smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCC=Cc1cc2c(c3[nH]ccc13)C(C)CC2C.CCC=Cc1cc2cc[nH]c2c2c1C(C)CC2C.CCc1cc2c(c3[nH]ccc13)C(C)CC2C | 0 |
CCC=Cc1cc2cc[nH]c2c2c1C(C)CC2C | 0 |
CCc1cc2c(c3[nH]ccc13)C(C)CC2C | 0 |
C=CCCCCCCCC(O)C1CC(O)C(CCCCC)O1 | 0 |
CN(C)CCCOc1c(Br)cc(CCN(C)C)cc1Br | 0 |
COc1ccc(CC(=NO)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br | 0 |
CCC(C)CC(C)CC(C)C=C(C)c1oc(=O)c(C)c(O)c1C.CCCC(C)CC(C)CC(C)C=C(C)c1oc(=O)c(C)c(O)c1C | 0 |
CC1(C)OC2OC3CCC(=O)CC3(O)C2O1 | 0 |
CC(=O)N1CCc2cc(S(C)(=O)=O)c3c(c21)CCC3 | 0 |
CCOCc1cc(=O)c2cc3c(cc2o1)OC(C)(C)CC3 | 0 |
CC1(C)CCc2cc3c(cc2O1)OCC1c2cc4c(cc2OC31)OCO4 | 0 |
CC1(C)CCc2ccc(OCCC#N)cc2O1 | 0 |
CC1(C)CCc2cc3c(cc2O1)OCCC3=O | 0 |
CC1(C)CCc2cc3c(cc2O1)OCCC3O | 0 |
O=C1OCc2cccc3c2-c2c1cccc2C(=O)OC3 | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3Cl)c3ccccc3nc-2c1=O | 0 |
CC(=O)[OH+][Mn+2]12([OH+]C(C)=O)[N+](=C(c3ccccc3)c3cccc[n+]31)[N-]c1cccc[n+]12 | 0 |
O=S(=O)([O-])[OH+][Fe-2]12[N+](=C(c3ccccc3)c3cccc[n+]31)[N-]c1cccc[n+]12 | 0 |
CC(=O)[OH+][Ni-2]12[N+](=C(c3ccccc3)c3cccc[n+]31)[N-]c1cccc[n+]12 | 0 |
CC(=O)[OH+][Zn-2]12[N+](=C(c3ccccc3)c3cccc[n+]31)[N-]c1cccc[n+]12 | 0 |
O=C(c1ccc(O)cc1O)C1C(c2ccc(O)cc2)OC(c2ccc(O)cc2)C1C(=O)c1ccc(O)cc1O | 0 |
CSc1c(S(C)=O)[nH]c2cc(Br)cc(Br)c12 | 0 |
CC1CCC23COC(=O)C2=CCCC3C1(C)CCC(=CCO)CO | 0 |
CC1=CCCC2C(C=O)(C1)CC(C)C2(CO)CCC(=CCO)CO | 0 |
CC1=CCCC2C(C1)C(=O)CC(C)C2(C)CCC(=CCO)CO | 0 |
CC1CC(=O)C2CC(CO)=CCCC2C1(C)CCC(=CCO)CO | 0 |
Cc1cc(O)cc2c1CC=C1C(=O)C(C(C)C)=C(O)C(=O)C1=C2 | 0 |
COc1cc(C)c2c(c1)C=C1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2 | 0 |
CC(=O)OC1CC2C(C)(C)CCCC2(C=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O | 0 |
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O | 0 |
O=C(O)CCCCCCCC1SC1CCCCCCO | 0 |
COC(=O)C=CC1C(C(=O)OC)C2(C(=O)OC)CCC1(C(=O)OC)N2 | 0 |
COC(=O)C=CC(=O)C1C(C(=O)OC)C2(C(=O)OC)CCC1(C(=O)OC)N2 | 0 |
OCC1CC#CC=CC#CCC1CO | 0 |
CC(O[Si](C)(C)C)C1C=CC(C)n2c(=O)n(-c3ccccc3)c(=O)n21 | 0 |
COC(=O)C12C(=O)OC(C)C1(O)C(C)C(=O)N2C | 0 |
CC1OC(=O)C2(CO)N(C)C(=O)C(C)C12O | 0 |
C[PH](C)(C)[Ir+]123([PH](C)(C)C)([PH](C)(C)C)C4=C1CCC2=C3CC4.[Cl-] | 0 |
C[PH](C)(C)[Ir+]12([PH](C)(C)C)([PH](C)(C)C)C3=C1CCC(Cc1ccccc1)[C-]2CC3 | 0 |
C[PH](C)(C)[Ir+]12([PH](C)(C)C)([PH](C)(C)C)C3=C1CCC(C1C=Cc4ccccc41)[C-]2CC3 | 0 |
C[PH](C)(C)[Ir+3]123([PH](C)(C)C)([PH](C)(C)C)C4=C1CCC2=C3CC4.[Cl-] | 0 |
CCCCSC1CCSc2c1ccc1ccccc21 | 0 |
COc1ccc(C(=O)O)c(Cc2ccc3ccccc3c2)c1 | 0 |
C(=Cc1ccc2ccccc2c1Nc1ccccc1)c1ccccc1 | 0 |
O=C(O)CC(O)(c1ccccc1C(=O)O)c1cccc2ccccc12 | 0 |
O=C1OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2c1ccc1ccccc21 | 0 |
CCOC(=O)CC1(c2cccc3ccccc23)OC(=O)c2ccccc21 | 0 |
OCC(CO)C1c2cccc3ccc4cccc1c4c23 | 0 |
COc1cccc2ccc3c(c12)C(=O)OC31CCc2c(C)cccc21 | 0 |
COc1ccc2cccc(C(=O)c3ccc(C)c4c3CCC4)c2c1 | 0 |
O=c1c2ccc3cccc4c(=O)cc(c5ccccc15)-c2c34 | 0 |
COc1ccc2cccc(C(=N)c3ccc(C)c4c3CCC4)c2c1 | 0 |
Cc1cccc2c1CC(=C1CCc3c(C)cccc31)C2=O | 0 |
O=C1OC(c2cccc(C(F)(F)F)c2)c2ccc3ccccc3c21 | 0 |
COc1ccc(OC)c2c(C(=O)O)c(C(C)c3ccccc3)ccc12 | 0 |
CCN(CC)C(=O)c1cccc2c(OC)ccc(OC)c12 | 0 |
CC(=Cc1ccccc1)C(O)S(=O)(=O)O.[NaH] | 0 |
COc1cccc(C(=O)O)c1Cc1cccc2ccccc12 | 0 |
COc1ccc(C(=O)O)c(Cc2cccc3ccccc23)c1 | 0 |
COc1cccc2c1C(=O)OC2c1cccc2ccccc12 | 0 |
COc1ccc2cc(C(=O)c3ccccc3C(=O)O)ccc2c1 | 0 |
CC(CCC(=O)O)c1ccc(Br)cc1 | 0 |
CC(c1ccc(Br)cc1)C(C(=O)O)C(=O)O | 0 |
CC1(C)COC(c2ccc(C(F)(F)F)cc2C(O)c2ccc3ccccc3c2)=N1 | 0 |
O=C1OC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2ccc3ccccc3c21 | 0 |
Cc1cccc2c1CCC21OC(=O)c2c1ccc1ccccc21 | 0 |
Cc1cccc2c1C(=O)OC2(c1cccc2ccccc12)c1cccc2ccccc12 | 0 |
Cc1cccc(C(=O)O)c1C(=O)c1cccc2ccccc12 | 0 |
COc1cc(C)c(O)c(C(=O)O)c1 | 0 |
Cc1ccc2c(c1)C(c1cccc3ccccc13)OC2=O | 0 |
N#CCCCCCOCCOCCOCCOCCOCCCCCC#N | 0 |
N#CC1CCCCOCCOCCOCCOCCOCCCCCC1=O | 0 |
CC1(C)OC(COCCOCCCCCO)C(COCCOCCCCCO)O1 | 0 |
CC(C)(C)c1cc(CCCCCCCC2(CCCCCCCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)OC(COCCOCCCCCC#N)C(COCCOCCCCCC#N)O2)cc(C(C)(C)C)c1 | 0 |
CC(=O)C1(c2ccccc2)CCCN(C)CC1 | 0 |
CC1(O)C2(c3ccccc3)CCC[N+]1(C)CC2.[Cl-] | 0 |
O=CC1=CN2C(c3ccoc3)CCC(CO)C2CC1 | 0 |
O=C(O)C1=Cc2cccc3cccc(c23)C1=O | 0 |
CC12OOC(c3ccccc31)c1c2ccc2ccccc12 | 0 |
Cc1c2ccccc2c(C)c2c3c(ccc12)C(=O)C=CC3=O | 0 |
Cc1cc(C)c2c(c1)CSCc1cc(C)cc(C)c1-2 | 0 |
COC(=O)c1ccccc1N(C(=O)c1ccccc1)c1ccccc1C | 0 |
CCN(CC)CCCC(C)Nc1c2cc(OC)cc(C)c2nc2c(C)c(Cl)ccc12.Cl | 0 |
COc1ccc(OC)c2c(C(=O)O)c(Cc3ccccc3)ccc12 | 0 |
COc1ccc(OC)c2c3c(ccc12)C(c1ccccc1)OC3=O | 0 |
COC(=O)C(=O)C1(CCC(C)=O)c2ccccc2-c2c(C)ccc(C)c21 | 0 |
COC(=O)C(=O)C1(CCC(C)=O)c2ccccc2-c2ccccc21 | 0 |
O=C1C(=O)C2(CC1S(=O)(=O)c1ccccc1)c1ccccc1-c1ccccc12 | 0 |
N#CC1CC2(C(=O)C1=O)c1ccccc1-c1ccccc12 | 0 |
CC(=O)c1cccc(C)c1C(=O)O | 0 |
O=C1c2ccccc2C(Br)(Br)c2ccccc21 | 0 |
Cc1cc(C)c(C(=O)O)c(N)c1O | 0 |
Cc1ccccc1NC(=O)C=NO | 0 |
O=S(=O)(O)C(O)C=Cc1ccccc1.[NaH] | 0 |
Cc1cc([N+](=O)[O-])ccc1Nc1cccc(Cl)c1C | 0 |
Cc1ccccc1C1OC(=O)c2ccc3ccccc3c21 | 1 |
CCN(CC)C(=O)c1cccc2cccc(OC)c12 | 0 |
COC(=O)c1cccc2c3ccccc3c3ccccc3c12 | 0 |
Cc1ccc2c(c1-c1ccccc1)C(=O)OC2 | 0 |
O=C1O[Hg]c2cccc3cccc1c23 | 0 |
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