PC-Compound ::= { id { id cid 54677162 }, 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, 49, 50, 51, 52, 53, 54, 55 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 55, 15, 16, 22, 48, 18, 26, 28, 27, 29, 23, 11, 12, 13, 17, 18, 44, 21, 23, 45, 14, 30, 31, 15, 32, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 42, 43, 19, 22, 23, 21, 22, 24, 25, 26, 46, 27, 47, 27, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, double, single, single, single, double, double, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 57755, 10, -4 }, { 6106, 10, -4 }, { 84048, 10, -4 }, { 66728, 10, -4 }, { 119349, 10, -4 }, { 119349, 10, -4 }, { 66728, 10, -4 }, { 23426, 10, -4 }, { 58067, 10, -4 }, { 84048, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 49407, 10, -4 }, { 66728, 10, -4 }, { 75388, 10, -4 }, { 92708, 10, -4 }, { 92708, 10, -4 }, { 84048, 10, -4 }, { 75388, 10, -4 }, { 101648, 10, -4 }, { 101648, 10, -4 }, { 110708, 10, -4 }, { 110708, 10, -4 }, { 119311, 10, -4 }, { 119311, 10, -4 }, { 28101, 10, -4 }, { 36072, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 44732, 10, -4 }, { 36762, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 45422, 10, -4 }, { 53392, 10, -4 }, { 58067, 10, -4 }, { 84048, 10, -4 }, { 101576, 10, -4 }, { 101576, 10, -4 }, { 89418, 10, -4 }, { 113111, 10, -4 }, { 119287, 10, -4 }, { 125511, 10, -4 }, { 125511, 10, -4 }, { 119287, 10, -4 }, { 113111, 10, -4 }, { 67755, 10, -4 } }, y { { 0, 10, 0 }, { 56615, 10, -4 }, { 31615, 10, -4 }, { 31615, 10, -4 }, { 41373, 10, -4 }, { 61856, 10, -4 }, { 61615, 10, -4 }, { 46615, 10, -4 }, { 46615, 10, -4 }, { 61615, 10, -4 }, { 41615, 10, -4 }, { 41615, 10, -4 }, { 56615, 10, -4 }, { 46615, 10, -4 }, { 46615, 10, -4 }, { 61615, 10, -4 }, { 41615, 10, -4 }, { 41615, 10, -4 }, { 46615, 10, -4 }, { 46615, 10, -4 }, { 56615, 10, -4 }, { 41615, 10, -4 }, { 56615, 10, -4 }, { 41268, 10, -4 }, { 61962, 10, -4 }, { 46407, 10, -4 }, { 56823, 10, -4 }, { 31373, 10, -4 }, { 71856, 10, -4 }, { 36865, 10, -4 }, { 36865, 10, -4 }, { 36865, 10, -4 }, { 36865, 10, -4 }, { 55538, 10, -4 }, { 62441, 10, -4 }, { 51364, 10, -4 }, { 51364, 10, -4 }, { 47692, 10, -4 }, { 40789, 10, -4 }, { 66364, 10, -4 }, { 66364, 10, -4 }, { 36865, 10, -4 }, { 36865, 10, -4 }, { 52815, 10, -4 }, { 67815, 10, -4 }, { 35069, 10, -4 }, { 68161, 10, -4 }, { 28515, 10, -4 }, { 31397, 10, -4 }, { 25174, 10, -4 }, { 3135, 10, -3 }, { 7188, 10, -3 }, { 78056, 10, -4 }, { 71832, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 19, 19, 20, 20, 20, 21, 24, 25, 26 }, aid2 { 21, 23, 22, 23, 21, 22, 24, 25, 26, 27, 27 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 605, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B38000400000000000000000000000000000000003C4080 000000000000810000001E00100800000C0CE1980632C683C00600880225525000820800212200 0088810EECC80F262ACCF09B87702A66D619DAF907F0F03F0E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-hydroxy-6,7-dimethoxy-N-(3-morpholinopropyl)-2-oxo-1H-quin oline-3-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-hydroxy-6,7-dimethoxy-N-[3-(4-morpholinyl)propyl]-2-oxo-1H -quinoline-3-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-hydroxy-6,7-dimethoxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1H- quinoline-3-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-N-(3-morpholin-4-ylpropyl)-4-oxidanyl-2-oxidan ylidene-1H-quinoline-3-carboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-hydroxy-2-keto-6,7-dimethoxy-N-(3-morpholinopropyl)-1H-qui noline-3-carboxamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H25N3O6.ClH/c1-26-14-10-12-13(11-15(14)27-2)21-1 9(25)16(17(12)23)18(24)20-4-3-5-22-6-8-28-9-7-22;/h10-11H,3-9H2,1-2H3,(H,20,24 )(H2,21,23,25);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MMOUKGVFFLRXKY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 427151013, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H26ClN3O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42787924, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCCCN3CCOCC3)O)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCCCN3CCOCC3)O)OC.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 427151013, 10, -6 } } }, count { heavy-atom 29, 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 29 } }