smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1nn2c(=O)c([N+](=O)[O-])c(C=Cc3ccc(F)cc3)nc2s1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(NNc5ccc(S(N)(=O)=O)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(NNc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNc3c4ccccc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cccc34)cc2)n1 | CI | 0 |
Nc1c2ccccc2nc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc12 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(N)c3c2)cc1 | CM | 1 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(N)(=O)=O)cc5)c4c3)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c4c3)cc2)no1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(N)(=O)=O)cc5)c4c3)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c4c3)cc2)n1 | CM | 1 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cc34)cc2)n1 | CM | 1 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cc34)cc2)n1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cc34)cc2)no1 | CI | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)Nc6nccc(C)n6)cc5)c4c3)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c4c3)cc2)n1 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
O=C(O)c1ccccc1C=C1Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccc3c(c2C1O)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccc3c(c2C1)CCC3 | CI | 0 |
O=C(O)C=CC(=O)O.[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)CC1 | CI | 0 |
[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccc(CSCC(N)C(=O)O)cc3)cc2)CC1 | CI | 0 |
CC(C)(C)c1ccc(O)c(C(O)c2ccncc2)c1 | CI | 0 |
Cc1cccc(C(O)c2ccncc2)c1O | CI | 0 |
CC(C)(C)c1ccc(O)c(C(O)c2cccnc2)c1 | CI | 0 |
Cc1cccc(C(O)c2cccnc2)c1O | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ccsc12 | CI | 0 |
CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3sccc32)C(Br)C1OC(C)=O | CI | 0 |
O=c1[nH]c2ccsc2c(=O)n1COCc1ccccc1 | CI | 0 |
Cc1csc2c(=O)n(COCc3ccccc3)c(=O)[nH]c12 | CI | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCCCC2 | CI | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCC2 | CI | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCCC2 | CI | 0 |
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 | CI | 0 |
O=S(CCc1ccccc1)Nc1ccccc1 | CI | 0 |
COc1ccc(NS(=O)CCc2ccccc2)cc1 | CI | 0 |
O=S(Nc1ccccc1)c1ccc(-c2ccccc2)cc1 | CI | 0 |
COc1ccc(NS(=O)c2ccc(-c3ccccc3)cc2)cc1 | CI | 0 |
N#CC1(C#N)NC(c2ccsc2)C(C#N)(C#N)NC1c1ccsc1 | CI | 0 |
COC(=N)C1(C#N)NC(c2ccsc2)C(C#N)(C#N)NC1c1ccsc1 | CI | 0 |
NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1 | CI | 0 |
O=C(OCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cn1)NC(=O)C(F)(F)F | CI | 0 |
CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(N(C)C)cc3)c2=O)cc1 | CI | 0 |
COc1ccc(OC)c2cc(Cc3ccc(N(C)C)cc3)c(=O)c(Cc3ccc(N(C)C)cc3)cc12 | CI | 0 |
COCOc1c(C(OCOC)c2cnc(Sc3ccccc3)n2C)ccc(OC)c1OC | CI | 0 |
COCOc1c(C(O[Si](C)(C)C(C)(C)C)c2cnc(Sc3ccccc3)n2C)ccc(OC)c1OC | CI | 0 |
Nc1cccnc1NCC1(CO)CCCC1 | CI | 0 |
O=[N+]([O-])c1cccnc1NCC1(CO)CCCC1 | CI | 0 |
O=c1ccn(CC2(CO)CCC2)c(=O)[nH]1 | CI | 0 |
Cc1cn(CC2(CO)CCC2)c(=O)[nH]c1=O | CI | 0 |
CCOP(=O)(CCC(O)CNc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)OCC | CI | 0 |
CCOP(=O)(CCCC(O)CNc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)OCC | CI | 0 |
Nc1nc(Cl)cc(OCC2(CO)CC2)n1 | CI | 0 |
C=CC1CC1(CO)COc1cc(Cl)nc(N)n1 | CI | 0 |
COC1C=C(NCC2(CO)CCC2)NC(=N)N1 | CI | 0 |
CC1C=C(NCC2(CO)CCC2)NC(=N)N1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CCC(OCc3ccccc3)C2)n1 | CM | 1 |
Nc1nc(Cl)c(N)c(NCC2(CO)CCC(OCc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CC(CCCc3ccccc3)C2)n1 | CI | 0 |
Cl.Nc1nc(Cl)c(N)c(NCC2(CO)CC(CCCc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CC(Cc3ccccc3)C2)n1 | CI | 0 |
Cl.Nc1nc(Cl)c(N)c(NCC2(CO)CC(Cc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CC(=O)C2)n1 | CI | 0 |
Nc1nc(Cl)c(C=NO)c(NCC2(CO)CC(=O)C2)n1 | CI | 0 |
CN1NC2=NCCCN2C1=O | CI | 0 |
O=C1N(CCO)NC2=NCCCN12 | CI | 0 |
CN(NC(=O)c1ccco1)C1=NCCN1.I | CI | 0 |
I.O=C(NNC1=NCCN1)c1ccco1 | CI | 0 |
CN(N=Cc1ccc2ccccc2c1)C1=NCCCCN1.I | CI | 0 |
C(=NNC1=NCCCCN1)c1ccc2ccccc2c1.I | CI | 0 |
CN(N=Cc1ccc2ccccc2c1)C1=NCCCN1.I | CI | 0 |
C(=NNC1=NCCCN1)c1ccc2ccccc2c1.I | CI | 0 |
CN(N=C(C(=O)O)c1ccccc1)C1=NCCCN1.I | CI | 0 |
COc1cc(C=NNC2=NCCCN2)ccc1O.I | CI | 0 |
COCCN(C(=O)c1ccccc1)C1CCC2(SCCS2)c2[nH]c3ccccc3c21 | CI | 0 |
COC(CN(C(=O)c1ccccc1)C1CCC2(SCCS2)c2[nH]c3ccccc3c21)OC | CI | 0 |
O=C(O)CCSCc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(CSCCC(=O)O)c5ccccc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ccccc12.[NaH] | CM | 1 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2ccccc2c1O.[NaH] | CM | 1 |
O=C(NCc1ccccc1)c1c(O)nc2ccccc2c1O | CI | 0 |
O=C(NCc1ccccc1Cl)c1c(O)nc2ccccc2c1O | CI | 0 |
Nc1c2ccccc2nc2ccc3c(=O)cc(-c4ccccc4)oc3c12 | CI | 0 |
O=c1cc(-c2ccccc2)oc2c1ccc1nc3ccccc3c(O)c12 | CI | 0 |
COC(=O)C1=NN2c3ccccc3C(=O)OCCC2C1 | CI | 0 |
COC(=O)C1=NN2c3ccccc3C(=O)OCCC2(C)C1 | CI | 0 |
COc1c(C(=O)O)cccc1-c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(-c3cccc(C(=O)O)c3OC)c2OC)CCNC(=O)c2cccc(-c3cccc(C(=O)O)c3OC)c2OC)c1OC | CI | 0 |
COc1c(C(=O)NCCN(CCNC(=O)c2cccc(-c3cccc(C(=O)N(C)C)c3OC)c2OC)CCNC(=O)c2cccc(-c3cccc(C(=O)N(C)C)c3OC)c2OC)cccc1-c1cccc(C(=O)N(C)C)c1OC | CI | 0 |
CC12Nc3c(Cl)cc(Cl)cc3N1C(=O)c1ccccc12 | CI | 0 |
CC12Nc3ccccc3N1C(=O)c1ccccc12 | CI | 0 |
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=S | CI | 0 |
CCOC(=O)c1c(N2CCCC2)ncn(Cc2ccccc2)c1=S | CI | 0 |
N#Cc1c(N2CCCC2)ncn(-c2ccccc2)c1=S | CI | 0 |
CCOC(=O)c1c(N2CCCC2)ncn(-c2ccccc2)c1=S | CI | 0 |
Cn1cnc(N2CCCC2)c(C#N)c1=S | CI | 0 |
CCOC(=O)c1c(N2CCCC2)ncn(C)c1=S | CI | 0 |
N#CC(C(=S)NCc1ccccc1)=C(N)N1CCCC1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.