PC-Compounds ::= { { id { id cid 54686339 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 24, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 42, 14, 23, 25, 10, 10, 11, 12, 14, 9, 23, 43, 25, 44, 26, 13, 18, 15, 31, 32, 17, 19, 16, 20, 33, 34, 17, 23, 21, 35, 22, 36, 37, 38, 39, 22, 40, 41, 25, 26, 27, 28, 29, 45, 30, 46, 30, 47, 48 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 107282, 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 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 115942, 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 }, { 41291, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 93252, 10, -4 }, { 121312, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 } }, y { { 25, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { -0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { -5347, 10, -4 }, { 15347, 10, -4 }, { -3, 10, 0 }, { -208, 10, -4 }, { 10208, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -11546, 10, -4 }, { 21546, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { -3329, 10, -4 }, { 13329, 10, -4 }, { 281, 10, -2 }, { 38, 10, -2 }, { 212, 10, -2 }, { 281, 10, -2 }, { 119, 10, -2 }, { 362, 10, -2 }, { 281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 11, 13, 13, 14, 16, 18, 19, 21, 24, 24, 26, 27, 28, 29 }, aid2 { 11, 14, 13, 18, 17, 19, 16, 17, 21, 22, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 746, 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 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 4 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060 80000000000000814000001E001C0800000C0CC1980432C0837242008902255253008200002522 023AA801086CCA08263AC8D59184718866C601C8D9C798C8208E00000000000200000000000000 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-N '-(2-nitrobenzoyl)-2-oxo-1-propyl-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-N '-[(2-nitrophenyl)-oxomethyl]-2-oxo-1-propyl-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-N'-(2-nitrobenzoyl)-2-oxo-1-propylqu inoline-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-N '-(2-nitrobenzoyl)-2-oxo-1-propylquinoline-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 "N '-(2-nitrophenyl)carbonyl-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carb ohydrazide" }, { 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 '-(2-nitrobenzoyl)-1-propyl-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/C20H18N4O6/c1-2-11-23-14-9-5-3-7-12(14)17(25)16(2 0(23)28)19(27)22-21-18(26)13-8-4-6-10-15(13)24(29)30/h3-10,25H,2,11H2,1H3,(H,2 1,26)(H,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UGLWEUBOAPQNJO-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 { 34, 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 "410.12263431" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H18N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.4" }, { 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)NNC(=O)C3=CC=CC=C3[N+](=O)[ O-])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)NNC(=O)C3=CC=CC=C3[N+](=O)[ O-])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 { 145, 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 "410.12263431" } }, count { heavy-atom 30, 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 } } }