PC-Compounds ::= { { id { id cid 49829352 }, 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 }, 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, c, 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, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 8, 14, 13, 19, 10, 25, 10, 11, 14, 20, 25, 44, 14, 53, 10, 12, 12, 13, 15, 16, 17, 33, 18, 21, 34, 23, 35, 24, 36, 22, 37, 25, 38, 39, 27, 28, 22, 40, 41, 29, 42, 29, 43, 30, 31, 32, 30, 45, 31, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 10, right 12, rtop 9, rbottom 33, 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 }, conformers { { x { { 115738, 10, -4 }, { 80622, 10, -4 }, { 100216, 10, -4 }, { 63301, 10, -4 }, { 117429, 10, -4 }, { 54641, 10, -4 }, { 132375, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 107648, 10, -4 }, { 121497, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 122429, 10, -4 }, { 106603, 10, -4 }, { 115619, 10, -4 }, { 131442, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 119686, 10, -4 }, { 135509, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 129631, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 92573, 10, -4 }, { 111972, 10, -4 }, { 109453, 10, -4 }, { 135086, 10, -4 }, { 83913, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 116042, 10, -4 }, { 141675, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 132153, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 134896, 10, -4 } }, y { { -6283, 10, -4 }, { -17215, 10, -4 }, { 14421, 10, -4 }, { -7215, 10, -4 }, { 9809, 10, -4 }, { -22215, 10, -4 }, { 103, 10, -4 }, { -2215, 10, -4 }, { -17215, 10, -4 }, { 773, 10, -3 }, { 18944, 10, -4 }, { -7215, 10, -4 }, { -22215, 10, -4 }, { 1149, 10, -4 }, { -22215, 10, -4 }, { 27035, 10, -4 }, { 1999, 10, -3 }, { -32215, 10, -4 }, { -22215, 10, -4 }, { -17215, 10, -4 }, { -32215, 10, -4 }, { -37215, 10, -4 }, { 3617, 10, -3 }, { 29125, 10, -4 }, { -17215, 10, -4 }, { -7215, 10, -4 }, { -7215, 10, -4 }, { -22215, 10, -4 }, { 37215, 10, -4 }, { -2215, 10, -4 }, { -17215, 10, -4 }, { -2215, 10, -4 }, { -4115, 10, -4 }, { -19115, 10, -4 }, { 26386, 10, -4 }, { 14974, 10, -4 }, { -35315, 10, -4 }, { -26965, 10, -4 }, { -26965, 10, -4 }, { -35315, 10, -4 }, { -43415, 10, -4 }, { 41186, 10, -4 }, { 29773, 10, -4 }, { -28415, 10, -4 }, { -4115, 10, -4 }, { -28415, 10, -4 }, { 42879, 10, -4 }, { 3985, 10, -4 }, { -20315, 10, -4 }, { 3154, 10, -4 }, { 885, 10, -4 }, { -7585, 10, -4 }, { -5561, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 11, 11, 13, 15, 16, 17, 18, 20, 20, 21, 23, 24, 26, 26, 27, 28 }, aid2 { 12, 13, 15, 16, 17, 18, 21, 23, 24, 22, 27, 28, 22, 29, 29, 30, 31, 30, 31 } } } } } }, 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 { 726, 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 2 }, { 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 6 }, { 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 C0000000000000015000001E04100000000C0CA1D80233C683C00408A80225527002820A00E122 10098800466CC80E2622C4B99F873828E4D411D8E98790C0200E08000000000800001000000000 100000000000000000'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-[2-[(2-imino-4-oxo-3-phenyl-thiazolidin-5-ylidene)methyl ]phenoxy]-N-(p-tolyl)acetamide" }, { 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-[2-[(2-imino-4-oxo-3-phenyl-5-thiazolidinylidene)methyl] phenoxy]-N-(4-methylphenyl)acetamide" }, { 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-[2-[(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)me thyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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-[2-[(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)me thyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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-[2-[(2-azanylidene-4-oxidanylidene-3-phenyl-1,3-thiazoli din-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)ethanamide" }, { 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-[2-[(2-imino-4-keto-3-phenyl-thiazolidin-5-ylidene)methy l]phenoxy]-N-(p-tolyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H21N3O3S/c1-17-11-13-19(14-12-17)27-23(29)16-3 1-21-10-6-5-7-18(21)15-22-24(30)28(25(26)32-22)20-8-3-2-4-9-20/h2-15,26H,16H2, 1H3,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FOFRWIVYEHUZGB-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 { 53, 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 "443.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)NC(=O)COC2=CC=CC=C2C=C3C(=O)N(C(=N)S3)C4=CC= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)NC(=O)COC2=CC=CC=C2C=C3C(=O)N(C(=N)S3)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 "2021.05.07" }, value fval { 108, 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 "443.13036271" } }, count { heavy-atom 32, 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 } } }