PC-Compounds ::= { { id { id cid 314836 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 3, 6, 18, 6, 7, 7, 8, 15, 9, 17, 8, 9, 10, 11, 12, 19, 13, 20, 14, 21, 16, 22, 15, 23, 24, 17, 25, 26 }, order { single, single, single, double, single, double, single, double, single, double, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25896, 10, -4 }, { 42077, 10, -4 }, { 28987, 10, -4 }, { 42647, 10, -4 }, { 5481, 10, -3 }, { 33987, 10, -4 }, { 38987, 10, -4 }, { 33987, 10, -4 }, { 44865, 10, -4 }, { 25326, 10, -4 }, { 40797, 10, -4 }, { 25326, 10, -4 }, { 46675, 10, -4 }, { 33987, 10, -4 }, { 42647, 10, -4 }, { 5662, 10, -3 }, { 60688, 10, -4 }, { 2, 10, 0 }, { 19957, 10, -4 }, { 34631, 10, -4 }, { 19957, 10, -4 }, { 44153, 10, -4 }, { 33987, 10, -4 }, { 48016, 10, -4 }, { 60264, 10, -4 }, { 66854, 10, -4 } }, y { { -526, 10, -4 }, { -526, 10, -4 }, { -10036, 10, -4 }, { 20352, 10, -4 }, { -17081, 10, -4 }, { 5352, 10, -4 }, { -10036, 10, -4 }, { 15352, 10, -4 }, { -18126, 10, -4 }, { 20352, 10, -4 }, { -27262, 10, -4 }, { 30352, 10, -4 }, { -35352, 10, -4 }, { 35352, 10, -4 }, { 30352, 10, -4 }, { -34307, 10, -4 }, { -25171, 10, -4 }, { 139, 10, -3 }, { 17252, 10, -4 }, { -2791, 10, -3 }, { 33452, 10, -4 }, { -41016, 10, -4 }, { 41552, 10, -4 }, { 33452, 10, -4 }, { -39323, 10, -4 }, { -24523, 10, -4 } }, style { annotation { 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, 9, 10, 11, 12, 13, 14, 16 }, aid2 { 3, 6, 6, 7, 7, 8, 15, 9, 17, 10, 11, 12, 13, 14, 16, 15, 17 } } } } } }, 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 { 247, 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 4 }, { 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 1 }, { 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 '00000371C07380000000000000000000000000000001600000002C58 0000000000000001F800001C00180000000808C117043D90966B1000A2013667640092802BB102 A01DF8203864988868E2C09991942008608802C8C8071000000000000000000000000000000000 000000000000000000'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-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine" }, { 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-[3-(2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine" }, { 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-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine" }, { 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-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine" }, { 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-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine" }, { 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-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H9N5/c1-3-7-13-9(5-1)11-15-12(17-16-11)10-6-2- 4-8-14-10/h1-8H,(H,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TUASFNZQWJGIHZ-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 { 12, 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 "223.08579531" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H9N5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "223.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C2=NC(=NN2)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C2=NC(=NN2)C3=CC=CC=N3" }, { 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 { 674, 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 "223.08579531" } }, count { heavy-atom 17, 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 } } }