smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(C)cc31)c1cccc(O)c1C2=O | CI | 0 |
O=C(O)c1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O | CI | 0 |
CC=C(C)C(=O)OC1CCC2(CO2)C2(COC(C)=O)C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C12 | CI | 0 |
CCC(C)C(=O)OC1CCC2(CO2)C2(COC(C)=O)C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C12 | CI | 0 |
CC=C(C)C(=O)OCC12C(OC(C)=O)CC(C)C(C)(CCC3=CC(=O)OC3)C1CCCC21CO1 | CI | 0 |
COc1cc2c(cc1OC)CCN=C2 | CI | 0 |
COc1cc2c(cc1O)C=NCC2 | CI | 0 |
COc1cc2c(c(OC)c1)C(C)=NC(C)C2 | CI | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC(=O)N2 | CI | 0 |
CN1C(=O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C | CI | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1CC(C#N)C(=O)N2 | CI | 0 |
COC12OCCN(C)C1=CC(=O)C1N=NCC12 | CI | 0 |
COC12OCCN(C)C1=CC(=O)C1(C)N=NCC12 | CI | 0 |
COC12OCCN(CCO)C1=CC(=O)C1(C)N=NC(C)C12 | CI | 0 |
Nc1ccc2c(c1)C1=NNC(=O)CC1C2 | CI | 0 |
Nc1cccc2c1C1=NNC(=O)CC1C2 | CI | 0 |
CC12CC(=O)NN=C1c1ccccc1C2 | CI | 0 |
CCOC(=O)C(O)=C1C(=O)N(C)C(=O)C1c1cccc(OC)c1 | CI | 0 |
CCOC(=O)C(O)=C1C(=O)N(C)C(=O)C1c1ccc(OC)c(OC)c1 | CI | 0 |
CCCN1C(=O)C(=C(O)C(=O)OCC)C(c2ccc(OC)c(OC)c2)C1=O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2c2ccc(OC)cc2)cc1 | CI | 0 |
CC(=O)NC1C(=O)N(c2ccccc2)C1c1ccccc1 | CI | 0 |
COCOC1C(=O)N(c2ccccc2)C1c1ccccc1 | CI | 0 |
O=C(O)c1ccccc1NC(=O)C1CCCCC1 | CI | 0 |
COC(=O)c1ccc(Cl)cc1NC(=O)C1CCCCC1 | CI | 0 |
COC(=O)c1cc(Cl)ccc1NC(=O)C1CCCCC1 | CI | 0 |
COC1C(NC(=O)OC(C)(C)C)C(=O)N1Cc1ccccc1 | CI | 0 |
CC(=O)NC1C(=O)N(Cc2ccccc2)C1COC(C)(C)C | CI | 0 |
CCC1C(NC(=O)OC)C(=O)N1C(C)c1ccccc1 | CI | 0 |
CC12Cc3conc3C(O)=C1CCC1C2CCC2(C)C1CCC2(C)O | CI | 0 |
CC12Cc3conc3C(O)=C1CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC(=O)OC1CCC2C3CCC4=C(O)c5nocc5CC4(C)C3CCC12C | CI | 0 |
COc1ccc(C(=O)O)c2c(=O)c3cccnc3[nH]c12 | CI | 0 |
Cc1ccnc2[nH]c3ccccc3c(=O)c12 | CI | 0 |
Cc1ccnc2c1c(=O)c1ccccc1n2C | CI | 0 |
COc1ccc(C(=O)CC2=Nc3nnc(CCCCCCCc4nnc5n4C(=O)C(CC(=O)c4ccc(OC)cc4)=N5)n3C2=O)cc1 | CI | 0 |
O=C(CC1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(CC(=O)c3ccccc3)=N4)n2C1=O)c1ccccc1 | CI | 0 |
Cc1ccc(C(=O)CC2=Nc3nnc(CCCCCCCc4nnc5n4C(=O)C(CC(=O)c4ccc(C)cc4)=N5)n3C2=O)cc1 | CI | 0 |
CS(=O)(=O)CC1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(CS(C)(=O)=O)=N4)n2C1=O | CI | 0 |
CCC(=O)C(C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(C(C)C(=O)CC)=N4)n2C1=O | CI | 0 |
CCCCCC(=O)C(C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(C(C)C(=O)CCCCC)=N4)n2C1=O | CI | 0 |
Oc1ccc(-c2nc(=S)[nH][nH]2)cc1 | CI | 0 |
Cc1cccc(-c2nc(=S)[nH][nH]2)c1 | CI | 0 |
O=[N+]([O-])c1cc(-c2nc(=S)[nH][nH]2)ccc1O | CI | 0 |
O=C(C(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)C(=NNc2ccccc2)c2ccc(OC)cc2)cc1 | CI | 0 |
O=C(C(=NNc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(O)CC(O)(c1ccccc1C(=O)O)c1cccc2ccccc12 | CI | 0 |
COc1cccc(C(=O)O)c1Cc1cccc2ccccc12 | CI | 0 |
COc1ccc(C(=O)O)c(Cc2cccc3ccccc23)c1 | CI | 0 |
COc1ccc(C(=O)O)c(Cc2ccc3ccccc3c2)c1 | CI | 0 |
COc1ccc(OC)c2c(C(=O)O)c(C(C)c3ccccc3)ccc12 | CI | 0 |
COc1ccc(OC)c2c(C(=O)O)c(Cc3ccccc3)ccc12 | CI | 0 |
O=C(O)CCCCCCCC1SC1CCCCCCO | CI | 0 |
CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC1SC1(C)C | CI | 0 |
COC(=O)C=C(C)CCC1SC1(C)C | CI | 0 |
O=C(O)c1cc2sc(C(=O)O)cc2s1 | CI | 0 |
O=Cc1cc2sc(C=O)cc2s1 | CI | 0 |
COC(=O)c1sc2c(Cl)c(Cl)sc2c1Cl | CI | 0 |
CC1CCOC(Sc2ccccc2)C1 | CI | 0 |
c1ccc(SC2CCCCO2)cc1 | CI | 0 |
CC1(C)CCOC(Sc2ccccc2)C1 | CI | 0 |
COC1=C(OC)C(O)(c2ccccc2)C1=O | CI | 0 |
CC(C)(C)OC1=C(OC(C)(C)C)C(O)(c2ccc(Cl)cc2)C1=O | CI | 0 |
CC(C)(C)OC1=C(OC(C)(C)C)C(O)(c2ccccc2)C1=O | CI | 0 |
CCOC(=O)COc1ccc(OCC(=O)OCC)c2c1C(=O)CCCC2=O | CI | 0 |
O=C(O)COc1ccc(O)c2c1C(=O)CCCC2=O | CI | 0 |
COc1ccc(O)c2c1C(=O)CCCC2=O | CI | 0 |
O=C1CCC2COc3ccc(O)c1c32 | CI | 0 |
COc1ccc2c3c1C(=O)CCC3CO2 | CI | 0 |
O=C(O)COc1ccc2c3c1C(=O)CCC3CO2 | CI | 0 |
CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2O)C14 | CI | 0 |
CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC(C)=O)C14 | CI | 0 |
CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(OC(C)=O)C23)C14)C5C6OC | CI | 0 |
O=C(O)C1CCC(=O)N1S(=O)(=O)c1ccccc1 | CI | 0 |
NNC(=O)C1CCC(=O)N1S(=O)(=O)c1ccccc1 | CI | 0 |
NC(=O)NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
[N-]=[N+]=NC1CC(n2cc(Cc3ccccc3)c(=O)[nH]c2=O)OC1CO | CI | 0 |
[N-]=[N+]=NC1CC(n2cc(Cc3ccccc3)c(=O)[nH]c2=O)OC1COC(=O)CCC(=O)O | CI | 0 |
O=c1[nH]c(=O)n(C2CCC(COP(=O)(O)O)O2)cc1Cc1ccccc1 | CI | 0 |
Oc1cccc2c1nc(O)c1c(O)c3c(cc12)OCO3 | CI | 0 |
Oc1ccc2c(c1)nc(O)c1c(O)c3c(cc12)OCO3 | CI | 0 |
CC(=O)Oc1cccc2c1nc(O)c1c(OC(C)=O)c3c(cc12)OCO3 | CI | 0 |
CC12CCCC(=O)C1CC(C(=O)O)CC2 | CI | 0 |
CC12CCCC(=O)C1(O)CC(C(=O)O)CC2 | CI | 0 |
O=C1CCCC2C(O)CCCC12 | CI | 0 |
CC12CCC(=O)CC1CCC(O)C2Br | CI | 0 |
CC12CCC(=O)CC1CCC(OC=O)C2Br | CI | 0 |
CC1C(=O)CCC2(C)CCC(C(C)(C)O)CC12O | CI | 0 |
O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45 | CI | 0 |
Cc1cc2cc3ccc4cccc5ccc(c2oc1=O)c3c45 | CI | 0 |
Cc1cc(=O)oc2c1cc1ccc3cccc4ccc2c1c34 | CI | 0 |
COC(=O)C1=CC2OC1(C)CCC2=O | CI | 0 |
COC(=O)C1=C(C(=O)OC)C2(C)CCC(=O)C1O2 | CI | 0 |
CCOC(=O)C12OC(CCC1=O)C(C(=O)OC)=C2C(=O)OC | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 | CI | 0 |
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 | CI | 0 |
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 | CI | 0 |
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