smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)C(CO)(c5ccccc5)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)c5ccc(N)cc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=N)N[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COc1ccc(C2CCC(=O)CC2C(=O)O)cc1
| 0 |
COc1ccc2c(c1)C(=O)C13CC(C(=O)N(C)C)C(OC(C)=O)(CCC21)C3
| 0 |
COc1ccc(C2CCC(=O)CC2(O)C(=O)O)cc1
| 0 |
COC(=O)C1(O)CC(=O)CCC1c1ccccc1
| 0 |
O=C(O)C1CC2(CCC1c1ccccc1)SCCS2
| 0 |
c1ccc(CC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
| 0 |
COC(=O)C(CC1CC(=O)N(CCc2c[nH]c3ccccc23)C1)C(=O)OC
| 0 |
COC(=O)C1CC2c3[nH]c4ccccc4c3CCN2C1
| 0 |
COc1ccc2c(c1)CC1c3[nH]c4ccccc4c3CCN1C2
| 0 |
COc1cccc(CC2NCCc3c2[nH]c2ccccc32)c1
| 0 |
O=C1CCC2c3[nH]c4ccccc4c3CCN12
| 0 |
OCC1CC2c3[nH]c4ccccc4c3CCN2C1
| 0 |
Cn1c2c(c3ccccc31)C(=O)CC2(C)C
| 0 |
c1ccc2c(CC[n+]3cccc(C4OCCO4)c3)c[nH]c2c1
| 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C
| 0 |
OCc1ccc[n+](CCc2c[nH]c3ccccc23)c1
| 0 |
OCc1ccc2[n+](c1)CCc1c-2[nH]c2ccccc12
| 0 |
OCC1=CCC2c3[nH]c4ccccc4c3CCN2C1
| 0 |
C=C1C(=O)OC2C1C(OC(=O)C(=CC)COC(C)=O)CC1(CO1)C1C(OC(=O)C(=CC)CO)C=C(C)C21
| 0 |
COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
| 0 |
Cc1cc(O)nc2c1C(=O)c1c(C)cc(=O)n(C)c1C2=O
| 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2SSc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
| 0 |
O=C1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1
| 0 |
Cl[Cu]Cl
| 0 |
CC(=O)c1cc(I)c(O)c2ncccc12
| 0 |
NNS(=O)(=O)c1ccc(OCC(=O)O)cc1
| 0 |
CCSC(=O)N1c2ccc(OC)cc2C=CC1C#N
| 0 |
CCOC(=O)CCCN(c1sc(C)c(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
| 0 |
CCOC(=O)C1=C(O)c2c(sc(C)c2-c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CC1
| 0 |
CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCCCCCCCCCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
CCCCCCCCN(CCCCCCCC)N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
C[N+](C)(C)CCC[N+](C)(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
| 0 |
O=P(NC12CC3CC(CC(C3)C1)C2)(N1CC1)N1CC1
| 0 |
CC(C)(N)CO[P+]([O-])=NC12CC3CC(CC(C3)C1)C2
| 0 |
CN(N)P(=O)(c1ccccc1)N(C)N
| 0 |
COc1cc(NS(=O)(=O)c2ccc(C(C)=O)cc2)nc(OC)n1
| 0 |
CCN(CC)CCNc1ccc(CO)c2oc3ccccc3c(=O)c12
| 0 |
CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
| 0 |
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
| 0 |
O=C(O)C=CC(=O)NCCCCCCNC(=O)C=CC(=O)O
| 0 |
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
| 0 |
CS(=O)(=O)OCCN1CCC2(CC1)SSC1(CCN(CCOS(C)(=O)=O)CC1)S2
| 0 |
C=CCN1c2ccccc2Sc2cnccc21.O=C(O)C=CC(=O)O
| 0 |
c1ccc(-c2nnc3oc(-c4cccs4)nn23)cc1
| 0 |
CN(C)c1nn2c(-c3ccccc3)nnc2s1
| 0 |
N=c1nc2n(cc1F)C1OC(CO)C(O)C1O2
| 0 |
CN(C)c1nn2c(-c3ccccc3)nnc2o1
| 0 |
Cc1ccc(-c2nn3c(-c4ccccc4)nnc3o2)cc1
| 0 |
CCCc1nn2c(-c3ccccc3)nnc2o1
| 0 |
O=S(=O)(O)CCN(CCO)CCO
| 0 |
NC(=O)CNCCS(=O)(=O)O
| 0 |
CC(CS(=O)(=O)O)NC(CO)(CO)CO
| 0 |
COc1cc(C=Cc2nc3ccccc3nc2C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
| 0 |
COc1ccc(OC)c(C=Cc2cnnc3ccccc23)c1
| 0 |
COc1cc2nc(CC(O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC
| 0 |
COc1cc2nc(C=Cc3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC
| 0 |
COc1cc2c(cc1OC)NC(=O)CC(=O)N2
| 0 |
CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)NN
| 0 |
COc1cc2cnc3c4cc(OC)c(OC)cc4ccc3c2cc1OC
| 0 |
COc1cc2nc(C(O)C(O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC
| 0 |
CC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1
| 0 |
CCC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1
| 1 |
CNC(=O)OCC1=CC(=O)C(OC)=CC1=O
| 0 |
CNC(=O)OCC1=CC(=O)C(C)=CC1=O
| 0 |
CNC(=O)OCC1=CC(=O)C=C(OC)C1=O
| 0 |
CCCCCCN(CCCCCC)N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
O=S1(=O)C2C=CCC1C(O)CC2
| 0 |
Oc1on[n+](-c2ccccc2)c1-c1ccccc1
| 0 |
O=C(c1ccccc1)C1CSS(=O)(=O)C1c1ccccc1
| 1 |
O=C(c1ccccc1)C1C(C(=O)c2ccccc2)N1Cc1ccccc1
| 0 |
O=c1oc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
| 0 |
c1ccc(C2=c3ccccc3=NC(c3ccccc3)=c3ccccc3=N2)cc1
| 0 |
CC1(Br)Cc2ccccc2C1=O
| 0 |
N#CC1CC(c2ccccc2)=NC1c1ccccc1
| 0 |
CC1(C)N=C(c2ccccc2)C2(c3ccccc3)N1C2(C)C
| 0 |
C(=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
CCOC(=O)C1(C(C)C)OC2CCCCCN2C1=O
| 0 |
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
| 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
| 0 |
O=C(O)C1OC(Oc2ccc3oc4ccccc4c(=O)c3c2)C(O)C(O)C1O
| 0 |
O=c1[nH]c(=O)n2n1CC(Br)C(Br)C2
| 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC=CC2C2CCC21
| 0 |
N#CC1(C#N)C2C=CC(C3CCC=C32)C1(C#N)C#N
| 0 |
OCCN(CCO)CN(CO)c1nc(N(CO)CN(CCO)CCO)nc(N(CO)CN(CCO)CCO)n1
| 0 |
COc1ccccc1C=CC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1
| 0 |
CN1CN(c2ccccc2)C2(CCN(CCc3cc4ccccc4o3)CC2)C1=O
| 0 |
O=C1C=C(c2ccccc2)Sc2ccccc2N1
| 0 |
CC(=O)NC(NNC(NC(C)=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CN1C(CC(O)(c2ccccc2)c2ccccc2)CCCC1CC(O)(c1ccccc1)c1ccccc1
| 0 |
CCC(=O)C(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)(c1ccccc1)c1ccccc1
| 0 |
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(F)cc3)CC2)C(=O)N1
| 0 |
CCC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
| 0 |
CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1
| 0 |
CC(C)N1CNC(=O)C12CCN(CC1COc3ccccc3O1)CC2
| 0 |
C=CCN1CCC(C(=O)CC)(c2ccccc2)CC1
| 0 |
O=C(OCCN1CCSCC1)C(O)(c1ccccc1)c1ccccc1
| 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.