PC-Compounds ::= { { id { id cid 67109393 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 20 }, aid2 { 3, 4, 13, 3, 5, 14, 21, 6, 8, 15, 15, 19, 16, 17, 19, 16, 20, 18, 20, 19, 25, 26, 15, 17, 16, 18, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { 60812, 10, -4 }, { 73704, 10, -4 }, { 63919, 10, -4 }, { 66648, 10, -4 }, { 81074, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 89705, 10, -4 }, { 3403, 10, -3 }, { 93602, 10, -4 }, { 79625, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 77755, 10, -4 }, { 5135, 10, -3 }, { 87697, 10, -4 }, { 4269, 10, -3 }, { 73719, 10, -4 }, { 3403, 10, -3 }, { 89567, 10, -4 }, { 59778, 10, -4 }, { 4269, 10, -3 }, { 67556, 10, -4 }, { 93228, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -6809, 10, -4 }, { 4759, 10, -4 }, { 2697, 10, -4 }, { -14856, 10, -4 }, { -1912, 10, -4 }, { -22903, 10, -4 }, { -24856, 10, -4 }, { 3021, 10, -4 }, { -9856, 10, -4 }, { 20827, 10, -4 }, { 31056, 10, -4 }, { -24856, 10, -4 }, { -9856, 10, -4 }, { 13837, 10, -4 }, { -19856, 10, -4 }, { 12757, 10, -4 }, { -4856, 10, -4 }, { 22986, 10, -4 }, { -19856, 10, -4 }, { 29976, 10, -4 }, { 7311, 10, -4 }, { 1344, 10, -4 }, { 23656, 10, -4 }, { 3498, 10, -3 }, { -21756, 10, -4 }, { -31056, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14 }, aid2 { 4, 13, 5, 14, 6, 8, 15, 15, 19, 16, 17, 19, 16, 20, 18, 20, 15, 17, 16, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 352, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '000003718073C000000000000000000000000000000162C000002C58 0000000000005801FE00001C00180000000808C117042DF0BE4A1000A2011667640080842F1112 A01570203874108048804048401404080800024000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N1-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidin e-1,5-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N1-(1-triazolo[4,5-d]pyrimidinyl)triazolo[4,5-d]pyrimidine -1,5-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-N-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]p yrimidine-1,5-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-N-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidi ne-1,5-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N1-([1,2,3]triazolo[4,5-d]pyrimidin-1-yl)-[1,2,3]triazolo[ 4,5-d]pyrimidine-1,5-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5-aminotriazolo[4,5-d]pyrimidin-1-yl)-(triazolo[4,5-d]pyr imidin-1-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C8H6N12/c9-8-11-2-5-7(13-8)15-17-20(5)18-19-4-1-1 0-3-12-6(4)14-16-19/h1-3,18H,(H2,9,11,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AFIKLPMCCAPOAS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -4, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.08383824" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C8H6N12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=C2C(=NC=N1)N=NN2NN3C4=CN=C(N=C4N=N3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=C2C(=NC=N1)N=NN2NN3C4=CN=C(N=C4N=N3)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 151, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.08383824" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }