smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C1C(C2CCCCC2)CCCC1(CO)CO | 0 |
C[Si](C)(C)CCCS(=O)(=O)O | 0 |
COc1cc(-c2cc(OC)c(O)c(OC)c2)cc(OC)c1O | 0 |
NC12CC3CC(CC(C3)C1)C2 | 0 |
CSc1nnc2c(=O)n(C)c(=O)n(C)c2n1 | 0 |
Nc1cc(=O)[nH]c(=S)n1-c1ccc(Cl)cc1 | 0 |
CN(N=NN(C)c1ccccc1)c1ccccc1 | 0 |
O=C1C(=Cc2ccc(O)c(O)c2)CCc2ccccc21 | 0 |
Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c(NNc2ccccc2)c1NNc1ccccc1 | 0 |
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C | 0 |
CC(=O)c1c(-c2ccc(O)cc2)oc2cc(O)ccc12 | 0 |
CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | 0 |
c1ccc(OCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=Cc1ccccc1OCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc([PH](CCOCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc([PH](CCCCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc([PH](CCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
BrCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc([PH](CCCCCCCCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=P1(N2CCCCC2)OCC2(CO1)COP(=O)(N1CCCCC1)OC2 | 0 |
O=P1(Cl)OCC2(CO1)COP(=O)(Cl)OC2 | 0 |
Oc1c(C(Nc2cccc3cccnc23)c2ccccc2)ccc2cccnc12 | 0 |
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(C1Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)N2 | 0 |
Nc1nc(N)c(N=Nc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)c(O)n1 | 0 |
O=S(=O)(O)CN(CS(=O)(=O)O)c1nc(N(CS(=O)(=O)O)CS(=O)(=O)O)nc(N(CS(=O)(=O)O)CS(=O)(=O)O)n1 | 0 |
CC(C)=CCCC(C)=CCOC(=O)N(c1ccccc1)c1ccccc1 | 0 |
O=C(O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O | 0 |
O=C1OC(=O)C2C1CC1C(=O)OC(=O)C12 | 0 |
O=C1CCCCCN1c1ccccn1 | 0 |
O=C(O)CCCO | 0 |
O=C1CCCN1CO | 0 |
O=S(=O)(O)CCCO | 0 |
Cc1cc(O)nc2[nH][nH]c(=O)c12 | 0 |
O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43 | 0 |
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 0 |
CCOC(=O)N(CCCCCCNC(c1ccccc1)S(=O)(=O)O)c1ccccc1 | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCCC2 | 0 |
O=C1C(=O)c2c(nc3ccccn23)-c2ccccc21 | 0 |
O=P1(NC2CCCC2)OCC2(CO1)COP(=O)(NC1CCCC1)OC2 | 0 |
CCC1SC(C)C(=O)NC1=O | 0 |
CCN1C(=O)C(=O)C(CC)(CC)C1=O | 0 |
CCN1C(=O)C(=O)OC1=C(c1ccccc1)c1ccccc1 | 0 |
OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1 | 0 |
O=C1NC2C(NC(=O)N2Cl)N1Cl | 0 |
CCN(CC)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
CCC1(CCO)C(=O)N=C(Nc2ccccc2)NC1=O | 0 |
CC(C)CCC1(CCSC#N)C(=O)NC(=O)NC1=O | 0 |
Cc1nc(N)nc2c1CCC(O)S2 | 0 |
CCC1(CC)SCC(=O)NC1=O | 0 |
CCCCC1(CCO)C(=O)NC(=S)NC1=O | 0 |
NC(=O)C(N)(c1ccccc1)c1ccccc1 | 0 |
N=C(N)SCC1OCOC1C1OCOC1CSC(=N)N | 0 |
CC(C)c1ccc(C(C(=O)O)=C(O)C(=O)O)cc1 | 0 |
N=C(NNC(=N)C(F)(F)F)C(F)(F)F | 0 |
NC(=S=O)C(F)(F)C(F)(F)C(F)(F)F | 1 |
CNC(=O)c1ccc(NC(=O)Nc2cccc(C3=NCCN3)c2)cc1NC(=O)Nc1cccc(C2=NCCN2)c1 | 1 |
C=C1C(=O)OC2C1CCC(C)C1C=CC(=O)C12C | 0 |
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12 | 0 |
C=C1C(=O)OC2C1CCC(C)C1(O)CCC(=O)C21C | 0 |
CC(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C | 0 |
C=C1C(=O)OC2C1CCC(C)C1CCC(=O)C12C | 0 |
CCC1(NC(=O)CN)C(=O)NC(=O)NC1=O | 0 |
CCNC(=N)Nc1ccccc1 | 0 |
N=C1C(=O)NC(=O)C1c1ccccc1 | 0 |
N=C1N(c2ccccc2)C(=O)CC(=O)N1c1ccccc1 | 0 |
CSc1nc(N)c2c(n1)N(C)C=NS2(=O)=O | 0 |
CNc1nc(SC)nc2c1S(=O)(O)=NC=N2 | 0 |
CN1CC2=C(NCNS2(=O)=O)N(C)C1 | 0 |
O=C(c1ccc([N+](=O)[O-])cc1)c1no[n+]([O-])c1C(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1nnc2ccccc2c1O | 0 |
CCC1(c2ccccc2)OCC(=O)NC1=O | 0 |
CC(C)(C)c1ccc(C2(Br)C(=O)NC(=O)C2=O)cc1 | 0 |
O=C1CS(=O)(=O)C2(CCCCC2)C(=O)N1 | 0 |
Nc1ccccc1-c1cc[nH]n1 | 0 |
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 0 |
CC(C)c1oc2ccccc2c1C(=O)c1ccc(O)cc1 | 0 |
CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O | 0 |
CN(CC1=C(O)C(=O)C(CN(C)Cc2c(O)ccc3ccccc23)=C(O)C1=O)Cc1c(O)ccc2ccccc12 | 0 |
O=C1NCN(C2CCCCC2)CN1 | 0 |
Cc1c(S(=O)c2cc(C(C)(C)C)c(O)c(CN3CCCC3)c2C)cc(C(C)(C)C)c(O)c1CN1CCCC1 | 0 |
O=C(O)CSC(=S)N1CCCC1 | 0 |
O=C(O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] | 0 |
O=S(=O)(SS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
O=S(=O)(SSS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)SSSSS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
COc1ccccc1S(=O)(=O)Sc1ccccc1[N+](=O)[O-] | 0 |
O=S(=O)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 | 0 |
O=S(=O)(SC(Cl)(Cl)Cl)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)SC(Cl)(Cl)Cl)c2)c1 | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccc(Cl)cc1 | 1 |
CC(C)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | 0 |
O=[N+]([O-])c1ccccc1SS(=O)(=O)c1ccc(Cl)cc1 | 0 |
Cc1ccc2c(ccc(C=Cc3ccc(O)c4ncccc34)[n+]2C)c1 | 0 |
CCOc1ccc2c(ccc(C=Cc3ccc(O)c4ncccc34)[n+]2C)c1 | 0 |
Cn1cnc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21 | 0 |
Cn1cnc2[nH]c(=O)n(O)c(=O)c21 | 0 |
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1C | 0 |
C1CCN(CCCSSCCCN2CCCCC2)CC1 | 0 |
O=C1OCC2Cc3sccc3C(c3ccccc3)=C12 | 0 |
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