PC-Compounds ::= { { id { id cid 731180 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 23, 23 }, aid2 { 7, 16, 14, 23, 15, 23, 22, 12, 22, 40, 7, 8, 13, 9, 10, 17, 11, 19, 11, 24, 25, 18, 20, 26, 27, 28, 15, 18, 21, 22, 29, 30, 32, 33, 34, 31, 35, 36, 37, 21, 38, 39, 41, 42 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, 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 { { 45981, 10, -4 }, { 107404, 10, -4 }, { 107404, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 113241, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 89282, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 } }, y { { -75, 10, -2 }, { -4453, 10, -4 }, { -20547, 10, -4 }, { -175, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 106, 10, -2 }, { -56, 10, -2 }, { 7131, 10, -4 }, { 156, 10, -2 }, { 17869, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 37, 10, -2 }, { 225, 10, -2 }, { 287, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { -206, 10, -2 }, { -287, 10, -2 }, { 37, 10, -2 }, { -16647, 10, -4 }, { -8353, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 9, 10, 12, 12, 14, 14, 15, 20 }, aid2 { 7, 8, 9, 10, 11, 11, 18, 20, 15, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 416, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E07A38000000000000000000000000000001200000003060 00000000000048014000001E00100000000C0CA1980332CE82C004008802255250028208002122 0008880046EC881F2622C4B19FA7382AE6D419DEE807B0D0F30EC0400302001840008080060400 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetami de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy) acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)ethanam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19NO4/c1-11-4-5-12(2)18(13(11)3)21-9-17(20)19 -14-6-7-15-16(8-14)23-10-22-15/h4-8H,9-10H2,1-3H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CTDQNKUWGAPMSU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "313.13140809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=C(C=C1)C)OCC(=O)NC2=CC3=C(C=C2)OCO3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=C(C=C1)C)OCC(=O)NC2=CC3=C(C=C2)OCO3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 568, 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 "313.13140809" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }