PC-Compounds ::= { { id { id cid 56492454 }, 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, s, o, o, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 13, 14, 23, 25, 17, 29, 32, 31, 33, 11, 12, 15, 17, 23, 45, 23, 24, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 16, 17, 42, 18, 19, 20, 43, 21, 44, 22, 46, 22, 47, 48, 25, 26, 49, 27, 28, 29, 50, 30, 51, 31, 31, 52, 53, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 17, below 42, parity any, type tetrahedral } }, 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 { { 62038, 10, -4 }, { 67524, 10, -4 }, { 60992, 10, -4 }, { 70128, 10, -4 }, { 65659, 10, -4 }, { 45204, 10, -4 }, { 62524, 10, -4 }, { 53903, 10, -4 }, { 51646, 10, -4 }, { 54434, 10, -4 }, { 48025, 10, -4 }, { 63848, 10, -4 }, { 52092, 10, -4 }, { 67916, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 57524, 10, -4 }, { 62524, 10, -4 }, { 70614, 10, -4 }, { 62524, 10, -4 }, { 53864, 10, -4 }, { 71184, 10, -4 }, { 53864, 10, -4 }, { 71184, 10, -4 }, { 62524, 10, -4 }, { 36543, 10, -4 }, { 71184, 10, -4 }, { 42885, 10, -4 }, { 43718, 10, -4 }, { 63416, 10, -4 }, { 69864, 10, -4 }, { 52525, 10, -4 }, { 46077, 10, -4 }, { 73056, 10, -4 }, { 72222, 10, -4 }, { 56002, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 4548, 10, -3 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 76511, 10, -4 }, { 48494, 10, -4 }, { 76554, 10, -4 }, { 76554, 10, -4 }, { 39643, 10, -4 }, { 31174, 10, -4 }, { 33443, 10, -4 }, { 68084, 10, -4 }, { 76554, 10, -4 }, { 74284, 10, -4 } }, y { { 51583, 10, -4 }, { -1139, 10, -4 }, { 61528, 10, -4 }, { 5746, 10, -3 }, { 17131, 10, -4 }, { -46528, 10, -4 }, { -56528, 10, -4 }, { 33312, 10, -4 }, { 6951, 10, -4 }, { -1065, 10, -3 }, { 41402, 10, -4 }, { 34357, 10, -4 }, { 50537, 10, -4 }, { 43492, 10, -4 }, { 24176, 10, -4 }, { 23131, 10, -4 }, { 16086, 10, -4 }, { 13996, 10, -4 }, { 31221, 10, -4 }, { 1295, 10, -3 }, { 30176, 10, -4 }, { 2104, 10, -3 }, { -1139, 10, -4 }, { -16528, 10, -4 }, { -1065, 10, -3 }, { -26528, 10, -4 }, { -31528, 10, -4 }, { -31528, 10, -4 }, { -41528, 10, -4 }, { -41528, 10, -4 }, { -46528, 10, -4 }, { -41528, 10, -4 }, { -61528, 10, -4 }, { 44869, 10, -4 }, { 36942, 10, -4 }, { 28172, 10, -4 }, { 32857, 10, -4 }, { 56722, 10, -4 }, { 52037, 10, -4 }, { 40026, 10, -4 }, { 47952, 10, -4 }, { 24824, 10, -4 }, { 898, 10, -3 }, { 36885, 10, -4 }, { 6303, 10, -4 }, { 7286, 10, -4 }, { 35192, 10, -4 }, { 20392, 10, -4 }, { -12566, 10, -4 }, { -28428, 10, -4 }, { -28428, 10, -4 }, { -44628, 10, -4 }, { -36158, 10, -4 }, { -38428, 10, -4 }, { -46897, 10, -4 }, { -66897, 10, -4 }, { -64628, 10, -4 }, { -56158, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 15, 16, 16, 18, 19, 20, 21, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 23, 25, 23, 24, 17, 18, 19, 20, 21, 22, 22, 25, 27, 28, 29, 30, 31, 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 { 742, 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 8 }, { 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 '00000371E07B38006000000000000000000000000001600000003C60 8000000000000001D000001E04100000000C2CC5DE06B39793C8140AAC0325727470C2F8A9612A 39098835BEAC988D66B2A4BD3B94302A6CD113AAA827B8D8B38E20000100000040004000020000 008000000000000000'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 "N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-2-(1,1-dioxo-1,4-t hiazinan-4-yl)-2-phenyl-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 "N-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2-(1,1-dioxo-1,4-t hiazinan-4-yl)-2-phenylacetamide" }, { 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 "N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,1 -dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide" }, { 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 "N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo- 1,4-thiazinan-4-yl)-2-phenylacetamide" }, { 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-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-N-[4-(3,4-di methoxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-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-(1,1-diketo-1,4-thiazinan-4-yl)-N-[4-(3,4-dimethoxypheny l)thiazol-2-yl]-2-phenyl-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/C23H25N3O5S2/c1-30-19-9-8-17(14-20(19)31-2)18-15- 32-23(24-18)25-22(27)21(16-6-4-3-5-7-16)26-10-12-33(28,29)13-11-26/h3-9,14-15, 21H,10-13H2,1-2H3,(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RYSZXNQFEBQAMX-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.12356325" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N3O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(= O)CC4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(= O)CC4)OC" }, { 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 { 134, 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 "487.12356325" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }