PC-Compounds ::= { { id { id cid 9486981 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 8, 10, 9, 20, 26, 7, 8, 9, 8, 14, 27, 12, 28, 29, 10, 11, 13, 30, 31, 32, 33, 16, 17, 15, 18, 19, 21, 20, 34, 22, 35, 23, 36, 24, 37, 25, 38, 39, 40, 25, 41, 24, 42, 44, 43, 27, 45, 46 }, order { single, single, double, single, single, single, single, single, double, single, triple, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 9, right 11, rtop 13, rbottom 30, parity same, 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 }, conformers { { x { { 72437, 10, -4 }, { 56915, 10, -4 }, { 3732, 10, -3 }, { 74128, 10, -4 }, { 89073, 10, -4 }, { 2, 10, 0 }, { 78195, 10, -4 }, { 79128, 10, -4 }, { 64347, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72318, 10, -4 }, { 54641, 10, -4 }, { 94951, 10, -4 }, { 104896, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 90884, 10, -4 }, { 110774, 10, -4 }, { 45981, 10, -4 }, { 108964, 10, -4 }, { 63301, 10, -4 }, { 96762, 10, -4 }, { 106707, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 83335, 10, -4 }, { 82502, 10, -4 }, { 49272, 10, -4 }, { 77334, 10, -4 }, { 68673, 10, -4 }, { 67302, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 84718, 10, -4 }, { 11694, 10, -3 }, { 1033, 10, -2 }, { 111485, 10, -4 }, { 114628, 10, -4 }, { 68671, 10, -4 }, { 9424, 10, -3 }, { 54641, 10, -4 }, { 110351, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 } }, y { { 8808, 10, -4 }, { 29512, 10, -4 }, { -22125, 10, -4 }, { 24899, 10, -4 }, { 15194, 10, -4 }, { -42125, 10, -4 }, { 34035, 10, -4 }, { 16239, 10, -4 }, { 2282, 10, -3 }, { 12875, 10, -4 }, { 7875, 10, -4 }, { 42125, 10, -4 }, { -2125, 10, -4 }, { 23284, 10, -4 }, { 22239, 10, -4 }, { -7125, 10, -4 }, { -7125, 10, -4 }, { 32419, 10, -4 }, { 30329, 10, -4 }, { -17125, 10, -4 }, { 13103, 10, -4 }, { -17125, 10, -4 }, { 4051, 10, -3 }, { 39464, 10, -4 }, { -22125, 10, -4 }, { -32125, 10, -4 }, { -37125, 10, -4 }, { 30568, 10, -4 }, { 38495, 10, -4 }, { 10975, 10, -4 }, { 45769, 10, -4 }, { 47141, 10, -4 }, { 38481, 10, -4 }, { -4025, 10, -4 }, { -4025, 10, -4 }, { 33068, 10, -4 }, { 29681, 10, -4 }, { 10582, 10, -4 }, { 7439, 10, -4 }, { 15625, 10, -4 }, { -20225, 10, -4 }, { 46174, 10, -4 }, { -28325, 10, -4 }, { 4448, 10, -3 }, { -37951, 10, -4 }, { -31048, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 16, 17, 15, 18, 19, 20, 22, 23, 24, 25, 25, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 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 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001600000003060 00000000000000014000001E04000000000C0CE1D80633C683000408B806255274008218016022 100988000E6CC80C262284B99B823820E4C61188E98790C0100E00000100000200000000020000 040000000000000000'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 "2-[3-[(Z)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-yl idene]methyl]phenoxy]acetonitrile" }, { 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 "2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-5-thiazol idinylidene]methyl]phenoxy]acetonitrile" }, { 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 "2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1, 3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile" }, { 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 "2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiaz olidin-5-ylidene]methyl]phenoxy]acetonitrile" }, { 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 "2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxidanylidene -1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanenitrile" }, { 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 "2-[3-[(Z)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-yl idene]methyl]phenoxy]acetonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N3O2S/c1-3-24-20(25)19(14-16-8-6-9-17(13-16 )26-12-11-22)27-21(24)23-18-10-5-4-7-15(18)2/h4-10,13-14H,3,12H2,1-2H3/b19-14- ,23-21?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XOIWXIVJSJRUAM-VXMHBOQLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "377.11979803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)C(=CC2=CC(=CC=C2)OCC#N)SC1=NC3=CC=CC=C3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)/C(=C/C2=CC(=CC=C2)OCC#N)/SC1=NC3=CC=CC=C3C" }, { 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 { 91, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.11979803" } }, count { heavy-atom 27, 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 } } }