PC-Compounds ::= { { id { id cid 41011535 }, 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 }, 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, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 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, 32, 14, 15, 16, 16, 20, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 17, 18, 19, 47, 21, 22, 23, 24, 25, 48, 26, 49, 28, 50, 29, 51, 27, 52, 27, 53, 30, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, 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 47, 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, 59 }, conformers { { x { { 46456, 10, -4 }, { 26255, 10, -4 }, { 30934, 10, -4 }, { 2866, 10, -3 }, { 44526, 10, -4 }, { 48147, 10, -4 }, { 63092, 10, -4 }, { 50404, 10, -4 }, { 36436, 10, -4 }, { 43481, 10, -4 }, { 46337, 10, -4 }, { 27301, 10, -4 }, { 34346, 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 }, { 61282, 10, -4 }, { 77105, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 65349, 10, -4 }, { 81172, 10, -4 }, { 75295, 10, -4 }, { 2, 10, 0 }, { 54472, 10, -4 }, { 55544, 10, -4 }, { 54711, 10, -4 }, { 32969, 10, -4 }, { 40896, 10, -4 }, { 49666, 10, -4 }, { 44981, 10, -4 }, { 41197, 10, -4 }, { 4203, 10, -3 }, { 21116, 10, -4 }, { 25801, 10, -4 }, { 37813, 10, -4 }, { 29886, 10, -4 }, { 57355, 10, -4 }, { 56522, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 55116, 10, -4 }, { 80749, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 61705, 10, -4 }, { 87338, 10, -4 }, { 77816, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -9311, 10, -4 }, { 49366, 10, -4 }, { 11392, 10, -4 }, { -50244, 10, -4 }, { 41232, 10, -4 }, { 678, 10, -3 }, { -2925, 10, -4 }, { 33141, 10, -4 }, { 35354, 10, -4 }, { 51177, 10, -4 }, { 24006, 10, -4 }, { 39421, 10, -4 }, { 55244, 10, -4 }, { 15916, 10, -4 }, { 4701, 10, -4 }, { -188, 10, -3 }, { -5244, 10, -4 }, { -10244, 10, -4 }, { -20244, 10, -4 }, { -12061, 10, -4 }, { -25244, 10, -4 }, { -25244, 10, -4 }, { -20151, 10, -4 }, { -13106, 10, -4 }, { -35244, 10, -4 }, { -35244, 10, -4 }, { -40244, 10, -4 }, { -29286, 10, -4 }, { -22242, 10, -4 }, { -30332, 10, -4 }, { -55244, 10, -4 }, { 42277, 10, -4 }, { 29674, 10, -4 }, { 37601, 10, -4 }, { 30214, 10, -4 }, { 31047, 10, -4 }, { 50744, 10, -4 }, { 57193, 10, -4 }, { 27473, 10, -4 }, { 19546, 10, -4 }, { 39854, 10, -4 }, { 33405, 10, -4 }, { 60384, 10, -4 }, { 59551, 10, -4 }, { 12449, 10, -4 }, { 20376, 10, -4 }, { -7144, 10, -4 }, { -22144, 10, -4 }, { -22144, 10, -4 }, { -19503, 10, -4 }, { -809, 10, -3 }, { -38344, 10, -4 }, { -38344, 10, -4 }, { -34302, 10, -4 }, { -2289, 10, -3 }, { -35996, 10, -4 }, { -49875, 10, -4 }, { -58344, 10, -4 }, { -60613, 10, -4 } }, 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 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003C60 80000000000000014000001E04100000000C0CE1D80633C683C00408A802255274008218016022 100988800E6CC80E262284F99B87302064D61198E98790C0000E20000000000000004000000000 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-morpholin-4-ium-4-ylpr opyl)-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 "2021.05.07" }, value sval "5-[(4-methoxyphenyl)methylidene]-3-[3-(4-morpholin-4-iumyl )propyl]-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-ium-4-yl propyl)-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-ium-4-yl propyl)-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-ium-4-yl propyl)-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-morpholin-4-ium-4-ylpropyl)-5-p-anisylidene-2-phenyli mino-thiazolidin-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/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIOYQXGHBGYYGT-UHFFFAOYSA-O" }, { 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 "438.18513794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28N3O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.6" }, { 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)CCC[NH+]4CCOC C4" }, { 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)CCC[NH+]4CCOC C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 809, 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 "438.18513794" } }, 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 } } }