smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(O)C1CC(C(=O)O)SS1 | 0 |
Oc1cc2c(Cl)cccc2nn1 | 0 |
Oc1cc2ccc(Cl)cc2nn1 | 0 |
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 | 0 |
CC(C)OP(=O)(CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)OC(C)C | 0 |
CC(=O)C12OC(C)(c3ccco3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C | 0 |
CC(C=NNC(=N)N[N+](=O)[O-])=NNC(=N)N[N+](=O)[O-] | 1 |
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.N=C(N)SC(c1ccccc1)C(O)c1ccccc1 | 0 |
Cn1c(N)c(Br)c(=O)n(C)c1=O | 0 |
CCOC(=O)C(=O)NNc1cc(=O)n(C)c(=O)n1C | 0 |
Cn1c(=O)c2c(=O)c(=O)[nH][nH]c2n(C)c1=O | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)C1CCC(C(=O)Nc2ccc(C3=NCCN3)cc2)CC1 | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1Cl | 1 |
CSc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1 | 0 |
CCOP(=O)(C=C(Cl)c1ccccc1)OCC | 0 |
CCOP(=O)(C=Cc1ccccc1)OCC | 0 |
Nc1nc(N)c(Br)c(Nc2ccc(Cl)c(Cl)c2)n1 | 1 |
N=C(N)NN=Cc1ccc(C2CCNCC2)cc1 | 0 |
CNc1ncnc2nc(C)c(C)nc12 | 0 |
Nc1c(C(=O)Nc2ccc(C3=NCCN3)cc2)cccc1C(=O)Nc1ccc(C2=NCCN2)cc1 | 0 |
O=C(Nc1ccc(OCC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(OCC3=NCCN3)cc2)cc1 | 0 |
O=C(Nc1ccc(CC2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(CC3=NCCCN3)cc2)cc1 | 0 |
Cc1cccc(NP2(=O)NCCCN2)c1 | 0 |
CCOC(=O)C(CO)NC(=O)C1(NC(C)=O)CCCC1 | 0 |
COC(=O)c1ccccc1NC(c1ccccn1)c1ccc2cccnc2c1O | 0 |
Oc1ccccc1C(Nc1nc2ccccc2s1)c1ccc2cccnc2c1O | 0 |
CN(C)CCC(O)(Cc1ccccc1)c1cccc(Cl)c1 | 0 |
CCN(CC)CC(C)C(O)(c1ccc(Cl)cc1)C1CCCCC1 | 0 |
OC(CCN1CCOCC1)(c1cccc(Cl)c1)C1CCCCC1 | 0 |
CC(CN1CCCC1)C(O)(Cc1ccccc1)c1ccc(Cl)cc1 | 0 |
CCC1(N)COC(c2ccccc2)OC1 | 0 |
Cc1ccc(N2CN(c3ccc(C)cc3)CC(C)(N)C2)cc1 | 0 |
O=C(c1ccc(OC(=O)c2ccccc2O)cc1)c1ccc(OC(=O)c2ccccc2O)cc1 | 0 |
C=CCc1ccccc1OP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1 | 0 |
O=C(N1CCCC1)C1(c2cccc(Cl)c2)CCNCC1 | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C2CCC1N2C | 0 |
C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | 0 |
Cc1nc(N)nc(O)c1CCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 0 |
CN1C2CCC1C(C(=O)O)C(O)C2.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1cc2c(cc1OC)C13CCN4CC5CCOC6CC(=O)N2C1C6C5CC43 | 0 |
N=C(N)CCNC(=O)C1CCC(=N)N1.O=S(=O)(O)O | 0 |
CCNC(=Nc1cccc(C2=NCCN2)c1)c1ccc(C(=Nc2cccc(C3=NCCN3)c2)NCC)cc1 | 1 |
O=C(O)N=NC(=O)O | 0 |
CC(=O)Nc1ncc(Sc2ccc([N+](=O)[O-])cc2)s1 | 0 |
c1ccc2c(c1)Nc1ccccc1O2 | 0 |
Cc1ccccc1NC1(C#N)CCN(Cc2ccccc2)CC1 | 0 |
N#CC1C(=N)Cc2ccccc2-c2ccccc21 | 0 |
ON=C(C1CC1)C1CC1 | 0 |
C[N+]1([O-])CCOCC1 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1c1nccs1 | 0 |
NC(=S)NN=C(C1CC1)C1CC1 | 0 |
O=C(CCc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1 | 1 |
CN(C)c1nc(N)nc(Nc2ccc(Br)cc2)c1N=O | 0 |
COc1ccc(NC(=S)NN=C2C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 | 0 |
Cc1cc(C)nc(NC(=N)NCCc2ccccc2)n1 | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cc([N+](=O)[O-])ccc2O)cc1 | 0 |
O=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O | 0 |
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC | 0 |
CC(=O)C1=C(O)C(N)C2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)C2(O)C1=O.CCCCCCCCCCCCOS(=O)(=O)O | 0 |
O=NN1CN2CN(C1)CN(N=O)C2 | 0 |
O=P1(Cc2ccccc2)OC2CC(Cl)CC(C2)O1 | 0 |
CN(C)CCCNC(=N)N.O=S(=O)(O)O | 0 |
O=c1c2ccccc2nnn1N1CCOCC1 | 0 |
OCCOCC#CCOCCO | 0 |
CC(=O)Nc1ccc2oc(=O)ccc2c1 | 0 |
COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O | 0 |
c1ccc2cc3c(cc2c1)Cn1c-3nc2ccccc21 | 0 |
O=C(O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 | 0 |
Cc1nc(O)nc(O)c1N(CCF)CCCl | 0 |
COc1ccc(=O)n(C)n1 | 0 |
NC(=O)NCCSC1CCCCC1O | 0 |
NC(=O)NCCSC1(SCCNC(N)=O)CCCCC1 | 0 |
CC(=O)OC1CC2OC3C=C(C)CCC3(C)C1(C)C21CO1 | 0 |
CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CCCCC4(C)C3CCC21C | 0 |
CCCCCCCCCCCCC(C(=O)O)C(=O)O | 0 |
CCCCCCCCCCCCCCC(C(=O)O)C(=O)O | 0 |
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O | 0 |
CCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O | 0 |
C(=C(c1ccccc1)c1ccccc1)N1CCOCC1 | 0 |
O=C(CN1CCCCC1)c1ccc(CCc2ccc(C(=O)CN3CCCCC3)cc2)cc1 | 0 |
CC(CNNC(=N)N)NNC(=N)N.O=S(=O)(O)O | 0 |
CNc1nc(N)c(N=O)c(Nc2ccc(Br)cc2)n1 | 0 |
CC1=NC(C)(CO)CO1 | 0 |
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O | 0 |
NC(=S)NN=CC(F)(F)F | 0 |
CC(C=NNc1ccc([N+](=O)[O-])cn1)=NNc1ccc([N+](=O)[O-])cn1 | 0 |
CCN(CC)CCOc1ccc(S(=O)(=O)c2ccc(OCCN(CC)CC)cc2)cc1 | 0 |
CCC(=C(CC)c1ccc(OCCCN2CCCCC2C)cc1)c1ccc(OCCCN2CCCCC2C)cc1 | 0 |
CC12C(=O)OCC1C1CCC2C1 | 0 |
CCCCCCCCCCNP(=S)(NCCCCCCCCCC)c1ccccc1 | 0 |
S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1 | 0 |
CCOc1ccc(-c2coc3cc(C)c(OCC)c(C)c3c2=O)cc1 | 0 |
C1OC1CN1CCN(CC2CO2)CC1 | 0 |
O=C1OCC(Cl)O1 | 0 |
N#CNC(=N)Nc1ccc(Cl)cc1 | 0 |
O=CNC(CSSCC(NC=O)C(=O)O)C(=O)O | 0 |
N#CCN1CCCCCC1 | 0 |
CC(CC(C)C)=NNc1nc(C)cc(O)n1 | 0 |
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12 | 0 |
CCCCC(C=O)(C=C=C(C)C)CC | 0 |
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