PC-Compounds ::= { { id { id cid 54747648 }, 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, 46, 47, 48 }, element { cl, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 19, 19, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 41, 19, 42, 23, 25, 24, 26, 18, 20, 11, 13, 29, 30, 12, 18, 35, 16, 20, 38, 12, 27, 28, 31, 32, 19, 33, 34, 16, 17, 21, 17, 18, 20, 22, 36, 37, 23, 39, 24, 40, 24, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, 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, 46, 47, 48 }, conformers { { x { { 59867, 10, -4 }, { 41463, 10, -4 }, { 119405, 10, -4 }, { 6161, 10, -4 }, { 6161, 10, -4 }, { 58783, 10, -4 }, { 58783, 10, -4 }, { 93424, 10, -4 }, { 67443, 10, -4 }, { 41463, 10, -4 }, { 84764, 10, -4 }, { 76104, 10, -4 }, { 102084, 10, -4 }, { 32802, 10, -4 }, { 50123, 10, -4 }, { 32802, 10, -4 }, { 41463, 10, -4 }, { 58783, 10, -4 }, { 110745, 10, -4 }, { 50123, 10, -4 }, { 23863, 10, -4 }, { 23863, 10, -4 }, { 14802, 10, -4 }, { 14802, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 80779, 10, -4 }, { 88749, 10, -4 }, { 96524, 10, -4 }, { 90324, 10, -4 }, { 80089, 10, -4 }, { 72118, 10, -4 }, { 10607, 10, -3 }, { 98099, 10, -4 }, { 67443, 10, -4 }, { 106759, 10, -4 }, { 11473, 10, -3 }, { 41463, 10, -4 }, { 23935, 10, -4 }, { 23935, 10, -4 }, { 36093, 10, -4 }, { 124774, 10, -4 }, { 124, 10, -2 }, { 6224, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6224, 10, -4 }, { 124, 10, -2 } }, y { { 0, 10, 0 }, { 71642, 10, -4 }, { 66642, 10, -4 }, { 61883, 10, -4 }, { 414, 10, -2 }, { 71642, 10, -4 }, { 41642, 10, -4 }, { 61642, 10, -4 }, { 56642, 10, -4 }, { 41642, 10, -4 }, { 56642, 10, -4 }, { 61642, 10, -4 }, { 66642, 10, -4 }, { 56642, 10, -4 }, { 56642, 10, -4 }, { 46642, 10, -4 }, { 61642, 10, -4 }, { 61642, 10, -4 }, { 61642, 10, -4 }, { 46642, 10, -4 }, { 61988, 10, -4 }, { 41295, 10, -4 }, { 5685, 10, -3 }, { 46433, 10, -4 }, { 71883, 10, -4 }, { 314, 10, -2 }, { 51892, 10, -4 }, { 51892, 10, -4 }, { 56272, 10, -4 }, { 67011, 10, -4 }, { 66391, 10, -4 }, { 66391, 10, -4 }, { 71391, 10, -4 }, { 71391, 10, -4 }, { 50442, 10, -4 }, { 56892, 10, -4 }, { 56892, 10, -4 }, { 35442, 10, -4 }, { 68188, 10, -4 }, { 35095, 10, -4 }, { 74742, 10, -4 }, { 63542, 10, -4 }, { 71859, 10, -4 }, { 78083, 10, -4 }, { 71907, 10, -4 }, { 31376, 10, -4 }, { 252, 10, -2 }, { 31424, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 14, 14, 15, 15, 16, 21, 22, 23 }, aid2 { 16, 20, 16, 17, 21, 17, 20, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 524, 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 5 }, { 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 8 }, { 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 '00000371E07B38000400000000000000000000000000000000003040 00000000000000810000001E00100800000C0CE1980632C682C006008802255250008208002122 000088810EECC80F762ACCF09B94702A66D619DAF907F0F03F0E20400102000240004080020400 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 "2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl) amino]ethyl-(2-hydroxyethyl)ammonium;chloride" }, { 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 "2-[[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-oxome thyl]amino]ethyl-(2-hydroxyethyl)ammonium;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-ca rbonyl)amino]ethyl-(2-hydroxyethyl)azanium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl) amino]ethyl-(2-hydroxyethyl)azanium;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-1H-quinolin-3 -yl)carbonylamino]ethyl-(2-hydroxyethyl)azanium;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxyethyl-[2-[(4-hydroxy-2-keto-6,7-dimethoxy-1H-quin oline-3-carbonyl)amino]ethyl]ammonium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H21N3O6.ClH/c1-24-11-7-9-10(8-12(11)25-2)19-16 (23)13(14(9)21)15(22)18-4-3-17-5-6-20;/h7-8,17,20H,3-6H2,1-2H3,(H,18,22)(H2,19 ,21,23);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WVCVESQENHZLML-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 "387.1197131" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22ClN3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.8" }, { 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(=C1)C(=C(C(=O)N2)C(=O)NCC[NH2+]CCO)O)OC.[Cl-]" }, { 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(=C1)C(=C(C(=O)N2)C(=O)NCC[NH2+]CCO)O)OC.[Cl-]" }, { 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 { 134, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.1197131" } }, count { heavy-atom 26, 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 } } }