PC-Compounds ::= { { id { id cid 442653 }, 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 }, element { o, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 18, 22, 19, 23, 20, 21, 10, 11, 7, 10, 11, 8, 24, 25, 9, 26, 27, 12, 28, 12, 14, 29, 15, 16, 17, 15, 30, 31, 19, 32, 18, 33, 20, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 30, right 15, rtop 13, rbottom 31, parity any, 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, 42 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 } }, y { { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 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 }, { -81, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 16, 17, 18, 19 }, aid2 { 16, 17, 15, 19, 18, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 473, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000000000000003040 00000000000000010000001E00000000000C04C198063206830004008802215210008208002020 000888000E88C80D272284311A84302225C6358AA98780E01C0E20000108000040004000021000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyri din-6-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2,3-dihydr opyridin-6-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyri din-6-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyri din-6-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyri din-6-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)acryloyl]-2,3-dihydropyridin- 6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7- 8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VABYUUZNAVQNPG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.12632271" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 651, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.12632271" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }