PC-Compounds ::= { { id { id cid 67694147 }, 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, 47 }, element { s, o, o, o, o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 28, 29, 11, 15, 13, 18, 12, 28, 29, 9, 11, 12, 27, 29, 47, 10, 30, 31, 13, 32, 33, 34, 35, 14, 36, 37, 15, 16, 17, 19, 38, 20, 39, 21, 22, 20, 40, 41, 24, 42, 25, 43, 24, 25, 26, 44, 45, 27, 46, 28 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 26, ltop 23, lbottom 46, right 27, rtop 8, rbottom 28, 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, 47 }, conformers { { x { { 14909, 10, -3 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 144477, 10, -4 }, { 148157, 10, -4 }, { 55321, 10, -4 }, { 134308, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 142398, 10, -4 }, { 14409, 10, -3 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 93252, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 124603, 10, -4 }, { 129701, 10, -4 } }, y { { -4885, 10, -4 }, { 21751, 10, -4 }, { 6751, 10, -4 }, { -8249, 10, -4 }, { -22098, 10, -4 }, { 12911, 10, -4 }, { 6751, 10, -4 }, { 1696, 10, -4 }, { 1751, 10, -4 }, { 6751, 10, -4 }, { 16751, 10, -4 }, { 1751, 10, -4 }, { 1751, 10, -4 }, { 6751, 10, -4 }, { 16751, 10, -4 }, { 1404, 10, -4 }, { 22098, 10, -4 }, { 1751, 10, -4 }, { 6543, 10, -4 }, { 16959, 10, -4 }, { -8249, 10, -4 }, { 6751, 10, -4 }, { -8249, 10, -4 }, { -13249, 10, -4 }, { 1751, 10, -4 }, { -13249, 10, -4 }, { -8249, 10, -4 }, { -12316, 10, -4 }, { 3775, 10, -4 }, { -2998, 10, -4 }, { -2998, 10, -4 }, { 11501, 10, -4 }, { 11501, 10, -4 }, { 15674, 10, -4 }, { 22577, 10, -4 }, { -2998, 10, -4 }, { -2998, 10, -4 }, { -4795, 10, -4 }, { 28297, 10, -4 }, { 3422, 10, -4 }, { 2008, 10, -3 }, { -11349, 10, -4 }, { 12951, 10, -4 }, { -19449, 10, -4 }, { 4851, 10, -4 }, { -19449, 10, -4 }, { 5845, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 14, 14, 15, 16, 17, 18, 18, 19, 21, 22, 23, 23, 26 }, aid2 { 15, 16, 17, 19, 20, 21, 22, 20, 24, 25, 24, 25, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 674, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 '00000371E07B38004000000000000000000000000001600000003C60 80000000000000B14000001E04100000000C0CE1D806300683C004088802255250008208006422 100888018E0CC80C263684B53B8E3968E6E61188A98798C8208E20000000000800004000000000 100000000000000000'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 "4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]meth ylene]thiazolidine-2,5-dione" }, { 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 "4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]meth ylidene]thiazolidine-2,5-dione" }, { 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 "4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phen yl]methylidene]-1,3-thiazolidine-2,5-dione" }, { 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 "4-[[4-[3-(4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]meth ylidene]-1,3-thiazolidine-2,5-dione" }, { 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 "4-[[4-[3-(4-oxidanylidene-2H-1,3-benzoxazin-3-yl)propoxy]p henyl]methylidene]-1,3-thiazolidine-2,5-dione" }, { 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 "4-[4-[3-(4-keto-2H-1,3-benzoxazin-3-yl)propoxy]benzylidene ]thiazolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18N2O5S/c24-19-16-4-1-2-5-18(16)28-13-23(19)1 0-3-11-27-15-8-6-14(7-9-15)12-17-20(25)29-21(26)22-17/h1-2,4-9,12H,3,10-11,13H 2,(H,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ISOSCMPSDDGYOS-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 { 35, 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 "410.09364285" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1N(C(=O)C2=CC=CC=C2O1)CCCOC3=CC=C(C=C3)C=C4C(=O)SC(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1N(C(=O)C2=CC=CC=C2O1)CCCOC3=CC=C(C=C3)C=C4C(=O)SC(=O)N4" }, { 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 { 11, 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 "410.09364285" } }, count { heavy-atom 29, 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 } } }