PC-Compounds ::= { { id { id cid 28376856 }, 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, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 16, 17, 12, 13, 15, 27, 31, 8, 9, 10, 14, 15, 16, 16, 20, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 19, 46, 21, 22, 23, 24, 25, 47, 26, 48, 28, 49, 29, 50, 27, 51, 27, 52, 30, 53, 30, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 1, lbottom 15, right 18, rtop 19, rbottom 46, parity any, 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 }, conformers { { x { { 46456, 10, -4 }, { 32771, 10, -4 }, { 30934, 10, -4 }, { 2866, 10, -3 }, { 44526, 10, -4 }, { 48147, 10, -4 }, { 63092, 10, -4 }, { 50404, 10, -4 }, { 34581, 10, -4 }, { 48594, 10, -4 }, { 46337, 10, -4 }, { 28703, 10, -4 }, { 42716, 10, -4 }, { 52215, 10, -4 }, { 38366, 10, -4 }, { 53147, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6716, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 77105, 10, -4 }, { 61282, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 81172, 10, -4 }, { 65349, 10, -4 }, { 75295, 10, -4 }, { 2, 10, 0 }, { 55544, 10, -4 }, { 54711, 10, -4 }, { 29009, 10, -4 }, { 3629, 10, -3 }, { 53734, 10, -4 }, { 529, 10, -2 }, { 41197, 10, -4 }, { 4203, 10, -3 }, { 23563, 10, -4 }, { 24396, 10, -4 }, { 48288, 10, -4 }, { 41007, 10, -4 }, { 57355, 10, -4 }, { 56522, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 80749, 10, -4 }, { 55116, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 87338, 10, -4 }, { 61705, 10, -4 }, { 77816, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -10918, 10, -4 }, { 55805, 10, -4 }, { 9786, 10, -4 }, { -51851, 10, -4 }, { 39625, 10, -4 }, { 5174, 10, -4 }, { -4532, 10, -4 }, { 31535, 10, -4 }, { 3858, 10, -3 }, { 4876, 10, -3 }, { 22399, 10, -4 }, { 4667, 10, -3 }, { 56851, 10, -4 }, { 14309, 10, -4 }, { 3095, 10, -4 }, { -3487, 10, -4 }, { -6851, 10, -4 }, { -11851, 10, -4 }, { -21851, 10, -4 }, { -13667, 10, -4 }, { -26851, 10, -4 }, { -26851, 10, -4 }, { -14712, 10, -4 }, { -21757, 10, -4 }, { -36851, 10, -4 }, { -36851, 10, -4 }, { -41851, 10, -4 }, { -23848, 10, -4 }, { -30893, 10, -4 }, { -31938, 10, -4 }, { -56851, 10, -4 }, { 28068, 10, -4 }, { 35995, 10, -4 }, { 35862, 10, -4 }, { 3262, 10, -3 }, { 45293, 10, -4 }, { 5322, 10, -3 }, { 25866, 10, -4 }, { 17939, 10, -4 }, { 50137, 10, -4 }, { 4221, 10, -3 }, { 59568, 10, -4 }, { 6281, 10, -3 }, { 10842, 10, -4 }, { 18769, 10, -4 }, { -8751, 10, -4 }, { -23751, 10, -4 }, { -23751, 10, -4 }, { -9697, 10, -4 }, { -21109, 10, -4 }, { -39951, 10, -4 }, { -39951, 10, -4 }, { -24496, 10, -4 }, { -35909, 10, -4 }, { -37602, 10, -4 }, { -51481, 10, -4 }, { -59951, 10, -4 }, { -6222, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 18, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 649, 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 0 }, { 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 '00000371E07B30004000000000000000000000000001600000003C60 80000000000000014000001E04000000000C0CE1D80633C683000408A802255274008218016022 100988000E6CC80E262284F99B87302064C61198E98790C0000E20000000000000004000000000 000000000000000000'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 "5-[(4-methoxyphenyl)methylene]-3-(3-morpholinopropyl)-2-ph enylimino-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 "2021.05.07" }, value sval "5-[(4-methoxyphenyl)methylidene]-3-[3-(4-morpholinyl)propy l]-2-phenylimino-4-thiazolidinone" }, { 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 "5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-ylpropyl )-2-phenylimino-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 "2021.05.07" }, value sval "5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-ylpropyl )-2-phenylimino-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 "2021.05.07" }, value sval "5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-ylpropyl )-2-phenylimino-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 "2021.05.07" }, value sval "3-(3-morpholinopropyl)-5-p-anisylidene-2-phenylimino-thiaz olidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H27N3O3S/c1-29-21-10-8-19(9-11-21)18-22-23(28) 27(13-5-12-26-14-16-30-17-15-26)24(31-22)25-20-6-3-2-4-7-20/h2-4,6-11,18H,5,12 -17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIOYQXGHBGYYGT-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 "437.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCCN4CCOCC4" }, { 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 { 797, 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 "437.17731291" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }