PC-Compounds ::= { { id { id cid 1530261 }, 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, 46 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 9, 19, 10, 20, 11, 21, 14, 7, 8, 14, 12, 13, 15, 17, 24, 25, 18, 26, 27, 10, 11, 12, 13, 28, 29, 16, 16, 30, 31, 22, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 6, lbottom 30, right 16, rtop 14, 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, 43, 44, 45, 46 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 2866, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 14631, 10, -4 } }, y { { 4, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -45, 10, -1 }, { -15, 10, -1 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -1025, 10, -3 }, { -1025, 10, -3 }, { 119, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { -19, 10, -2 }, { -319, 10, -2 }, { -262, 10, -2 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { -481, 10, -2 }, { -481, 10, -2 }, { -88, 10, -2 }, { -181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 6, 6, 9, 9, 10, 11, 15 }, aid2 { 12, 13, 10, 11, 12, 13, 16 } } } } } }, 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 { 397, 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 9 }, { 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 '00000371E07A38000000000000000000000000000000000000003000 00000000000000010000001E00000000000C04C198063206830004008802215210008208002020 000888000E88C80D272284311A80302225C6158AA98780E01C0E20000108000040004000021000 008000000000000000'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,N-diallyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide" }, { 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,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)-2-propenam ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphen yl)prop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N,N-bis(prop-2-enyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N,N-diallyl-3-(3,4,5-trimethoxyphenyl)acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H23NO4/c1-6-10-19(11-7-2)17(20)9-8-14-12-15(21 -3)18(23-5)16(13-14)22-4/h6-9,12-13H,1-2,10-11H2,3-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QRERSQDFWPAXJK-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.16270821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H23NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.4" }, { 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(=C1OC)OC)C=CC(=O)N(CC=C)CC=C" }, { 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(=C1OC)OC)C=CC(=O)N(CC=C)CC=C" }, { 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 { 48, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.16270821" } }, 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 } } }