PC-Compounds ::= { { id { id cid 44460146 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 31, 17, 32, 6, 11, 14, 13, 14, 9, 19, 7, 20, 21, 8, 10, 9, 15, 12, 16, 22, 13, 23, 16, 17, 24, 18, 25, 26, 27, 28, 19, 29, 30 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, 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, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 56021, 10, -4 }, { 22522, 10, -4 }, { 47361, 10, -4 }, { 31534, 10, -4 }, { 73621, 10, -4 }, { 56021, 10, -4 }, { 56021, 10, -4 }, { 64682, 10, -4 }, { 64682, 10, -4 }, { 47361, 10, -4 }, { 46316, 10, -4 }, { 56021, 10, -4 }, { 36534, 10, -4 }, { 38226, 10, -4 }, { 73621, 10, -4 }, { 47361, 10, -4 }, { 32467, 10, -4 }, { 82682, 10, -4 }, { 82682, 10, -4 }, { 62127, 10, -4 }, { 58142, 10, -4 }, { 41992, 10, -4 }, { 50923, 10, -4 }, { 36937, 10, -4 }, { 73549, 10, -4 }, { 41992, 10, -4 }, { 38483, 10, -4 }, { 32034, 10, -4 }, { 88039, 10, -4 }, { 88039, 10, -4 }, { 50652, 10, -4 }, { 2, 10, 0 } }, y { { -34884, 10, -4 }, { 3232, 10, -3 }, { 10116, 10, -4 }, { 1348, 10, -3 }, { -25231, 10, -4 }, { 5115, 10, -4 }, { -4885, 10, -4 }, { -9885, 10, -4 }, { -19884, 10, -4 }, { -9885, 10, -4 }, { 20061, 10, -4 }, { -24884, 10, -4 }, { 2214, 10, -3 }, { 6048, 10, -4 }, { -4538, 10, -4 }, { -19884, 10, -4 }, { 31275, 10, -4 }, { -9676, 10, -4 }, { -20093, 10, -4 }, { 4039, 10, -4 }, { 10942, 10, -4 }, { -6785, 10, -4 }, { 24209, 10, -4 }, { -16, 10, -4 }, { 1662, 10, -4 }, { -22984, 10, -4 }, { 32775, 10, -4 }, { 3746, 10, -3 }, { -6556, 10, -4 }, { -23213, 10, -4 }, { -37984, 10, -4 }, { 37984, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 10, 11, 12, 15, 18 }, aid2 { 11, 14, 13, 14, 9, 19, 8, 10, 9, 15, 12, 16, 13, 16, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 302, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3 }, { 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 '00000371C07330000000000000000000000000000001600000003C40 00000000000000B1FC00001E00000800000C0CE19E063DD6F70C1200A0033467640482802D3172 A009D8203F7C988A7EE2D299939470086EC013D8D82790D0B20EA0000140001210004000028000 242000000000000000'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 "5-[[4-(hydroxymethyl)imidazol-1-yl]methyl]quinolin-8-ol" }, { 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 "5-[[4-(hydroxymethyl)-1-imidazolyl]methyl]-8-quinolinol" }, { 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 "5-[[4-(hydroxymethyl)imidazol-1-yl]methyl]quinolin-8-ol" }, { 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 "5-[[4-(hydroxymethyl)imidazol-1-yl]methyl]quinolin-8-ol" }, { 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 "5-[[4-(hydroxymethyl)imidazol-1-yl]methyl]quinolin-8-ol" }, { 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-[(4-methylolimidazol-1-yl)methyl]quinolin-8-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H13N3O2/c18-8-11-7-17(9-16-11)6-10-3-4-13(19)1 4-12(10)2-1-5-15-14/h1-5,7,9,18-19H,6,8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IDMVKUFXAQOMCG-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 { 7, 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 "255.100776666" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H13N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=CC(=C2N=C1)O)CN3C=C(N=C3)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=CC(=C2N=C1)O)CN3C=C(N=C3)CO" }, { 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 { 712, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.100776666" } }, count { heavy-atom 19, 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 } } }