smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1nn2c(nc1=O)sc1ccc3ccccc3c12 | CI | 0 |
CCOC(=O)c1nn2c(nc1=O)sc1ccc3ccccc3c12 | CI | 0 |
COC(=O)Cc1nn2c(nc1=O)sc1ccc3ccccc3c12 | CI | 0 |
O=C(O)CCc1nn2c(nc1=O)sc1ccc3ccccc3c12 | CI | 0 |
CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NCC(=O)O)[SH+][Ni-2]23[SH+]1 | CI | 0 |
CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NC(C)C(=O)O)[SH+][Ni-2]23[SH+]1 | CI | 0 |
CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NC(CC(C)C)C(=O)O)[SH+][Ni-2]23[SH+]1 | CI | 0 |
CSCCC(NC1=N[N+]2=C(c3ccccc3)C=[N+]3N=C(SC)[SH+][Ni-2]32[SH+]1)C(=O)O | CI | 0 |
CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NCCC(=O)O)[SH+][Ni-2]23[SH+]1 | CI | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 | CI | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc(Cl)cc12 | CI | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc(Br)cc12 | CI | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 | CI | 0 |
COc1ccc2[nH]cc(C(=O)C(=O)NC34CC5CC(CC(C5)C3)C4)c2c1 | CI | 0 |
CCCC(=O)[OH+][Co-4]12([OH+]C(=O)CCC)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])[OH2+] | CI | 0 |
O=C(CCl)[OH+][Co-4]12([OH+]C(=O)CCl)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])[OH2+] | CI | 0 |
O=C[OH+][Co-4]12([OH+]C=O)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])O | CI | 0 |
[BrH+][Co-4]12([BrH+])(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])[OH2+] | CI | 0 |
N#C[S-].N#C[SH+][Co-4]12([SH+]C#N)(NCCN1)NCCN2 | CI | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)Oc2ccccc2)CC1=Cc1ccccc1 | CI | 0 |
COc1ccc(OC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)cc1 | CI | 0 |
Cc1ccc(OC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)cc1 | CI | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)Oc2ccc(Cl)cc2)CC1=Cc1ccccc1 | CI | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1=Cc1ccccc1 | CI | 0 |
COC(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CCc1cccc(C(C)CC)c1NC(=O)C(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC | CI | 0 |
COC(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)OC | CI | 0 |
COC(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)C(=O)Nc1ccccc1C(C)C | CI | 0 |
COc1ccc(OC)c(NC(=O)CCCC(CC(=O)c2ccc(O)c(OC)c2)=NNC(=O)C[N+](C)(C)C)c1.[Cl-] | CI | 0 |
NNC(=O)C(=O)NN=C(CCCC(=O)Nc1ccc(Cl)cc1)CC(=O)c1ccc(F)cc1 | CI | 0 |
Cc1ccc(NC(=O)CCCC(CC(=O)c2ccc(Br)cc2)=NNC(=O)CC#N)cc1 | CI | 0 |
O=C(CCCC(CC(=O)c1ccc(Br)cc1)=NO)Nc1ccccc1 | CI | 0 |
Cc1cccc(C)c1NC(=O)CCCC(CC(=O)c1ccc(F)cc1)=NNC(=O)C(=O)NN | CI | 0 |
O=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=... | CM | 1 |
O=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=... | CI | 0 |
CCSCC1OC2OC3C(CSCC)OC(OC4C(CSCC)OC(OC5C(CSCC)OC(OC6C(CSCC)OC(OC7C(CSCC)OC(OC8C(CSCC)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O | CA | 1 |
CCCCCCCCSCC1OC2OC3C(CSCCCCCCCC)OC(OC4C(CSCCCCCCCC)OC(OC5C(CSCCCCCCCC)OC(OC6C(CSCCCCCCCC)OC(OC7C(CSCCCCCCCC)OC(OC8C(CSCCCCCCCC)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=... | CA | 1 |
O=S(=O)(O)NCC1OC2OC3C(CNS(=O)(=O)O)OC(OC4C(CNS(=O)(=O)O)OC(OC5C(CNS(=O)(=O)O)OC(OC6C(CNS(=O)(=O)O)OC(OC7C(CNS(=O)(=O)O)OC(OC8C(CNS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=... | CI | 0 |
O=C1C(=Cc2ccccc2)CCC1=Cc1ccccc1 | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)CCC1=Cc1ccc(O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(O)c(O)c2)CCC1=Cc1ccc(O)c(O)c1 | CI | 0 |
COc1cc(C=C2CCC(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O | CI | 0 |
COc1cc(C=C2CCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | CI | 0 |
N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | CI | 0 |
COc1ccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)cc1OC | CI | 0 |
COc1ccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
COc1cccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F | CI | 0 |
Cc1ccc2c(n1)C(N1CCCCC1)=CC(=O)C2=O | CI | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCCCC1 | CI | 0 |
CC1CCN(C2=CC(=O)C(=O)c3cccnc32)CC1 | CI | 0 |
Cc1ccc2c(n1)C(N1CCC(C)CC1)=CC(=O)C2=O | CI | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCC(C)CC1 | CI | 0 |
NC(=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1[N+](=O)[O-])C(=O)O | CI | 0 |
CC(C)N(CC(OC(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1[N+](=O)[O-])C(=O)OC(C)(C)C | CI | 0 |
CC(C)NCC(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1NC(=O)CCC(=O)O.Cl | CI | 0 |
Nc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1C=O | CI | 0 |
OCCCNCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | CI | 0 |
O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | CI | 0 |
Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1 | CI | 0 |
COC(=O)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 | CI | 0 |
O=S(=O)(c1ccccc1)n1ccc2ccccc21 | CM | 1 |
C=C(C(=O)OC)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 | CI | 0 |
Clc1cc2n[se]nc2cc1Cl | CI | 0 |
Clc1cc(Cl)c2n[se]nc2c1 | CI | 0 |
COC(=O)c1ccc2n[se]nc2c1 | CI | 0 |
Nc1ccc2n[se]nc2c1 | CI | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)cc2n[se]nc12 | CI | 0 |
CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1N=Nc1ccccc1C(=O)O | CI | 0 |
CC1=NN(C(=O)c2ccccc2Br)C(=O)C1N=Nc1ccccc1C(=O)O | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1N=Nc1ccccc1C(=O)O | CI | 0 |
CC1=NN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C(=O)C1N=Nc1ccccc1C(=O)O | CI | 0 |
CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1N=Nc1ccccc1C(=O)O | CI | 0 |
C1CN2CCO[SiH](O1)OCC2 | CI | 0 |
ClC[Si]12OCCN(CCO1)CCO2 | CI | 0 |
ClC(Cl)[Si]12OCCN(CCO1)CCO2 | CI | 0 |
ClCCC[Si]12OCCN(CCO1)CCO2 | CI | 0 |
N#CCCC[Si]12OCCN(CCO1)CCO2 | CI | 0 |
O=C(CCc1n[nH]c(=S)[nH]1)Nc1cc(Cl)ccc1Cl | CI | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CCc1n[nH]c(=S)[nH]1 | CI | 0 |
N#CCCn1c(CCC(=O)Nc2ccc(Cl)cc2Cl)n[nH]c1=S | CI | 0 |
CCc1ccccc1NC(=O)CCc1n[nH]c(=S)[nH]1 | CI | 0 |
O=C(CCc1n[nH]c(=S)[nH]1)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
O=C(O)CSc1nnc(-c2ccc(O)cc2)[nH]1 | CI | 0 |
O=C(O)CSc1nnc(-c2ccccc2)[nH]1 | CI | 0 |
COC(=O)CSc1nnc(-c2ccc(O)c([N+](=O)[O-])c2)[nH]1 | CI | 0 |
O=C(O)CSc1nnc(-c2ccccc2O)[nH]1 | CI | 0 |
CCOC(=O)Nn1c(C)nnc1-c1ccccc1 | CI | 0 |
O=C(O)C1=Cc2cccc3cccc(c23)C1=O | CI | 0 |
NC1=C(O)c2cccc3cccc(c23)C1=O | CI | 0 |
[N-]=[N+]=NC1=CC(=O)c2cccc3cccc1c23 | CI | 0 |
[N-]=[N+]=NC1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O | CI | 0 |
CC(=O)C1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O | CI | 0 |
CC(=O)Oc1cccc2c1C(=O)C(Br)(Br)CCC2 | CI | 0 |
CN(C)CC1CCCc2ccccc2C1=O.Cl | CI | 0 |
C[N+](C)(C)CC1CCCc2ccccc2C1=O.[I-] | CI | 0 |
O=C1CCCCc2cccc(O)c21 | CI | 0 |
CC(=O)Oc1cccc2c1C(=O)CCCC2 | CI | 0 |
Cl.O=C(O)C1Cc2c([nH]c3ccccc23)C=N1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.