smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(NC(=O)CC(=O)N2N=C(N3c4ccccc4Sc4ccccc43)CC2c2ccccc2)cc1 | 0 |
Cc1cccc(NC(=O)CC(=O)N2N=C(N3c4ccccc4Sc4ccccc43)CC2c2ccccc2)c1 | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(N2c3ccccc3Sc3ccccc32)CC1c1ccccc1 | 0 |
O=C(CC(=O)N1N=C(N2c3ccccc3Sc3ccccc32)CC1c1ccccc1)Nc1ccccc1Cl | 0 |
NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC(=O)NN)cc2)cc1 | 0 |
Cc1oc(N)c(C#N)c1C | 0 |
N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1 | 0 |
Cc1oc2nc(N(C)C)nc(Cl)c2c1C | 0 |
Cc1oc2nc(N(C)C)nc(NN)c2c1C | 0 |
Cc1oc2nc(N(C)C)n3cnnc3c2c1C | 0 |
Cc1oc2nc(N(C)C)n3c(C)nnc3c2c1C | 0 |
Cc1oc2nc(N(C)C)n3nnnc3c2c1C | 0 |
CN(C)c1nc(Cl)c2c(-c3ccccc3)c(-c3ccccc3)oc2n1 | 0 |
CN(C)c1nc(NN)c2c(-c3ccccc3)c(-c3ccccc3)oc2n1 | 0 |
CN(C)c1nc2oc(-c3ccccc3)c(-c3ccccc3)c2c2nncn12 | 0 |
Cc1nnc2c3c(-c4ccccc4)c(-c4ccccc4)oc3nc(N(C)C)n12 | 0 |
CN(C)c1nc2oc(-c3ccccc3)c(-c3ccccc3)c2c2nnnn12 | 0 |
CCC1CC(O)C2C(O)C(O)CN2C1 | 0 |
CCCCC1CCN2CC(O)C(O)C2C1O | 0 |
Cc1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)ccc2O)c1 | 0 |
Cc1ccc(O)c(C(c2cc(C)ccc2O)c2cc([N+](=O)[O-])ccc2O)c1 | 0 |
CC(C)(C)c1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C(C)(C)C)ccc2O)c1 | 0 |
O=C1CC(c2ccsc2)n2cccc21 | 0 |
O=C1CC(c2cccc(Cl)c2)n2cccc21 | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1OC(=O)NC21 | 0 |
O=C1CC(c2cccc(Br)c2)n2cccc21 | 0 |
COc1cccc(C2CC(=O)c3cccn32)c1 | 0 |
O=C1CC(c2ccccc2)n2cccc21 | 0 |
COc1cc2c(c(OC)c1OC)C(=O)CC2N.Cl | 0 |
CC(=O)c1c(-c2ccccc2)c(-c2ccc(OCCN(C)C)cc2)n2ccccc12 | 0 |
Cc1c(-c2ccccc2)c(-c2ccc(OCCN(C)C)cc2)n2ccccc12 | 0 |
[N-]=[N+]=N[IH2]1OC(C(F)(F)F)(C(F)(F)F)c2ccccc21 | 0 |
[N-]=[N+]=N[IH2]1OC(=O)c2ccccc21 | 1 |
CCCC[IH2](O)OS(=O)(=O)c1ccc(C)cc1 | 0 |
COC(=O)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1Cl | 0 |
CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])ON=C1c2ccccc2-c2ccccc21 | 0 |
CC(CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 0 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5cc(C)ccc5[nH]4)CCC32)C1 | 0 |
COC(=O)CCCC(=O)C1=NN(c2ccc(Cl)cc2)Cc2ccccc2N1 | 0 |
COC(=O)CCCC(=O)C(=NNc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl | 0 |
COc1ccc(-c2nc(N3CCCC3)no2)cc1 | 0 |
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccncc1 | 0 |
CC1=C(C#N)C(=C(C#N)C#N)OC1(C)Cc1ccccc1 | 0 |
CN1N=C(c2ccccc2)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)N(C)N=C2c2ccccc2)C1=O | 0 |
Cl.O=C(CN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(CCO)CC1 | 0 |
CCOC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O | 0 |
CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCCCCCCCC)s2)s1 | 0 |
CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(-c4cc(CCCCCCCCCCCC)c(-c5ccc(-c6ccc(-c7sccc7CCCCCCCCCCCC)s6)s5)s4)cc3CCCCCCCCCCCC)s2)s1 | 0 |
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O | 0 |
CC(=O)[O-].COc1ccc(-[n+]2nc(S(=O)(=O)O)c(C=Cc3ccc(N(C)C)cc3)cc2C#N)cc1 | 0 |
COc1ccc(C(OCC2OC(n3ccc(Oc4c(F)c(F)c(F)c(F)c4F)nc3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1C1OC(CO)C(O)C1O | 0 |
COC(=O)C1(NC(=O)c2ccccc2)CC1C=O | 0 |
Nc1ccccc1-c1noc(=O)[nH]1 | 0 |
O=c1onc2c3ccccc3ncn12 | 0 |
CC(C=O)=NNc1cc(C)c2ccccc2n1 | 0 |
COc1ccc2nc(NN=CC(C)=NNc3cc(C)c4cc(OC)ccc4n3)cc(C)c2c1 | 0 |
COc1ccc2c(C)cc(NN=C(C)C=O)nc2c1 | 0 |
CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1ncsc1C2=O | 0 |
Oc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1O)C3)C2 | 0 |
CS[c-]1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1=O | 0 |
COc1ccc2[nH]cc(C(=O)C(=O)NC34CC5CC(CC(C5)C3)C4)c2c1 | 0 |
Cn1c(=O)c2c(nc3n(C)c(=O)c4ccccc4n23)n(C)c1=O | 0 |
Cn1c(=O)c2c(n(C)c1=O)n1c(=O)c3ccccc3nc1n2C | 0 |
N#Cc1c(NC(=O)C(F)(F)F)sc2c3c(=O)c4ccccc4c(=O)c=3oc3ccccc3c12 | 0 |
Cc1ccc2c(c1)C(C(=O)NC1C(=O)N3C1SC(C)(C)C3C(=O)O)OCCC2.[NaH] | 0 |
CCn1c(SCC(=O)NN=Cc2ccccc2)nc2ccccc2c1=O | 0 |
CCn1c(SCc2nnc(Nc3ccccc3)s2)nc2ccccc2c1=O | 0 |
CCCCCC1OC1(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | 0 |
O=c1oc2ccccc2c(O)c1Cc1ccccc1Cc1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1Cc1cccc(Cc2c(O)c3ccccc3oc2=O)c1 | 1 |
O=c1oc2ccccc2c(O)c1C(c1ccc2ccccc2c1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)Cc1ccccc1-2)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(OCc2ccccc2)cc1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(-c2ccccc2)cc1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(C=Cc2ccccc2)cc1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccco1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1cnc2ccccc2c1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C1c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21 | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O | 0 |
COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1O | 0 |
O=c1oc2ccccc2c(O)c1C(c1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1)c1c(O)c2ccccc2oc1=O | 1 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(C=Cc2ccccc2)cc1)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C(c1cccs1)c1c(O)c2ccccc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1C1c2ccccc2Oc2c1c(=O)oc1ccccc21 | 0 |
Cn1c(=O)c2c(=O)cc(N)[nH]c2n(C)c1=O | 0 |
Cn1c(Nc2ccccc2)c(C=Nc2ccccc2)c(=O)n(C)c1=O | 0 |
CCOC(=O)C=Cc1c(Cl)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O | 0 |
CCSc1cc(=O)n(C)c(=O)n1C | 0 |
COc1nc(O)cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | 0 |
COc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)n1C | 0 |
Cn1c(N)c(C=CC(=O)Oc2ccccc2)c(=O)n(C)c1=O | 0 |
Cn1c(N2CCCC2)c(C=O)c(=O)n(C)c1=O | 0 |
CN(C)C=Nc1cc(=O)n(C)c(=O)n1C | 0 |
CN(C)N=Cc1cn(C)c(=O)n(C)c1=O | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3c(=O)o2)cc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC(CC(=O)O)C(=O)O)cc1 | 0 |
O=C(Nc1ccccc1C(=O)NCc1ccccc1)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
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