PC-Compounds ::= { { id { id cid 3242687 }, 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, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 12, 10, 13, 20, 25, 7, 8, 10, 13, 15, 35, 9, 26, 27, 11, 14, 13, 28, 29, 12, 16, 30, 31, 18, 32, 17, 33, 34, 19, 36, 20, 21, 19, 37, 38, 22, 23, 39, 24, 40, 24, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 29132, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 } }, y { { 39827, 10, -4 }, { 19827, 10, -4 }, { -10173, 10, -4 }, { -10173, 10, -4 }, { 19827, 10, -4 }, { -10173, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { 4827, 10, -4 }, { 24827, 10, -4 }, { 34827, 10, -4 }, { 34827, 10, -4 }, { -5173, 10, -4 }, { 1948, 10, -3 }, { -20173, 10, -4 }, { 40173, 10, -4 }, { -25173, 10, -4 }, { 24618, 10, -4 }, { 35035, 10, -4 }, { -20173, 10, -4 }, { -35173, 10, -4 }, { -25173, 10, -4 }, { -40173, 10, -4 }, { -35173, 10, -4 }, { -5173, 10, -4 }, { 10903, 10, -4 }, { 4001, 10, -4 }, { 375, 10, -3 }, { 10653, 10, -4 }, { 3375, 10, -3 }, { 40653, 10, -4 }, { 1328, 10, -3 }, { -19097, 10, -4 }, { -25999, 10, -4 }, { -7073, 10, -4 }, { 46373, 10, -4 }, { 21498, 10, -4 }, { 38156, 10, -4 }, { -38273, 10, -4 }, { -22073, 10, -4 }, { -46373, 10, -4 }, { -38273, 10, -4 }, { -10543, 10, -4 }, { -2073, 10, -4 }, { 196, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 14, 16, 17, 17, 18, 20, 21, 22, 23 }, aid2 { 11, 14, 16, 18, 19, 20, 21, 19, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 47, 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 1 }, { 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 '00000371E07B38000000000000000000000000000000000000003C60 80000000000000B14000001E00100000000C0CE1980632C683C004008802255250028208002122 000888814F6C880E262AC4F19F873828E6D611D8E80790C0200E00000000000810000000000000 102000000000000000'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-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)p ropanamide" }, { 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-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)p ropanamide" }, { 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-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin -4-yl)propanamide" }, { 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-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)p ropanamide" }, { 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]-3-(3-oxidanylidene-1,4-benzoxa zin-4-yl)propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-keto-1,4-benzoxazin-4-yl)-N-o-anisyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H20N2O4/c1-24-16-8-4-2-6-14(16)12-20-18(22)10- 11-21-15-7-3-5-9-17(15)25-13-19(21)23/h2-9H,10-13H2,1H3,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HLDOUHBVEWTMNU-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 { 18, 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 "340.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1CNC(=O)CCN2C(=O)COC3=CC=CC=C32" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1CNC(=O)CCN2C(=O)COC3=CC=CC=C32" }, { 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 { 679, 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 "340.14230712" } }, count { heavy-atom 25, 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 } } }