smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1ccc2nccc(C=Cc3ccc(N(C)C)cc3)c2c1
| 0 |
CN(C)c1ccc(C=Cc2ccnc3c(O)cccc23)cc1
| 0 |
COc1cc2c(c3oc4c(c(=O)c13)CCCC4)CCC(C)(C)O2
| 0 |
COc1ccc(-c2c(O)c3c(OC)cc(OC)cc3oc2=O)cc1
| 0 |
COc1ccc(-c2c(O)c3ccc(OC)cc3oc2=O)cc1
| 0 |
O=c1oc2ccccc2c(O)c1-c1cccc2ccccc12
| 0 |
COc1ccc2c(O)c(-c3ccc(OC)c(OC)c3)c(=O)oc2c1
| 0 |
COc1ccc2c(O)c(Cc3ccc(OC)c(OC)c3)c(=O)oc2c1
| 0 |
COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1C=CC(C)C
| 0 |
O=C(c1ccccc1)c1ccsc1C(=O)O
| 0 |
O=C(O)c1ccsc1C(=O)c1ccccc1
| 0 |
O=C1OC(c2ccccc2)(c2ccccc2)c2ccsc21
| 0 |
O=C1CCc2c(Cl)sc(Cl)c21
| 0 |
Brc1cscc1Cc1cscc1Br
| 0 |
O=C1OC(c2ccccc2)(c2ccccc2)c2sccc21
| 0 |
CC(=O)c1ccc(Cc2ccc(C(C)=O)s2)s1
| 0 |
O=C(c1ccccc1)c1ccsc1C(=O)c1ccccc1
| 0 |
Cc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccsc2C)cc1
| 0 |
O=C1SC(c2ccccc2)(c2ccccc2)c2cscc21
| 0 |
CCOC(=O)C(c1ccsc1)C(C(=O)OCC)c1cccs1
| 0 |
OCc1ncccc1O
| 0 |
C[N+]1(CC(=O)O)C2CCC1CC(O)C2
| 0 |
C[N+]12CCCCC1CC2
| 1 |
CCOC(=O)C[N+]1(C)C2CCC1CC(O)C2
| 0 |
C[N+]1(CCO)C2CCC1CC(O)C2
| 0 |
CC(=O)OC1CCN(C)CC1CCl
| 0 |
CC(=O)OCC1C(OC(C)=O)CC2CCC1N2C#N
| 0 |
CCOC(=O)C[N+]1(C)CCC(O)CC1
| 0 |
N[Pt-2]1(N)OC(=O)C2(CCC2)C(=O)O1
| 0 |
NC(CSCCSCC(N)C(=O)O)C(=O)O
| 0 |
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
| 0 |
O=C1CCC(N2C(=O)C3CC=CCC3C2=O)C(=O)N1
| 0 |
O=C1CCC(N2C(=O)C3CCCCC3C2=O)C(=O)N1
| 0 |
O=C1CCC(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)C(=O)N1
| 0 |
O=C1CCC(N2C(=O)C3C4C=CC(CC4)C3C2=O)C(=O)N1
| 0 |
O=C1CCC(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C(=O)N1
| 0 |
CC12C(=O)N(C3CCC(=O)NC3=O)C(=O)C1C1CCC2C1
| 0 |
O=C1CCC(N2C(=O)C3C4CCC(CC4)C3C2=O)C(=O)N1
| 0 |
CC1OC2COC(C)OC2C(C2CN2)O1
| 0 |
Cc1ccnc(NC(=O)Nc2cc(Cl)ccc2Cl)c1
| 0 |
O=C1CCC(N2C(=O)C3C4CCC(O4)C3C2=O)C(=O)N1
| 0 |
CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
| 0 |
CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C
| 1 |
Cc1ccc(S(=O)(=O)OCC2OC(OC3(CO)OC(COS(=O)(=O)c4ccc(C)cc4)C(O)C3O)C(O)C(O)C2O)cc1
| 0 |
CC(C)(C)c1ccc(SS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
| 0 |
CCOC(=O)CC(C)=NNC(=O)c1ccncc1
| 0 |
CNCC(=O)c1ccc(O)c(O)c1
| 0 |
O=S(=O)(O)C(I)S(=O)(=O)O
| 0 |
CC(=O)CCS(=O)(=O)O
| 0 |
CC(C(C(=O)O)S(=O)(=O)O)C(C(=O)O)S(=O)(=O)O
| 0 |
CCOC(=O)NC(S(=O)(=O)O)S(=O)(=O)O
| 0 |
NC(=O)NC(S(=O)(=O)O)S(=O)(=O)O
| 0 |
COC(=O)NC(S(=O)(=O)O)S(=O)(=O)O
| 0 |
O=[N+]([O-])NCC(NN[N+](=O)[O-])N[N+](=O)[O-]
| 0 |
N#CC1C(=O)Nc2cccnc21
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C5SCCS5)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(C5SCCS5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(C)=O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
| 0 |
COC1=NC2=CC(=O)c3c(c(OC(C)=O)c(C)c4c3C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(OC(C)=O)C(C)C=CC=C1C)O4)C2=O
| 0 |
COC(OC)c1c2c(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 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(C)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 |
CC12C=NNC1(C)C(=O)C1(C)CN=NC1(C)C2=O
| 0 |
CNCS(=O)(=O)O
| 0 |
O=C1C2C3CCC(C3)C2C(=O)C2C3CCC(C3)C12
| 0 |
C1=CC2(C=C1)OC21CCC2(C=CC3(C2)OC3C2CCCCC2)CC1
| 0 |
OC1C2C3CCC(C3)C2C(O)C2C3CCC(C3)C12
| 0 |
O=C1C2C3C=CC(CC3)C2C(=O)C2C3C=CC(C3)C12
| 0 |
O=C1C2=C(C(=O)C3=C1C1CCC3C1)C1CCC2C1
| 0 |
CC=CC[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
Cc1ccc2c(c1)C[P+](c1ccccc1)(c1ccccc1)CC2C.F[P-](F)(F)(F)(F)F
| 0 |
CC1CC[P+](c2ccccc2)(c2ccccc2)Cc2ccccc21.F[P-](F)(F)(F)(F)F
| 0 |
Cc1ccc2c(c1)C[P+](c1ccccc1)(c1ccccc1)CCC2C.F[P-](F)(F)(F)(F)F
| 0 |
CC1CC[P+](c2ccccc2)(c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F
| 0 |
CC1CC[P+](c2ccccc2)(c2ccccc2)c2c1ccc1ccccc21.F[P-](F)(F)(F)(F)F
| 0 |
CC(C)=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
C=CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC1(C)CC[P+](c2ccccc2)(c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F
| 0 |
COc1ccc(CC(=O)NC(C)Cc2ccc(OC)c(OC)c2)cc1OC
| 0 |
COc1cc2ccc3c4cc(OC)c(OC)cc4c[n+](C)c3c2cc1O
| 0 |
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CC(O)C2O
| 0 |
Clc1cccc(Cl)c1C1CSc2ccccc2N=C1c1ccccc1
| 0 |
O=[N+]([O-])c1cccc(C2CC(c3ccccc3)=Nc3ccccc3S2)c1
| 0 |
COc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2S1
| 0 |
COc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1
| 0 |
COc1ccc(C2=Nc3ccccc3SC(c3ccc(OC)cc3)C2)cc1
| 0 |
COc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1OC
| 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)c(Oc2cc(CC3c4cc(OC)c(OC)cc4CC[N+]3(C)C)ccc2OC)cc1OC
| 0 |
O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1
| 0 |
CC(C)(C)C1C2N1C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
| 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CC=C(c3ccccc3)c3ccccc3)CCC12
| 0 |
CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
| 0 |
O=C1c2ccccc2CCCC12OC2c1cccnc1
| 0 |
C=CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
Sc1ncnc2c1ccc1[nH]cnc12
| 0 |
N#Cc1cnc2nc1NCCCCCCC2
| 0 |
CC(=O)OC(C)C1C2=C(C(=O)CC1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)C(C(C)OC(C)=O)C(C)(O)CC3=O)c1O)C2=O
| 0 |
CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
| 0 |
Cc1cccc(NC(=S)NC(=O)c2ccccc2)n1
| 0 |
Cc1ccccc1N1C(=O)N[N+](C)(C)C1=O
| 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2Cl
| 0 |
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