PC-Compounds ::= { { id { id cid 67694243 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 25, 31, 12, 14, 21, 26, 16, 25, 31, 13, 14, 16, 15, 31, 51, 10, 23, 24, 32, 18, 19, 12, 16, 20, 18, 21, 33, 34, 35, 36, 17, 25, 37, 22, 38, 39, 40, 20, 41, 42, 43, 44, 27, 28, 45, 46, 47, 48, 49, 50, 29, 30, 29, 52, 30, 53, 54, 55 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 17, bottom 25, below 37, parity any, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 15275, 10, -3 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 135537, 10, -4 }, { 167695, 10, -4 }, { 72641, 10, -4 }, { 151058, 10, -4 }, { 2868, 10, -3 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 141923, 10, -4 }, { 63981, 10, -4 }, { 133263, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 46381, 10, -4 }, { 89962, 10, -4 }, { 124602, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 142968, 10, -4 }, { 107282, 10, -4 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 15775, 10, -3 }, { 23322, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 142247, 10, -4 }, { 137248, 10, -4 }, { 129277, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 46453, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 152348, 10, -4 }, { 129972, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 101913, 10, -4 } }, y { { -7145, 10, -4 }, { 9879, 10, -4 }, { -10121, 10, -4 }, { -20121, 10, -4 }, { -11757, 10, -4 }, { 256, 10, -3 }, { -5121, 10, -4 }, { 8947, 10, -4 }, { 10121, 10, -4 }, { 5087, 10, -4 }, { -5121, 10, -4 }, { 4879, 10, -4 }, { -10121, 10, -4 }, { 4879, 10, -4 }, { 4879, 10, -4 }, { -10121, 10, -4 }, { 9879, 10, -4 }, { 10226, 10, -4 }, { -5329, 10, -4 }, { -10467, 10, -4 }, { -5121, 10, -4 }, { 4879, 10, -4 }, { 5154, 10, -4 }, { 20121, 10, -4 }, { -5066, 10, -4 }, { -5121, 10, -4 }, { -5121, 10, -4 }, { 9879, 10, -4 }, { -10121, 10, -4 }, { 4879, 10, -4 }, { 1515, 10, -4 }, { 13242, 10, -4 }, { -1487, 10, -3 }, { -1487, 10, -3 }, { 3803, 10, -4 }, { 10705, 10, -4 }, { 11071, 10, -4 }, { 14629, 10, -4 }, { 14629, 10, -4 }, { 16426, 10, -4 }, { -845, 10, -3 }, { -16667, 10, -4 }, { -371, 10, -4 }, { -371, 10, -4 }, { 10536, 10, -4 }, { 2075, 10, -4 }, { -227, 10, -4 }, { 20097, 10, -4 }, { 26321, 10, -4 }, { 20145, 10, -4 }, { 15011, 10, -4 }, { -8221, 10, -4 }, { 16079, 10, -4 }, { -16321, 10, -4 }, { 7979, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 15, 19, 22, 22, 26, 26, 27, 28 }, aid2 { 18, 19, 12, 20, 18, 17, 20, 27, 28, 29, 30, 29, 30 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 679, 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 7 }, { 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 80000000000000B14000001E04100000000D2CE1D806320683C004088802215210008208006420 100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8F08EE000010000080000C000020000 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-[2-(7-isopropyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy] phenyl]methyl]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-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethox y]phenyl]methyl]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-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-y l)ethoxy]phenyl]methyl]-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-[2-(4-oxo-7-propan-2-yl-2H-1,3-benzoxazin-3-yl)ethox y]phenyl]methyl]-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-[2-(4-oxidanylidene-7-propan-2-yl-2H-1,3-benzoxazin- 3-yl)ethoxy]phenyl]methyl]-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-[2-(7-isopropyl-4-keto-2H-1,3-benzoxazin-3-yl)ethoxy] benzyl]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/C23H24N2O5S/c1-14(2)16-5-8-18-20(12-16)30-13-25(2 1(18)26)9-10-29-17-6-3-15(4-7-17)11-19-22(27)31-23(28)24-19/h3-8,12,14,19H,9-1 1,13H2,1-2H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ACBXHYNZCSAHOT-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 { 42, 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 "440.14059304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC2=C(C=C1)C(=O)N(CO2)CCOC3=CC=C(C=C3)CC4C(=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 "CC(C)C1=CC2=C(C=C1)C(=O)N(CO2)CCOC3=CC=C(C=C3)CC4C(=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 "440.14059304" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }