PC-Compounds ::= { { id { id cid 54676415 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 42, 10, 16, 22, 27, 7, 8, 10, 16, 20, 41, 9, 14, 12, 28, 29, 13, 15, 11, 13, 16, 17, 30, 31, 18, 32, 19, 33, 34, 35, 36, 19, 37, 38, 21, 39, 40, 22, 23, 24, 25, 43, 26, 44, 26, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 112651, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 } }, y { { 2595, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { -1905, 10, -3 }, { 1595, 10, -3 }, { -4397, 10, -4 }, { 16297, 10, -4 }, { 1595, 10, -3 }, { -2905, 10, -3 }, { 742, 10, -4 }, { 11158, 10, -4 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { -12973, 10, -4 }, { -19876, 10, -4 }, { -20127, 10, -4 }, { -13224, 10, -4 }, { -10596, 10, -4 }, { 22496, 10, -4 }, { -2905, 10, -3 }, { -3525, 10, -3 }, { -2905, 10, -3 }, { -2379, 10, -4 }, { 14279, 10, -4 }, { 207, 10, -2 }, { 207, 10, -2 }, { 475, 10, -3 }, { 2905, 10, -3 }, { 2215, 10, -3 }, { -1025, 10, -3 }, { 1405, 10, -3 }, { -215, 10, -3 }, { -1405, 10, -3 }, { -2025, 10, -3 }, { -1405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 9, 10, 11, 14, 15, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 7, 10, 9, 14, 13, 15, 11, 13, 18, 19, 19, 22, 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 { 589, 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 4 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 80000000000000814000001E00100800000C0CC1980632C683C006008802255250008208002122 000888810E6CC80C262ACCF19B84702866C611C8F90790C0200E00000000000A00000000000000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-propyl-quino line-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 "4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-propyl-3-qui nolinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-propy lquinoline-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 "4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-propylquinol ine-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-methoxyphenyl)methyl]-4-oxidanyl-2-oxidanylidene-1-p ropyl-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 "4-hydroxy-2-keto-N-o-anisyl-1-propyl-quinoline-3-carboxami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H22N2O4/c1-3-12-23-16-10-6-5-9-15(16)19(24)18( 21(23)26)20(25)22-13-14-8-4-7-11-17(14)27-2/h4-11,24H,3,12-13H2,1-2H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DZZGMQOARQMGIH-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 { 38, 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 "366.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=C3OC)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 { 789, 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 "366.15795719" } }, count { heavy-atom 27, 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 } } }