smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)CC1(c2cccc3ccccc23)OC(=O)c2ccccc21 | CI | 0 |
COc1cccc2c1C(=O)OC2c1cccc2ccccc12 | CI | 0 |
Cc1ccc2c(c1)C(c1cccc3ccccc13)OC2=O | CI | 0 |
COc1cccc2c1C(c1cccc3ccccc13)OC2=O | CI | 0 |
CC1(c2cccc3ccc(F)cc23)OC(=O)c2ccccc21 | CI | 0 |
COc1ccc2c(C3(C)OC(=O)c4ccccc43)cccc2c1 | CI | 0 |
CC1(c2cccc3ccccc23)OC(=O)c2cccc(F)c21 | CI | 0 |
O=C1OC(c2cccc3ccc(Br)cc23)c2ccccc21 | CI | 0 |
COc1ccc2ccccc2c1C1OC(=O)c2ccccc21 | CI | 0 |
O=C1OC(c2ccc(Cl)c3ccccc23)c2ccccc21 | CI | 0 |
CSc1ccc(C2OC(=O)c3ccccc32)c2ccccc12 | CI | 0 |
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(CO)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | CI | 0 |
CC1CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C | CI | 0 |
CC(=O)OC1CC2C(C)(CCC3C2(C)CCC2(C)C4CC(C)(C)CCC4(C)CCC32C)C1C | CI | 0 |
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(C)CCC3(C)C(C)(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12 | CM | 1 |
C=C(C)C1CCC2(COC(=O)CC(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | CI | 0 |
CC(CC(=O)O)CC(=O)OCC12CCC(C(C)C)C1C1CCC3C4(C)CCC(OC(=O)CC(C)CC(=O)O)C(C)(C)C4CCC3(C)C1(C)CC2 | CI | 0 |
C=C(C)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | CI | 0 |
CC(C)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(COC(=O)CC(C)(CC)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)C5CCC43C)C12 | CI | 0 |
CCC(C)(CC(=O)O)CC(=O)OCC12CCC(C(C)C)C1C1CCC3C4(C)CCC(OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)C4CCC3(C)C1(C)CC2 | CI | 0 |
C=C(COC(=O)CC(C)(C)CC(=O)O)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(CNC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(NC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | CI | 0 |
c1cn[nH]c1 | CI | 0 |
CN(C)N=Nc1c[nH]nc1C(N)=O | CI | 0 |
Cc1nn(C)c(N)c1N=O | CI | 0 |
C[Ga](C)n1cccn1 | CI | 0 |
CCn1ncc(N=O)c1N.Cl | CI | 0 |
CCn1ncc(N=O)c1N | CI | 0 |
N#Cc1nn(C(N)=O)c(N)c1C#N | CI | 0 |
CC(C)NC(=O)OCCS(=O)c1c(Cl)c(Cl)nn1C | CI | 0 |
COC(=O)c1c(NC(=O)C(C)C)n[nH]c1NC(=O)C(C)C | CI | 0 |
CN(C)CCNC(=O)c1cnn(C)c1[N+](=O)[O-].Cl | CI | 0 |
CCCCCCCCCCCCn1nc(C)c(C(=S)SCCCCCCCC)c1O | CI | 0 |
CCCCCCCCCCCCSC(=S)c1c(C)nn(CCCCCCCCCCCC)c1O | CI | 0 |
O=C(Cn1cc(I)c(C(=O)NCC(O)CO)n1)NCC(O)CO | CI | 0 |
Cc1nn(C(=N)N)c(O)c1CCO | CI | 0 |
CCC(=O)ONC(=O)Cn1ccc([N+](=O)[O-])n1 | CI | 0 |
Cc1n[nH]c(C)c1N=O | CI | 0 |
CC(C)(C)c1n[nH]c(C(C)(C)C)c1N=O | CI | 0 |
O=C(O)CC1Sc2ccccc2NC1=O | CI | 0 |
CN1C(=O)C(C)(O)Sc2ccccc21 | CI | 0 |
CC(=NOCC(O)CNC(C)C)c1ccc2c(c1)NC(=O)CS2 | CI | 0 |
O=C1CSc2cc([N+](=O)[O-])ccc2N1 | CI | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)C(C)S2 | CI | 0 |
COc1cc(N)c2c(c1)SC(C)C(=O)N2 | CI | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)CS2 | CI | 0 |
COc1cc(N)c2c(c1)SCC(=O)N2 | CI | 0 |
COc1cc(NC=O)c2c(c1)SCC(=O)N2 | CI | 0 |
COc1cc(NC(C)=O)c2c(c1)SCC(=O)N2 | CI | 0 |
COc1cc(NC=O)c2c(c1)SC(C)C(=O)N2 | CM | 1 |
CCC1Sc2cc(OC)cc([N+](=O)[O-])c2NC1=O | CI | 0 |
CCC1Sc2cc(OC)cc(N)c2NC1=O | CI | 0 |
CCC1Sc2cc(OC)cc(NC=O)c2NC1=O | CI | 0 |
CCCCC1Sc2cc(OC)cc([N+](=O)[O-])c2NC1=O | CI | 0 |
CCCCC1Sc2cc(OC)cc(N)c2NC1=O | CI | 0 |
CC(=O)OCCCCN1C(=O)CSc2ccccc21 | CI | 0 |
CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCC)c4c3O)c(O)c12 | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCO)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCO)c2c1O | CI | 0 |
CCCCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCCCC)c4c3O)c(O)c12 | CI | 0 |
CCCCCCCCCCN=Cc1c(O)c(O)c(CCC)c2cc(C)c(-c3c(C)cc4c(CCC)c(O)c(O)c(C=NCCCCCCCCCC)c4c3O)c(O)c12 | CI | 0 |
CCCCCCCCC=CCCCCCCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCCCCCCC=CCCCCCCCC)c4c3O)c(O)c12 | CI | 0 |
CCCCC(CC)CN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCC(CC)CCCC)c4c3O)c(O)c12 | CI | 0 |
CCN(CC)CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCN(CC)CC)c4c3O)c(O)c12 | CI | 0 |
COc1cc2c(OC)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)cc4c3OC)c(C)cc2c(C(C)C)c1OC | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O | CI | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=NO)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NO)c2c1O | CI | 0 |
CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C | CI | 0 |
COc1c(OC)c(C=O)c2c(OC)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(C=O)c4c3OC)c(C)cc2c1C(C)C | CI | 0 |
CCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCC)c4c3O)c(O)c12 | CI | 0 |
CC(=O)Oc1cc(C)cc2ccc(-c3ccc4cc(C)cc(OC(C)=O)c4c3OC(C)=O)c(OC(C)=O)c12 | CI | 0 |
CCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCC)c4c3O)c(O)c12 | CI | 0 |
CCc1c(O)c(O)c(C(C)=O)c2c(O)c(-c3c(C)cc4c(CC)c(O)c(O)c(C(C)=O)c4c3O)c(C)cc12 | CI | 0 |
COc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C | CI | 0 |
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O | CI | 0 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CI | 0 |
CC12CC(Br)C(=O)C=C1CCC1C2CCC2(C)C(C(=O)CBr)CCC12 | CI | 0 |
CCC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(O)CCC3C12 | CI | 0 |
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CC(SC(C)=O)C4(C)C3CCC21C | CI | 0 |
CC1CC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC2(C)C1(C)O | CI | 0 |
CC1CC2(O)C3CC(F)C4=CC(=O)CCC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | CI | 0 |
CCC(=O)OC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(OC(=O)CC)CCC3C12 | CI | 0 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(Cl)C(Cl)CC21C | CI | 0 |
CC(=O)OC1CCC2C3C(C)CC4=CC(=O)CCC4C3CCC12C | CI | 0 |
CC(C)OP(=O)(CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)OC(C)C | CI | 0 |
CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | CI | 0 |
CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC | CI | 0 |
CC12CC(C=O)C(=O)C(O)=C1CCC1C2CCC2(C)C1CCC2(C)O | CI | 0 |
CC12CC(C#N)C(=O)C(O)=C1CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC(=O)OC1=C2CCC3C(CCC4(C)C(OC(C)=O)CCC34)C2(C)CC(C#N)C1=O | CI | 0 |
CC(=O)OC1CCC2C3CCC4=C(O)C(=O)C(C#N)CC4(C)C3CCC12C | CI | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
COC(=O)C=CC(=NNc1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | CI | 0 |
Br.CC(CN(C)C)C(=NNc1ccccc1)c1ccccc1 | CI | 0 |
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