smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CN1C2CCC1CC1(C2)SCCS1
| 0 |
Cc1nc2c(O)ncnc2o1
| 0 |
COC(=O)C(C)(C)C(OP(C)(=O)OC)=C(C)C
| 0 |
CCOC(=O)C(C)(C)C(OP(=S)(OCC)OCC)=C(C)C
| 0 |
CCCOC(=O)C(C)(C)C(OP(=O)(OCCC)OCCC)=C(C)C
| 0 |
COC(=O)C(C)(C)C(OP(=S)(OC)OC)=C(C)C
| 0 |
CC(C)=C(OP(C)(I)(N(C)C)N(C)C)C(C)(C)C(=O)N(C)C
| 0 |
CC(C)=C(OP1(=S)OCCN1C)C(C)(C)C(=O)N(C)C
| 0 |
Clc1cccc(Sc2ccccc2)c1
| 0 |
O=C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O
| 0 |
O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O
| 0 |
O=C(c1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O
| 0 |
O=C(c1ccccc1)c1c(O)c2ccccc2oc1=O
| 0 |
O=C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
| 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccccc1
| 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccccc1OC
| 0 |
CCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)P(=O)(OCC)OCC
| 0 |
CC(C)P(=O)(N(C)C)N(C)C
| 0 |
CCOP(=O)(OCC)C(=Cc1ccccc1)P(=O)(OCC)OCC
| 0 |
C1CCN2CC34CC(CC5CCCN(C6CCCC3N6)C54)C2C1
| 0 |
CCCCCCC(C)S(=O)(=O)O
| 0 |
COc1cc2oc(-c3ccc(O)cc3)c(OC3OC(C)C(O)C(O)C3O)c(=O)c2c(O)c1OC
| 0 |
CC(=O)C1(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CCOC1=O
| 0 |
CC(=O)C1(N=Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O
| 0 |
CC(=O)C1(N=Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)CCOC1=O
| 0 |
CC(=O)C1(N=Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)CCOC1=O
| 0 |
Cc1nnc(NS(=O)(=O)c2ccc(N=NC3SC(=S)NC3=O)cc2)s1
| 0 |
O=C1NC(=S)SC1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
| 0 |
Cc1ccc(S(=O)(=O)SCC(=O)c2ccc(Br)cc2)cc1
| 0 |
Cc1ccc(S(=O)(=O)SC(SCC(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
| 0 |
O=S(=O)(SCCCCSS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
| 0 |
CC1C=C2c3ccccc3CC2C2C(=O)OC(=O)C12
| 0 |
O=C(O)C1C(C(=O)O)C2C=CC1C21CCCC1
| 0 |
Cc1ccc(S(=O)(=O)OCC2CC=CCC2COS(=O)(=O)c2ccc(C)cc2)cc1
| 0 |
N#CC1(OC2CCCCO2)Cc2ccccc2C1
| 0 |
CC1(CO)CCCCC1=NNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
| 1 |
O=C(O)CC1CC=CCC1CC(=O)O
| 0 |
N#CC1(O)Cc2ccccc2C1
| 0 |
CC(=O)Oc1ccc2c(c1)Cc1cc(N=[N+]([O-])c3ccc4c(c3)Cc3cc(OC(C)=O)ccc3-4)ccc1-2
| 0 |
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
| 0 |
CC1(C(=O)O)CC(C(=O)O)=Nn2c3ccccc3c3cccc1c32
| 0 |
CCOC(=O)c1cn2c3c(cccc3c1=O)CC2
| 0 |
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
| 0 |
COC12C(COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
| 0 |
CCC1=C(CC2NCCc3ccccc32)CC2c3cc(OC)c(OC)cc3CCN2C1
| 0 |
COc1cc2c(cc1OC)C(CC1=C(c3ccccc3)CN3CCc4cc(OC)c(OC)cc4C3C1)NCC2
| 0 |
COc1cc2c(cc1OC)C1CC3(CC4c5cc(OC)c(OC)cc5CCN4CC3CO)C(CO)CN1CC2
| 0 |
COc1ccc(-c2cc(=O)c3c(O)cc(C)cc3o2)cc1OC
| 0 |
C=C1C(=O)OC2C=C(C)CC(O)C=C(C)CC(OC(=O)C(=CC)COC(C)=O)C12
| 0 |
CC1=CC2=CC(C)CC23OC(=C(C)C3=O)CC(C)(C)C=CC1=O
| 0 |
Cc1cc(O)c2c(c1)OC1(C)CCC3C(C)(C)CCCC34COC2C14
| 0 |
CC(C)(O)CCC(=O)C(C)(O)C1CCC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C
| 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C
| 0 |
N#CC1CC12c1ccccc1C(=O)c1ccccc12
| 0 |
N#CC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=c1c(I)c[nH]cc1I
| 0 |
COC1OC(CO)C2NP(=O)(N(CCCl)CCCl)OC12
| 0 |
O=C1C2C3C=CC(C3)C2S(=O)(=O)C2C3C=CC(C3)C12
| 0 |
O=S(=O)(c1ccccc1)N1CC2CC(Br)C(Br)CC21
| 0 |
CC1=CC(C)C(=O)N(CCN2CCOCC2)C(C)=C1
| 0 |
CC1=CC(C)C(=O)N(CC(C)N2CCCC2)C(C)=C1
| 0 |
CC1=CC(C)C(=O)N(C)C(C)=C1
| 0 |
CCN1C(=O)C(C)C=C(C)C=C1C
| 0 |
O=S1(=O)C(c2ccccc2)C(N2CCCCC2)C1C1CC2c3ccccc3C1c1ccccc12
| 0 |
O=C(c1ccccc1)N1CCCCC(Cl)C1=O
| 0 |
CCN(CC)C1C=CCC2C1S(=O)(=O)C2(C)C
| 0 |
C[N+](C)(C)C1C=CCC2=C1S(=O)(=O)C2
| 0 |
O=c1c(-c2ccccc2)c(S)sc(S)c1-c1ccccc1
| 0 |
CN1C2CCCC1CC(=O)NC2
| 0 |
O=C1C(c2ccccc2)CS(=O)(=O)CC1c1ccccc1
| 0 |
CN(C)c1ncnc2c1ncn2C1OC(CO)C2NP(=O)(N(CCCl)CCCl)OC21
| 0 |
C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
| 0 |
O=C1NC(C2CCC(Cl)CN2)C(=O)NC1C1CCC(Cl)CN1
| 0 |
O=C1OC(c2cccc3ccccc23)c2ccccc21
| 1 |
O=C1OC(c2cccc3c(F)cccc23)c2ccccc21
| 0 |
CC1(c2ccc(F)cc2)OC(=O)c2c1ccc1ccccc21
| 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O
| 0 |
COc1nc(N)c(C#N)c(C#N)c1C#N
| 0 |
C1COC(N2CC3CCC(CC3)C2)=N1
| 0 |
CNC.COc1cc(C(C#N)S(=O)(=O)O)ccc1O
| 0 |
O=C(Nc1cccc2ccccc12)N1CCCC(Br)C1
| 0 |
ClC1=C(Cl)C(Cl)(Cl)SS1
| 0 |
O=c1ssc(Cl)c1Cl
| 0 |
c1ccc2c(c1)CCN(C1=NCCO1)C2
| 0 |
N#CC(C#N)=Cc1ccc(SCc2ccc(Cl)cc2)cc1
| 0 |
COC1CN(C)C(=Nc2cccc3ccccc23)S1
| 0 |
Clc1nc(Cl)nc(NCCBr)n1
| 0 |
C=CS(=O)(=O)CCN1CC1
| 0 |
CCOC(=O)CN1C(=O)C(=O)c2ccccc21
| 0 |
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O
| 0 |
COC(=O)C(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
COC(=O)C(C(C[N+](=O)[O-])c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
COC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC1(Br)C(=O)C(O)=C(Br)C1=O
| 0 |
O=C1C(=O)C(Br)(c2ccccc2)C(=O)C1c1ccccc1
| 0 |
O=c1cc(O)c2ccc(O)cc2o1
| 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
| 0 |
COc1ccc(C(C#N)=Cc2ccc(OC)c(OC)c2)cc1
| 0 |
COc1cc(C(=O)c2cocc2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
| 0 |
COc1cc(SSc2ccc(N)c(OC)c2)ccc1N
| 0 |
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