smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN1CC=C(c2cccn2C)CC1.O=C(O)C(=O)O | CI | 0 |
CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C1=CCN(C)CC1 | CI | 0 |
O=C1CCCNn2c(nc3ncccc3c2=O)N1 | CI | 0 |
O=C1CCCn2c(nc3ccccc32)N1 | CI | 0 |
CC1=Nc2nc3ccccc3n2C(C)(C)C1 | CI | 0 |
c1ccc(C2=Nc3nc4ccccc4n3C(c3ccccc3)C2)cc1 | CI | 0 |
CC1CC(c2ccccc2)Nc2nc3ccccc3n21 | CI | 0 |
O=C1CC(c2ccccc2)n2c(nc3ccccc32)N1 | CI | 0 |
Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1C1=NCCN1 | CI | 0 |
Cc1c(-c2ccccc2)nn(C2=NCCN2)c1O | CI | 0 |
Cc1nn(C2=NCCN2)c(O)c1Cc1ccccc1 | CI | 0 |
Cc1nn(C2=NCCN2)c(O)c1C | CI | 0 |
CN1CC2CN(Cc3ccccc3)CCN2c2cccnc21 | CI | 0 |
CN1C(=O)C2C(=O)N(Cc3ccccc3)CC(=O)N2c2cccnc21 | CI | 0 |
OC1C(Cn2nnc(-c3ccccc3)c2-c2ccccc2)OCOC(Cn2nnc(-c3ccccc3)c2-c2ccccc2)C1O | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3OCCOCCOc3c4cccc3Cc3cccc5c3OCCOCCOc3ccccc3CN(S(=O)(=O)c3ccc(C)cc3)CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3OCCOCCOc3c(cccc3C4)Cc3cccc(c3OCCOCCOc3ccccc3C2)C5)cc1 | CI | 0 |
CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2ncccn2)CC1 | CI | 0 |
CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2ccccc2)CC1 | CI | 0 |
CC1(C)SC(CN)NC1C(=O)OC(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1c2ccccc2C(=O)C23OC12C(O)C1OC1C31Oc2cccc3cccc(c23)O1 | CI | 0 |
Cc1ccc2c(C=Cc3ccc(N(C)C)cc3)ccc(C(C)C)cc1-2 | CI | 0 |
COc1ccc2nc(NC(=O)C(C#N)=Cc3ccccc3)sc2c1 | CI | 0 |
N#CC(=Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)o1 | CI | 0 |
ONC1=Nc2ccccc2OCc2cc(Br)c(Br)cc2COc2ccccc2N=C1NO | CI | 0 |
O=[N+]([O-])c1ccc(-c2csc3nc(-c4ccccc4)nn23)cc1 | CI | 0 |
OC1(c2ccccc2)CSc2ncnn21 | CM | 1 |
Cc1n[nH]c(=O)n1N=CCCC=Nn1c(C)n[nH]c1=O | CI | 0 |
NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(CCCCNC(=O)NCCCCC(NC(=O)C(N)Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O.[NaH] | CI | 0 |
NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O.[NaH] | CI | 0 |
NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O.[NaH] | CI | 0 |
O=S(=O)(O)C(=Nc1cccc(Cc2ccccc2)c1)Nc1cccc(Cc2ccccc2)c1 | CI | 0 |
O=C(Nc1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)c1)c1cccc(C(=O)Nc2cc(C(=O)Nc3cccc(S(=O)(=O)O)c3)cc(C(=O)Nc3cccc(S(=O)(=O)O)c3)c2)c1.[NaH] | CM | 1 |
CC1=[O+][Co-4]23(NCC[N+]2(CCCl)CCCl)([O+]=C(C)[C-]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[O+]=C(C)[C-](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=[O+]3.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
C[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O)Cc1ccc([N+](=O)[O-])cc1.[Cl-] | CI | 0 |
Cc1ccc(S(=O)(=O)NC(CCC(=O)NNc2ccccc2)C(=O)NNc2ccccc2)cc1 | CI | 0 |
CC(=O)OC1C(OCc2cc(=O)oc3c4c(c5c(c23)OC(C)(C)CC5)OC(C)C(C)C4O)OC(CO)C(O)C1O | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(OC(=O)c1ccc(Br)cc1)C4OC(=O)c1ccc(Br)cc1)OC(C)C(C)C3OC(=O)c1ccc(Br)cc1 | CI | 0 |
COC(=O)C1COC(C(C)(C)C)N1C(=O)N1C=CC(=O)CC1C | CI | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2cc3ccccc3cc21 | CI | 0 |
CC(=O)[O-].Cc1c2c(c(C)c3c[n+](C)ccc13)Oc1ccccc1O2 | CI | 0 |
N#CC1(C#N)NC(c2cccnc2)C(C#N)(C#N)NC1c1cccnc1 | CI | 0 |
O=C(NCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | CI | 0 |
O=C(NC1CCC(CC2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)CC1)c1cc(O)c(O)c(O)c1 | CI | 0 |
O=C(NCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | CI | 0 |
Cc1ccc(O)c(C(c2ccc(C(c3cc(C)ccc3O)c3cc(C)ccc3O)cc2)c2cc(C)ccc2O)c1 | CI | 0 |
Cc1ccc(O)c(C(c2cccc(C(c3cc(C)ccc3O)c3cc(C)ccc3O)c2)c2cc(C)ccc2O)c1 | CI | 0 |
COc1cc(-c2cc(-c3ccccc3)nc(-c3c(OC)ccc4c(C)cc(=O)oc34)c2)cc(OC)c1OC | CI | 0 |
COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)cc(-c3cc4ccccc4oc3=O)n2)cc1 | CI | 0 |
CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(C)CC3(c4ccccc4)N(c4ccc([N+](=O)[O-])cc4)N=C(C(=O)OCC)N3c3ccccc3N12 | CI | 0 |
CCOC(=O)C1=NN(c2ccc(C)cc2)C2(c3ccccc3)C=C(c3ccccc3)N(C)CCN12 | CI | 0 |
CC1=C(C#N)C2C(=C(N)Oc3ccccc32)C(=N)N1 | CI | 0 |
COC(=O)C1=C(N)C2=C(N)Oc3ccccc3C2CC1=C(C#N)C#N | CI | 0 |
CC(=O)OC1=c2ccccc2=C(O)C2C1C=NN2C(C)=O | CI | 0 |
O=c1c2cnccc2cc2c3ccccc3ccn12 | CI | 0 |
CCOC(=O)c1cnccc1CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 | CI | 0 |
Cl.O=C(C=Cc1cc2ccccc2o1)N1CCN(c2ccccn2)CC1 | CI | 0 |
COc1ccc(C2(C3c4cc(OC)c(OC)cc4CCN3C)SCCCS2)cc1O | CI | 0 |
COC(=O)C1(C#N)C(C)(C)N=C(c2ccccc2)C12CCCCC2 | CI | 0 |
Cn1cc(-c2ccc(CCOC3CCCCO3)cc2)c2c(C#N)cccc21 | CI | 0 |
O=C1NCCN1N=Cc1c(Cl)n(-c2ccccc2)c2ccccc12 | CI | 0 |
COP(=O)(OC)C1=c2c(C)noc2=C2C=COC2C1=O | CI | 0 |
CCOC(=O)CC1C2(C=CC13OCC(C)(C)CO3)CO2 | CI | 0 |
O=c1cc(N2CCOCC2)n2c(ccc3ccccc32)n1 | CI | 0 |
O=c1cc(N2CCNCC2)nc2ccccn12 | CI | 0 |
CCOC(=O)N1CCN(c2nc(C)n(-c3ccccc3)c(=S)c2C#N)CC1 | CI | 0 |
N#CC1=C(N2CCOCC2)CCC1 | CI | 0 |
NC1N=C(c2ccc(Cl)cc2)C2=C(N1)c1ccccc1CC2 | CI | 0 |
S=C1NC2=C(COc3ccccc32)C(c2ccc(Cl)cc2)N1 | CI | 0 |
Clc1ccc(C2NN=C3c4ccccc4OCC32)cc1 | CI | 0 |
C1=Nc2ccc(cc2)-c2ccc(cc2)N=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | CI | 0 |
C1=Nc2ccc(cc2)N=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | CI | 0 |
C1=NCCNCCN=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | CI | 0 |
Br.Cc1cn2cc(-c3cccs3)nc2s1 | CI | 0 |
Cc1ccc(S(=O)(=O)n2ccc(-c3ccc4ccn(S(=O)(=O)c5ccc(C)cc5)c4c3)c2)cc1 | CI | 0 |
O=C1C2=C(CC3=C(C2)CS(=O)(=O)C3)C(=O)C2=C1CC1=C(C2)CS(=O)(=O)C1 | CI | 0 |
CN(C)CC1CN(C(=O)Nc2ccccc2)C(=N)O1 | CI | 0 |
CN(C)CC1CN=C(NC(=O)Nc2ccccc2)O1 | CI | 0 |
C1COCCOP2(N3CC3)=NP(N3CC3)(=NP(N3CC3)(N3CC3)=N2)OCCOCCO1 | CI | 0 |
CC1=C2C3=C(C)C(=O)C(C)(C)CCC3(C)C2(C)CCC(C)(C)C1=O | CI | 0 |
Cc1ccc(C2=NOC(=O)C3CCCCC23)cc1 | CI | 0 |
COC(Cc1cc(C(O)(c2ccc(C(C)(C)C)cc2)c2cc(CC(OC)(c3cc(C(OC)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c(C)cc3C)c3cc(C(OC)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c(C)cc3C)c(C)cc2C)c(C)cc1C)(c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C)cc1C)c1cc(C(OC)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C)cc1C | CI | 0 |
COC(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(C(O)(c2cc(C(OC)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c(C)cc2C)c2cc(C(OC)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c(C)cc2C)c(C)cc1C | CI | 0 |
O=C1Cc2c(-c3ccccc3)cc(-c3ccc4ccccc4c3)nc2-c2ccccc2N1 | CI | 0 |
O=C1Cc2c(-c3cccs3)cc(-c3ccccc3)nc2-c2ccccc2N1 | CI | 0 |
O=C1CC2(CCC(O)(c3cccc4ccccc34)C(C(=O)c3cccc4ccccc34)C2)C(=O)c2ccccc2N1 | CI | 0 |
O=C1CC2(CCC(O)(c3ccc4ccccc4c3)C(C(=O)c3ccc4ccccc4c3)C2)C(=O)c2ccccc2N1 | CI | 0 |
O=C1CC2(CCC(O)(c3ccco3)C(C(=O)c3ccco3)C2)C(=O)c2ccccc2N1 | CI | 0 |
O=C1CC2(CCC(O)(c3cccs3)C(C(=O)c3cccs3)C2)C(=O)c2ccccc2N1 | CI | 0 |
O=C(c1ccccc1)n1[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O | CI | 0 |
CCc1n[nH]c(=O)n1N1C(=O)C2CCCCC2C1=O | CI | 0 |
Cc1n[nH]c(=O)n1N1C(=O)CCCC1=O | CI | 0 |
CC1(C)Oc2ccc3c(=O)cc(-c4cccs4)oc3c2C1C(=O)O | CI | 0 |
CC1(C)Oc2ccc3c(=O)c(-c4ccccc4)c(-c4ccccc4)oc3c2C1C(=O)O | CI | 0 |
CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2C1C(=O)O | CI | 0 |
N[Pt-2](N)([n+]1ccsc1)[n+]1ccsc1.O=[N+]([O-])[O-] | CI | 0 |
[Cl-].c1c[n+]([Pt-2]2([n+]3ccsc3)NCCN2)cs1 | CI | 0 |
Cn1cc[n+]([Pt-2]([n+]2ccn(C)c2)([n+]2ccn(C)c2)[n+]2ccn(C)c2)c1.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
Cn1cc[n+]([Pt-2]23[n+]4ccccc4-c4cccc([n+]42)-c2cccc[n+]23)c1.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
Cn1cc[n+]([Pt-2]2([n+]3ccn(C)c3)[n+]3ccccc3-c3cccc[n+]32)c1.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
Cn1cc[n+]([Pt-2]2([n+]3ccn(C)c3)NCCN2)c1.[Cl-] | CI | 0 |
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