smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Fc1ccccc1-c1c[n+]2cc[nH]c2c(NCc2cccnc2)n1
| 6.1
|
CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
| 6.1
|
Cc1cc2[nH][nH]c(=O)[n+]2c2ccccc12
| 6.1
|
CC(NC(=O)C1CCCN1C(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(N)=O
| 6.1
|
CC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1
| 6.1
|
CCC(C)C(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O
| 6.1
|
CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O
| 6.1
|
CC(=O)CNC(=O)OCc1ccccc1
| 6.1
|
[NH2+]=c1[nH]c(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1
| 6.1
|
C=C1CC23C=CC(=O)C(C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)C2CC1CC3O
| 6.1
|
CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)NC(CO)Cc1ccccc1
| 6.1
|
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)[O-])C(C)O
| 6.1
|
O=C([O-])C1OC(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)C(OS(=O)(=O)[O-])C(O)C1O
| 6.1
|
c1ccc(Cn2cc(-c3c[nH]c4ncccc34)nn2)cc1
| 6.1
|
O=C([O-])C(=O)C=C(O)c1cccc(Br)c1
| 6.1
|
CCCCCCCCCCCCCC(=O)[O-]
| 6.1
|
Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2c1
| 6.1
|
O=C([O-])C1OC(O)C(OS(=O)(=O)[O-])C(O)C1OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(O)C5NS(=O)(=O)[O-])C(O)C4OS(=O)(=O)[O-])C(O)C3NS(=O)(=O)[O-])C(O)C2OS(=O)(=O)[O-])C(O)C1NS(=O)(=O)[O-]
| 6.1
|
CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21
| 6.1
|
CC(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C
| 6.1
|
COc1nc2nc(N)nc(N)c2nc1C
| 6.1
|
CC(C)CC([NH3+])C(=O)[O-]
| 6.1
|
CC(C)CC([NH3+])C(=O)[O-]
| 6.1
|
CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
| 6.1
|
O=c1cc(-c2ccc(O)cc2)oc2ccccc12
| 6.1
|
Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
| 6.1
|
CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)[O-]
| 6.1
|
CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
| 6.1
|
Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C
| 6.11
|
O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21
| 6.11
|
COc1ccccc1-c1cc(C(CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O
| 6.11
|
CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)O)C(C)CC
| 6.11
|
C=CCC(NC(=O)C(O)CC(=O)OCC)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
| 6.11
|
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
| 6.11
|
O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
| 6.11
|
Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2
| 6.11
|
O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccncc1
| 6.11
|
COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O
| 6.11
|
CC(Oc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
| 6.11
|
Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-]
| 6.11
|
O=C(CCc1cc(C(=O)c2cccc(F)c2)c[nH]1)CC(O)C(=O)[O-]
| 6.11
|
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(C(F)(F)F)OC(=[NH2+])N1
| 6.11
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1
| 6.11
|
COc1cc(Cl)c(C#N)cc1C(=O)NCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1
| 6.11
|
C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)COC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)O2)C(O)C(C(O)CO)O1
| 6.11
|
C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| 6.11
|
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C(=O)NCC=O)C(C)C
| 6.12
|
CSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
| 6.12
|
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
| 6.12
|
C[NH+](C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
| 6.12
|
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
| 6.12
|
CC(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O
| 6.12
|
[NH3+]C(Cc1c(-c2nnn(Cc3ccccc3)n2)o[nH]c1=O)C(=O)[O-]
| 6.12
|
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
| 6.12
|
OCC1[NH2+]C(CO)C(O)C(O)C1O
| 6.12
|
COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)C=CC(C)(C)C
| 6.12
|
OCC1C[NH2+]CC(O)C1O
| 6.12
|
O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
| 6.12
|
CC[NH+]1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
| 6.12
|
COC1OC(CO)C(O)C(O)C1SC1OC(CO)C(O)C(O)C1O
| 6.12
|
CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)[NH2+]CC(O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O
| 6.12
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc(=O)o[nH]2)=N1
| 6.12
|
OC1C(O)C(O)C(O)C(O)C1O
| 6.12
|
CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2ccccc21
| 6.12
|
Cc1cccc2c1CCN(C(=O)C1CCCCC1C(=O)[O-])C2CN1Cc2ccccc2C1=O
| 6.12
|
CC(C)CC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C
| 6.12
|
CS(=O)(=O)c1ccc(C[NH+]2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1
| 6.13
|
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
| 6.13
|
Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O
| 6.13
|
CCOC(Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-]
| 6.13
|
O=C1C(=NO)c2c(C=Cc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
| 6.13
|
CC1SCc2ncnc(N3CCN(C(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c21
| 6.13
|
CNc1nc2cc3c(=O)[nH]cnc3c(CC[NH2+]CC3CCCC3)c2[nH]1
| 6.13
|
Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1
| 6.13
|
Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1
| 6.13
|
COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
| 6.13
|
CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1
| 6.13
|
NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
| 6.14
|
[NH3+]C(CCSCC(O)C(O)C(=O)NO)C(=O)[O-]
| 6.14
|
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
| 6.14
|
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4
| 6.14
|
Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4ncn[nH]4)ncn3)s2)c(C(F)(F)F)o1
| 6.14
|
CC(C)C1=CC(=O)C(=O)C(O)C=C1
| 6.14
|
O=C(NCc1cccs1)C(O)C(O)C(=O)N1CCCC1c1ccccc1
| 6.14
|
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1
| 6.14
|
COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1
| 6.14
|
CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C
| 6.14
|
N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1
| 6.14
|
COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]1CC[NH2+]CC1
| 6.14
|
CCCCCCCCCCC=O
| 6.15
|
CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)O)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-]
| 6.15
|
CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
| 6.15
|
O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
| 6.15
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](C)=C2
| 6.15
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](C)=C2
| 6.15
|
OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| 6.15
|
O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl
| 6.15
|
Cc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2=Cc3ccccc3Oc3ccccc32)c1
| 6.15
|
Nc1c(C(=O)c2cccc(OCC(O)CO)c2)cnn1-c1ccc(F)cc1
| 6.15
|
CN(C)c1ccc(C2Sc3cc(O)ccc3N2C)cc1
| 6.15
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.