smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1ncc2c(n1)-c1ccccc1OC2O
| 0 |
Cc1c(C)c2c(c3c1OC(C)(C)CC3)CCC(C)(C)O2
| 0 |
CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CCCCCc7c6[nH]c6ccccc76)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32
| 0 |
CC1(C)CCCC2(C)C1CCC1(C)OC3=CC(=O)C(O)=CC3=CC12
| 0 |
c1cc2c(c(CC3CO3)c1CC1CO1)OCCOCCOCCOCCO2
| 0 |
COC1CC(CC2CCC(C)C(C(C)C(=O)O)O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C
| 1 |
c1ccc2c(c1)cnc1c3ccccc3nn21
| 0 |
Cl[Pt-2]12NCCS[S+]1CCN2
| 0 |
Cl[Pd-2]12NCCS[S+]1CCN2
| 0 |
CCN(CC)CCCC(C)Nc1cc(C=Cc2ccc(Cl)cc2)nc2cc(N(C)C)ccc12
| 0 |
COP1(=O)OC(C)=C(C)c2cccn21
| 0 |
CCCCCCCCCCNC1CC(OC2CC(O)(C(O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
| 0 |
C1=C(c2ccccc2)SC(N2CCCCC2)S1
| 0 |
c1ccc([As](c2ccccc2)c2ccccc2[Bi](c2ccccc2)c2ccccc2)cc1
| 0 |
CCn1c2ccc(C(=O)CCCN(C)C)cc2c2cc(C(=O)CCCN(C)C)ccc21.O=C(O)C=CC(=O)O
| 0 |
CCn1c2ccc(C(=O)CCCN3CCCCC3)cc2c2cc(C(=O)CCCN3CCCCC3)ccc21
| 0 |
CCCN(CCC)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCCN(CCC)CCC)cc3c2c1
| 0 |
CCCCN(CCCC)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCCN(CCCC)CCCC)cc3c2c1
| 0 |
c1cc2sc3ccc(OCCCN4CCCCC4)cc3c2cc1OCCCN1CCCCC1
| 0 |
Cc1cccc(-n2nc3c(=O)n(C)c(=O)n(C)c3nc2=O)c1
| 0 |
COc1cc(OC)c(OC)cc1C=NNC(=O)NN=Cc1cc(OC)c(OC)cc1OC
| 0 |
O=[N+]([O-])c1nccn1CC(O)CF
| 0 |
CCN(CC)CCOC(=O)Cc1cccc2c(=O)cc(-c3ccccc3)oc12
| 0 |
N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
| 0 |
CC1OC(CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)CC(CC(=O)O)OC4C)C3=O
| 0 |
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1
| 0 |
CN(C)CCC1(C)OCCC2=C1Cc1ccccc12
| 0 |
O=C(O)c1cc(=O)c2cc3c(cc2o1)OCc1ccccc1-3
| 0 |
CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccc(O)cc21
| 0 |
COc1ccc2c(c1)C(C)(C)Oc1cc3oc(C(=O)O)cc(=O)c3cc1-2
| 0 |
CCOC(=O)c1c(C)cc(C)nc1S[Sn](Br)(Br)Sc1nc(C)cc(C)c1C(=O)OCC
| 0 |
Cc1ccc2c(c1)N=Cc1ccccc1O2
| 0 |
Clc1ccc2c(c1)Oc1ccccc1C=N2
| 0 |
Oc1cc(OCCCc2ccc(F)cc2)cc2ccc3ccccc3c12
| 0 |
O=C1OCCCCOC(=O)c2ccccc2SSc2ccccc21
| 0 |
O=C1OCCCCCCOC(=O)c2ccccc2SSc2ccccc21
| 0 |
O=C1OCCOCCOCCOC(=O)c2ccccc2SSc2ccccc21
| 0 |
N=C(N)N1CCNc2ccccc2C1.O=[N+]([O-])O
| 0 |
Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3(Sc4ccccc4N3C)C2=O)cc1
| 0 |
O=C1OC(C(=O)O)c2ccc3c(c21)OCO3
| 0 |
CCOC(=O)c1c(OCCCc2ccc(F)cc2)cc2ccc3ccccc3c2c1OCCCc1ccc(F)cc1
| 0 |
CN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C
| 0 |
CCOC(=O)C(C#N)=C1c2ccccc2C(=O)C1(Cl)C(N)=O
| 0 |
Cc1ccc(-n2nc3c(c(C#N)c2=O)-c2ccccc2C3=O)cc1
| 0 |
CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1-2
| 0 |
COc1ccc(C2=CC(=C3C(=O)C=C(C)OC3=O)SS2)cc1
| 0 |
O=C1Oc2ccccc2C(=O)C1=C1C=C(c2ccccc2)SS1
| 0 |
COc1ccc(C2=CC(=C3C(=O)Oc4ccccc4C3=O)SS2)cc1
| 0 |
O=C1Oc2ccccc2C(=O)C1=C1SSC(c2ccccc2)=C1c1ccccc1
| 0 |
CN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21
| 0 |
Cc1cc2c(c(=O)o1)C1=S(SC(c3ccccc3)=C1)S2
| 1 |
CCCOCC(=O)OC
| 0 |
CCCCCOCC(=O)OC
| 0 |
CCCCCCOCC(=O)O
| 0 |
O=C(NN=Cc1cccc(O)c1O)NN=Cc1cccc(O)c1O
| 0 |
Cc1nnc(Cc2ccccc2)c2[nH]nc(C)c12
| 0 |
COc1ccc(Cc2nnc(C)c3c(C)n[nH]c23)cc1
| 0 |
COc1ccc(Cc2nnc(C)c3c(C)n[nH]c23)cc1OC
| 0 |
O=C1OC(Cc2ccccc2)=C(Cl)C(Cl)(Cc2ccccc2)C1Cl
| 0 |
CN1C(=O)Cn2c(n[nH]c(=O)c2=O)-c2cc(Cl)ccc21
| 0 |
CN1C(=O)Cn2c(nn(Cc3ccccc3)c(=O)c2=O)-c2cc(Cl)ccc21
| 1 |
CN(C)CCn1nc2n(c(=O)c1=O)CC(=O)N(C)c1ccc(Cl)cc1-2
| 0 |
CN(C)P(=O)(N(C)C)N(C)C.C[Sn](C)(Cl)Cl
| 0 |
CCCN(CCC)c1nc2ccc(NC(=O)OCC)cc2s1
| 0 |
Cc1cc(Cl)n2nc(-c3ccc(Cl)cc3)nc2n1
| 0 |
COC1=CC2C3Cc4c(-c5cc(OC)c(O)c6c5CC5C7C=C(OC)C(=O)CC67CCN5C)cc(OC)c(O)c4C2(CCN3C)CC1=O
| 0 |
CC(C)=CCc1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(O)cc1O
| 0 |
Cc1nc2nc3n(c(=O)c2nc1C)CCS3
| 0 |
CC(=O)Oc1cc(C)cc2ccc(-c3ccc4cc(C)cc(OC(C)=O)c4c3OC(C)=O)c(OC(C)=O)c12
| 0 |
COc1cc(OCc2ccccc2)c(O)cc1-c1coc2cc(OCc3ccccc3)ccc2c1=O
| 0 |
C=CC(C)(C)C1Oc2cc(O)ccc2C(=O)C1c1ccc(OC)c(OC)c1O
| 0 |
COc1cc(-c2coc3cc(O)ccc3c2=O)c(O)c(OC)c1OC
| 0 |
COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3OCc3ccccc3)coc2c1
| 0 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1OC
| 0 |
O=c1oc(-c2ccccc2Br)ns1
| 0 |
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC.COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC
| 0 |
COc1cccc2c1N(COC(C)=O)C(=O)C1C=CC(C)(C)OC21
| 0 |
C=C1C(=O)OC2C=C(C)C3OC3C=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C(C)(O)C(C)OC(C)=O)C12
| 0 |
C=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(OC(C)=O)C(C(=O)OC)=CCCC1(C)OC21
| 0 |
CCCCCCCCCCCCN(O)C(=O)c1ccccc1
| 0 |
O=c1c2cc3ccccc3n2c(=O)c2cc3ccccc3n12
| 0 |
Cn1c(=O)c2c(ncn2CC(=O)NN=C2SCC(=O)N2Cc2ccccc2)n(C)c1=O
| 0 |
O=C1C=C(Br)C(=O)C(Br)=C1
| 0 |
O=c1n(-c2ccccc2)c(=O)n2c(=O)n(-c3ccccc3)c(=O)n12
| 0 |
O=c1oc(-c2ccccc2)nnc1-c1ccccc1
| 0 |
COC(=O)C(=C(C)C=O)N1C(=O)C(NC(=O)c2ccccc2)C1SSc1nc2ccccc2s1
| 0 |
O=C(C=C(SSC(=CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
COC(=N)CCSSCCC(=N)OC
| 0 |
N=C1N=C2OC3C(O)C(CO)OC3N2CN1
| 0 |
O=C1c2cc(Cl)ccc2OC2CCON12
| 0 |
O=C1c2cc(Br)ccc2OC2CCON12
| 0 |
O=c1c2ccc(Cl)cc2nc2n1OCC2
| 0 |
CC1CCOn2c1nc1ccccc1c2=O
| 0 |
CN1[PH](F)(F)[Fe]23(C#[O+])(C#[O+])C(=O)[Fe]2(C#[O+])(C#[O+])([PH]1(F)F)[PH](F)(F)N(C)[PH]3(F)F
| 0 |
C=C1OC(OC)CC(N)C1O
| 0 |
CC1=CC2OC3C(O)C(O)C(C)(C2(COC(=O)CCl)CC1)C31CO1
| 0 |
C=C(C)C1CCC2(CO)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
| 0 |
CN1CCC23c4c5cc(-c6cc7c8c(c6O)OC6C(O)C=CC9C(C7)N(C)CCC896)c(O)c4OC2C(O)C=CC3C1C5.CS(=O)(=O)O
| 0 |
CCCCNCCCNCCCNC(=O)c1csc(-c2csc(CCNC(=O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c3C)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC(N)=O)C3O)c3c[nH]cn3)C(C)O)n2)n1.O=S(=O)(O)O
| 0 |
O=C1C2CCC(N1CCc1ccccc1)n1c(=O)n(-c3ccccc3)c(=O)n12
| 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.