PC-Compounds ::= { { id { id cid 54604704 }, 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, 59, 60, 61 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 18, 10, 12, 15, 15, 16, 18, 18, 27, 7, 8, 34, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 42, 43, 44, 45, 46, 19, 20, 17, 21, 22, 15, 17, 23, 24, 47, 21, 48, 22, 49, 50, 51, 25, 52, 26, 53, 28, 54, 28, 55, 29, 30, 56, 31, 57, 32, 58, 33, 59, 33, 60, 61 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 15, right 17, rtop 47, rbottom 13, parity opposite, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 55686, 10, -4 }, { 45981, 10, -4 }, { 65856, 10, -4 }, { 70468, 10, -4 }, { 69535, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63776, 10, -4 }, { 80413, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 8448, 10, -3 }, { 86291, 10, -4 }, { 94426, 10, -4 }, { 96236, 10, -4 }, { 63657, 10, -4 }, { 100303, 10, -4 }, { 53712, 10, -4 }, { 67725, 10, -4 }, { 47834, 10, -4 }, { 61847, 10, -4 }, { 51902, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 80836, 10, -4 }, { 83769, 10, -4 }, { 96947, 10, -4 }, { 9988, 10, -3 }, { 106469, 10, -4 }, { 5119, 10, -3 }, { 73891, 10, -4 }, { 41668, 10, -4 }, { 64369, 10, -4 }, { 48257, 10, -4 } }, y { { 31707, 10, -4 }, { -23238, 10, -4 }, { 7913, 10, -4 }, { 25126, 10, -4 }, { 42922, 10, -4 }, { -43238, 10, -4 }, { -53238, 10, -4 }, { -38238, 10, -4 }, { -58238, 10, -4 }, { -28238, 10, -4 }, { -68238, 10, -4 }, { -13238, 10, -4 }, { 6762, 10, -4 }, { 21762, 10, -4 }, { 17695, 10, -4 }, { 24081, 10, -4 }, { 16762, 10, -4 }, { 33786, 10, -4 }, { -8238, 10, -4 }, { -8238, 10, -4 }, { 1762, 10, -4 }, { 1762, 10, -4 }, { 14946, 10, -4 }, { 32171, 10, -4 }, { 139, 10, -2 }, { 31126, 10, -4 }, { 51012, 10, -4 }, { 2199, 10, -3 }, { 49967, 10, -4 }, { 60148, 10, -4 }, { 58057, 10, -4 }, { 68238, 10, -4 }, { 67192, 10, -4 }, { -37412, 10, -4 }, { -44314, 10, -4 }, { -59064, 10, -4 }, { -52161, 10, -4 }, { -44064, 10, -4 }, { -37161, 10, -4 }, { -52412, 10, -4 }, { -59314, 10, -4 }, { -22412, 10, -4 }, { -29314, 10, -4 }, { -68238, 10, -4 }, { -74438, 10, -4 }, { -68238, 10, -4 }, { 19862, 10, -4 }, { -11338, 10, -4 }, { -11338, 10, -4 }, { 4862, 10, -4 }, { 4862, 10, -4 }, { 993, 10, -3 }, { 37835, 10, -4 }, { 8236, 10, -4 }, { 36142, 10, -4 }, { 21342, 10, -4 }, { 44303, 10, -4 }, { 60796, 10, -4 }, { 57409, 10, -4 }, { 73902, 10, -4 }, { 72208, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 16, 16, 19, 20, 23, 24, 25, 26, 27, 27, 29, 30, 31, 32 }, aid2 { 19, 20, 21, 22, 23, 24, 21, 22, 25, 26, 28, 28, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 671, 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 "2021.10.14" }, 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003060 C0000000000000015000001E04000000000C0CA1D80233C683000408A802255274008218016122 10098800066CC80C2622C4B99B863828E4C411C8E98790C0000E20000000000000004000000000 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 "(5E)-5-[(4-hexoxyphenyl)methylene]-3-phenyl-2-phenylimino- thiazolidin-4-one" }, { 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 "(5E)-5-[(4-hexoxyphenyl)methylidene]-3-phenyl-2-phenylimin o-4-thiazolidinone" }, { 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 "(5E)-5-[(4-hexoxyphenyl)methylidene]-3-phenyl-2-phe nylimino-1,3-thiazolidin-4-one" }, { 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 "(5E)-5-[(4-hexoxyphenyl)methylidene]-3-phenyl-2-phenylimin o-1,3-thiazolidin-4-one" }, { 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 "(5E)-5-[(4-hexoxyphenyl)methylidene]-3-phenyl-2-phenylimin o-1,3-thiazolidin-4-one" }, { 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 "(5E)-5-(4-hexoxybenzylidene)-3-phenyl-2-phenylimino-thiazo lidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H28N2O2S/c1-2-3-4-11-20-32-25-18-16-22(17-19-2 5)21-26-27(31)30(24-14-9-6-10-15-24)28(33-26)29-23-12-7-5-8-13-23/h5-10,12-19, 21H,2-4,11,20H2,1H3/b26-21+,29-28?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RWLPUEVBRHMPTK-IHYZLHLCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 81, 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 "456.18714931" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCOC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)C4=CC=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=NC3=CC=CC=C3)S2)C4=CC =CC=C4" }, { 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 { 672, 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 "456.18714931" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }