PC-Compounds ::= { { id { id cid 70387879 }, 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, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 36, 13, 20, 14, 21, 15, 22, 12, 9, 12, 31, 8, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 16, 17, 18, 19, 14, 15, 16, 17, 32, 33, 19, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 11, lbottom 34, right 19, rtop 12, rbottom 35, 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, 43, 44, 45 }, conformers { { x { { 25369, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 82891, 10, -4 }, { 9136, 10, -3 }, { 89091, 10, -4 } }, y { { -5095, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -2095, 10, -3 }, { -4095, 10, -3 }, { 1905, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 5405, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { -41776, 10, -4 }, { -34873, 10, -4 }, { -26776, 10, -4 }, { -19873, 10, -4 }, { -35124, 10, -4 }, { -42027, 10, -4 }, { -785, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { 715, 10, -3 }, { -5405, 10, -3 }, { 48681, 10, -4 }, { 5715, 10, -3 }, { 59419, 10, -4 }, { 39419, 10, -4 }, { 3095, 10, -3 }, { 28681, 10, -4 }, { 28681, 10, -4 }, { 3095, 10, -3 }, { 39419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 11, 11, 13, 13, 14, 15, 18 }, aid2 { 16, 17, 14, 15, 16, 17, 19 } } } } } }, 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 { 333, 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 2 }, { 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 9 }, { 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 '00000371E07A38000000000000000000000000000000000000003000 00000000000000010000001E00100800000C04E19806320682C006008802215210008208002020 000888800E88C80D372284B11A84702225D6158AA987A0E01C0E20000108000040004000021000 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 "N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide" }, { 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 "N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide" }, { 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 "N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide" }, { 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 "N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide" }, { 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 "N-(4-oxidanylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enami de" }, { 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 "N-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H23NO5/c1-20-13-10-12(11-14(21-2)16(13)22-3)6- 7-15(19)17-8-4-5-9-18/h6-7,10-11,18H,4-5,8-9H2,1-3H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QLBANDNKEAKWAH-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 { 16, 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 "309.15762283" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H23NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "309.36" }, { 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)NCCCCO" }, { 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)NCCCCO" }, { 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 { 77, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "309.15762283" } }, count { heavy-atom 22, 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 } } }