smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCC1c2cc3n(c(=O)c2COC1O)Cc1c-3nc2ccccc2c1Cl
| 0 |
CCOC(=O)c1c(C(CC)C(=O)OC(C)C)cc2n(c1=O)Cc1c-2nc2ccccc2c1Cl
| 0 |
CCC1C(=O)OCc2c1cc1n(c2=O)C(CC)c2c-1nc1ccccc1c2Cl
| 0 |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
| 0 |
COc1c2c(cc3c1C1Oc4c(ccc(O)c4CC=C(C)C)C1CO3)OC(C)(C)C=C2
| 0 |
C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O
| 0 |
O=C1C(=Cc2ccccc2[N+](=O)[O-])CCCc2ccccc21
| 0 |
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
| 0 |
c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1
| 0 |
C=C([Si](C)(C)C)[Si](C)(C)C
| 0 |
Nc1nc(N)c(N=O)c(Nc2ccc(O)cc2)n1
| 0 |
Cc1ccc(Nc2nc(N)nc(N)c2N=O)cc1C
| 0 |
Nc1nc(N)c(N=O)c(Nc2cccc(Br)c2)n1
| 0 |
O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1
| 0 |
Cc1c(O)c2cccc(-c3ccccc3)c2oc1=O
| 0 |
O=c1oc2ccccc2c(O)c1Oc1ccccc1
| 0 |
COc1cccc(Oc2c(O)c3ccc(OC)cc3oc2=O)c1
| 0 |
COc1ccc(-c2c(O)c3cccc(-c4ccccc4)c3oc2=O)cc1
| 0 |
O=c1oc2cccc(O)c2c(O)c1Cc1ccccc1
| 0 |
COc1ccc2c(O)c(Oc3ccccc3)c(=O)oc2c1
| 0 |
COc1ccc2c(O)c(Cl)c(=O)oc2c1
| 0 |
CC1(C)CCc2cc3c(O)c(-c4ccccc4)c(=O)oc3cc2O1
| 0 |
COc1cc2c(cc1OC)-c1[nH]c(=N)sc1CC2
| 0 |
COc1ccc2c(c1)CCC1C(=O)NN=C21
| 0 |
COc1cc2ccc3c(c2cc1OC)CCc1cn[nH]c1-3
| 0 |
Oc1cc2ccc3c(c2cc1O)CCc1cn[nH]c1-3
| 0 |
COc1cc2ccc3c(c2cc1OC)CCc1cnoc1-3
| 0 |
C=CCNc1nc2c(s1)CCc1cc(OC)c(OC)cc1-2
| 0 |
Oc1cc2c(cc1O)-c1[nH]ncc1CC2
| 0 |
COc1cc2c(cc1OC)C1=NN(c3ccccc3)C(=O)C1CC2
| 0 |
COc1ccc(C2=NNC(=O)CC2)cc1OC
| 0 |
N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
| 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(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
| 0 |
C[n+]1ccccc1-c1nc(-c2cccc[n+]2C)nc(-c2cccc[n+]2C)n1.[O-][Cl+3]([O-])([O-])O
| 0 |
C[n+]1ccc(-c2nc(-c3cc[n+](C)cc3)nc(-c3cc[n+](C)cc3)n2)cc1
| 0 |
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
| 0 |
COC(=O)C1=COC2OC3C(C(C)O)C(=O)OC34C=CC1C24
| 0 |
CCOC(=O)C(F)C(Br)C(=O)OCC
| 0 |
O=C1O[Cu-3]2(Oc3ccccc31)Oc1cccc3ccc[n+]2c13
| 0 |
O=C1c2ccccc2C(=O)N1CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CN(C)c1ccc2nc(C(=O)O)c(=O)n(C)c2c1
| 0 |
CCOC(=O)C(O)=Cc1nc2ccccc2nc1C
| 0 |
CCOC(=O)C(Cc1nc2ccccc2n(C)c1=O)=NO
| 0 |
CCOC(=O)C(=O)CC1=NC2CCCCC2N(C)C1=O
| 0 |
Cn1c(=O)c(CC(C(=O)O)C(=O)O)nc2ccccc21
| 0 |
N=c1sc(=S)[nH]c2[nH]ncc12.c1ccncc1
| 0 |
CNc1ncc2nc(C)c(=O)n(C)c2n1
| 0 |
CCOC(=O)c1nc2c(C)nc(N(C)C)nc2n(C)c1=O
| 0 |
CCOC(=O)c1cnc2c(ccc3ncccc32)c1NCCCN(CC)CC
| 0 |
COc1ccc2c(ccc3nc(CCC(=O)O)n(C)c(=O)c32)c1
| 0 |
O=C1CCC2=NCc3c(ccc4ccccc34)N12
| 0 |
Nc1[nH][nH]c(=O)c1N=O
| 0 |
Cc1nn(C)c(N)c1N=O
| 0 |
Nc1ncnc2c1C=C(B(O)O)B(O)N2
| 0 |
CCCCCCCCCCCCCCCCCCCCC(C(=O)OCC)S(=O)(=O)O
| 0 |
COc1cc2c(c(OC)c1OC)CCC1C(=O)NN=C21
| 0 |
COc1cc2c(c(OC)c1OC)CCC1(C)C(=O)NN=C21
| 0 |
COc1cc2c(c(OC)c1OC)-c1oncc1CC2
| 1 |
COc1cc2c(c(OC)c1OC)C1=NNC(=O)C1(C)CC2
| 0 |
CCCCC(=O)N1C(=O)C(=CN(C)C)c2cc(C=O)ccc21
| 0 |
CC[N+]1(CC)CCC(=O)[Pd-2]12[O+]=C(C)CC(C)=[O+]2
| 0 |
COC1=NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C1C)O4)C2=O
| 0 |
Cc1cn(C2CC(O)C(CN=[N+]=[N-])O2)c(=O)[nH]c1=O
| 0 |
CC1=C(O)C(=O)C(C)=C(O)C1=O
| 0 |
CC(C)(O)C1CCC2(C)CC(=O)NCCN12
| 0 |
Cc1ccc(C)c2c1C(=O)N(c1ccccc1)C2=O
| 0 |
COc1cc2c(cc1OC)C1CC(=O)C(CCCCCCC3CN4CCc5cc(OC)c(OC)cc5C4CC3=O)CN1CC2
| 0 |
O=C1CC(c2ccccc2)C(c2ccccc2)C1=O
| 0 |
COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1
| 0 |
N#CC12C3C4C5C3C1C(C42)n1c(=O)n(-c2ccccc2)c(=O)n15
| 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C1C5C2C43
| 0 |
Cn1c(=O)n2n(c1=O)C1C=CC2C2C=C(c3ccccc3)C21
| 0 |
Cn1c(=O)n2n(c1=O)C1C3C4C5C3C13COCC53C42
| 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C3C2C5(F)C41
| 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C3C2C2(F)C4C12
| 0 |
N#CC12C3C4C5C3C1n1c(=O)n(-c3ccccc3)c(=O)n1C5C42
| 0 |
O=C1CC2C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21
| 0 |
Cn1c(=O)n2n(c1=O)C1C3C4C3C3C5(COCC135)C42
| 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2C23C=CC12CCCC3
| 0 |
CCN(CC)CC(C)=C(c1ccccc1)c1ccccc1S(N)(=O)=O
| 0 |
NS(=O)(=O)c1ccc(SSc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
| 1 |
COC1C=CC=C(C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-3c(c2=O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O
| 0 |
COc1c(OC(C)=O)cc2c(OC(C)=O)c1CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2
| 0 |
COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
| 0 |
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=C(C=NN3CCCCC3)C1=O)C2=O
| 0 |
CCc1cc(C(N)=S)ccn1
| 0 |
CC1C(c2ccccc2)=Nn2c(=O)n(-c3ccccc3)c(=O)n21
| 0 |
O=C1Nc2ccccc2SC1=Cc1ccccc1
| 0 |
COC(=O)c1nn2c(=O)[nH]c3ccccc3c2c1C(=O)OC
| 0 |
COC(=O)C1=C(OC(C)=O)c2ccccc2CS1
| 0 |
Cc1ccc(S(=O)(=O)ON=C(CCC(=NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c2ccccc2)cc1
| 0 |
N#CC1C(C#N)C2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)CC12
| 0 |
O=S(=O)(O)CCNC(=S)C(=S)NCCS(=O)(=O)O
| 0 |
CC12CC3(C)CC(C)(C1)CC(C(NC(C)(C)C)C(=O)O)(C2)C3
| 0 |
CC(=O)Nc1nc(NC(C)=O)c(N=O)c(NC(C)=O)n1
| 0 |
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.O=S(=O)(O)O
| 0 |
Cc1cccc(-n2cc(C#N)c3c(C)cc(C)nc32)c1
| 0 |
CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O
| 0 |
CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O
| 0 |
COc1cc(OC)c(OC)cc1C=Cc1nccc2ccccc12
| 0 |
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