smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCCN(CCCC)C(=O)C(=O)C(C)C(=O)CC | 0 |
O=C1c2ccccc2C(=O)C12CCc1ccccc12 | 0 |
N=c1ccn(C2OC(COP(=O)(O)O)C(O)OC2O)c(=O)[nH]1.O=CO | 0 |
OCC1OC(Nc2cccc3c(O)ncnc23)C(O)C1O.[NaH] | 0 |
CC(C)(C)NC(=NO)c1ccccc1 | 0 |
N#Cc1snc2sc(=O)sc12 | 0 |
CC(=O)NNC(=N)c1nc2c(n3nc(C)nc13)CCCC2 | 0 |
CN1C(=O)C(=NN(c2ccccc2)c2ccccc2)c2ccccc21 | 0 |
O=C(CC1C(=O)Nc2ccccc2S1=O)Nc1ccc(Cl)cc1 | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CC1C(=O)Nc2ccccc2S1=O | 0 |
CCc1cccc(C)c1NC(=O)CC1C(=O)Nc2ccccc2S1=O | 0 |
CCOC(=O)C1=C(Nc2ccccc2)SCC1=O | 0 |
CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OCC1=O | 0 |
CCOC(=O)C1=C(NC(C)(C)C)OCC1=O | 0 |
Cc1ccc(NC(=O)CC2SC(=N)NC2=O)cc1C | 0 |
COc1ccc(NC(=O)CC2SC(Nc3ccccc3C)=NC2=O)c([N+](=O)[O-])c1 | 0 |
CCCCCCCCCCCc1n[nH]c(=N)o1 | 0 |
CCCCCCCCCCCCCCCCCc1n[nH]c(=N)o1 | 0 |
O=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2o1 | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
CCc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | 0 |
Cc1cccc(C)c1NC(=O)C1=NC(=S)NC(c2ccccc2)C1c1nc2ccccc2s1 | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(Cl)c1 | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | 0 |
CC(C)c1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1 | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NNC(=O)NN)C2=O)c1 | 0 |
NNC(=O)NN=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NNC(=O)NN)C1=O | 0 |
O=C1NC(=O)C(=Nc2cccc3c(O)nnc(O)c23)C(c2nc3ccccc3s2)C1=O | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=Nc2cccc3c(O)nnc(O)c23)C1=O | 0 |
Cc1ccc(C)c(N2CC(=NNC(=O)CC#N)C(c3nc4ccccc4s3)C(=O)C2=O)c1 | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4o3)C(=NN)C2=O)c1 | 0 |
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=Nc2cccc3c(O)nnc(O)c23)C1c1nc2ccccc2o1 | 0 |
Cc1cc(Cl)ccc1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | 0 |
CC(C)c1cccc2sc(NC(=O)C(=O)C(C#N)c3cccc4ccccc34)nc12 | 0 |
N#CCC(=O)NN=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2o1 | 0 |
CCOC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | 0 |
CCOc1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1 | 0 |
CCOC(=O)C1=C(Nc2ccc(Br)cc2)OCC1=O | 0 |
O=C(Cc1nc2ccccc2s1)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C1NC(=O)C(=O)C(c2nc3ccccc3s2)C1=O | 0 |
COc1ccc2nc(NC(=O)C(=O)CC(=O)c3ccc(Cl)cc3)sc2c1 | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4o3)C(=O)C2=O)c1 | 0 |
COC(=O)C1=NC(=S)NC(c2ccccc2)C1c1nc2ccccc2s1 | 0 |
O=C(Cc1nc2ccccc2o1)C(=O)Nc1ccccc1C(F)(F)F | 0 |
O=C(Nc1ccccc1-c1nn(C(=S)Nc2ccccc2)c(=S)n(C(=S)Nc2ccccc2)c1=O)C(F)(F)F | 0 |
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O | 0 |
Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCC2 | 0 |
CC(=O)OCc1c2ccccc2c(C)c2c1cc(F)c1ccccc12 | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Cl)c(Cl)c1)=C2Cl | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2Cl)cc1 | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Br)cc1)=C2Cl | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(F)cc1)=C2Cl | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1cc(OC)c(OC)c(OC)c1)=C2Cl | 0 |
CCOc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2Cl)cc1 | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Cl)cc1)=C2Cl | 0 |
O=S(=O)(NN=Cc1ccc(Cl)cc1Cl)c1ccccc1 | 0 |
O=S(=O)(NN=Cc1c(Cl)cccc1Cl)c1ccccc1 | 0 |
Cc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1 | 0 |
Cc1ccc(C=NNS(=O)(=O)c2ccccc2)c(C)c1 | 0 |
COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1 | 0 |
CCC(=NNS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
CC(=NNS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 | 0 |
O=S(=O)(NN=Cc1cccc(C=NNS(=O)(=O)c2ccccc2)c1)c1ccccc1 | 0 |
Cc1cc(C)c(C=NNS(=O)(=O)c2ccccc2)c(C)c1 | 0 |
COc1cc(=O)cc(Cl)c(Cl)c1Cl | 0 |
NC(CCSC(F)F)C(=O)O | 0 |
O=c1c2cccnc2ncn1CCN1CCCCC1 | 0 |
CN(C)CCn1cnc2ncccc2c1=O | 0 |
O=c1c2cccnc2ncn1CCN1CCOCC1 | 0 |
O=c1c2cccnc2ncn1CCN1CCCC1 | 0 |
CN(C)CCCn1cnc2ncccc2c1=O | 0 |
CCCCN(CCCC)CCCn1cnc2ncccc2c1=O | 0 |
O=c1c2cccnc2ncn1CCCN1CCOCC1 | 0 |
O=c1c2cccnc2ncn1CCCN1CCCC1 | 0 |
O=c1c2cccnc2ncn1CCCN1CCCCC1 | 0 |
Cc1ccc(SCC(=CCS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 | 0 |
CNC(=O)C(C)C1C(=O)C(=C(O)C=CC(C)C)C(=O)N1C1CCC(O)C(C)O1 | 0 |
CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C | 1 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C | 0 |
O=C(O)c1cc(=O)c2[nH]c3ccccc3c2s1 | 0 |
O=C(O)c1cc(=O)c2c([nH]c3ccccc32)s1 | 0 |
Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O | 0 |
Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O | 1 |
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O.[NaH] | 1 |
CC1=CC(=C(c2cccc(S(=O)(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O.[NaH] | 0 |
O=C1CCN2CCC(=O)c3cccc1c32 | 0 |
CCOC(=O)c1cc2c3c(c1)C(=O)C(C)CN3CC(C)C2=O | 0 |
Cc1cc2c3c(c1)C(=O)CCN3CCC2=O | 0 |
CC(=O)c1cc2c3c(c1)C(=O)CCN3CCC2=O | 0 |
CCOC(=O)c1cc2c3c(c1)C(=O)CCN3CCC2=O | 0 |
Cn1c(=N)n[n+]([O-])c2ccccc21 | 0 |
Cc1ccc2c(c1)nc(N)n[n+]2[O-] | 0 |
Cc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] | 0 |
Cl.Cn1c(=N)n[n+]([O-])c2ccccc21 | 0 |
CCN(CC(O)COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])C(C)=O | 0 |
CCN(CC(COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])OC(C)=O)C(C)=O | 0 |
CC(=O)Nc1ccc2nc(N)n[n+]([O-])c2c1 | 0 |
Nc1ccc2nc(N)n[n+]([O-])c2c1 | 0 |
O=C(Nc1ccc2nc(O)n[n+]([O-])c2c1)C(F)(F)F | 0 |
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