PC-Compounds ::= { { id { id cid 68106786 }, 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, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 25, 25, 25 }, aid2 { 12, 13, 14, 15, 19, 25, 23, 24, 45, 24, 9, 10, 11, 17, 23, 41, 12, 26, 27, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 36, 37, 18, 19, 17, 18, 21, 20, 38, 20, 39, 22, 40, 23, 24, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 28718, 10, -4 }, { 37205, 10, -4 }, { 37205, 10, -4 }, { 89826, 10, -4 }, { 89826, 10, -4 }, { 98487, 10, -4 }, { 28641, 10, -4 }, { 72506, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 28602, 10, -4 }, { 37359, 10, -4 }, { 20038, 10, -4 }, { 37243, 10, -4 }, { 45846, 10, -4 }, { 63846, 10, -4 }, { 63846, 10, -4 }, { 54906, 10, -4 }, { 45846, 10, -4 }, { 54906, 10, -4 }, { 72506, 10, -4 }, { 81166, 10, -4 }, { 81166, 10, -4 }, { 89826, 10, -4 }, { 37243, 10, -4 }, { 39418, 10, -4 }, { 4343, 10, -3 }, { 13898, 10, -4 }, { 17857, 10, -4 }, { 22501, 10, -4 }, { 26459, 10, -4 }, { 4346, 10, -3 }, { 39502, 10, -4 }, { 1794, 10, -3 }, { 13929, 10, -4 }, { 43345, 10, -4 }, { 39386, 10, -4 }, { 54978, 10, -4 }, { 54978, 10, -4 }, { 72506, 10, -4 }, { 72506, 10, -4 }, { 31043, 10, -4 }, { 37267, 10, -4 }, { 43443, 10, -4 }, { 95196, 10, -4 } }, y { { 37758, 10, -4 }, { -7275, 10, -4 }, { -27758, 10, -4 }, { -27517, 10, -4 }, { 2483, 10, -4 }, { -12517, 10, -4 }, { 17758, 10, -4 }, { -27517, 10, -4 }, { 22725, 10, -4 }, { 22792, 10, -4 }, { 7758, 10, -4 }, { 32725, 10, -4 }, { 32791, 10, -4 }, { 2725, 10, -4 }, { -12308, 10, -4 }, { -12517, 10, -4 }, { -22517, 10, -4 }, { -717, 10, -3 }, { -22725, 10, -4 }, { -27863, 10, -4 }, { -7517, 10, -4 }, { -12517, 10, -4 }, { -22517, 10, -4 }, { -7517, 10, -4 }, { -37758, 10, -4 }, { 1689, 10, -3 }, { 23778, 10, -4 }, { 23892, 10, -4 }, { 16974, 10, -4 }, { 8858, 10, -4 }, { 194, 10, -3 }, { 31625, 10, -4 }, { 38542, 10, -4 }, { 38626, 10, -4 }, { 31738, 10, -4 }, { 1625, 10, -4 }, { 8543, 10, -4 }, { -97, 10, -3 }, { -34063, 10, -4 }, { -1317, 10, -4 }, { -33717, 10, -4 }, { -37782, 10, -4 }, { -43958, 10, -4 }, { -37734, 10, -4 }, { 5583, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 15, 15, 16, 16, 16, 17, 19, 21, 22 }, aid2 { 17, 23, 18, 19, 17, 18, 21, 20, 20, 22, 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 { 531, 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 7 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003C40 80000000000000810000001E00100800000C0CE1980632CE83C00600880225D258008208002122 000088010EECC80F262ECCB19B87782AE6F419DAF987B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-6-(2-morpholinoethoxy)-2-oxo-1H-quinoline-3-carb oxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-6-[2-(4-morpholinyl)ethoxy]-2-oxo-1H-quinoline-3 -carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-6-(2-morpholin-4-ylethoxy)-2-oxo-1H-quino line-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-6-(2-morpholin-4-ylethoxy)-2-oxo-1H-quinoline-3- carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-6-(2-morpholin-4-ylethoxy)-2-oxidanylidene-1H-qu inoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-keto-7-methoxy-6-(2-morpholinoethoxy)-1H-quinoline-3-car boxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H20N2O6/c1-23-14-10-13-11(8-12(17(21)22)16(20) 18-13)9-15(14)25-7-4-19-2-5-24-6-3-19/h8-10H,2-7H2,1H3,(H,18,20)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HFCFHQPGPMBLOT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -11, 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 "348.13213636" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H20N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C=C(C(=O)NC2=C1)C(=O)O)OCCN3CCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C=C(C(=O)NC2=C1)C(=O)O)OCCN3CCOCC3" }, { 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 { 973, 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 "348.13213636" } }, count { heavy-atom 25, 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 } } }