PC-Compounds ::= { { id { id cid 54092187 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 22, 18, 23, 5, 20, 6, 20, 6, 38, 8, 12, 13, 10, 16, 11, 14, 15, 17, 20, 18, 25, 26, 14, 27, 15, 28, 29, 30, 19, 31, 21, 32, 21, 33, 34, 24, 35, 24, 36, 37 }, order { single, double, double, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 3732, 10, -3 }, { 81192, 10, -4 }, { 97372, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 80638, 10, -4 } }, y { { 9798, 10, -4 }, { -5202, 10, -4 }, { 10676, 10, -4 }, { 10676, 10, -4 }, { 20186, 10, -4 }, { 20186, 10, -4 }, { -5202, 10, -4 }, { -10202, 10, -4 }, { 4798, 10, -4 }, { -5202, 10, -4 }, { 9798, 10, -4 }, { 4798, 10, -4 }, { -10202, 10, -4 }, { 9798, 10, -4 }, { -5202, 10, -4 }, { -20202, 10, -4 }, { -10202, 10, -4 }, { 4798, 10, -4 }, { -25202, 10, -4 }, { 4798, 10, -4 }, { -20202, 10, -4 }, { 4798, 10, -4 }, { -10202, 10, -4 }, { -5202, 10, -4 }, { 14547, 10, -4 }, { 14547, 10, -4 }, { 7898, 10, -4 }, { -16402, 10, -4 }, { 15998, 10, -4 }, { -8302, 10, -4 }, { -23302, 10, -4 }, { -7102, 10, -4 }, { -31402, 10, -4 }, { -23302, 10, -4 }, { 7898, 10, -4 }, { -16402, 10, -4 }, { -8302, 10, -4 }, { 25202, 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, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 7, 7, 8, 8, 9, 9, 10, 12, 13, 16, 17, 19, 22, 23 }, aid2 { 18, 22, 18, 23, 5, 20, 6, 20, 6, 12, 13, 10, 16, 14, 15, 17, 14, 15, 19, 21, 21, 24, 24 } } } } } }, 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 { 378, 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 5 }, { 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 4 }, { 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 '00000371C07B80000000000000000000000000000001600000003C60 8000000000000001F400001C00180000000C00C11B043D90960A1000A2023267640082802B3102 A01DF8203864988828A2C0D951842408688002C888271080C00EC0000000001000008000000000 200000000000000000'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-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine" }, { 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-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine" }, { 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-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyr imidine" }, { 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-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine" }, { 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-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]py rimidine" }, { 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-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H14N6/c1-2-5-16(18-21-23-24-22-18)15(4-1)14-8- 6-13(7-9-14)12-17-19-10-3-11-20-17/h1-11H,12H2,(H,21,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MUQJLLWDJCDMNL-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.12799447" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H14N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.3" }, { 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=C(C(=C1)C2=CC=C(C=C2)CC3=NC=CC=N3)C4=NNN=N4" }, { 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=C(C(=C1)C2=CC=C(C=C2)CC3=NC=CC=N3)C4=NNN=N4" }, { 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 { 802, 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 "314.12799447" } }, 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 } } }