smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(NC(=O)C(OC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OC(C(=O)O)C(C)C | 0 |
O=C(O)C1Cc2ccccc2OC1=O | 0 |
O=C(CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2OC1=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NNC(=O)C1Cc2ccccc2OC1=O | 0 |
O=C(O)CC(NC(=O)C(F)(F)F)C(=O)NC1Cc2ccccc2OC1=O | 0 |
O=C(CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2C1=O)OCc1ccccc1 | 0 |
CC(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1 | 0 |
CC(=O)NC1Cc2ccccc2C1=O | 0 |
Cl.NC1Cc2ccccc2OC1=O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)NC(=O)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)OC(=O)C(N)CC(=O)O | 0 |
CCOC(=O)C(NC(=O)NC(C(=O)OCC)C(=O)OCC)C(=O)OCC | 0 |
CC(=O)OC(C(=O)NNC(=O)OC(C)(C)C)c1ccccc1 | 0 |
O=C(O)CC(NC(=O)C(F)(F)F)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | 0 |
COC(C(=O)NN)c1ccccc1.Cl | 0 |
CC(Oc1ccccc1)C(=O)NNC(=O)OC(C)(C)C | 0 |
CC(=O)NC(Cc1ccccc1)NC(=O)O | 0 |
CC(Oc1ccccc1)C(=O)NN | 0 |
O=C(C=CNC(=O)OCc1ccccc1)OCc1ccccc1 | 0 |
COC(=O)NC(Cc1ccccc1)NC(C)=O | 0 |
COC(Cc1ccccc1)NC(C)=O | 0 |
COc1ccc(N(C)C(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
CCCCOC(=O)C(O)Cc1ccoc1 | 0 |
CCOC(=O)c1cc2c(nc1NCc1ccccc1)C(=O)CCCC2 | 0 |
CCOC(=O)c1cc2c(nc1N)C(=Cc1ccccc1)CCCC2 | 0 |
CCOC(=O)c1c2c(nc3c1CCCC3=Cc1ccccc1)C(=Cc1ccccc1)CCC2 | 0 |
CCOC(=O)c1cc2c(nc1NCc1ccc(OC)c(OC)c1)C(=Cc1ccccc1)CCCC2 | 0 |
c1cnc2c(c1)CCc1cc3cccnc3nc1-2 | 0 |
CCOC(=O)c1c2c(nc3c1CCCC3)CCCC2 | 0 |
CCOC(=O)c1cc2c(nc1N)C(=O)CCCC2 | 0 |
CCOC(=O)c1cc2c(nc1N)C(=O)CCC2 | 0 |
O=C1CC2(CC(O)CO)CC(O1)C(I)CC21OCCO1 | 0 |
O=CCC12CC(=O)OC(C1)C(I)CC21OCCO1 | 0 |
O=CCC12CC(=O)OC(C=CC13OCCO3)C2 | 0 |
C=CCC12CC(=O)OC(C=CC13OCCO3)C2 | 0 |
C=CCC12CC(C=CC13OCCO3)OC(=O)C2C | 0 |
C=CCC12CC(C=CC13OCCO3)OC(O)C2C | 0 |
C=CCC12CC(OC)C(OC)CC1(OC)OC(c1cc(OC)c(OC)c(OC)c1)C2C | 0 |
C=CC1C2CCC3=CC(=O)CCC3C2CCC1(C)C(=O)O | 0 |
C=CCC1(CC(=O)O)CC=CCC12OCCO2 | 0 |
Cn1ccnc1CCc1ccc(F)cc1F | 0 |
CC(C)=CCN1CCCn2c(=S)[nH]c3cccc(c32)C1 | 0 |
COc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1OC | 0 |
C=C1CC(CN2CCC(=O)NC2=O)(c2ccccc2)OC1=O | 0 |
C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O | 0 |
C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(OC)cc2)OC1=O | 0 |
C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O | 0 |
C=C1CC(Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O | 0 |
C=C1CC(Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O | 0 |
C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O | 0 |
C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O | 0 |
C=C1CC(C)(COc2ccc3ccc(=O)oc3c2)OC1=O | 0 |
C=C1CC(C)(COc2ccc3c(C)cc(=O)oc3c2)OC1=O | 0 |
C=C1CC(C)(COc2ccc3c(C)c(Cl)c(=O)oc3c2)OC1=O | 0 |
C=C1CC(C)(COc2ccc3c(C)c(C)c(=O)oc3c2C)OC1=O | 0 |
C=C1CC(COc2ccc3ccc(=O)oc3c2)(c2ccccc2)OC1=O | 0 |
C=C1CC(COc2ccc3c(C)cc(=O)oc3c2)(c2ccccc2)OC1=O | 0 |
C=C1CC(COc2ccc3c(C)c(Cl)c(=O)oc3c2)(c2ccccc2)OC1=O | 0 |
C=C1CC(COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O | 0 |
C=C1CC(C)(COc2cc(=O)oc3ccccc23)OC1=O | 0 |
C=C1CC(COc2cc(=O)oc3ccccc23)(c2ccccc2)OC1=O | 0 |
CC(C)OCC(O)COc1ccc2ccc(=O)oc2c1 | 0 |
Cc1cc(=O)oc2cc(OCC(O)COC(C)C)ccc12 | 0 |
Cc1c(Cl)c(=O)oc2cc(OCC(O)COC(C)C)ccc12 | 0 |
Cc1c(C)c2ccc(OCC(O)COC(C)C)c(C)c2oc1=O | 0 |
CC(C)OCC(O)COc1cc(=O)oc2ccccc12 | 0 |
C=C1CC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)OC1=O | 0 |
C=C1CC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)c(OC)c2)OC1=O | 0 |
O=c1[nH]c(=O)n(COCCO)cc1-c1ccccc1 | 0 |
O=c1[nH]c(=O)n(COC(CO)CO)cc1-c1ccccc1 | 0 |
COc1ccc(CCc2nccn2C)cc1OC | 0 |
Cl.NC(CSSC(C(=O)O)C(SSCC(N)C(=O)O)C(=O)O)C(=O)O | 0 |
Nc1ncnc2c1[nH]c(=O)n2-c1ccccc1 | 0 |
O=[N+]([O-])c1c(Br)cc(Br)c2c1Nc1c(ccc(Cl)c1Cl)S2 | 0 |
CCCN(CCC)C(=S)NN=C(C)c1ccccc1O | 0 |
CC(=NNC(=S)N1CCCCC1)c1ccccc1O | 0 |
CC(=NNC(=S)N1CCCCCC1)c1ccccc1O | 0 |
COc1ccccc1NC(=S)NN=C(C)c1ccccn1 | 0 |
COc1ccccc1NC(=S)NN=Cc1ccccn1 | 0 |
CCN(CC)C(=S)NN=C(c1ccccc1)c1ccccn1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)N1CCCCC1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)N1CCCCCC1 | 0 |
COc1ccc(NC(=S)NN=C(C)c2ccccn2)cc1 | 0 |
COc1ccc(NC(=S)NN=Cc2ccccn2)cc1 | 0 |
CCNC(=S)NN=C(c1ccccc1)c1ccccn1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccccc1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccccc1Cl | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1cccc(Cl)c1 | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccc(Cl)cc1 | 0 |
Cc1ccccc1NC(=S)NN=C(c1ccccc1)c1ccccn1 | 0 |
Cc1cccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)c1 | 0 |
Cc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1 | 0 |
COc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1 | 0 |
O=[N+]([O-])c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1 | 0 |
COc1ccccc1NC(=S)NN=C(c1ccccc1)c1ccccn1 | 0 |
CC(=NNC(=S)Nc1ccccc1C)c1ccccn1 | 0 |
CC(=NNC(=S)Nc1ccccc1Cl)c1ccccn1 | 0 |
CC(=NNC(=S)Nc1ccc(C)cc1)c1ccccn1 | 0 |
CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1 | 0 |
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