PC-Compounds ::= { { id { id cid 68347621 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 15, 21, 16, 22, 9, 11, 6, 9, 11, 7, 23, 24, 8, 25, 26, 13, 27, 13, 14, 17, 18, 19, 14, 15, 20, 28, 29, 16, 17, 30, 19, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 10, lbottom 31, right 19, rtop 32, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -35, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 381, 10, -2 }, { 219, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 69, 10, -2 }, { -30369, 10, -4 }, { -281, 10, -2 }, { -19631, 10, -4 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { -14631, 10, -4 }, { -169, 10, -2 }, { -25369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 12, 15, 16 }, aid2 { 14, 17, 14, 15, 16, 17 } } } } } }, 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 { 471, 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 0 }, { 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 '00000371E07A38000000000000000000000000000000000000003040 00000000000000010000001E00000000000C04C198063206830004008802215210008208002020 000888000E88C80D262284311A84302224C6318AA98780C0700E20000300000840004000060000 108000000000000000'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-[(E)-3-(3,4-dimethoxy-5-methyl-phenyl)prop-2-enoyl]-2,3- dihydropyridin-6-one" }, { 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 "1-[(E)-3-(3,4-dimethoxy-5-methylphenyl)-1-oxoprop-2-enyl]- 2,3-dihydropyridin-6-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(E)-3-(3,4-dimethoxy-5-methylphenyl)prop-2-enoyl ]-2,3-dihydropyridin-6-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(E)-3-(3,4-dimethoxy-5-methylphenyl)prop-2-enoyl]-2,3-d ihydropyridin-6-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(E)-3-(3,4-dimethoxy-5-methyl-phenyl)prop-2-enoyl]-2,3- dihydropyridin-6-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(E)-3-(3,4-dimethoxy-5-methyl-phenyl)acryloyl]-2,3-dihy dropyridin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H19NO4/c1-12-10-13(11-14(21-2)17(12)22-3)7-8-1 6(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OKGPIRJUAXMUPA-BQYQJAHWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 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 "301.13140809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H19NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.34" }, { 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(=C1OC)OC)C=CC(=O)N2CCC=CC2=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(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=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 { 558, 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 "301.13140809" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }