PC-Compounds ::= { { id { id cid 2347892 }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 6, 7, 10, 14, 16, 11, 7, 11, 13, 14, 8, 25, 26, 9, 9, 18, 20, 13, 17, 12, 15, 19, 15, 23, 27, 24, 28, 29, 19, 30, 21, 31, 32, 22, 33, 22, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 53364, 10, -4 }, { 83349, 10, -4 }, { 61391, 10, -4 }, { 4837, 10, -3 }, { 89895, 10, -4 }, { 50274, 10, -4 }, { 45274, 10, -4 }, { 40274, 10, -4 }, { 37183, 10, -4 }, { 75944, 10, -4 }, { 58311, 10, -4 }, { 64189, 10, -4 }, { 80012, 10, -4 }, { 91954, 10, -4 }, { 74134, 10, -4 }, { 82321, 10, -4 }, { 65999, 10, -4 }, { 33424, 10, -4 }, { 60121, 10, -4 }, { 27029, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 101089, 10, -4 }, { 90421, 10, -4 }, { 56338, 10, -4 }, { 49626, 10, -4 }, { 76656, 10, -4 }, { 76358, 10, -4 }, { 79613, 10, -4 }, { 63477, 10, -4 }, { 35408, 10, -4 }, { 53955, 10, -4 }, { 25182, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 }, { 98567, 10, -4 }, { 106753, 10, -4 }, { 103611, 10, -4 }, { 86786, 10, -4 }, { 95444, 10, -4 }, { 94057, 10, -4 } }, y { { 22336, 10, -4 }, { -23883, 10, -4 }, { 16472, 10, -4 }, { 7012, 10, -4 }, { -918, 10, -3 }, { 31846, 10, -4 }, { 16458, 10, -4 }, { 31846, 10, -4 }, { 22336, 10, -4 }, { -1725, 10, -3 }, { 702, 10, -3 }, { -107, 10, -3 }, { -8115, 10, -4 }, { -18905, 10, -4 }, { -25, 10, -4 }, { -3383, 10, -3 }, { -18296, 10, -4 }, { 39694, 10, -4 }, { -10205, 10, -4 }, { 20013, 10, -4 }, { 37607, 10, -4 }, { 277, 10, -2 }, { -22972, 10, -4 }, { -39694, 10, -4 }, { 33135, 10, -4 }, { 38012, 10, -4 }, { 5639, 10, -4 }, { -32131, 10, -4 }, { -39407, 10, -4 }, { -2396, 10, -3 }, { 45568, 10, -4 }, { -10854, 10, -4 }, { 14095, 10, -4 }, { 4223, 10, -3 }, { 26388, 10, -4 }, { -28636, 10, -4 }, { -25494, 10, -4 }, { -17308, 10, -4 }, { -44716, 10, -4 }, { -43329, 10, -4 }, { -34671, 10, -4 } }, style { annotation { aromatic, 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, 3, 4, 4, 5, 5, 8, 8, 9, 10, 10, 12, 12, 13, 17, 18, 20, 21 }, aid2 { 3, 7, 10, 14, 11, 7, 11, 13, 14, 9, 18, 20, 13, 17, 15, 19, 15, 19, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 471, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B8000000000000000000000000000000162C580003060 0000000016005801FC00001C00080000000C08C11F0433D0B70C1000A2032662640092802F2192 A01DD8203874988868A2C09991942008688802C8C8271080800E88000040001000201000008000 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1-ethyl-2-methyl-benzimidazol-5-yl)-5H-[1,2,4]triazolo[ 5,1-a]isoindole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1-ethyl-2-methyl-5-benzimidazolyl)-5H-[1,2,4]triazolo[5 ,1-a]isoindole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1-ethyl-2-methylbenzimidazol-5-yl)-5H-[1,2,4]tri azolo[5,1-a]isoindole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1-ethyl-2-methylbenzimidazol-5-yl)-5H-[1,2,4]triazolo[5 ,1-a]isoindole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1-ethyl-2-methyl-benzimidazol-5-yl)-5H-[1,2,4]triazolo[ 5,1-a]isoindole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1-ethyl-2-methyl-benzimidazol-5-yl)-5H-[1,2,4]triazol[5 ,1-a]isoindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17N5/c1-3-23-12(2)20-16-10-13(8-9-17(16)23)18 -21-19-15-7-5-4-6-14(15)11-24(19)22-18/h4-10H,3,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LKXRGCHIXZTUBX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.14839556" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H17N5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C(=NC2=C1C=CC(=C2)C3=NN4CC5=CC=CC=C5C4=N3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C(=NC2=C1C=CC(=C2)C3=NN4CC5=CC=CC=C5C4=N3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 485, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.14839556" } }, count { heavy-atom 24, 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 } } }