2ccc(Cl)cc2Cl)c1
| 4.3 |
Cc1ccc(OCCn2c(SCCC(=O)[O-])nc3ccccc32)cc1
| 4.3 |
COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-]
| 4.3 |
O=C([O-])C(=O)CS(=O)(=O)[O-]
| 4.3 |
OCC1OC(NC(S)=NN=Cc2cccc(Br)c2)C(O)C(O)C1O
| 4.3 |
O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1
| 4.3 |
CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 4.3 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C
| 4.3 |
O=C(CS)NCCCCCC(=O)Nc1ccccc1
| 4.3 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O
| 4.3 |
CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1
| 4.3 |
O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)C2c2cc(Cl)c3c(c2)OCO3)c1
| 4.3 |
[NH2+]=C(N=O)NCCC([NH3+])C(=O)[O-]
| 4.3 |
OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
| 4.3 |
CC(C)(C)c1ccc(O)c(O)c1
| 4.3 |
O=C([O-])c1cc(O)c(O)c(Oc2cccc([N+](=O)[O-])c2)c1
| 4.3 |
CC(C)CN1C(=O)C(=Cc2ccc(O)cc2)SC1=S
| 4.3 |
CCC(C)N1C(=O)C(=Cc2ccc(O)cc2)SC1=S
| 4.3 |
N=C1NC(=O)C(=Cc2ccc(N)cc2)S1
| 4.3 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
| 4.3 |
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)NC(C)C(=O)[O-]
| 4.3 |
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(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-]
| 4.3 |
O=C([O-])Cc1cccs1
| 4.31 |
CCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)C
| 4.31 |
CCC(C)C(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC
| 4.31 |
CCCNc1nc(N)c(C(O)c2ccncc2)s1
| 4.31 |
CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(C=N)CCC(N)=O
| 4.31 |
CC(C)CC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=N)CCC(N)=O
| 4.31 |
Nc1nc2ccc(C(F)(F)F)cc2s1
| 4.31 |
CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(C)cc1
| 4.31 |
COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21
| 4.31 |
O=C(CCCc1ccc2c(c1)CCCC2)NC1OC(CO)C(O)C(O)C1O
| 4.31 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)[O-]
| 4.31 |
CC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C(C)O
| 4.31 |
CC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C(C)O
| 4.31 |
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 4.32 |
COC1OC(C)C(O)C(O)C1O
| 4.32 |
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
| 4.32 |
Nc1ncnc2c(C3OC(CO)C(O)C3O)n[nH]c12
| 4.32 |
CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C)C(C)C
| 4.32 |
CSCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-]
| 4.32 |
CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.32 |
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-]
| 4.32 |
CC1=CC(=O)C(C(C)C)=CC1=O
| 4.32 |
c1cncc(Nc2ncnn3cccc23)c1
| 4.32 |
N=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1
| 4.33 |
Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Br)c(Br)c1Br
| 4.33 |
CC(=O)NC1C(OC(C)C([NH3+])C(=O)[O-])OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| 4.33 |
O=C(Nc1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)n1)c1ccccc1
| 4.33 |
CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)[O-]
| 4.33 |
CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(N)=O
| 4.33 |
O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)C2c2cccc(C(F)(F)F)c2)c1
| 4.33 |
O=C([O-])c1sc2cc(-n3c(S)nnc3-c3ccc(F)cc3)ccc2c1Cl
| 4.33 |
CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
| 4.34 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)[O-])C(C)O
| 4.34 |
CC(=O)SCC[N+](C)(C)C
| 4.34 |
CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)O
| 4.34 |
C=CCc1ccc(O)c(-c2cc(C=CC)ccc2O)c1
| 4.34 |
CCC(NC(=O)C(CCCCNC(C)=O)NC(=O)C(C)NC(=O)CNC(=O)C[NH2+]C(O)C(CCCCNC(C)=O)NC(=O)C[NH3+])C(=O)[O-]
| 4.34 |
COc1cc2c(c(OC)c1OC)C1=CCC(=O)C(=O)C=C1C(NC(C)=O)CC2
| 4.34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.