smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc(C)c2c(c1)CN1CN2Cc2cc(OC)cc(C)c21 | 0 |
Cc1ccc2c(c1)CNc1ccc(C)cc1CN2 | 0 |
Cc1ccc2c(c1)CN1c3ccc(C)cc3CN2C1c1ccccc1O | 0 |
COC(=O)CCC(=O)N1Cc2cc(C)ccc2N(C(=O)CCC(=O)OC)Cc2cc(C)ccc21 | 0 |
Cc1ccc2c(c1)CN(C(=O)CCC(=O)OCc1ccccc1)c1ccc(C)cc1CN2C(=O)CCC(=O)OCc1ccccc1 | 0 |
Nc1ccc(S2(=O)=[O+][Ag-][n+]3cccnc3[NH2+]2)cc1 | 0 |
NC1=C(C(=O)O)C(=O)C(Nc2c(O)cccc2C(=O)O)=CC1=O | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c(O)cc3OC21 | 0 |
Cc1nc2ccccc2c(=O)n1Nc1ccc(C(=O)O)cc1 | 0 |
Cc1nc2ccccc2c(=O)n1CC(=O)O | 0 |
O=C1CCC23CC(C=CC=C12)n1c(=O)n(-c2ccccc2)c(=O)n13 | 0 |
O=c1ncccn1C1OC(CO)C(O)C1F | 0 |
CNc1ncnc2c1ncn2C1OC(CO)CC1F | 1 |
O=C(Nc1ncnc2c1ncn2C1OC(CO)CC1F)c1ccccc1 | 0 |
CCC12CN3CC(CC(C(=O)OC)(c4cc5c(cc4OC)N(C)C4C(O)(C(=O)OC)C(OC(C)=O)C6(CC)C=CCN7CCC54C76)c4[nH]c5ccccc5c4CC3CC(C)=O)C1O2 | 0 |
CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)n1C)OCC | 0 |
CC1=CC(O)(c2ccc(-c3ccccc3Cl)cc2)OC1=O | 0 |
CC=CCC(C)C(O)C(NC)C(=O)O | 0 |
CC12CCCCC1C(=O)C2(Cl)Cl | 0 |
CC1C(=O)CCC1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1 | 0 |
c1ccc(SC2CCC3CCCCC3O2)cc1 | 0 |
CC1(C2CCC3(C)C(C2)C3Sc2ccccc2)OCCO1 | 0 |
CC1CCCC(C)C(Sc2ccccc2)=C1Sc1ccccc1 | 0 |
ON=CC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1Cc1ccccc1 | 0 |
CN(C)CCN(C)CC(O)CO | 0 |
CN(C)CCN(C)CC1COC(C)(C)O1 | 0 |
CCCCCCCCCCCCC(=O)CCCCC(=O)O | 0 |
CCCCCCCCCCCCC(CC)CCCCC(=O)O | 0 |
CCCCCCCCC(=O)CCCCCCCCC(=O)O | 0 |
CCCCCCCCC(C)CCCCCCCCC(=O)O | 0 |
CCCCCCC(C)CCCCCCCCCCC(=O)O | 0 |
CCC(O)CCCCCCCCCCCCCCC(=O)O | 0 |
CCCCCCCCCCC(O)CCCCCCC(=O)O | 0 |
CCCCCCCCCCC(C)CCCCCCC(=O)O | 0 |
CCCCCCCCCCC(=O)CCCCCCC(=O)O | 0 |
CCCCCCCCCCCCCCC(C)CCC(=O)O | 0 |
CCCCCCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(C)CCCCCC | 0 |
CCCCCCCCC(C)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC(C)CCCCCCCC | 0 |
CCCCCCCCCCC(C)CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(C)CCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)COCCOCCOCCOCCOCCOC)COP(=O)([O-])OCC[N+](C)(C)C | 0 |
CCCCCCCCCCCCCCCCOCC(CN(C)CCN(C)C)OCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CN(C)CCN(C)C)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccccc1 | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCc1ccccc1 | 0 |
CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCc1ccccc1 | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccc(OC)cc1 | 0 |
CCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccccc1 | 0 |
CCCCCOCC(O)CO | 0 |
CCCCCCCCOCC(O)CO | 0 |
CCCCCCCCCCCCCCCCOC(=O)c1cc(OCCOP(=O)(O)O)cc(C(=O)OCCCCCCCCCCCCCCCC)c1 | 0 |
CCCCCCCCCCCCC(CCCCCCCCCCCC)OP(=O)(O)O | 0 |
CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OP(=O)(O)O | 0 |
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)cc(C(=O)OCCCCCCCCCCCCCCCC)c1 | 0 |
O=C(Cc1ccccc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Cc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CCC(CO)COC(=O)C=CC(=O)OCC(CC)CO | 0 |
CCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCC)cc1.[Br-] | 0 |
CCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCC)cc1.[Br-] | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCCCCCC)cc1.[Br-] | 0 |
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCCCCCCCC)cc1.[Br-] | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(C=Cc2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1.[NaH] | 0 |
CCCCCCCCCCOC(=O)c1cc[n+](C)cc1.[I-] | 0 |
CCCCCCCCCCCCCCCCOC(=O)C(C(=O)OCCCCCCCCCCCCCCCC)[N+](C)(C)CCOC(C)=O.[Br-] | 0 |
C=C1CC2CC(O)CC(C1)C2 | 0 |
CC(=O)OC1C2CCC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | 0 |
OC1CC2C=CCC(C1)C2 | 0 |
O=C(O)C1CC2CC(=O)C1C2 | 0 |
OCC1CC2CC1C1(C2)OCCO1 | 0 |
OC1C2CCC1C1C3C=CC(C3)C21 | 0 |
O=C(O)C1CC2C=CCC(C2)C1 | 0 |
OCC1CC2C=CCC(C2)C1 | 0 |
O=C(OCCO)C1CC2CC1C1(C2)OCCO1 | 0 |
OC1C2C=CCC1CCC2 | 0 |
Brc1ccccc1C1SCc2nc3ccccc3n21 | 0 |
Fc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
Brc1cccc(C2SCc3nc4ccccc4n32)c1 | 0 |
Brc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
Cc1cccc(C2SCc3nc4ccccc4n32)c1 | 0 |
Clc1ccccc1C1SCc2nc3ccccc3n21 | 0 |
Clc1cccc(C2SCc3nc4ccccc4n32)c1 | 0 |
COc1cccc(C2SCc3nc4ccccc4n32)c1 | 0 |
Clc1ccc(C2SCc3nc4ccccc4n32)c(Cl)c1 | 0 |
Clc1cccc(C2SCc3nc4ccccc4n32)c1Cl | 0 |
Clc1cccc(Cl)c1C1SCc2nc3ccccc3n21 | 1 |
Fc1cccc(Cl)c1C1SCc2nc3ccccc3n21 | 1 |
Fc1cccc(C2SCc3nc4ccccc4n32)c1F | 0 |
Fc1ccc(C2SCc3nc4ccccc4n32)c(F)c1 | 0 |
Fc1ccc(F)c(C2SCc3nc4ccccc4n32)c1 | 0 |
Fc1cccc(F)c1C1SCc2nc3ccccc3n21 | 1 |
CCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCCOC(=O)CCCCCCCCC(=O)OCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
Cc1c(C#N)c(=O)[nH]c(=O)n1CCN1CCN(C(=O)NCCCCCCNC(=O)N2CCN(CCn3c(C)c(C#N)c(=O)[nH]c3=O)CC2)CC1 | 0 |
CCc1c(C#N)c(=O)[nH]c(=O)n1CCN1CCN(C(=O)NCCCCCCNC(=O)N2CCN(CCn3c(CC)c(C#N)c(=O)[nH]c3=O)CC2)CC1 | 0 |
CC1=CC2CC(C)=C(CCC3(C)CCC(C(C)C(=O)O)OO3)C(C)(C)C2CC1 | 0 |
CC1=CC2CC3(C)OC(C4(C)CCC(C(C)C(=O)O)OO4)CC3C(C)(C)C2CC1 | 0 |
CC(=CCCC1(C)CCC(C(C)C(=O)O)OO1)CCC1=C(C)CCCC1(C)C.CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC(C(C)C(=O)O)OO1 | 0 |
CC(=CC=CC(C)CCCc1ccoc1)CCCC(C)C=C1OC(=O)C(C)=C1O | 0 |
CC(=CC1C=C(C)C2CCC(C)C2C12OC(=O)C(C)=C2O)CCCc1ccoc1 | 0 |
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