smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C1(CC=CCBr)CCCC1=O | 0 |
CCOC(=O)C1(CC=CCBr)CCCCCCC1=O | 0 |
CCOC(=O)C1(CC=CCBr)CCCCCCCCCCC1=O | 0 |
CC=C1CC(C(=O)OCC)CCCCCCCCCCC1=O | 0 |
CCOC(=O)C1(CC=CCCl)CCCC1=O | 0 |
CCOC(=O)C1(CC=CCBr)Cc2ccccc2C1=O | 0 |
CCOC(=O)C1(CC=CCBr)CCc2ccccc2C1=O | 0 |
CC=C1CC(C(=O)OCC)CCCCCCC1=O | 0 |
O=P1(Oc2ccc(Cl)cc2)OCCS1 | 0 |
c1ccc2c(c1)[nH]c1nc3cc(-c4ccc5nc6c(nc5c4)[nH]c4ccccc46)ccc3nc12 | 0 |
CN(C)c1nc2no[nH]c-2nc1=Nc1ccccc1 | 0 |
c1ccc2nc3nc4c(nc3nc2c1)NON4 | 0 |
N=c1[nH]onc1-c1no[n+]([O-])c1-c1no[nH]c1=N | 0 |
Cc1ccccc1N=Nc1ccc(NN=C2CCCNC2=O)c(C)c1 | 0 |
N=c1[nH]onc1-c1noc(-c2no[nH]c2=N)[n+]1[O-] | 0 |
CCn1nc2c3c(ncn3C(C)(C)O2)c1=O | 0 |
CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O | 0 |
N#Cc1c(-c2ccc(Cl)cc2Cl)nc2[nH][nH]c(=S)n2c1=O | 0 |
C=CCC(C)CCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C | 0 |
O=C1Nc2ccccc2C1S(=O)(=O)c1ccccc1 | 0 |
CCSc1cc(C(=O)OC)c2n(c1=O)CCCC2 | 0 |
O=C1CCCN1C(=O)CS(=O)(=O)c1ccccc1 | 0 |
Cc1cc2c(c(=O)n1C)SCC2 | 0 |
COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(=O)n2c1CCCC2 | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)C[N+]12CCN(CC1)CC2.[Br-] | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)CSC#N | 0 |
CC(=O)Oc1cc2c(n(C)c1=O)-c1ccccc1C2 | 0 |
CC1(CC(=O)OC(C#C[Si](C)(C)C)Cc2ccccc2)OCCO1 | 0 |
Cc1ccc(S(=O)(=O)N2CCc3cc(O)c([N+](=O)[O-])cc32)cc1 | 0 |
Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1 | 0 |
COC(=O)C1(O)C(c2ccccc2)=NC2(C)CCCC21 | 0 |
COC(=O)C1(O)C(c2ccccc2)NC2(C)CCCC21 | 0 |
Cc1c(-c2ccccc2)nn2cc(-c3ccccc3)nnc12 | 0 |
COc1cnnc2c(C)c(-c3ccccc3)nn12 | 0 |
CC12CC3c4ccccc4CN1C3(c1ccccc1)OC2=O | 0 |
C1=CC2C(C3CN(c4ccccc4)N=C13)C1C3C4C=CC21C=CC43 | 0 |
COC(=O)CN1C(=O)C2(C(=O)OC)OC1(c1ccc([N+](=O)[O-])cc1)C1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
COC(=O)C12OC(C)(C(CC(=O)OC(C)(C)C)C1=O)C1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
C=C(CCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1CSCC)C(=O)OC | 0 |
CC(=O)Oc1cc2c(n(C)c1=O)CCC2 | 0 |
C=CCCC(=O)N1CCC(C(=O)OCC)C1=O | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)C1(C(=O)OCC)CCN(C(=O)c2ccccc2)C1=O | 0 |
CCOC(=O)C12OC(OCC)(CC1(OCC)OCC)C1(CC1)C2=O | 0 |
C=CCCCN(C(=O)c1ccccc1)c1ccc(C(=O)OC)o1 | 0 |
C=C(CC(=O)Nc1ccc(C(=O)OC)o1)C(=O)OC | 0 |
COC(=O)C1=C(c2ccccc2)c2ccccc2C(=O)N(C2CCCCC2)C=C1 | 0 |
COC(=O)C1=CN(C2CCCCC2)C2(c3ccccc3)c3ccccc3C(=O)OC(=O)C12 | 0 |
COC(=O)C1=CC2C(=O)c3ccccc3C1(c1ccccc1)N2C1CCCCC1 | 0 |
COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)c3ccccc3C(=O)C1N2C1CCCCC1 | 0 |
O=C1CCC2SC1CCC2=O | 0 |
Cc1ccc(S(=O)(=O)N2CC(O)(c3ccccc3)C2C)cc1 | 0 |
COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(C#N)C2C1 | 0 |
C=C=C(CC(CC(=C)Br)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1 | 0 |
COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(S(=O)(=O)c3ccccc3)C2C1 | 0 |
Cc1nnc(N)nc1CC=CC(Sc1ccc(Cl)cc1)c1ccccc1 | 1 |
Cc1nnc(N)nc1CC=CC(C)Sc1ccc(Cl)cc1 | 0 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1nnc(N2C(=O)C(=Cc3ccc(Cl)cc3)N=C2c2ccc(Cl)cc2)nc1C=Cc1ccc(N(C)C)cc1 | 1 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl | 0 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1c(O)ccc2ccccc12 | 0 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1cccs1 | 0 |
COc1cc(C=Cc2nc(NC(=S)Nc3ccccc3)nnc2C)cc(OC)c1OC | 0 |
Cc1nn2c(=N)cc(O)nc2nc1C=Cc1ccc(N(C)C)cc1 | 0 |
Cc1nnc(-n2c(O)cc(=O)n(-c3ccccc3)c2=S)nc1C=Cc1ccc(N(C)C)cc1 | 0 |
Cc1nnc(N)nc1C=Cc1ccc(Cl)cc1Cl | 0 |
Cc1nnc(N)nc1C=Cc1ccc(N(C)C)cc1 | 0 |
Cc1nnc(N)nc1C=Cc1cccs1 | 0 |
COc1cc(C=Cc2nc(N)nnc2C)cc(OC)c1OC | 0 |
Cc1nnc(N)nc1C=Cc1c(O)ccc2ccccc12 | 0 |
COc1cc(Nc2cnc3cc(F)c(F)cc3n2)cc(OC)c1OC | 0 |
COc1cc(Nc2cnc3cc(F)c(F)cc3n2)cc(OC)c1 | 0 |
COc1cc(Oc2nc3cc(F)c(F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
COc1cc(OC)cc(Oc2nc3cc(F)c(F)cc3nc2-c2ccccc2)c1 | 0 |
CCOC(=O)c1nc2cc(F)c(F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 | 0 |
O=C(O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1 | 0 |
CCOC(=O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1 | 1 |
O=C(O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1 | 0 |
C#CCN(Cc1ccc2nc(OC)c(OC)nc2c1)c1cc(OC)c(OC)c(OC)c1 | 0 |
COC1C(N(C)C)=C(c2ccccc2)C(=O)N2CCc3ccccc3C12 | 0 |
COC1(C2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C | 0 |
CCCCc1c(N(C)C)c(OC(C)=O)c(-c2cn(C)c3ccccc23)oc1=O | 0 |
CCCCC1=C(C(=O)N2CCOCC2)C2(OCCO2)C1Cl | 0 |
CCCCC1=C(C(=O)N2CCOCC2)C2(OCCO2)C1=O | 0 |
CC(=O)CC1=C(OC(C)C)C2(OCCO2)C1O | 0 |
C=C(C)CC1(O)C(=O)C(OCC)=C1OCC | 0 |
C=C(C)CC1(O[Si](C)(C)C)C(=O)C(OCC)=C1OCC | 0 |
C=C(C)CC1=C(OCC)C(OC)(OCC)C1=O | 0 |
CC(=O)C=C1C(=O)C(CC(C)C)=C1CC(C)C | 1 |
CC(C)OC1=C(CC2(C)OCCO2)C(=O)C12OCCO2 | 0 |
C=C(C)CC1=C(C(=S)NCCO[Si](C)(C)C(C)(C)C)C(OCC)(OCC)C1=O | 0 |
CC1(CC2=C(C(=O)NCCO[Si](C)(C)C(C)(C)C)C3(OCCO3)C2=O)OCCO1 | 0 |
CCN(CC)c1c(N(CC)CC)c(=O)c1=O | 0 |
O=C1C=C(C2=C(C3=CC(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 | 0 |
CC1=C(C)C(=O)C(C2=CC(=O)C=CC2=O)=C(C2=CC(=O)C=CC2=O)C1=O | 0 |
CC1=C(C)C(=O)C(C2=C(C3=CC(=O)C(C)=C(C)C3=O)C(=O)C(C)=C(C)C2=O)=CC1=O | 0 |
CC1=C(C)C(=O)C(C2=CC(=O)c3ccccc3C2=O)=C(C2=CC(=O)c3ccccc3C2=O)C1=O | 0 |
CC1=C(C)C(=O)C(C2=C(C3=CC(=O)C(C)=C(C)C3=O)C(=O)c3ccccc3C2=O)=CC1=O | 0 |
COc1cc(C2=C(c3cc(OC)c4ccccc4c3OC)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12 | 0 |
CCCCC1C=Cn2c(=O)oc3c(OC(C)C)c(OC(C)C)c(O)c1c32 | 0 |
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