PC-Compounds ::= { { id { id cid 54679960 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 35, 12, 16, 22, 8, 12, 15, 7, 16, 34, 22, 36, 9, 13, 11, 14, 11, 12, 16, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33, 21, 22, 23, 21, 24, 26, 37, 25, 38, 25, 39, 40, 41, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 124603, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 93252, 10, -4 }, { 121312, 10, -4 }, { 107282, 10, -4 }, { 121503, 10, -4 }, { 129972, 10, -4 }, { 127703, 10, -4 } }, y { { 175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -12847, 10, -4 }, { 7847, 10, -4 }, { -225, 10, -2 }, { 75, 10, -2 }, { -7708, 10, -4 }, { 2708, 10, -4 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -19046, 10, -4 }, { 14046, 10, -4 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 }, { -10829, 10, -4 }, { 5829, 10, -4 }, { -37, 10, -2 }, { 206, 10, -2 }, { 137, 10, -2 }, { -37, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 287, 10, -2 }, { -2869, 10, -4 }, { -6, 10, -2 }, { 7869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 9, 10, 10, 13, 14, 17, 19, 19, 20, 20, 23, 24 }, aid2 { 8, 12, 9, 13, 11, 14, 11, 12, 17, 18, 18, 21, 23, 21, 24, 25, 25 } } } } } }, 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 { 63, 10, 1 } }, { 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 3 }, { 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 2 }, { 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 80000000000000814000001E00180800000C0C81980432C0836202008802255250008200002522 021AA801086CC808263AC8D59184710866C601C8D98798C8608E00000200000200000000040000 040000000000000000'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-1-methyl-N '-(3-methylbenzoyl)-2-oxo-quinoline-3-carbohydrazide" }, { 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-1-methyl-N '-[(3-methylphenyl)-oxomethyl]-2-oxo-3-quinolinecarbohydrazide" }, { 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-1-methyl-N'-(3-methylbenzoyl)-2-oxoq uinoline-3-carbohydrazide" }, { 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-1-methyl-N '-(3-methylbenzoyl)-2-oxoquinoline-3-carbohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-N '-(3-methylphenyl)carbonyl-4-oxidanyl-2-oxidanylidene-quinoline-3-carbohydrazi de" }, { 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-1-methyl-N '-m-toluoyl-quinoline-3-carbohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H17N3O4/c1-11-6-5-7-12(10-11)17(24)20-21-18(25 )15-16(23)13-8-3-4-9-14(13)22(2)19(15)26/h3-10,23H,1-2H3,(H,20,24)(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VXOPKODTVDTKHL-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.12190603" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H17N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)C(=O)NNC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)C(=O)NNC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)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 { 987, 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 "351.12190603" } }, 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 1, tautomers -1 } } }