smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COC(=O)C(CCc1ccccc1I)C1=CCC2(CC1)OCCO2
| 0 |
CCC1=CC(OCc2ccccc2)C(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1
| 0 |
CCC1(O)CC(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OCc2ccccc2)C1O
| 0 |
CCC1(O)CC2CC(=O)OC2C1O
| 0 |
Cc1ccc(Cc2cc(N3CCN(c4cccc(Cl)c4)CC3)nnc2C)cc1
| 0 |
CCCCCCc1nn2c(-c3ccc(C)cc3)nnc2s1
| 0 |
CCCCCCCCCc1nn2c(Cc3ccccc3)nnc2s1
| 0 |
CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccc(C(Nc2ccc(C(=O)O)cc2)P(=O)(OCC)OCC)cc1
| 0 |
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1=N
| 0 |
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C2=N)c1C
| 0 |
C=CCc1cccc(C(=O)C=C(O)C=Cc2ccccc2Cl)c1O
| 0 |
COC(=O)C1=C(C(=O)OC)c2cc(OC)ccc2C(C(=S)N(C)C)S1
| 0 |
CCCN(CCCc1ccccc1)CCc1ccc2[nH]c(=S)[nH]c2c1
| 0 |
CCCN(CCc1ccc(-c2ccccc2)cc1)CCc1ccc2nn[nH]c2c1
| 0 |
CCOC(=O)C1(C(C)=O)CC(C)=C(C)CS1=O
| 0 |
COc1ccc(N2C(=O)C3CC4=CC(=O)CC4C32)cc1
| 0 |
CC(C)(C)c1ccc(-c2nnc(-c3cc(C#N)cc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1
| 0 |
COC(=O)C1=C(C(=O)OC)C(N(C)C)C(C(=O)OC)=C(C(=O)OC)S1
| 0 |
CN(CCN)C(CSSCC(c1ccccc1O)N(C)CCN)c1ccccc1O
| 0 |
CCOC(=O)c1cc(=O)oc2c1N(C)c1ncccc1N2
| 0 |
CCOC(=O)C1CC(C(=O)c2ccccc2)N2N=C(c3ccc(Br)cc3)C=CC12
| 0 |
O=c1oc2ccccc2c(-c2ccc(O)cc2)c1Oc1ccccc1
| 0 |
O=c1oc2ccccc2c(-c2ccc(O)cc2)c1Oc1ccc(Cl)cc1
| 0 |
COc1ccc2c(-c3ccc(O)cc3)c(Oc3ccccc3)c(=O)oc2c1
| 0 |
COc1ccc2c(-c3ccc(O)cc3)c(Oc3ccc(Cl)cc3)c(=O)oc2c1
| 0 |
CN(C)CCOc1ccc(-c2c(Oc3ccccc3)c(=O)oc3ccccc23)cc1
| 0 |
CN(C)CCOc1ccc(-c2c(Oc3ccc(Cl)cc3)c(=O)oc3ccccc23)cc1
| 0 |
COc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(Oc3ccccc3)c(=O)oc2c1
| 0 |
COc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(Oc3ccc(Cl)cc3)c(=O)oc2c1
| 0 |
CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)CC1n1ccc(=O)[nH]c1=O
| 0 |
Cc1cn(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)OC2OC(C)C)c(=O)[nH]c1=O
| 0 |
CCOC1OC(COC(=O)C(C)(C)C)C(O)CC1n1cc(C)c(=O)[nH]c1=O
| 0 |
CCOC1OC(CO)C(O)CC1n1ccc(=O)[nH]c1=O
| 0 |
CC(C)OC1OC(CO)C(O)CC1n1cc(F)c(=O)[nH]c1=O
| 0 |
CCOC(=O)C1CC2COC(c3ccccc3)N2C1=O
| 0 |
O=C(c1ccccc1)C1CC2COC(c3ccccc3)N2C1=O
| 0 |
O=C1CCC2COC(c3ccccc3)N12
| 0 |
O=C1C(Cc2ccccc2)CC2COC(c3ccccc3)N12
| 0 |
Nn1c(SCC(=O)O)nc2ccccc2c1=O
| 0 |
NC(=O)CSc1nc2ccccc2c(=O)n1N
| 0 |
CCOC(=O)CSc1nc2ccccc2c(=O)n1N
| 0 |
Nn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O
| 1 |
NNC(=O)CSc1nc2ccccc2c(=O)n1N
| 0 |
Nn1c(=S)[nH]c2ccccc2c1=O
| 0 |
CCCCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(O)C(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)cc1F
| 1 |
CCCCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(OC(C)=O)C(COP(=O)(O)OCC3CCC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)O3)O2)cc1F
| 1 |
CCCCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(O)C(COP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)O2)cc1F
| 1 |
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1CCC(n2ccc(NC(=O)CCCCCCCCCCCCCCC)nc2=O)O1)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
| 1 |
CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC)C(O)C2O)c(=O)n1
| 1 |
CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(CO)C(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C2O)c(=O)n1
| 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)O)c5)CCC4(C)C3CCC12C
| 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH]
| 1 |
Cc1cc(Cc2cc(C)c(O)c(Br)c2)cc(Br)c1O
| 0 |
COC(=O)c1cc(C(=CCCCCO)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
| 0 |
COc1c(Cl)cc(C(=CCCCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O
| 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)O)c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH]
| 1 |
Nc1ncnc2c1ccn2CC#CCO
| 0 |
Nc1ncnc2c1ccn2CC=CCO
| 0 |
Nc1ncnc2c1ccn2CC=C(CO)CO
| 0 |
Nc1ncnc2c1ccn2COC(CO)CO
| 0 |
CCOC(=O)C=C1SC12C(C)(C)CCCC2(C)C
| 0 |
CC1CCOc2ccc(cc2)C=Nc2ccc(cc2)CCc2ccc(cc2)N=Cc2ccc(cc2)OCC1
| 0 |
O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])C=NCCCCCCCCN=C2
| 0 |
CC1CCCOc2ccc(cc2)C=Nc2ccc(cc2)CCc2ccc(cc2)N=Cc2ccc(cc2)OCCC1
| 0 |
CN(C)CCn1c(=O)nc2c3cc(O)ccc3[nH]c3c([N+](=O)[O-])ccc1c32.Cl
| 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=S)n4CCN(C)C)c2c1.Cl
| 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=S)n4CCCN(C)C)c2c1.Cl
| 0 |
CN(C)CCCn1c(=S)n(CCCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl
| 0 |
Nc1nc(N)nc(-c2cnc3ccccc3c2)n1
| 0 |
Nc1nc(N)nc(-c2cnccn2)n1
| 0 |
Cc1ccc(C)c(COCCOCn2ccc(=N)[nH]c2=O)c1
| 0 |
Cc1ccc(C)c(COCCOCn2cc(Br)c(=N)[nH]c2=O)c1
| 0 |
Cc1ccc(C)c(COCCOCn2cc(N3CCOCC3)c(=O)[nH]c2=O)c1
| 0 |
Cc1ccc(C)c(COCCOCn2c(=O)[nH]c(=O)c3cc(Br)ccc32)c1
| 0 |
O=c1[nH]c(=O)n(COCCOCc2ccccc2)cc1Nc1ccccc1
| 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C2C1
| 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4c5ccccc5CC4C3C2=O)cc1
| 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4C(C)CCCC4C3C2=O)cc1
| 0 |
CCC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(OC)cc4)C(=O)C3C2C1
| 0 |
NNC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
COC(=O)CNC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
COC(=O)C(NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C
| 0 |
S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
O=C(O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
COC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
COC(=O)C(NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C
| 0 |
O=C(O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
COC(=O)CNC(=O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
| 0 |
CC(=O)OC=COC1CCCC1(c1ccccc1)c1ccccc1
| 0 |
CC(=O)OC=COC1CCCC1
| 0 |
COc1ccc(C2C=[N+]([O-])OC(OC3CCCC3)C2OC(C)=O)cc1OC
| 0 |
CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC1C1CCCCC1
| 0 |
CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC1c1ccccc1
| 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(C)=O
| 0 |
CC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC1C1CCCCC1
| 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OC2CCCC2(c2ccccc2)c2ccccc2)ON2OC(C(=O)OC)CC21
| 0 |
CC(C)(C)C(=O)OC=COC1CCCC1(c1ccccc1)c1ccccc1
| 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(=O)C(C)(C)C
| 0 |
COC(=O)C1CC2C(c3ccccc3Br)C(OC(C)=O)C(OCc3ccccc3)ON2O1
| 0 |
COCc1cc2c(cc1C(=C[N+](=O)[O-])CS(=O)(=O)c1ccccc1)OCO2
| 0 |
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