PC-Compounds ::= { { id { id cid 2161 }, 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 }, element { o, o, o, o, n, n, 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, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 19, 19, 20, 20 }, aid2 { 11, 18, 14, 22, 36, 22, 18, 21, 21, 34, 35, 8, 15, 16, 23, 10, 12, 10, 11, 14, 24, 17, 17, 25, 14, 18, 19, 26, 27, 28, 29, 30, 31, 32, 20, 33, 21, 22 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 99243, 10, -4 }, { 107961, 10, -4 }, { 8158, 10, -3 }, { 99282, 10, -4 }, { 2868, 10, -3 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 8158, 10, -3 }, { 90641, 10, -4 }, { 90641, 10, -4 }, { 99282, 10, -4 }, { 23322, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 46453, 10, -4 }, { 81509, 10, -4 }, { 99258, 10, -4 }, { 104663, 10, -4 }, { 104601, 10, -4 } }, y { { -1346, 10, -3 }, { 1654, 10, -3 }, { 16781, 10, -4 }, { 1815, 10, -4 }, { -13807, 10, -4 }, { -13702, 10, -4 }, { 6781, 10, -4 }, { 1748, 10, -4 }, { 154, 10, -3 }, { 6886, 10, -4 }, { -846, 10, -3 }, { -8668, 10, -4 }, { 154, 10, -3 }, { 654, 10, -3 }, { 1815, 10, -4 }, { 16781, 10, -4 }, { -13807, 10, -4 }, { -846, 10, -3 }, { 6886, 10, -4 }, { 1748, 10, -4 }, { -8668, 10, -4 }, { 6781, 10, -4 }, { 9902, 10, -4 }, { 13086, 10, -4 }, { -11789, 10, -4 }, { 7196, 10, -4 }, { -1265, 10, -4 }, { -3567, 10, -4 }, { 16757, 10, -4 }, { 22981, 10, -4 }, { 16805, 10, -4 }, { -20006, 10, -4 }, { 13086, 10, -4 }, { -19902, 10, -4 }, { -10622, 10, -4 }, { 19902, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 9, 9, 9, 11, 12, 13, 13, 13, 19, 20 }, aid2 { 11, 18, 18, 21, 10, 12, 10, 11, 14, 17, 17, 14, 18, 19, 20, 21 } } } } } }, 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 { 467, 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 6 }, { 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 2 }, { 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 '00000371C07B38000000000000000000000000000000000000003C48 80000000000000B1C000001E00100800000D04819A0033BE92481600A802A2F26C008288292520 20089821264CD88C26FEC4B59B8E79E8E6E013C8F9E798FFFAAEA0000200000800004000040000 100000000000000000'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-amino-7-isopropyl-5-oxo-chromeno[2,3-b]pyridine-3-carbox ylic acid" }, { 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-amino-5-oxo-7-propan-2-yl-3-[1]benzopyrano[2,3-b]pyridin ecarboxylic acid" }, { 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-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carbo xylic acid" }, { 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-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carbo xylic acid" }, { 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-azanyl-5-oxidanylidene-7-propan-2-yl-chromeno[2,3-b]pyri dine-3-carboxylic acid" }, { 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-amino-7-isopropyl-5-keto-chromeno[2,3-b]pyridine-3-carbo xylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16 (20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SGRYPYWGNKJSDL-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 { 31, 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 "298.09535693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H14N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.29" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 2161" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "298.09535693" } }, count { heavy-atom 22, 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 } } }