PC-Compounds ::= { { id { id cid 67694351 }, 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 }, 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, 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, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 20, 29, 13, 16, 17, 22, 14, 20, 29, 11, 13, 14, 9, 29, 41, 10, 20, 31, 15, 32, 33, 17, 34, 35, 14, 16, 19, 36, 37, 23, 24, 21, 38, 39, 19, 25, 26, 40, 25, 42, 27, 28, 27, 43, 28, 44, 45, 30, 46, 47, 48, 49, 50, 51, 52 }, 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, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 20, below 31, 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 }, 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 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 124602, 10, -4 }, { 5532, 10, -3 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 46381, 10, -4 }, { 142968, 10, -4 }, { 46381, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 3732, 10, -3 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 15775, 10, -3 }, { 2, 10, 0 }, { 142247, 10, -4 }, { 137248, 10, -4 }, { 129277, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 46453, 10, -4 }, { 152348, 10, -4 }, { 46453, 10, -4 }, { 115942, 10, -4 }, { 129972, 10, -4 }, { 31963, 10, -4 }, { 24712, 10, -4 }, { 32683, 10, -4 }, { 101913, 10, -4 }, { 115942, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -459, 10, -3 }, { 12434, 10, -4 }, { -7566, 10, -4 }, { -17566, 10, -4 }, { -9202, 10, -4 }, { 5115, 10, -4 }, { -2566, 10, -4 }, { 11501, 10, -4 }, { 7434, 10, -4 }, { 12434, 10, -4 }, { -7566, 10, -4 }, { -2566, 10, -4 }, { 7434, 10, -4 }, { -7566, 10, -4 }, { 7434, 10, -4 }, { 7434, 10, -4 }, { -2566, 10, -4 }, { -2774, 10, -4 }, { -7913, 10, -4 }, { -2511, 10, -4 }, { 12781, 10, -4 }, { -2566, 10, -4 }, { 12434, 10, -4 }, { -2566, 10, -4 }, { 7642, 10, -4 }, { -7807, 10, -4 }, { 7434, 10, -4 }, { -7566, 10, -4 }, { 407, 10, -3 }, { -2841, 10, -4 }, { 13626, 10, -4 }, { 17184, 10, -4 }, { 17184, 10, -4 }, { -12315, 10, -4 }, { -12315, 10, -4 }, { 6357, 10, -4 }, { 1326, 10, -3 }, { 2184, 10, -4 }, { 2184, 10, -4 }, { -14112, 10, -4 }, { 17566, 10, -4 }, { 1898, 10, -3 }, { 18634, 10, -4 }, { -5666, 10, -4 }, { 10763, 10, -4 }, { -12572, 10, -4 }, { -12542, 10, -4 }, { 10534, 10, -4 }, { -13766, 10, -4 }, { 254, 10, -3 }, { 238, 10, -4 }, { -8222, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 12, 12, 15, 15, 16, 18, 18, 21, 22, 22, 23, 24 }, aid2 { 10, 16, 19, 23, 24, 21, 19, 25, 25, 27, 28, 27, 28 } } } } } }, 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 { 651, 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 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-(6-ethyl-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-(6-ethyl-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-(6-ethyl-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-(6-ethyl-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-(6-ethyl-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-(6-ethyl-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/C22H22N2O5S/c1-2-14-5-8-19-17(11-14)20(25)24(13-2 9-19)9-10-28-16-6-3-15(4-7-16)12-18-21(26)30-22(27)23-18/h3-8,11,18H,2,9-10,12 -13H2,1H3,(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFFVUSHIOFBMLS-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 { 38, 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 "426.12494298" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC2=C(C=C1)OCN(C2=O)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 "CCC1=CC2=C(C=C1)OCN(C2=O)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 "426.12494298" } }, count { heavy-atom 30, 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 } } }