PC-Compounds ::= { { id { id cid 54747715 }, 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, 56 }, element { cl, 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, h, h }, charge { { aid 1, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 21, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 20, 50, 25, 27, 26, 28, 22, 10, 11, 13, 29, 14, 17, 43, 21, 22, 47, 12, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 16, 41, 42, 44, 45, 46, 18, 20, 22, 20, 21, 23, 24, 25, 48, 26, 49, 26, 51, 52, 53, 54, 55, 56 }, order { double, single, single, 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, 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, 56 }, conformers { { x { { 64199, 10, -4 }, { 58783, 10, -4 }, { 41463, 10, -4 }, { 6161, 10, -4 }, { 6161, 10, -4 }, { 58783, 10, -4 }, { 93424, 10, -4 }, { 67443, 10, -4 }, { 41463, 10, -4 }, { 102084, 10, -4 }, { 84764, 10, -4 }, { 110745, 10, -4 }, { 98424, 10, -4 }, { 76104, 10, -4 }, { 119405, 10, -4 }, { 128065, 10, -4 }, { 58783, 10, -4 }, { 50123, 10, -4 }, { 32802, 10, -4 }, { 41463, 10, -4 }, { 32802, 10, -4 }, { 50123, 10, -4 }, { 23863, 10, -4 }, { 23863, 10, -4 }, { 14802, 10, -4 }, { 14802, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 90324, 10, -4 }, { 10607, 10, -3 }, { 98099, 10, -4 }, { 80779, 10, -4 }, { 88749, 10, -4 }, { 106759, 10, -4 }, { 11473, 10, -3 }, { 93055, 10, -4 }, { 101524, 10, -4 }, { 103794, 10, -4 }, { 80089, 10, -4 }, { 72118, 10, -4 }, { 12339, 10, -3 }, { 11542, 10, -3 }, { 67443, 10, -4 }, { 124965, 10, -4 }, { 133435, 10, -4 }, { 131165, 10, -4 }, { 41463, 10, -4 }, { 23935, 10, -4 }, { 23935, 10, -4 }, { 36093, 10, -4 }, { 124, 10, -2 }, { 6224, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6224, 10, -4 }, { 124, 10, -2 } }, y { { 0, 10, 0 }, { 71627, 10, -4 }, { 71627, 10, -4 }, { 61869, 10, -4 }, { 41386, 10, -4 }, { 41627, 10, -4 }, { 61627, 10, -4 }, { 56627, 10, -4 }, { 41627, 10, -4 }, { 66627, 10, -4 }, { 56627, 10, -4 }, { 61627, 10, -4 }, { 52967, 10, -4 }, { 61627, 10, -4 }, { 66627, 10, -4 }, { 61627, 10, -4 }, { 61627, 10, -4 }, { 56627, 10, -4 }, { 56627, 10, -4 }, { 61627, 10, -4 }, { 46627, 10, -4 }, { 46627, 10, -4 }, { 61974, 10, -4 }, { 41281, 10, -4 }, { 56835, 10, -4 }, { 46419, 10, -4 }, { 71869, 10, -4 }, { 31386, 10, -4 }, { 66997, 10, -4 }, { 71377, 10, -4 }, { 71377, 10, -4 }, { 51878, 10, -4 }, { 51878, 10, -4 }, { 56878, 10, -4 }, { 56878, 10, -4 }, { 49867, 10, -4 }, { 47598, 10, -4 }, { 56067, 10, -4 }, { 66377, 10, -4 }, { 66377, 10, -4 }, { 71377, 10, -4 }, { 71377, 10, -4 }, { 50427, 10, -4 }, { 56258, 10, -4 }, { 58527, 10, -4 }, { 66997, 10, -4 }, { 35427, 10, -4 }, { 68173, 10, -4 }, { 35081, 10, -4 }, { 74727, 10, -4 }, { 71845, 10, -4 }, { 78069, 10, -4 }, { 71892, 10, -4 }, { 31362, 10, -4 }, { 25186, 10, -4 }, { 3141, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 18, 18, 19, 19, 19, 21, 23, 24, 25 }, aid2 { 21, 22, 20, 22, 20, 21, 23, 24, 25, 26, 26 } } } } } }, 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 { 566, 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 6 }, { 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 4 }, { 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 9 }, { 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 00000000000000810000001E00100800000C0CC1980632C683C006008802255250008208002122 000088810EECC80D662ACCF09B94702A66D619CAF907F0F03F0E20400102000240004080020400 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 "butyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-ca rbonyl)amino]ethyl]-methyl-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 "butyl-[2-[[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl )-oxomethyl]amino]ethyl]-methylammonium;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoli ne-3-carbonyl)amino]ethyl]-methylazanium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-ca rbonyl)amino]ethyl]-methylazanium;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl-[2-[(6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-1H-qui nolin-3-yl)carbonylamino]ethyl]-methyl-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 "butyl-[2-[(4-hydroxy-2-keto-6,7-dimethoxy-1H-quinoline-3-c arbonyl)amino]ethyl]-methyl-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/C19H27N3O5.ClH/c1-5-6-8-22(2)9-7-20-18(24)16-17(2 3)12-10-14(26-3)15(27-4)11-13(12)21-19(16)25;/h10-11H,5-9H2,1-4H3,(H,20,24)(H2 ,21,23,25);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BLARCMGWJKLPPA-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 "413.1717487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28ClN3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[NH+](C)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[NH+](C)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[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 { 101, 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 "413.1717487" } }, count { heavy-atom 28, 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 } } }