PC-Compounds ::= { { id { id cid 1206154 }, 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 }, element { s, o, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 11, 12, 13, 17, 25, 20, 26, 13, 10, 12, 8, 9, 11, 10, 13, 15, 16, 27, 14, 17, 21, 18, 28, 19, 29, 22, 20, 30, 20, 31, 23, 32, 24, 33, 24, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 72764, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 8519, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 7587, 10, -3 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 2866, 10, -3 }, { 88762, 10, -4 }, { 72298, 10, -4 }, { 82083, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 94975, 10, -4 }, { 848, 10, -2 }, { 89796, 10, -4 }, { 63125, 10, -4 }, { 94828, 10, -4 }, { 68158, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 96254, 10, -4 }, { 101042, 10, -4 }, { 93696, 10, -4 } }, y { { -19612, 10, -4 }, { -6565, 10, -4 }, { -6565, 10, -4 }, { 34503, 10, -4 }, { 8435, 10, -4 }, { -21565, 10, -4 }, { -3518, 10, -4 }, { -6565, 10, -4 }, { 5987, 10, -4 }, { -16565, 10, -4 }, { -11565, 10, -4 }, { -16565, 10, -4 }, { -1565, 10, -4 }, { -21565, 10, -4 }, { 805, 10, -3 }, { 1343, 10, -3 }, { -16565, 10, -4 }, { 17555, 10, -4 }, { 22936, 10, -4 }, { 24998, 10, -4 }, { -31565, 10, -4 }, { -21565, 10, -4 }, { -36565, 10, -4 }, { -31565, 10, -4 }, { -1565, 10, -4 }, { 36565, 10, -4 }, { -11565, 10, -4 }, { 3435, 10, -4 }, { 12152, 10, -4 }, { 18833, 10, -4 }, { 2755, 10, -3 }, { -34665, 10, -4 }, { -18465, 10, -4 }, { -42765, 10, -4 }, { -34665, 10, -4 }, { 3804, 10, -4 }, { 1535, 10, -4 }, { -6935, 10, -4 }, { 30498, 10, -4 }, { 37844, 10, -4 }, { 42632, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 7, 7, 8, 8, 9, 9, 14, 14, 15, 16, 17, 18, 19, 21, 22, 23 }, aid2 { 10, 11, 12, 13, 10, 12, 8, 11, 10, 13, 15, 16, 17, 21, 18, 19, 22, 20, 20, 23, 24, 24 } } } } } }, 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 { 546, 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 6 }, { 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 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 "2021.10.14" }, value binary '00000371C07A38004000000000000000000000000001200000003060 8000000000004001D000001E04000000000C0485D802B28F82000408AC0220F24C008308806428 10088811264CD80C27BAA4B59B8231A067C01128E94798C8F08EA0000000000800004000000000 100000000000000000'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 "2-(2-methoxyphenyl)-5-(4-methoxyphenyl)thieno[2,3-d][1,3]o xazin-4-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 "2-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4-thieno[2,3-d][1, 3]oxazinone" }, { 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 "2-(2-methoxyphenyl)-5-(4-methoxyphenyl)thieno[2,3-d][1,3]o xazin-4-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 "2-(2-methoxyphenyl)-5-(4-methoxyphenyl)thieno[2,3-d][1,3]o xazin-4-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 "2-(2-methoxyphenyl)-5-(4-methoxyphenyl)thieno[2,3-d][1,3]o xazin-4-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 "2-(2-methoxyphenyl)-5-(4-methoxyphenyl)thieno[2,3-d][1,3]o xazin-4-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/C20H15NO4S/c1-23-13-9-7-12(8-10-13)15-11-26-19-17 (15)20(22)25-18(21-19)14-5-3-4-6-16(14)24-2/h3-11H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JOMVZNNWFRXFAA-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 { 45, 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 "365.07217913" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H15NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "365.4" }, { 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=C(C=C1)C2=CSC3=C2C(=O)OC(=N3)C4=CC=CC=C4OC" }, { 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=C(C=C1)C2=CSC3=C2C(=O)OC(=N3)C4=CC=CC=C4OC" }, { 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 { 854, 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 "365.07217913" } }, count { heavy-atom 26, 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 } } }