PC-Compounds ::= { { id { id cid 54683802 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 47, 11, 16, 25, 28, 26, 29, 8, 11, 12, 15, 16, 38, 9, 17, 13, 18, 11, 13, 16, 20, 30, 31, 15, 19, 32, 33, 34, 35, 21, 36, 22, 37, 23, 24, 39, 40, 41, 22, 42, 43, 25, 44, 27, 45, 26, 27, 46, 48, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 52221, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 107282, 10, -4 }, { 93252, 10, -4 }, { 107282, 10, -4 }, { 41291, 10, -4 }, { 118403, 10, -4 }, { 124603, 10, -4 }, { 130803, 10, -4 }, { 130803, 10, -4 }, { 124603, 10, -4 }, { 118403, 10, -4 } }, y { { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { -15, 10, -1 }, { -0, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -15347, 10, -4 }, { 5347, 10, -4 }, { 5, 10, -1 }, { -3, 10, 0 }, { -10208, 10, -4 }, { 208, 10, -4 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 3, 10, 0 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -21546, 10, -4 }, { 11546, 10, -4 }, { -62, 10, -2 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 }, { -13329, 10, -4 }, { 3329, 10, -4 }, { -62, 10, -2 }, { 181, 10, -2 }, { 262, 10, -2 }, { 181, 10, -2 }, { -1, 10, 0 }, { -162, 10, -2 }, { -1, 10, 0 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 9, 10, 10, 17, 18, 19, 19, 21, 23, 24, 25, 26 }, aid2 { 8, 11, 9, 17, 13, 18, 11, 13, 21, 22, 23, 24, 22, 25, 27, 26, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 635, 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 5 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 80000000000000814000001E00100800000C0CC1980632C683C006008802255250008208002122 000888810EECC80D262ACCF19B84702A66D611CAF90790D0B20E20000100000240004000020000 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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy-2-oxo-q uinoline-3-carboxamide" }, { 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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy-2-oxo-3 -quinolinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy- 2-oxoquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy-2-oxoqu inoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-oxidanyl-2-oxid anylidene-quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-N-homoveratryl-4-hydroxy-2-keto-quinoline-3-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24N2O5/c1-4-24-16-8-6-5-7-15(16)20(25)19(22(2 4)27)21(26)23-12-11-14-9-10-17(28-2)18(13-14)29-3/h5-10,13,25H,4,11-12H2,1-3H3 ,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RQIWFRHFRNBTMP-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 { 37, 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 "396.16852187" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC(=C(C=C3)OC)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC(=C(C=C3)OC)OC)O" }, { 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 { 881, 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 "396.16852187" } }, 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 1, tautomers -1 } } }