smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC(=O)CCC(C)C1CCC2C3=CC(=O)C4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C21C
| 0 |
COc1cc(Br)c(CCC#N)cc1OC
| 0 |
COc1cc2c(cc1OC)C(CNC(=O)C=Cc1cc(OC)c(OC)c(OC)c1)C2
| 0 |
CCN(CC)C1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(Cc2ccccc2)Cc2ccccc2)C(O)C(C)O1
| 0 |
CC1CC(c2ccc3ccccc3c2)NCCNC(c2ccc3ccccc3c2)CC(C)NCCN1
| 0 |
CCN(CC)C(=O)C1(C)NS(=O)(=O)c2ccccc2C1=O
| 0 |
CCN(Cc1ccccc1)c1ccc(C=Cc2ccnc3ccccc23)cc1
| 0 |
CN(C)c1ccc(-c2c3ccccc3nc3ccccc23)cc1
| 0 |
CCOC(=O)Nc1ccc(C=Cc2ccnc3ccccc23)cc1
| 0 |
C(=Cc1ccnc2ccccc12)c1ccc(N=CNc2ccc(C=Cc3ccnc4ccccc34)cc2)cc1
| 0 |
Cc1cc(N(C)C)c(C=O)c(C)c1C=O
| 0 |
CCN(Cc1ccccc1)c1ccc(C=Cc2nccc3ccccc23)cc1
| 0 |
COc1cc(C(Cc2ccnc3ccccc23)Cc2ccnc3ccccc23)ccc1N(C)C
| 0 |
COc1cc(NCCN2CCN(CCNc3cc(OC)cc4cccnc34)CC2)c2ncccc2c1
| 0 |
Sc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
| 0 |
COC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=CCC(C)C(O)C4(C(=O)OC)O5)c(O)c3C(=O)C1=CCC(C)C2O
| 0 |
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=O)cc1
| 0 |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
| 0 |
COc1ccc(CC2=CC(=O)C(=O)C=C2C)cc1
| 0 |
COc1ccc(C=C2C=C3OCOC3=CC2=O)cc1
| 0 |
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(OC)C(C)O3)C(O)C(C)O2)C(O)C(C)O1
| 0 |
COC1CC(C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O
| 0 |
CC1COP(N(C(C)C)C(C)C)O1
| 0 |
CCN(CC)P1OCC(C)O1
| 0 |
CCN(CC)P1(=S)OCC(C)O1
| 0 |
COc1ccc(OP2OCC(C)O2)cc1
| 0 |
CN1CCN(C)P1c1ccccc1
| 0 |
Clc1c(Cl)c2c(Cl)c(Cl)c1C[PH](c1ccccc1)(c1ccccc1)CC[PH](c1ccccc1)(c1ccccc1)Cc1c(Cl)c(Cl)c(c(Cl)c1Cl)C[PH](c1ccccc1)(c1ccccc1)CC[PH](c1ccccc1)(c1ccccc1)C2
| 0 |
COc1ccc(CC2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(CC2c3cc4c(c(OC)c3CCN2C)OCO4)cc1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(CNCc5ccccc5)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 |
CCCC[Sn](CCCC)(CCCC)CS(=O)(=O)O
| 0 |
N#CC1=C(C#N)SCCCS1
| 0 |
CCc1cccc(CC)c1N1C(=O)C2=C(SCCCS2)C1=O
| 0 |
N#Cc1c(N)sc(=S)c2c1CCCC2
| 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(O)C(C)CC(=O)OCC2(CC1O)C4(C)C31CO1
| 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(O)C5(C)OC5C(=O)OCC2(CC1O)C4(C)C31CO1
| 0 |
CC(O)C1C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C4OC4(C)C(O)CO1)C2(C)C31CO1
| 0 |
N=C(N)NP(=O)(Oc1ccccc1)Oc1ccccc1
| 0 |
CCCCCCCCCCCCCCCCN1C(=O)C(=Cc2ccc(O)cc2)SC1=Nc1ccccc1
| 0 |
COc1ccccc1N1C(=O)CSC1=Nc1ccccc1
| 0 |
Nc1ccc2oc3cccnc3c2c1
| 0 |
CC(=O)c1c(O)cc2c(c1O)C1CC(C)(CCC1=C(C)C)O2
| 0 |
CC1=Nc2ccc(Cl)cc2N=C(C)C1
| 0 |
CC1=Nc2ccc(C)cc2N=C(C)C1
| 0 |
CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
| 0 |
CCCNC(=S)NN1C2CSC1CS2
| 0 |
OC1COCC2N3C(=NN12)Sc1ccccc13
| 0 |
CC(=O)OC1CSS(=O)CC1OC(C)=O
| 0 |
CCCN1NOC(=N)N1
| 0 |
Sc1ccccc1N=Cc1cccs1
| 0 |
Cc1ccc(C2=Nc3ccccc3SC(c3cccc([N+](=O)[O-])c3)C2)cc1
| 0 |
O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1
| 0 |
Sc1ccccc1N=Cc1ccc(C=Nc2ccccc2S)cc1
| 0 |
O=c1cc(O)n2nncc2[nH]1
| 0 |
O=[N+]([O-])c1cnc(C=[N+]([O-])CCO)n1CCO
| 0 |
COc1ccc(C(O)C[N+]([O-])=Cc2ncc([N+](=O)[O-])n2C)cc1
| 0 |
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC(=O)O.Cc1cc(NCCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1
| 0 |
C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C
| 0 |
COc1cc2c(cc1O)-c1oncc1CCC2
| 0 |
COc1cc2c(cc1O)-c1n[nH]cc1CCC2
| 0 |
COC1=CC(=O)C=C(CO)C1=O
| 0 |
COC1=CC(=O)C(CO)=CC1=O
| 0 |
CCOC(=O)C1(c2ccccc2)C(=O)Oc2ccccc21
| 0 |
CC(C)(C)COC(=O)NC1CCC2CCCCC2C1
| 0 |
c1ccc(SCCC(Sc2ccccc2)Sc2ccccc2)cc1
| 0 |
C1OCN2CSCC12
| 0 |
c1ccc(C2SCC3COCN32)cc1
| 0 |
O=[N+]([O-])c1ccc(C2OCC3CSCN32)cc1
| 0 |
O=C(O)c1ccc2c(c1)C(=O)O[Pt-2]1(NC3CCCCC3N1)OC2=O
| 0 |
COC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(O)(O2)C(C)CC3(C)C)C1C)c1cccc(O)c1
| 1 |
Cc1cc(NCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1
| 0 |
CCCOC(=O)C(F)C(Br)C(=O)OCCC
| 0 |
CCOC(=O)C1=Nc2ccccc2N=C(C2C(=O)C=C(C)OC2=O)C1
| 0 |
CC(C)c1ccc(C(=O)C=C(O)C(O)=CC(=O)c2ccc(C(C)C)cc2)cc1
| 0 |
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
| 1 |
COc1cc2c(cc1O)C1CC(CC3CCCCN31)OC(=O)C=Cc1ccc(O)c-2c1
| 0 |
O=C1CC2(Cl)CN3c4ccccc4C(=O)CC3(Cl)CN2c2ccccc21
| 0 |
COc1cc(OC)c(C=Cc2ccncn2)c(OC)c1
| 0 |
CC1CC[PH](c2ccccc2)(c2ccccc2)c2c1ccc1ccccc21
| 0 |
CC1C[PH](c2ccccc2)(c2ccccc2)Cc2ccccc21
| 0 |
Cc1cc(NCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1
| 0 |
Nc1nc(N)nc(NCCSSCCNc2nc(N)nc(N)n2)n1
| 0 |
c1ccc2oc(NCCSSCCNc3nc4ccccc4o3)nc2c1
| 0 |
c1ccc2sc(NCCSSCCNc3nc4ccccc4s3)nc2c1
| 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccccc1)c1ccccc1
| 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
| 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
| 0 |
COc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(OC)cc2)cc1
| 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 0 |
CC(=O)Nc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
| 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
| 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1cccs1)c1cccs1
| 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12
| 0 |
CP1(=S)CC(Cl)=C2CCCCC21
| 0 |
CP1(=S)CCC2=C1c1ccc(O)cc1CC2
| 0 |
COc1ccc2c3c(cnc2c1)P(C)(=O)CC3
| 0 |
COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CCP1(C)=O
| 0 |
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