smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)cc1
| 0 |
CC(=O)Nc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)cc1
| 0 |
CC(=O)Nc1cccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)c1
| 0 |
COc1ccc(NC(C)=O)cc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1
| 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cc(Cl)ccc1Cl
| 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1Cc1ccccc1
| 0 |
COc1ccccc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)SC1c1ccccc1
| 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCOC(=O)C=Cc1ccc(O)c(O)c1
| 0 |
CC(=O)Oc1ccc(C=CC(=O)OCCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
| 0 |
CC(=O)Oc1ccc(C=CC(=O)OC2CCCCC2OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
| 0 |
CC(=O)Oc1ccc(C=CC(=O)NCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
| 0 |
CC(=O)Oc1ccc(C=CC(=O)OC(C)C(C)OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
| 0 |
O=C(C=Cc1ccc(O)c(O)c1)OC1CCCCC1OC(=O)C=Cc1ccc(O)c(O)c1
| 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCCOC(=O)C=Cc1ccc(O)c(O)c1
| 0 |
CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(C)OC(=O)C=Cc1ccc(O)c(O)c1
| 0 |
CC(=O)Oc1ccc(C=CC(=O)OC(C(=O)O)C(OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
| 1 |
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O
| 0 |
CC(=O)Oc1ccc(CCC(=O)OC(C(=O)O)C(OC(=O)CCc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
| 1 |
O=C(C=Cc1ccc(O)c(O)c1)NCCOC(=O)C=Cc1ccc(O)c(O)c1
| 0 |
COc1ccc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1O
| 0 |
CCOC(=O)c1c(-c2ccc(OC)c(O)c2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1
| 0 |
CCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1
| 0 |
COc1cc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)ccc1O
| 0 |
CCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1
| 0 |
CCOC(=O)c1c(-c2ccc(OC)c(O)c2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1
| 0 |
COc1ccc(-c2c(C(=O)Nc3ccccc3)c(-c3ccccc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1
| 0 |
CN(CCNC(=O)c1cn(C)c2c1ccc1ccccc12)CCNC(=O)c1cn(C)c2c1ccc1ccccc12
| 0 |
CN(CCCNC(=O)c1cn(C)c2c1ccc1ccccc12)CCCNC(=O)c1cn(C)c2c1ccc1ccccc12
| 0 |
COc1ccc2c(ccc3c(C(=O)NCCN(C)CCNC(=O)c4cn(C)c5c4ccc4cc(OC)ccc45)cn(C)c32)c1
| 0 |
COc1ccc2c(ccc3c(C(=O)NCCCN(C)CCCNC(=O)c4cn(C)c5c4ccc4cc(OC)ccc45)cn(C)c32)c1
| 0 |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)n(C)c2c1ccc1sccc12
| 0 |
NC(=O)NC(=O)c1cccs1
| 0 |
COc1cc2c(cc1OCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O
| 0 |
COc1cc2c(cc1OCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O
| 1 |
COc1cc2c(cc1OCCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O
| 0 |
COc1cc2c(cc1OCCCCCN1C(=O)c3cccc4cccc(c34)C1=O)N=CC1CCCN1C2=O
| 0 |
Cc1ccc2c(c1)C(=O)N1CCCC1C=N2
| 0 |
CCc1nn(S(=O)(=O)c2ccc(C)cc2)c2c1CS(=O)(=O)CC2
| 0 |
O=S(=O)(Cc1ccccc1)c1nnc(S(=O)(=O)c2ccc(Cl)cc2)s1
| 0 |
COc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1
| 0 |
C=CCCCCCCC#CCCCCCCCCCCC1C(=O)OC(C)C1O.CCCCCCCCC#CCCCCCCCCCCC1C(=O)OC(C)C1O
| 0 |
Cc1ccccc1Nc1cn(COCc2ccccc2)c(=O)[nH]c1=O
| 0 |
Cc1cccc(Nc2cn(COCc3ccccc3)c(=O)[nH]c2=O)c1
| 0 |
Cc1ccc(Nc2cn(COCc3ccccc3)c(=O)[nH]c2=O)cc1
| 0 |
O=c1[nH]c(=O)n(COCc2ccccc2)cc1Nc1ccc(Br)cc1
| 0 |
O=c1[nH]c(=O)n(CCOc2ccccc2)cc1Nc1ccccc1
| 0 |
O=c1c(Nc2ccccc2)cn(CCOc2ccccc2)c(=O)n1CCOc1ccccc1
| 0 |
Cc1ccccc1Nc1cn(CCOc2ccccc2)c(=O)n(CCOc2ccccc2)c1=O
| 0 |
Cc1cccc(Nc2cn(CCOc3ccccc3)c(=O)[nH]c2=O)c1
| 0 |
Cc1cccc(Nc2cn(CCOc3ccccc3)c(=O)n(CCOc3ccccc3)c2=O)c1
| 0 |
O=c1[nH]c(=O)n(CCOc2ccc(Cl)cc2)cc1Nc1ccccc1
| 0 |
O=c1c(Nc2ccccc2)cn(CCOc2ccc(Cl)cc2)c(=O)n1CCOc1ccc(Cl)cc1
| 0 |
Cc1ccc(OCCn2cc(Nc3ccccc3)c(=O)[nH]c2=O)cc1
| 0 |
Cc1ccc(OCCn2cc(Nc3ccccc3)c(=O)n(CCOc3ccc(C)cc3)c2=O)cc1
| 0 |
CCCCCCC=[N+]([O-])CC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
| 0 |
CC(C)(C)[Si](C)(C)OC1C(=O)C(CO)OC1n1ccc(=O)[nH]c1=O
| 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CCO
| 0 |
CCc1c(Cc2ccccc2)n(COCC[Se]c2ccccc2)c(=O)[nH]c1=O
| 1 |
Cc1cn(C2CC(N(O)C(=O)Nc3ccccc3)C(CO)O2)c(=O)[nH]c1=O
| 0 |
Cc1cn(C2CC(N3C(=O)c4ccccc4C3=O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
| 0 |
C=CCC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C
| 0 |
CCOP(=O)(OCC)C(C1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)N(C)O
| 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(CC=[N+]([O-])CC2OC(n3ccc(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
| 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CCN(O)CC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
| 0 |
O=c1ccn(C2OC(CN(O)CCC3C(CO)OC(n4ccc(=O)[nH]c4=O)C3O)C(O)C2O)c(=O)[nH]1
| 0 |
Cc1cn(C2OC3CN(O)C(C)C3(O)C2O)c(=O)[nH]c1=O
| 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CNC(=O)N(O)C3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
| 0 |
CCc1c(Cc2ccccc2)n(COCCCO)c(=O)[nH]c1=O
| 1 |
CCc1c(Cc2ccccc2)n(COCCSc2ccccc2)c(=O)[nH]c1=O
| 1 |
Cc1cn(C2CC(NC(=O)N(C)O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
| 0 |
CC(=O)SCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1=NO
| 0 |
Cc1cn(C2CC(O)C(CNC(=O)N(O)C3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O
| 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=[N+](C)[O-])O2)c(=O)[nH]c1=O
| 0 |
Cc1cn(C2CC3C(COC(CCN=[N+]=[N-])N3O)O2)c(=O)[nH]c1=O
| 1 |
Cc1cn(C2CC3C(COC(C(Cl)Cl)N3O)O2)c(=O)[nH]c1=O
| 0 |
Cc1cn(C2CC(NC(=O)N(C)O)C(CO)O2)c(=O)[nH]c1=O
| 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12CCN(O)CO2
| 0 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCSc2ccccc2)c(=O)[nH]c1=O
| 1 |
Cc1cn(C2CC3C(COC(CCc4ccccc4)N3O)O2)c(=O)[nH]c1=O
| 1 |
Cc1cn(C2CC(O)C(CN(O)CCC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O
| 0 |
COc1ccc(COC2C(C[N+]([O-])=NNc3ccc([N+](=O)[O-])cc3)OC3OC(C)(C)OC32)cc1
| 0 |
CCCCC(C)C=C1CN2CCCC2C(C)(O)C1O
| 0 |
COC(=O)C1C(=O)N(C)C(=O)N2CCCC12
| 0 |
CN1C(=O)CC2CCCN2C1=O
| 0 |
Br.CC(O)C1(c2ccccc2)CC2(CCN(C)CC2)OC1C
| 0 |
C=CC1(C)OC2(CCN(C(=O)OCC)CC2)OC1C
| 0 |
CCOC(=O)N1CCC2(CC1)CC(Sc1ccccc1)(C(C)=O)C(C)O2
| 0 |
CCOC(=O)N1CCC2(CC1)CC(C(C)=O)(c1ccccc1)C(C)O2
| 0 |
CCOC(=O)N1CCC2(CC1)CC(C)(C(C)=O)C(C)O2
| 0 |
CC(C)[Si](OC1=C(C(=O)N(C)c2ccccc2Cl)CCCC1)(C(C)C)C(C)C
| 0 |
CC(C)[Si](CC1=CCCCC12C(=O)N(COCC[Si](C)(C)C)c1ccccc12)(C(C)C)C(C)C
| 0 |
CC(C)[Si](OC1=C(C(=O)N(C)c2cccc(Cl)c2)CCCC1)(C(C)C)C(C)C
| 0 |
CC(C)[Si](OC1=C(C(=O)Nc2ccccc2Cl)CCCCC1)(C(C)C)C(C)C
| 0 |
CC(C)[Si](OC1=CCCCCC12C(=O)N(C)c1ccccc12)(C(C)C)C(C)C
| 0 |
CC1(C)OC(CP(c2ccc3ccccc3c2)c2ccc3ccccc3c2)C(CP(c2ccc3ccccc3c2)c2ccc3ccccc3c2)O1
| 0 |
CC1(C)OC(CP(c2cccc3ccccc23)c2cccc3ccccc23)C(CP(c2cccc3ccccc23)c2cccc3ccccc23)O1
| 0 |
COC(=O)C1OC(C)(c2ccccc2)OC1C(=O)OC
| 0 |
CC1(C)OC(CP(c2ccccc2)c2ccccc2)C(CP(c2ccccc2)c2ccccc2)O1
| 0 |
OCC(CCc1ccccc1I)C1=CCC2(CC1)OCCO2
| 0 |
COC(=O)C(Cc1ccccc1I)C1=CCC2(CC1)OCCO2
| 0 |
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