smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)Oc1cccc2c1C(=O)C(Br)(Br)CCC2 | 0 |
COc1ccc2occ(CCC(=O)O)c2c1 | 0 |
CC(C)(C)c1cc(O)c2c(c1O)C(=O)CCC2 | 0 |
COc1ccc2oc(C(=O)O)c3c2c1CCC3 | 0 |
Oc1ccc2occ3c2c1CCC3 | 0 |
O=c1ccccc2cccc(O)c12 | 0 |
O=C(O)CCC1CCc2cccc(OCC(=O)O)c2C1=O | 0 |
O=C1CCC2CCc3cccc4oc1c2c34 | 0 |
O=C(O)CCC1CCc2cccc3oc(C(=O)O)c1c23 | 0 |
O=C(O)CCC1CCc2cccc(O)c2C1=O | 0 |
COC(=O)CCC1CCc2c(OC)ccc(OC)c2C1=O | 0 |
COC(=O)CCC1CCc2c(OC)ccc(O)c2C1=O | 0 |
O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3 | 0 |
CCC(Oc1ccc(OC)c2c1C(=O)CCC2)C(=O)O | 0 |
COC(=O)C1(C)CCc2c(OC)ccc(OC)c2C1=O | 1 |
CCC1CCc2c(OC)ccc(OCC(=O)O)c2C1=O | 0 |
COc1ccc(OC(C)C(=O)O)c2c1CCCC2=O | 0 |
COc1ccc(OC(C)C(=O)O)c2c(=O)ccccc12 | 0 |
CCC(Oc1ccc(OC)c2ccccc(=O)c12)C(=O)O | 0 |
CCc1oc2ccc(OC)c3ccccc1c23 | 0 |
O=[N+]([O-])c1ccc2occ3c2c1CCC3 | 1 |
CCOC(=O)C1Oc2ccc([N+](=O)[O-])c3c2C1(O)CCC3 | 0 |
COc1ccc(OC(C)=O)c2c1CCC=CC2=O | 0 |
COc1ccc2c3c1C(=O)CCCC3CO2 | 0 |
O=C1CCC2CCOc3ccc(O)c1c32 | 0 |
O=C1CCCC2COc3ccc(O)c1c32 | 0 |
COc1ccc(O)c2c(=O)ccccc12 | 0 |
CCOC(=O)C1Oc2ccc([N+](=O)[O-])cc2C1(C)O | 0 |
COc1ccc(OCC(=O)O)c2c1CCCC2=O | 0 |
CCOc1ccc(OCC(=O)O)c2c1CCCC2=O | 0 |
COc1ccc(OCC(=O)O)c(C(=O)CCC(=O)O)c1 | 0 |
COc1ccc(O)c(C(=O)CCC(=O)O)c1 | 0 |
O=C(NCCCCCCNC(=O)NC1OCC(O)C(O)C1O)NC1OCC(O)C(O)C1O | 0 |
C#CC[N+](C)(CC#C)CC#C.[Br-] | 0 |
C#CCC(O)c1ccccc1C(O)CC#C | 0 |
BrC(Br)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] | 0 |
CCOC(=O)C(C(=O)OCC)=c1sc(=C(C(=O)OCC)C(=O)OCC)s1 | 0 |
O=C1CC(O)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(-c2[o+]c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 | 0 |
CC12CCC(C)(c3cc(O)c(O)cc31)c1cc(O)c(O)cc12 | 0 |
CC(=O)Oc1cc2c(cc1OC(C)=O)C1(C)CCC2(C)c2cc(OC(C)=O)c(OC(C)=O)cc21 | 0 |
O=C([O-])c1ccc([I+]c2ccccc2)cc1 | 0 |
BrC(Br)=C1C(=C(Br)Br)C(Br)C1Br | 0 |
C1=CC(=NN=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1 | 0 |
C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1 | 0 |
CC(C)(C)C(C#N)(C#N)c1ccc(C(C#N)(C#N)C(C)(C)C)nn1 | 0 |
S=C1CNC(=S)CN1 | 0 |
N#CC(C#N)C(c1ccccc1)c1ccccc1 | 0 |
N#CC(C#N)=C1NN=C(Cl)c2ccccc21 | 0 |
C[NH+](C)c1nc2ccccc2[nH]1.[Cl-] | 0 |
CN(C)C(=C1C(Br)=C(Br)C(Br)=C1Br)N(C)C | 0 |
CCOC(=O)c1c(-c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C(=O)OCC)[nH]c(C(=O)OCc2ccccc2)c1C | 0 |
CCOC(=O)C(C#N)=Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C | 0 |
CCOC(=O)C1C(=S)NC(=O)C1C#N | 0 |
Cc1c(C=NN=Cc2[nH]c(C(=O)OC(C)(C)C)c(C)c2C)[nH]c(C(=O)OC(C)(C)C)c1C | 0 |
CCOC(=O)c1[nH]c(COC(C)=O)c2c1CCCCCCCCCC2 | 0 |
Cc1c(C=C2CCC(=Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3C)C2=O)[nH]c(C(=O)OC(C)(C)C)c1C | 0 |
CCOC(=O)C(C#N)=Cc1[nH]c(C)c(C)c1C | 0 |
COC(=O)CCC1=NOC(CC2CC(CCC(=O)OC)=NO2)C1 | 0 |
O=C1C=C(O)C(=Cc2c(O)cc(O)cc2O)C(O)=C1 | 0 |
CC(C)C1(O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 0 |
CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC | 0 |
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC | 0 |
CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC | 0 |
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC | 0 |
COc1ccc2oc(C(=O)O)c3c2c1CCC3CCC(=O)O | 0 |
COc1ccc2oc3c4c2c1CCC4CCC3=O | 0 |
COc1ccc2c3c(c(C(=O)O)oc13)CCC2 | 0 |
CCOC(=O)c1oc2ccc(OC)c3c2c1CCC3 | 0 |
O=C(O)c1oc2cccc3c2c1CCC3 | 0 |
CCOC(=O)c1oc2c(OC)ccc3c2c1CCC3 | 0 |
CCOC(=O)c1oc2c(OC)cc(Cl)c3c2c1CCC3 | 0 |
COc1ccc(OC)c2c1C(=O)C1CC1(Br)C2=O | 0 |
CCOC(=O)COc1ccc(OCC(=O)OCC)c2c1C(=O)CCCC2=O | 0 |
COc1ccc2c3c1C(=O)CCC3CO2 | 0 |
CCOC(=O)COc1cccc2occc(=O)c12 | 0 |
CCOC(=O)COc1cccc2c1C(=O)CCO2 | 0 |
O=C(O)COc1ccc(O)c2c1C(=O)CCCC2=O | 0 |
COc1ccc(O)c2c1C(=O)CCCC2=O | 0 |
CCOC(=O)C(Oc1ccc(OC)c2c1C(=O)CCC2)c1ccccc1 | 0 |
COC(=O)C1(C(C)C)CCc2c(OC)ccc(OC)c2C1=O | 0 |
COc1ccc(OCC(=O)O)c2c1CCC(C)C2=O | 0 |
COc1ccc(OC(C(=O)O)C(C)C)c2c1CCCC2=O | 0 |
CCC1(C(=O)OC)CCc2c(OC)ccc(OC)c2C1=O | 0 |
COC(=O)C1CCc2c(OC)ccc(OC)c2C1=O | 0 |
COc1ccc(OCC(=O)O)c2c1CCC(C(C)C)C2=O | 0 |
COc1ccc(OC(C(=O)O)c2ccccc2)c2c1CCCC2=O | 0 |
O=C(O)COc1ccc2c3c1C(=O)CCC3CO2 | 0 |
Cc1c(C(=O)O)oc2ccc([N+](=O)[O-])cc12 | 0 |
CC(=O)c1cc([N+](=O)[O-])ccc1OCC(=O)O | 0 |
O=C(O)CCC1CCc2cccc3occ1c23 | 0 |
O=C1CCCc2ccc([N+](=O)[O-])c(O)c21 | 0 |
O=C(NC(=O)c1cn(CCN(CCO)C(=O)NCCCCCCNC(=O)N(CCO)CCn2cc(C(=O)NC(=O)OCc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c1=O)OCc1ccccc1 | 0 |
O=C(NC(=O)c1cn(CCN2CCN(C(=O)NCCCCCCNC(=O)N3CCN(CCn4cc(C(=O)NC(=O)OCc5ccccc5)c(=O)[nH]c4=O)CC3)CC2)c(=O)[nH]c1=O)OCc1ccccc1 | 0 |
CCOC(=O)NC(=O)c1cn(CCN2CCNCC2)c(=O)[nH]c1=O | 0 |
O=C(NC(=O)c1cn(CCN2CCNCC2)c(=O)[nH]c1=O)OCc1ccccc1 | 0 |
CCOC(=O)NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O | 0 |
O=C(NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O)OCc1ccccc1 | 0 |
CC1CCC2(CO)C(CO)=CCCC2C1(C)CCC(=CCO)CO | 0 |
O=C1CC(c2ccc(O)cc2)C2(O1)C(=O)OC1C(O)COC12O | 0 |
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