smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccccc1C | 0 |
NC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(N)=O | 0 |
CC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)Nc1ccccc1C | 0 |
NC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(N)=O | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1C | 0 |
Cc1cccc(C)c1NC(=S)NC=C(C(N)=O)C(N)=O | 0 |
CC(=O)C(=Cn1c(=S)sc2ccccc21)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccccc1C | 0 |
NC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(N)=O | 0 |
NC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(N)=O | 0 |
CN(NC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)C1=C(Cl)C(=O)[N+](c2ccccc2)=CC1 | 0 |
N#CC(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O | 0 |
CCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OCC | 0 |
CCOC(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)OCC | 0 |
Br.CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OCC | 0 |
N#CC(C#N)=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21 | 0 |
Cl.O=C1Oc2ccccc2C(=O)C1=CNc1nc(-c2ccccc2)cs1 | 0 |
N#CC(C#N)=Cn1c(=S)[nH]c2ccccc21 | 0 |
CN(NC(=O)C(=Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccnc2cc(Cl)ccc12 | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(CC)cccc1CC)C(=O)OCC | 0 |
CN(NC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)c3ccccc3C2=O)cc1 | 0 |
CCOC(=O)C(=CNC(=S)c1ccncc1)C(=O)OCC | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1ncc(CC(=O)Nc2ccccc2C)s1 | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(N)=O | 0 |
CCOC(=O)C(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)OCC | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccccc1C | 0 |
CCN1CCN=C2c3cc(OC)ccc3Nc3c([N+](=O)[O-])ccc1c32 | 0 |
COc1ccc2c(c1)C1=NCCN(CCO)c3ccc([N+](=O)[O-])c(c31)N2 | 0 |
CCN(CC)CCN1CCN=C2c3cc(OC)ccc3Nc3c([N+](=O)[O-])ccc1c32 | 0 |
CCN1CCN=c2c3cc(OC)ccc3n3cnc4ccc1c2c43 | 0 |
COc1ccc2c(c1)c1c3c(ccc4ncn2c43)N(CCO)CCN=1 | 0 |
COc1ccc2c(c1)c1c3c(ccc4ncn2c43)N(CCN(C)C)CCN=1 | 0 |
CCN(CC)CCN1CCN=c2c3cc(OC)ccc3n3cnc4ccc1c2c43 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCN(C)C)c3c(=NCCN(C)C)c2c1 | 0 |
CCN(CC)CCN=c1c2cc(OC)ccc2[nH]c2c([N+](=O)[O-])ccc(NCCN(CC)CC)c12 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCCN(C)C)c3c(=NCCCN(C)C)c2c1 | 0 |
CCN(CC)CCCN=c1c2cc(OC)ccc2[nH]c2c([N+](=O)[O-])ccc(NCCCN(CC)CC)c12 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCN(C)C)c3c(=N)c2c1 | 0 |
CCN(CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(OC)cc3c(=N)c12 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCCN(C)C)c3c(=N)c2c1 | 0 |
CCN(CC)CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(OC)cc3c(=N)c12 | 0 |
CN(C)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | 0 |
CCN(CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | 0 |
CN(C)CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | 0 |
CCN(CC)CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | 0 |
COc1ccc2c(c1)C1=NCCN(CCN(C)C)c3ccc([N+](=O)[O-])c(c31)N2 | 0 |
Cc1nc2c(O)c3c(c(O)c2nc1C)C1C=CC3CC1 | 0 |
CN(C)CCCCN1CCc2c(n(C)c3ccccc23)C1=O.Cl | 0 |
CC1=C(c2ccccc2)NC(=S)C(C)C(c2ccccc2)=N1 | 0 |
CC1=C(c2ccc(C)cc2)NC(=S)C(C)C(c2ccc(C)cc2)=N1 | 0 |
C=C1C(O)CCC2(C)C3OC(C)(C)OC3C3=C(C)C(=O)CC4(OC(C)(C)OC4C12)C3(C)C | 0 |
NCCCNCCCCN1CC1 | 0 |
COC(=O)C1(Cc2cccc(Cl)c2)CCCCCCN1C(=O)c1ccccc1 | 0 |
COc1ccc(C(Nc2ccccc2)=C(CCl)c2ccccc2)cc1OC.Cl | 0 |
COc1ccc(C(CCl)=C(Nc2ccccc2)c2ccc(OC)c(OC)c2)cc1OC.Cl | 0 |
Fc1nc(-c2c3ccccc3c3sc4ccccc4n23)nc(N2CCOCCOCCOCCOCC2)n1 | 0 |
Cc1ccc(N2C(=O)C=C(C3=C(O)C(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1 | 0 |
Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1 | 0 |
COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)c2ccccc2)C1=N | 0 |
CC(=O)OCC1OC(SC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCOC(=O)Cc1nc(=O)c2cn(Cc3ccccc3)nc2[nH]1 | 0 |
CCOC(=O)Cn1c(C)nc2nn(Cc3ccccc3)cc2c1=O | 0 |
COc1ccc2oc3c(C)cc4c(OC)nnc(OC)c4c3c2c1 | 0 |
COc1nc(N)c(N=CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(=O)n1C | 0 |
COC1=NC(NC2OCC(O)C(O)C2O)=C(NC(C)=O)CN1C | 0 |
O=C(c1cccc(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2ccccc2)C3=O)c1)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O | 0 |
CCOP(=O)(OCC)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(P(=O)(OCC)OCC)c7cccc(P(=O)(OCC)OCC)c7c6)n(C)c5)n(C)c4)cn3C)cn2C)cc2c(P(=O)(OCC)OCC)cccc12 | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(P(=O)(O)O)c5cccc(P(=O)(O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(P(=O)(O)O)c3cccc(P(=O)(O)O)c3c2)n(C)c1.[NaH] | 1 |
CC(C)=CC(=O)N1CC(C)Cn2c(=S)[nH]c3cccc1c32 | 0 |
CC1CNc2cccc3[nH]c(=S)n(c23)C1 | 0 |
Fc1nc(Sc2ncnc3[nH]cnc23)nc(-c2c3ccccc3c3sc4ccccc4n23)n1 | 0 |
Cn1c(=O)oc2cc(C(=O)CSC(=S)N3CCCCCC3)ccc21 | 0 |
CC(=O)Nc1cc(Cl)cc(Cl)c1O | 0 |
CC(=O)NC1=CC(=O)C=C(Cl)C1=O | 0 |
CC(=O)NC1=CC(=O)c2cc(C)cc(O)c2C1=O | 0 |
COc1cc(C)cc2c1C(=O)C(NC(C)=O)=CC2=O | 0 |
CC(=O)OC1CC2C(=O)C(=O)C1(C)C2(C)C | 0 |
COc1cc(C=C(C)[N+](=O)[O-])cc(OC)c1 | 0 |
COc1cc(CC(C)=O)cc(OC)c1 | 0 |
COc1cc(CC(C)NC(C)c2ccccc2)cc(OC)c1 | 0 |
COc1cc(CC(C)NC(C)c2ccccc2)cc(OC)c1.Cl | 0 |
COC12C=CC(C=C1C#N)CC2.COC12C=CC(CC1)CC2=O | 0 |
COC12C=CC(CC1)C(C)(C)C2O | 0 |
COC12C=CC(CC1)C(C)(C)C2OS(C)(=O)=O | 0 |
O=S(=O)(c1ccccc1)C1(CCC2OCCO2)C=CC2(CC1)OCCO2 | 0 |
COC12C=CC(CC1)C(C)(C)C2=O | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2CC(=O)CC1C2(C)C | 0 |
Nc1cc(Cl)cc(Cl)c1O | 0 |
CC1=C(C)SC(=C2Sc3[nH+]c(O)nc(O)c3S2)S1.CCCC[N+](CCCC)(CCCC)CCCC | 0 |
CC1=C(C)SC(=C2Sc3c(n(C)c(=O)[nH]c3=O)S2)S1 | 0 |
CC1=C(C)SC(=C2Sc3c(n(C)c(=O)n(C)c3=O)S2)S1 | 0 |
CCCC[N+](CCCC)(CCCC)CCCC.Oc1nc(O)c2c([nH+]1)SC(=C1Sc3[nH+]c(O)nc(O)c3S1)S2 | 0 |
CC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl | 0 |
CN(C)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2c[nH]cn2)C(=O)[OH+]1.[Cl-] | 0 |
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