smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CNC(=Nc1ccc(OC)c2ccccc12)SC | CI | 0 |
O=Nc1cc(S(=O)(=O)O)c2ccccc2c1O | CI | 0 |
O=C(NCC(Br)=CBr)Nc1cccc2ccccc12 | CI | 0 |
CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12 | CI | 0 |
CC(=O)Oc1cc(C)c(Cl)c2c(OC(C)=O)cc(C(C)=O)c(O)c12 | CI | 0 |
Brc1c(C(Br)Br)ccc2ccccc12 | CI | 0 |
COC(=O)c1cccc2cccc(C(=O)N(C)CCN(C)C)c12 | CI | 0 |
O=C(O)C(=C=Cc1cccc2ccccc12)C(=O)O | CI | 0 |
COC(=O)C(=O)C(C#N)c1cccc2ccccc12 | CI | 0 |
CN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1 | CI | 0 |
O=S(=O)(CC#CCO)c1ccc2ccccc2c1 | CI | 0 |
O=S(=O)(CC#CCO)c1cccc2ccccc12 | CI | 0 |
COC(=O)c1cc(OC(C)=O)c2c(OC)ccc(OC)c2c1 | CI | 0 |
CCOC(=O)c1cc(OC(=O)CC)c2c(OC)ccc(OC)c2c1 | CI | 0 |
CC(=O)Nc1ccc(SC#N)c2c(NC(C)=O)cccc12 | CI | 0 |
CCN(CC)C(=O)c1cccc2c(OC)ccc(OC)c12 | CI | 0 |
CCN(CC)C(=O)c1cccc2cccc(OC)c12 | CI | 0 |
O=C(O)C(Cl)=C(Cl)C=NNC(=O)c1cc2ccccc2cc1O | CI | 0 |
COc1cc2ccc(CC(=O)O)cc2cc1OC | CI | 0 |
COc1cc2ccc(CC#N)cc2cc1OC | CI | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12 | CI | 0 |
O=C(O)CCNS(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
O=C(O)CCCNS(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
CN(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
CC(C)C(=O)NC(C)C(=O)N(Cc1ccc2ccccc2c1)N=O | CI | 0 |
CCCNC(=O)c1cc2ccccc2cc1C(=O)OC | CI | 0 |
CCOC(=O)c1cc(OC(C)=O)c2ccccc2c1 | CI | 0 |
CCCOC(=O)c1cc(OC(C)=O)c2c(OC)ccc(OC)c2c1 | CM | 1 |
C=C(CCCC(C)OC(=O)NC(C)c1cccc2ccccc12)[Si](C)(C)C | CI | 0 |
NNc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccc2ccccc12 | CI | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
CCOC(=O)C(=O)C(CCC(=O)c1ccc2ccccc2c1O)C(=O)OCC | CI | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
COc1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O | CI | 0 |
CN(C)Cc1c(O)ccc2ccccc12 | CI | 0 |
NC(=O)c1ccc2cc(O)c(O)cc2c1 | CI | 0 |
CCOC(=O)C(=Cc1ccc2ccccc2c1)P(=O)(OCC)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc2ccccc2c1 | CI | 0 |
N#CC=Cc1ccc2ccccc2c1 | CI | 0 |
COc1ccc(OC)c2c(C(C)=O)cccc12 | CI | 0 |
CSC(=N)Nc1cccc2ccccc12.I | CI | 0 |
CCOC(CN(C)C(=S)Nc1cccc2ccccc12)OCC | CI | 0 |
CCOC(CN(C)C(=O)Nc1cccc2ccccc12)OCC | CI | 0 |
COC(CN(C)C(=S)Nc1cccc2ccccc12)OC | CI | 0 |
N#CC(=CNC(=S)C(N)=S)C(=O)c1ccc2ccccc2c1 | CI | 0 |
N#CC(=CNC(N)=S)C(=O)c1ccc2ccccc2c1 | CI | 0 |
CC(=O)NNC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1 | CI | 0 |
C=C(C)CNC(=S)N(N)c1ccc2ccccc2c1 | CI | 0 |
COc1cc(Br)c(OC)c2c(OC)cc(C)cc12 | CI | 0 |
COc1ccc(OC)c2c(OC)cc(C)cc12 | CI | 0 |
COc1cc(C)cc2ccc(Br)c(O)c12 | CI | 0 |
COc1cc(C)c(Br)c2ccc(Br)c(O)c12 | CI | 0 |
CCN(CC)C(=O)Oc1c(Br)ccc2cc(C)cc(OC)c12 | CI | 0 |
CC(=O)Oc1ccc2ccccc2c1Br | CI | 0 |
O=S(=O)(Oc1cccc2ccccc12)C(F)(F)F | CI | 0 |
C[Sn](C)(C)c1cccc2ccccc12 | CI | 0 |
COc1ccc(CNC(=N)N)c2ccccc12.O=S(=O)(O)O | CI | 0 |
N#CC(C#N)=Cc1c(O)ccc2ccccc12 | CI | 0 |
I.N=C(NN)Nc1cccc2ccccc12 | CI | 0 |
O=CNNC(=O)Nc1cccc2ccccc12 | CI | 0 |
S=C(NCC(Br)=CBr)Nc1cccc2ccccc12 | CI | 0 |
C[N+](C)(C)CCOP(=O)([O-])OCCNC(=O)c1ccc2ccccc2c1 | CI | 0 |
COc1ccc2cc(C(=O)O)ccc2c1OC | CI | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCCN)cccc12 | CI | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCCCNCCN)cccc12 | CI | 0 |
CN(C)c1cccc2c([SH](=O)=O)cccc12.[NaH] | CI | 0 |
COC(=O)c1ccc2c(O)c(O)ccc2c1 | CI | 0 |
CS(=O)(=O)Nc1ccc2ccccc2c1 | CI | 0 |
Cl.Nc1c(O)c(C(=O)O)cc2ccccc12 | CI | 0 |
O=Nc1c(O)c(N=O)c2ccccc2c1O | CI | 0 |
O=Nc1c(O)ccc2ccccc12 | CI | 0 |
O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[NaH] | CI | 0 |
O=C(O)C(Oc1ccc2cc(Br)ccc2c1)C(=O)O | CI | 0 |
COc1cc2cccc(N)c2cc1OC | CI | 0 |
CC(=NNC(=N)SB(F)F)c1ccc2ccccc2c1 | CI | 0 |
NCC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[NaH] | CI | 0 |
Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 | CI | 0 |
COC(N)=C(C#N)N=Cc1ccc2ccccc2c1 | CI | 0 |
O=C(NCCCCN(CCCNC(=O)C(F)(F)F)Cc1ccc2ccccc2c1)C(F)(F)F | CI | 0 |
NCCCCN(CCCN)Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F | CI | 0 |
COc1c(C)c(CC=C(C)CCCCO)c(OC)c2ccccc12 | CI | 0 |
COc1c(C)c(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(OC)c2ccccc12 | CI | 0 |
COc1c(C)c(CC=C(C)CCCCO[Si](C(C)C)(C(C)C)C(C)C)c(OC)c2ccccc12 | CI | 0 |
COc1c(C)c(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c2ccccc12 | CI | 0 |
C#CCOC(=O)C(C)c1ccc2cc(OC)ccc2c1 | CI | 0 |
COC(=O)c1ccc2cc(O)ccc2c1 | CI | 0 |
COC(=O)c1ccc2cc(O)c(O)cc2c1 | CI | 0 |
O=C(O)c1ccc2c(O)c(O)ccc2c1 | CI | 0 |
O=C(O)c1ccc2cc(O)ccc2c1 | CI | 0 |
CC(=O)NCCCCN(CCCNC(C)=O)C(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12 | CI | 0 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | CI | 0 |
COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1 | CI | 0 |
O=c1cc(-c2ccccc2)oc2ccccc12 | CI | 0 |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | CI | 0 |
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 | CI | 0 |
O=c1cc(-c2ccccc2)oc2ccc(O)cc12 | CI | 0 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 | CI | 0 |
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.