PC-Compounds ::= { { id { id cid 69343392 }, 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 }, element { o, o, o, n, n, 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, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 12, 43, 14, 16, 8, 14, 15, 9, 16, 32, 7, 9, 24, 25, 13, 26, 27, 10, 17, 28, 29, 12, 18, 12, 14, 16, 19, 30, 31, 22, 33, 34, 20, 35, 21, 36, 37, 38, 39, 21, 40, 41, 23, 42, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 107282, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 115942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 102607, 10, -4 }, { 94637, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 72641, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 41291, 10, -4 }, { 49951, 10, -4 }, { 6069, 10, -3 } }, y { { 2595, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { -4397, 10, -4 }, { 16297, 10, -4 }, { 1595, 10, -3 }, { 742, 10, -4 }, { 11158, 10, -4 }, { -1905, 10, -3 }, { -2905, 10, -3 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 207, 10, -2 }, { 207, 10, -2 }, { 207, 10, -2 }, { 207, 10, -2 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 475, 10, -3 }, { -12973, 10, -4 }, { -19876, 10, -4 }, { -10596, 10, -4 }, { 22496, 10, -4 }, { 10581, 10, -4 }, { 1905, 10, -3 }, { 21319, 10, -4 }, { -2379, 10, -4 }, { 14279, 10, -4 }, { -1595, 10, -3 }, { 2905, 10, -3 }, { -3215, 10, -3 }, { -3215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 10, 10, 11, 11, 17, 18, 20 }, aid2 { 8, 14, 10, 17, 12, 18, 12, 14, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 499, 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0CC1980432C083C002008802255250008200002122 00088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000 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 "1-allyl-4-hydroxy-2-oxo-N-pentyl-quinoline-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-2-oxo-N-pentyl-1-prop-2-enyl-3-quinolinecarboxam ide" }, { 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-2-oxo-N-pentyl-1-prop-2-enylquinoline-3-c arboxamide" }, { 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-2-oxo-N-pentyl-1-prop-2-enylquinoline-3-carboxam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxidanyl-2-oxidanylidene-N-pentyl-1-prop-2-enyl-quinolin e-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-allyl-N-amyl-4-hydroxy-2-keto-quinoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H22N2O3/c1-3-5-8-11-19-17(22)15-16(21)13-9-6-7 -10-14(13)20(12-4-2)18(15)23/h4,6-7,9-10,21H,2-3,5,8,11-12H2,1H3,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DTEXWGSWNFRZLT-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 { 39, 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 "314.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC=C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC=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 { 696, 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 "314.16304257" } }, count { heavy-atom 23, 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 } } }