PC-Compounds ::= { { id { id cid 121527 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 10, 11, 17, 20, 18, 21, 19, 22, 7, 8, 11, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 12, 14, 31, 14, 15, 16, 32, 18, 33, 17, 34, 19, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 31, right 14, rtop 13, rbottom 32, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { -35, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -69, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 13, 15, 16, 17, 18 }, aid2 { 14, 15, 16, 18, 17, 19, 19 } } } } } }, 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 { 367, 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 5 }, { 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 5 }, { 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 '00000371E07A38000000000000000000000000000000000000003C40 00000000000000010000001E00000000000C04E198063206830004008802215210008208002020 000888000E88C80F272284311A83302225C6159AA98780E01C0E20000108000040004000021000 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 "1-morpholino-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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-(4-morpholinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-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-morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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-morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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-morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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-morpholino-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4- 5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FACQYSYWUYJQCQ-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 { 13, 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 "307.14197277" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H21NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.34" }, { 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)N2CCOCC2" }, { 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)N2CCOCC2" }, { 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 { 572, 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 "307.14197277" } }, 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 } } }