smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl
| 5 |
COC1OC(C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21
| 5 |
[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-]
| 5 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 5 |
COc1ccc(C(=O)N2CCCc3cc(C4[NH2+]NC(=O)SC4C)ccc32)cc1OC
| 5 |
CC(=O)Nc1ccc(C(=O)[O-])cc1NC(N)=[NH2+]
| 5 |
CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)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(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)[O-]
| 5 |
CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)[O-]
| 5 |
COC1OC(C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21
| 5 |
Nc1ncnc2c(C3OC(CO)C(O)C3O)n[nH]c12
| 5 |
CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO
| 5 |
NC(=[NH2+])c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1
| 5 |
[NH3+]CCCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-]
| 5 |
CC(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CCC(=O)[O-])C(C)C)C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
| 5 |
O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
| 5 |
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| 5 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
| 5 |
CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(CS)NC(=O)C([NH3+])Cc1ccccc1)C(N)=O
| 5 |
CCOC(=O)CCc1ccc2ccc(C(N)=[NH2+])cc2c1
| 5 |
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
| 5 |
CC(C)CC(NC(=O)c1ccco1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 5 |
COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O
| 5 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])C(C)O)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O
| 5 |
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 5 |
CN(C)c1ccc(C(=O)NCC2[NH2+]C(CO)C(O)C2O)cc1
| 5 |
CC(=O)[N+](=O)CCCC(NC(=O)C(C)NC(=O)C([NH3+])CO)C(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C(C)=O)NC(=O)C(CC(=O)[O-])NC1=O
| 5 |
NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC[N+](=O)C=O)NC(=O)C1CCN=C(C([NH3+])CO)N1)C(=O)NC(CCC[N+](=O)C=O)C(=O)NCC(=O)[O-]
| 5 |
O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
| 5 |
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
| 5 |
CCOc1cc(CC2SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O
| 5 |
Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
| 5 |
COc1ccc(C(=O)N=NCc2cc(Br)c(O)c(Br)c2O)cc1
| 5 |
CC([NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C)C(C)O
| 5 |
COc1cc(N)ccc1-c1ccc2c(-c3nc4cccc(N5CC[NH+](C)CC5)c4[nH]3)[nH]nc2c1
| 5 |
OCC1[NH2+]CC(O)C(O)C1O
| 5 |
CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
| 5 |
O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)[nH]nc2[nH]1
| 5 |
CNC(NC)=[NH+]CCCC(NC(=O)C[NH3+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)[O-]
| 5 |
CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC
| 5 |
COc1cccc(C(N)=O)c1
| 5 |
CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
| 5 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O
| 5 |
Nc1ncnc2c1cnn2CC1CC[NH2+]CC1
| 5 |
NC(=O)c1ccc2cccc(O)c2n1
| 5 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(=[NH2+])N2)cc1
| 5 |
O=C([O-])CC(=O)C(=O)[O-]
| 5 |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1
| 5 |
O=C([O-])c1ccc2cccc(O)c2n1
| 5 |
CCOc1c(I)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1
| 5 |
CC1=C(CCc2nn[nH]n2)c2cc(F)ccc2C1=Cc1ccc(C(C)C)cc1
| 5 |
CC1=C(CCc2nn[nH]n2)c2ccccc2C1=Cc1ccc(C(C)C)cc1
| 5 |
O=NC1CCc2cc(-c3nc(C4CC[NH2+]CC4)[nH]c3-c3ccncc3)ccc21
| 5 |
Cc1ccc(OCc2nc(C(=O)NC3CCS(=O)(=O)C3)cs2)cc1
| 5 |
Nc1cccc2c(=O)[nH]ccc12
| 5 |
CC1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12
| 5 |
CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
| 5.01 |
O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)c1cccnc1
| 5.01 |
CCc1ccc(C=C2SC(=NC(c3ccc(F)cc3)c3nnn[nH]3)NC2=O)o1
| 5.01 |
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
| 5.01 |
CCN1CCN(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
| 5.01 |
CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-]
| 5.01 |
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-]
| 5.01 |
CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1
| 5.01 |
O=C([O-])C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1
| 5.01 |
O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(-c2ncccn2)c1
| 5.01 |
Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
| 5.01 |
CCN1CNS(=O)(=O)c2ncccc21
| 5.01 |
O=C1C[NH2+]CC2=C1C(c1ccccc1F)c1c[nH]nc1N2
| 5.01 |
Nc1nc2cc[nH]c2c(=O)[nH]1
| 5.02 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-]
| 5.02 |
CCNC(=O)c1[nH]nc(C2=CC(Cl)=C(O)CC2=O)c1N1CC[NH2+]CC1
| 5.02 |
Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1
| 5.02 |
CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC(O)[NH2+]1)C(C)O)C(C)O)C(=O)[O-]
| 5.02 |
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-]
| 5.02 |
Nc1ccc(S(=O)(=O)N(CC[NH2+]CCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
| 5.02 |
O=C(NCCC1C=CCCC1)Nc1ccc2nnsc2c1
| 5.02 |
CCCCCCCCCCCCCC(=O)[O-]
| 5.02 |
CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)[O-]
| 5.02 |
CC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(=O)NCCc1ccccc1
| 5.02 |
CCC(CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
| 5.02 |
CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CO)C(=O)[O-]
| 5.02 |
O=C([O-])CCC(=O)C(=O)[O-]
| 5.02 |
O=C([O-])c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1
| 5.02 |
O=C([O-])c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1
| 5.02 |
CC(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
| 5.02 |
COc1cccc2c(O)c3c(O)c4c(c(O)c3c(O)c12)C(OC1CC([NH3+])C(O)C(C)O1)CC(O)(C(=O)CO)C4
| 5.03 |
CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C[NH3+])C(C)O)C(=O)[O-]
| 5.03 |
CC(O)C([NH3+])C(=O)[O-]
| 5.03 |
CC([NH3+])C(=O)[O-]
| 5.03 |
CC([NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NC(C=O)CO)C(C)O
| 5.03 |
[NH3+]C(Cc1o[nH]c(=O)c1Br)C(=O)[O-]
| 5.04 |
COC1OC(CO)C(O)C(OC2OC(C)C(O)CC2O)C1OC1OC(CO)C(O)C(O)C1O
| 5.04 |
CC(=O)NCCCCC(NC(=O)C(C)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)O)C(C)C
| 5.04 |
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
| 5.04 |
Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1
| 5.04 |
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-]
| 5.04 |
[NH3+]CC1CN(c2ncnc3[nH]cnc23)CCO1
| 5.04 |
CC(C)CC(Cl)C(=O)[O-]
| 5.04 |
C[N+](=NO)C1=CC(=O)C(=O)C=C1
| 5.04 |
CCC[NH+](CCC)Cc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO
| 5.04 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.