PC-Compounds ::= { { id { id cid 56492091 }, 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 }, element { s, s, 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, 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, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 12, 13, 22, 24, 16, 26, 31, 10, 11, 14, 16, 22, 43, 22, 23, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 16, 40, 17, 18, 19, 41, 20, 42, 21, 44, 21, 45, 46, 24, 25, 47, 26, 27, 28, 29, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 16, below 40, 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 }, conformers { { x { { 45981, 10, -4 }, { 72437, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 63301, 10, -4 }, { 62372, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 78195, 10, -4 }, { 72318, 10, -4 }, { 88141, 10, -4 }, { 76385, 10, -4 }, { 92208, 10, -4 }, { 8633, 10, -3 }, { 56494, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 85294, 10, -4 }, { 91785, 10, -4 }, { 72741, 10, -4 }, { 98374, 10, -4 }, { 88852, 10, -4 }, { 51479, 10, -4 }, { 5285, 10, -3 }, { 6151, 10, -3 } }, y { { 40385, 10, -4 }, { -5547, 10, -4 }, { 49046, 10, -4 }, { 49046, 10, -4 }, { 10385, 10, -4 }, { -3782, 10, -3 }, { 20385, 10, -4 }, { -4615, 10, -4 }, { -1956, 10, -3 }, { 25385, 10, -4 }, { 25385, 10, -4 }, { 35385, 10, -4 }, { 35385, 10, -4 }, { 10385, 10, -4 }, { 5385, 10, -4 }, { 5385, 10, -4 }, { -4615, 10, -4 }, { 10385, 10, -4 }, { -9615, 10, -4 }, { 5385, 10, -4 }, { -4615, 10, -4 }, { -9615, 10, -4 }, { -21639, 10, -4 }, { -12979, 10, -4 }, { -30775, 10, -4 }, { -38865, 10, -4 }, { -3182, 10, -3 }, { -48, 10, -1 }, { -40955, 10, -4 }, { -49046, 10, -4 }, { -4591, 10, -3 }, { 19559, 10, -4 }, { 26462, 10, -4 }, { 26462, 10, -4 }, { 19559, 10, -4 }, { 34309, 10, -4 }, { 41211, 10, -4 }, { 41211, 10, -4 }, { 34309, 10, -4 }, { 13485, 10, -4 }, { -7715, 10, -4 }, { 16585, 10, -4 }, { -7715, 10, -4 }, { -15815, 10, -4 }, { 8485, 10, -4 }, { -7715, 10, -4 }, { -12331, 10, -4 }, { -26804, 10, -4 }, { -53016, 10, -4 }, { -41603, 10, -4 }, { -5471, 10, -3 }, { -42265, 10, -4 }, { -50926, 10, -4 }, { -49554, 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, 9, 9, 14, 15, 15, 17, 18, 19, 20, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 22, 24, 22, 23, 16, 17, 18, 19, 20, 21, 21, 24, 26, 27, 28, 29, 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 { 694, 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 7 }, { 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 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 '00000371E07B38006000000000000000000000000001600000003C60 8000000000000001D000001E04100000000C2CC5DE06B39793C8140AAC0325727470C2F8A9612A 39098835BE2C988C66B2A4BD3B9430286ED113A8A82798C8A08E00000000000800000000000000 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-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)thi azol-2-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 "2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)-2- thiazolyl]-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 "2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphe nyl)-1,3-thiazol-2-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 "2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(2-methoxyphenyl)-1, 3-thiazol-2-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-(2-meth oxyphenyl)-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-(2-methoxyphenyl)th iazol-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/C22H23N3O4S2/c1-29-19-10-6-5-9-17(19)18-15-30-22( 23-18)24-21(26)20(16-7-3-2-4-8-16)25-11-13-31(27,28)14-12-25/h2-10,15,20H,11-1 4H2,1H3,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VLEGFBWJDJBWGZ-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 "457.11299857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.6" }, { 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=CC=C1C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)C 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=CC=C1C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)C 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 { 125, 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 "457.11299857" } }, count { heavy-atom 31, 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 } } }