PC-Compounds ::= { { id { id cid 2750 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21 }, aid2 { 19, 23, 12, 14, 22, 23, 22, 23, 46, 7, 8, 12, 13, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 16, 20, 39, 21, 40, 18, 20, 21, 19, 41, 42, 22, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 18, bottom 22, below 43, 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 }, conformers { { x { { 55116, 10, -4 }, { 3732, 10, -3 }, { 39595, 10, -4 }, { 71753, 10, -4 }, { 56808, 10, -4 }, { 2866, 10, -3 }, { 2366, 10, -3 }, { 3866, 10, -3 }, { 2866, 10, -3 }, { 4366, 10, -3 }, { 3866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 18911, 10, -4 }, { 18911, 10, -4 }, { 44486, 10, -4 }, { 37584, 10, -4 }, { 22834, 10, -4 }, { 29737, 10, -4 }, { 4841, 10, -3 }, { 4841, 10, -3 }, { 37584, 10, -4 }, { 44486, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 46305, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 59329, 10, -4 } }, y { { 25749, 10, -4 }, { -15184, 10, -4 }, { 46453, 10, -4 }, { 32135, 10, -4 }, { 4184, 10, -3 }, { -30184, 10, -4 }, { -38844, 10, -4 }, { -30184, 10, -4 }, { -47504, 10, -4 }, { -38844, 10, -4 }, { -47504, 10, -4 }, { -20184, 10, -4 }, { -25184, 10, -4 }, { -5184, 10, -4 }, { -184, 10, -4 }, { -184, 10, -4 }, { 14816, 10, -4 }, { 24816, 10, -4 }, { 29816, 10, -4 }, { 9816, 10, -4 }, { 9816, 10, -4 }, { 39761, 10, -4 }, { 3318, 10, -3 }, { -34859, 10, -4 }, { -42829, 10, -4 }, { -28063, 10, -4 }, { -24078, 10, -4 }, { -49625, 10, -4 }, { -5361, 10, -3 }, { -42829, 10, -4 }, { -34859, 10, -4 }, { -5361, 10, -3 }, { -49625, 10, -4 }, { -14358, 10, -4 }, { -21261, 10, -4 }, { -19814, 10, -4 }, { -22084, 10, -4 }, { -30553, 10, -4 }, { -3284, 10, -4 }, { -3284, 10, -4 }, { 30642, 10, -4 }, { 23739, 10, -4 }, { 23625, 10, -4 }, { 12916, 10, -4 }, { 12916, 10, -4 }, { 47504, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 14, 14, 15, 16, 17, 17, 19 }, aid2 { 15, 16, 20, 21, 20, 21, 18 } } } } } }, 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 { 44, 10, 1 } }, { 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 4 }, { 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 1 }, { 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 5 }, { 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 '00000371E07A30004000000000000000000000000001600000003060 00000000000000010000001E04100000000E04A5D802B20682C004088802215210000208006020 100888010608880C2632A4B11A863820A4D43108A80798C8E08F20000000000000004000000000 000000000000000000'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 "5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiazolid ine-2,4-dione" }, { 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 "5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiazolid ine-2,4-dione" }, { 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 "5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thia zolidine-2,4-dione" }, { 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 "5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thia zolidine-2,4-dione" }, { 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 "5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thia zolidine-2,4-dione" }, { 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 "5-[4-[(1-methylcyclohexyl)methoxy]benzyl]thiazolidine-2,4- quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6- 8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YZFWTZACSRHJQD-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 { 48, 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 "333.13986477" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3" }, { 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 { 807, 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 "333.13986477" } }, count { heavy-atom 23, 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 } } }