PC-Compounds ::= { { id { id cid 70416998 }, 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 }, element { na, o, o, o, n, n, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 32, 11, 15, 7, 11, 14, 15, 18, 31, 8, 12, 10, 13, 10, 11, 15, 16, 24, 17, 25, 26, 27, 28, 17, 29, 30, 19, 20, 21, 33, 22, 34, 23, 35, 23, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 42153, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 57998, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 66659, 10, -4 }, { 75319, 10, -4 }, { 66659, 10, -4 }, { 83979, 10, -4 }, { 75319, 10, -4 }, { 83979, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 25818, 10, -4 }, { 32018, 10, -4 }, { 38218, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 57998, 10, -4 }, { 26648, 10, -4 }, { 75319, 10, -4 }, { 61289, 10, -4 }, { 89349, 10, -4 }, { 75319, 10, -4 }, { 89349, 10, -4 } }, y { { 0, 10, 0 }, { 71417, 10, -4 }, { 41417, 10, -4 }, { 71417, 10, -4 }, { 41417, 10, -4 }, { 56417, 10, -4 }, { 46417, 10, -4 }, { 56417, 10, -4 }, { 56417, 10, -4 }, { 61417, 10, -4 }, { 46417, 10, -4 }, { 4107, 10, -3 }, { 61763, 10, -4 }, { 31417, 10, -4 }, { 61417, 10, -4 }, { 46209, 10, -4 }, { 56625, 10, -4 }, { 61417, 10, -4 }, { 56417, 10, -4 }, { 71417, 10, -4 }, { 61417, 10, -4 }, { 76417, 10, -4 }, { 71417, 10, -4 }, { 34871, 10, -4 }, { 67963, 10, -4 }, { 31417, 10, -4 }, { 25217, 10, -4 }, { 31417, 10, -4 }, { 43088, 10, -4 }, { 59746, 10, -4 }, { 50217, 10, -4 }, { 74517, 10, -4 }, { 50217, 10, -4 }, { 74517, 10, -4 }, { 58317, 10, -4 }, { 82617, 10, -4 }, { 74517, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 12, 13, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 7, 11, 8, 12, 10, 13, 10, 11, 16, 17, 17, 19, 20, 21, 22, 23, 23 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 494, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B30200000000000000000000000000000000000003060 80000000000000814000001E00100800000C0C81980432C083C002008802255250008200002122 00088801086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000 040000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H14N2O3.Na/c1-19-13-10-6-5-9-12(13)15(20)14(17 (19)22)16(21)18-11-7-3-2-4-8-11;/h2-10,20H,1H3,(H,18,21);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PDMXQSWPCOHDAR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.09021159" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H14N2NaO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3)O.[Na]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 696, 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 "317.09021159" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }