smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCCCC1C=Cn2c(=O)oc3c(OC(C)C)c(C)c(O)c1c32
| 0 |
O=c1c(NCc2ccccc2)c(C2(c3ccccc3F)SCCCS2)c1=O
| 0 |
COc1ccccc1C1(c2c(OC(C)C)c(=O)c2=O)SCCCS1
| 0 |
CC(C)Oc1c(C2(c3ccccc3O)SCCCS2)c(=O)c1=O
| 0 |
CC(C)Oc1c(C2(c3ccccc3)SCCCS2)c(=O)c1=O
| 0 |
COc1cc(OC)c(C2(c3c(OC(C)C)c(=O)c3=O)SCCCS2)cc1OC
| 0 |
COc1ccccc1C1(c2c(OC)c(=O)c2=O)SCCCS1
| 0 |
COc1ccc(C(=O)Nc2cc(Cc3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.O[Na].[NaH]
| 0 |
C1=CSSC=CSS1
| 0 |
C1=CSSC=CSSC=CSSC=CSS1
| 1 |
CN1C(=O)CN(NC(=O)C2=C(O)c3ccc(Br)cc3S(=O)(O)=N2)C1=S
| 0 |
COC(=O)C1=C(O)c2ccc(Cl)cc2S(=O)(=O)N1C
| 0 |
C=CC1CN(C(=O)OCC)N(C(=O)OCC)C1CCc1ccccc1
| 0 |
NS(=O)(=O)c1nn2c(Br)c(-c3ccccc3)nc2s1
| 0 |
CCOC(=O)Cc1nc2sc(S(N)(=O)=O)nn2c1Br
| 0 |
O=c1c2c3c(sc2nc(CN2CCNCC2)n1-c1ccccc1)CCCC3
| 0 |
CCN(CC)Cc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
| 0 |
COc1c2cc([N+](=O)[O-])cc1CN(C(=O)C(F)(F)F)CCOCCN(C(=O)C(F)(F)F)C2
| 0 |
COc1c2cc([N+](=O)[O-])cc1CNC(=O)CN1CCOCCOCCN(CCOCCOCC1)CC(=O)NC2
| 0 |
CC(C)(C)c1cc(C(C)(C)C)c(P=C(Cl)Cl)c(C(C)(C)C)c1
| 0 |
O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1
| 0 |
O=C(O)c1cccc(OCCOc2cccc(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-]
| 0 |
CC(C)(C)[Si](C)(C)OCc1cccc(OCCOc2cccc(CO[Si](C)(C)C(C)(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
| 0 |
O=CNc1ccccc1OCCOc1ccccc1NC=O
| 0 |
N#Cc1ccccc1OCCOc1ccccc1C#N
| 0 |
CC(C)(C)c1ccc(OCCOc2ccc(C(C)(C)C)cc2N)c(N)c1
| 0 |
CC(C)(C)c1ccc(OCCOc2ccc(C(C)(C)C)cc2NC=O)c(NC=O)c1
| 0 |
O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-]
| 0 |
CCC12CN(C(=O)OC)C3C(Br)C1CCC(=O)C32
| 0 |
CSC1=C(C(=O)N(COCC[Si](C)(C)C)c2ccccc2Br)CCC(C(C)(C)C)C1
| 0 |
COc1ccc(C(C)=C2CCCN(Cc3ccccc3)C2)cc1
| 0 |
NC(=S)NN=C1CCCC2CCCCC12
| 0 |
O=C1CCC2(CC1CCSc1ccccc1)OCCO2
| 0 |
C=C(C)C1(O[Si](C)(C)C)CCCCC1CC(Sc1ccccc1)Sc1ccccc1
| 0 |
O=C1CCC2(CC1CC(Sc1ccccc1)Sc1ccccc1)OCCO2
| 0 |
O=C1CCCCCC1CC(Sc1ccccc1)Sc1ccccc1
| 0 |
COC(CC1CCCCC1(O)C(=CCO[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1)OC
| 0 |
C=C(C)C1(O)CCCCC1CC(Sc1ccccc1)Sc1ccccc1
| 0 |
C=CC1(O)CCCCC1CC(Sc1ccccc1)Sc1ccccc1
| 0 |
O=C1CCC2(CC1CCS(=O)c1ccccc1)OCCO2
| 0 |
COCC=CC1(O)CCCCC1CC(OC)OC
| 0 |
CC(C)(C)[Si](C)(C)OCC#CC1(O)CCCCC1CC(Sc1ccccc1)Sc1ccccc1
| 0 |
O=S(c1ccccc1)C1CC2CC3(CCC21O)OCCO3
| 0 |
COCC#CC1(O)CCCCC1CC(OC)OC
| 0 |
CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCC1
| 0 |
C=CC1(O)CCCC=C1COCc1ccccc1
| 0 |
CC(C)(C)[Si](C)(C)OC1(CCc2ccccc2OS(=O)(=O)C(F)(F)F)CCCC=C1COCc1ccccc1
| 0 |
CN(C)N=C1C=C2CCC(O[Si](C)(C)C(C)(C)C)C2(C)CC1
| 0 |
CC#CCCN(CC#N)Cc1ccccc1
| 0 |
Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CCC(Br)CC32)cc1
| 0 |
CC(Br)C1CCC2c3[nH]c4ccccc4c3CCN2C1
| 0 |
CCP(=O)(OC)C1=CCN(C(=O)OCC[Si](C)(C)C)CC1
| 0 |
Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CC(C(C)Br)CCC32)cc1
| 0 |
COP(C)(=O)C1=CCN(C(=O)OCC[Si](C)(C)C)CC1
| 0 |
C=CCC1NCCC2=C1C(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
| 0 |
CC(Sc1ccccc1)=C1CCCN(Cc2ccccc2)C1.O=C(O)C(=O)O
| 0 |
CC(NC1CCCC1(O)C#Cc1ccc2c(c1)OCO2)c1ccccc1
| 0 |
OC1(C#Cc2ccc3c(c2)OCO3)CCCC1NCc1ccccc1
| 0 |
CC(c1ccccc1)N(CC#N)C1CCCC1(O)C=Cc1ccc2c(c1)OCO2
| 0 |
Cl.O=C1CCCC2NCC(c3ccc4c(c3)OCO4)C12
| 0 |
Cl.OC1CCCC2NCC(c3ccc4c(c3)OCO4)C12
| 0 |
C(#CC12CCCC1NCO2)c1ccc2c(c1)OCO2
| 0 |
N#CCN(Cc1ccccc1)C1CCCC1(O)C=Cc1ccc2c(c1)OCO2
| 0 |
CC(c1ccccc1)N1COC2(C#Cc3ccc4c(c3)OCO4)CCCC12
| 0 |
CC(c1ccccc1)C(CC#N)C1CCCC1(O)C#Cc1ccc2c(c1)OCO2
| 0 |
CC(c1ccccc1)N1CC(c2ccc3c(c2)OCO3)C2C(=O)CCCC21
| 0 |
N#CCN(Cc1ccccc1)C1CCCC1(O)C#Cc1ccc2c(c1)OCO2
| 0 |
CC(C)(C)OC(=O)NCCCCCCC(=O)Cc1ccccc1
| 0 |
CC(C)(C)OCC=C1C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)CC12
| 0 |
CC(C)(C)OC=C1C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)CC12
| 0 |
C=C(C)C1(O)CCCC1NC(=O)OC(C)(C)C
| 0 |
COc1cc2c(cc1OC)C1c3ccccc3CN1CC2.Cl
| 0 |
Cc1cc[n+]([Pt-2]([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])[n+]2ccc(C)cc2)cc1
| 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CC(O)CCCC(O)C=CCCCCCC(=O)CCCCCCCCCCCCCC(O)C(O)C#CC(=O)O
| 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CCCCCC(O)C=CCCCCCC(=O)CCCCCCCCCCCCCC(O)C(O)C#CC(=O)O
| 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CC(O)CCCC(O)C=CCCCC(=O)CCCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O
| 1 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CCCCCC(O)C=CCCCC(=O)CCCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O
| 0 |
C#CC(O)C=CC(O)CCCC(O)CC#CC(O)C#CCCCCC(O)C=CCCCC(O)C=CCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O
| 0 |
CCn1c2ccccc2c2cc(N=Nc3ccc(C#N)cc3)ccc21
| 0 |
CCOC(=O)c1cnn2c1ncc1c(=O)n(NC(N)=O)ccc12
| 0 |
Cc1cc2ncc3c(=O)n(NS(=O)(=O)c4ccc(N)cc4)ccc3n2n1
| 0 |
CCCn1c(=O)c(N2CCN(c3ccccc3)CC2)nc2sc3ccccc3c21
| 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)c(Cl)c2Cl)nc2sccn12
| 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2sc(Cl)cn12
| 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1cccc(OC)c1
| 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccc(Br)cc1
| 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1cccs1
| 0 |
COC(=O)C=CC(C#N)(C#N)N=Cc1sccc1C
| 1 |
COC(=O)C=CC(C#N)(C#N)N=Cc1ccc(Br)s1
| 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1
| 0 |
O=C1CC(c2ccccc2)C2(C(=O)NC(=S)NC2=O)C(c2ccccc2)C1
| 0 |
Cc1ccc(C2CC(=O)CC(c3ccc(C)cc3)C23C(=O)NC(=O)NC3=O)cc1
| 0 |
O=C1CC(c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)C(c2ccc(Cl)cc2)C1
| 0 |
CN(C)c1ccc(C2CC(=O)CC(c3ccc(N(C)C)cc3)C23C(=O)NC(=O)NC3=O)cc1
| 0 |
Cc1ccccc1C1CC(=O)CC(c2ccccc2C)C12C(=O)NC(=O)NC2=O
| 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)NC(=S)NC3=O)cc1
| 0 |
COc1ccccc1C1CC(=O)CC(c2ccccc2OC)C12C(=O)NC(=S)NC2=O
| 0 |
CC1(C)CC(=O)C2=C(C1)OC1(CC2c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1
| 0 |
O=C(NN=Cc1ccccc1)c1ccccc1Nc1ccccc1C(=O)NN=Cc1ccccc1
| 1 |
CN(C)c1ccc(C=NNC(=O)c2ccccc2Nc2ccccc2C(=O)NN=Cc2ccc(N(C)C)cc2)cc1
| 0 |
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