smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(O)CN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21
| 0 |
C1CN2CCC1C1(C2)SSC2(CN3CCC2CC3)S1.Cl
| 0 |
CCCCNCCC(SSSC(CCNCCCC)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
| 0 |
CCCCNC(C)(C)C(SSSC(c1ccco1)C(C)(C)NCCCC)c1ccco1
| 0 |
CN(C)Cc1c[nH]c2c1SC(=Cc1ccccc1)C2=O
| 0 |
COc1ccc2c(c1O)C13CCN(C)C(C2)C1CCC1(C3)OCCO1
| 0 |
COc1ccc2c3c1OC1C4(CCC5C(C2)N(CC2CC2)CCC351)OCCO4
| 0 |
Cc1cscc(C)c1=S
| 0 |
Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
| 0 |
CC(=O)N1C(=O)C2(Nc3cccnc3N2)c2ccccc21
| 0 |
COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O
| 0 |
O=c1ssc2ccccc12
| 0 |
COc1cc(C=Cc2ccc3ccccc3n2)cc(OC)c1OC
| 0 |
COc1ccc(OC)c(C=Cc2ccc3ccccc3n2)c1
| 0 |
COc1ccc(C=Cc2ccc3ccccc3n2)c(OC)c1
| 0 |
C(=Cc1ccc2ccccc2n1)c1ccc2c(c1)OCO2
| 0 |
c1ccc(P2CCc3[nH]c4ccccc4c3C2)cc1
| 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
| 0 |
CCCCCCCCCCCCCCC(F)C(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
| 0 |
CS(=O)(=O)c1cnnc2ccccc12
| 0 |
COc1cnnc2ccccc12
| 0 |
Cc1ccc(NC(=N)NC#N)cc1
| 0 |
Cc1ccc(SSc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
| 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1)c1c(O)c2ccccc2oc1=O
| 0 |
COC(=O)c1ccc(SSc2ccc(C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
| 0 |
CCOC(=O)C(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=C(N=C1OC2C(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)OC2N1C(=O)c1ccccc1)c1ccccc1
| 0 |
CCOC(=O)c1c(N)sc2c1CCCCC2
| 0 |
CCOC(=O)CC(C(=O)OCC)S(=O)(=O)O
| 0 |
Cc1ccccc1SSc1ccccc1C
| 0 |
CC(C)(C)c1ccc(SSc2ccc(C(C)(C)C)cc2)cc1
| 0 |
[O-][n+]1onc2ncccc21
| 0 |
Cc1c([N+](=O)[O-])c(C)c(S(=O)(=O)c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
| 0 |
CCOC(=O)C(=O)CC1=CC=CC2=NC(=O)CCN12
| 0 |
O=C1N=C2C=CC=CN2CC1O
| 0 |
CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
| 0 |
CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)c([N+](=O)[O-])c1
| 0 |
CC1=C(O)C(=O)C(c2c(C)cc(C)c(Br)c2C)=C(O)C1=O
| 0 |
COC(=O)C12N=NN(c3ccccc3)C1(C(=O)OC)C1CCC2C1
| 0 |
O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccccc1
| 0 |
Cc1nc(N)nc2c1CCC(=O)N2
| 0 |
O=C1C(=Cc2ccc(Cl)c(Cl)c2)CCCC1=Cc1ccc(Cl)c(Cl)c1
| 0 |
ON=C1CCCCC1=Cc1ccc(Cl)cc1
| 0 |
CC(=O)OC1=NC(C)c2c1cc(OC(C)=O)nc2O
| 0 |
Cc1c(C#N)c2n(c1C)CCN2
| 0 |
CCCCCC(C(O)C#N)C(O)(C(F)(F)F)C(F)(F)F
| 0 |
CNC(=S)Nc1ccc(OC)c2ccccc12
| 0 |
CNC(=Nc1ccc(OC)c2ccccc12)SC
| 0 |
CC1(C)CC(C)(Br)C(Br)C(=O)C1C(O)(C(F)(F)F)C(F)(F)F
| 0 |
O=C(CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
| 0 |
CCCC(=O)Nc1cc2c3c(c1)CCCN3CCC2
| 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1
| 0 |
ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1
| 0 |
CCOC(=O)C(C#N)=Cc1cc2c3c(c1)CCCN3CCC2
| 0 |
Cc1nnc(NC2=NCCO2)s1
| 0 |
NCCc1cc2c3c(c1)CCCN3CCC2
| 0 |
O=S1(=O)N2CN3CN(C2)CN1C3
| 0 |
CC(=O)N1c2ccccc2Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
| 0 |
CN(C)c1ccc2nc(CC(O)(C(F)(F)F)C(F)(F)F)ccc2c1
| 0 |
NC(=S)NN=Cc1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1
| 0 |
CN(C)CCCNC(CC#N)CCC#N
| 0 |
Cc1ccc(S(=O)(=O)N(C)C)cc1NC1=NCCO1
| 0 |
CN(C)c1cc2c3c(c1)CCCN3CCC2
| 0 |
Nc1ccc2c(c1)C(=O)OC2(C(F)(F)F)C(F)(F)F
| 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1
| 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
| 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2ccccc2)cc1
| 0 |
COC(=O)NC1=Nc2ccccc2-c2ccccc2N1
| 0 |
Cc1nc2[nH][nH]c(=N)c2nc1C
| 0 |
N=c1nc2n(cc1F)C1OC(CO)C(O)C1O2.O=CO
| 0 |
C1CCC2(CC1)SSC1(CCCCC1)S2
| 0 |
Cc1ncc2c[n+]([O-])ccn12
| 0 |
CCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21
| 0 |
O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1CCO
| 0 |
O=[N+]([O-])CC1CCCCC1O
| 0 |
N#CCCC1C(=O)CCCC1=O
| 0 |
O=C1CCC2=C(CCCC2=O)N1
| 0 |
CC1CC(C)(C)N=C(C(C)CC2CCCCC2)O1
| 0 |
CCC(Cc1ccccc1)C1=NC(C)(C)CC(C)O1
| 0 |
CCOC(=O)C(CCC1=NC(C)(C)CC(C)O1)C(=O)OCC
| 0 |
CCC1C(=O)OCc2ccccc21
| 0 |
CC1CC(C)(C)N2CCC(C(=O)N3Cc4cc5ccccc5nc4C3)C2O1
| 0 |
CC1CC(C)(C)N=C(CCCO)O1
| 0 |
CC1(C)COC(Cc2ccccc2)=N1
| 0 |
CC1(C)COC(c2ccc(CC(O)c3ccccc3)cc2)=N1
| 0 |
CC1(C)COC(C2Cc3ccccc3C(O)(c3ccccc3)C2)=N1
| 0 |
CC(C)COC(=N)c1ccccc1C1(O)CCCCC1
| 0 |
OC1=C2CCCCCC2=[N+]2CCCCC2C1
| 0 |
COc1cc2c(cc1OC)C1CC(=O)C3=C(CCCC3)N1CC2
| 0 |
CC(=O)OC1C=CS(=O)(=O)C1
| 0 |
NC1CS(=O)(=O)CC1O
| 0 |
CCC1OC2CS(=O)(=O)CC2O1
| 0 |
S=c1cc(-c2ccccc2)ss1
| 0 |
Cc1cc(O)c2c(c1O)C(=O)C13C(=C(O)C4C(O)C1C1C(O)C3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)C341)C2=O
| 0 |
CCOC(=O)CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
c1ccc(C2=C(c3ccccc3)CSSC2)cc1
| 0 |
O=S1CC(c2ccccc2)=C(c2ccccc2)CS1
| 0 |
CN(C)C(=S)SN(C)C(=O)Nc1ccccc1
| 0 |
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2
| 0 |
COC(=O)C(CS)NC(=O)CNC(=O)c1ccccc1
| 0 |
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