PC-Compounds ::= { { id { id cid 67694074 }, 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, 56, 57, 58 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 26, 32, 10, 14, 21, 25, 16, 26, 32, 14, 15, 16, 17, 32, 51, 10, 11, 19, 12, 13, 33, 34, 16, 22, 20, 35, 36, 37, 38, 21, 39, 40, 18, 26, 41, 23, 42, 43, 24, 44, 29, 45, 46, 47, 48, 24, 49, 27, 28, 50, 30, 31, 30, 52, 31, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 18, bottom 26, below 41, 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, 56, 57, 58 }, conformers { { x { { 143341, 10, -4 }, { 54572, 10, -4 }, { 89213, 10, -4 }, { 54572, 10, -4 }, { 126128, 10, -4 }, { 158286, 10, -4 }, { 63232, 10, -4 }, { 14165, 10, -3 }, { 36972, 10, -4 }, { 45912, 10, -4 }, { 37088, 10, -4 }, { 45912, 10, -4 }, { 28486, 10, -4 }, { 63232, 10, -4 }, { 71893, 10, -4 }, { 54572, 10, -4 }, { 132514, 10, -4 }, { 123854, 10, -4 }, { 27912, 10, -4 }, { 28602, 10, -4 }, { 80553, 10, -4 }, { 36972, 10, -4 }, { 115194, 10, -4 }, { 27912, 10, -4 }, { 97873, 10, -4 }, { 13356, 10, -3 }, { 106534, 10, -4 }, { 115194, 10, -4 }, { 2, 10, 0 }, { 97873, 10, -4 }, { 106534, 10, -4 }, { 148341, 10, -4 }, { 39276, 10, -4 }, { 43181, 10, -4 }, { 26298, 10, -4 }, { 22393, 10, -4 }, { 65353, 10, -4 }, { 69338, 10, -4 }, { 75878, 10, -4 }, { 67907, 10, -4 }, { 132839, 10, -4 }, { 119869, 10, -4 }, { 127839, 10, -4 }, { 22554, 10, -4 }, { 3079, 10, -3 }, { 34695, 10, -4 }, { 76568, 10, -4 }, { 84538, 10, -4 }, { 37044, 10, -4 }, { 22554, 10, -4 }, { 142939, 10, -4 }, { 106534, 10, -4 }, { 120563, 10, -4 }, { 16838, 10, -4 }, { 14667, 10, -4 }, { 23162, 10, -4 }, { 92504, 10, -4 }, { 106534, 10, -4 } }, y { { 17297, 10, -4 }, { 272, 10, -4 }, { 20272, 10, -4 }, { 30272, 10, -4 }, { 21909, 10, -4 }, { 7591, 10, -4 }, { 15272, 10, -4 }, { 1205, 10, -4 }, { -74, 10, -4 }, { 5272, 10, -4 }, { -10074, 10, -4 }, { 15272, 10, -4 }, { -15173, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 20272, 10, -4 }, { 5272, 10, -4 }, { 272, 10, -4 }, { 5064, 10, -4 }, { -25173, 10, -4 }, { 15272, 10, -4 }, { 20619, 10, -4 }, { 5272, 10, -4 }, { 15481, 10, -4 }, { 15272, 10, -4 }, { 15218, 10, -4 }, { 272, 10, -4 }, { 15272, 10, -4 }, { -30272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 8637, 10, -4 }, { -15875, 10, -4 }, { -8926, 10, -4 }, { -9372, 10, -4 }, { -1632, 10, -3 }, { -554, 10, -4 }, { 6349, 10, -4 }, { 25022, 10, -4 }, { 25022, 10, -4 }, { -919, 10, -4 }, { -4477, 10, -4 }, { -4477, 10, -4 }, { 1944, 10, -4 }, { -30974, 10, -4 }, { -24026, 10, -4 }, { 10523, 10, -4 }, { 10523, 10, -4 }, { 26819, 10, -4 }, { 18601, 10, -4 }, { -4859, 10, -4 }, { -5928, 10, -4 }, { 18372, 10, -4 }, { -24939, 10, -4 }, { -33434, 10, -4 }, { -35606, 10, -4 }, { 2172, 10, -4 }, { 26472, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 12, 17, 19, 22, 23, 23, 25, 25, 27, 28 }, aid2 { 10, 19, 12, 22, 18, 24, 24, 27, 28, 30, 31, 30, 31 } } } } } }, 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 { 681, 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 9 }, { 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 80000000000000B14000001E04100000000C2CE1D806320683C004088802215210008208006420 100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8E08E20000200000800004000040000 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-(8-butyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phen yl]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-(8-butyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phen yl]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-(8-butyl-4-oxo-2H-1,3-benzoxazin-3-yl)etho xy]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-(8-butyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phen yl]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-(8-butyl-4-oxidanylidene-2H-1,3-benzoxazin-3-yl)e thoxy]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-(8-butyl-4-keto-2H-1,3-benzoxazin-3-yl)ethoxy]benz yl]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/C24H26N2O5S/c1-2-3-5-17-6-4-7-19-21(17)31-15-26(2 2(19)27)12-13-30-18-10-8-16(9-11-18)14-20-23(28)32-24(29)25-20/h4,6-11,20H,2-3 ,5,12-15H2,1H3,(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXUVAHKQDASEFC-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 { 49, 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 "454.15624311" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=C2C(=CC=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 "CCCCC1=C2C(=CC=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 "454.15624311" } }, count { heavy-atom 32, 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 } } }