PC-Compounds ::= { { id { id cid 655269 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 19, 22, 7, 11, 9, 14, 8, 9, 10, 14, 18, 32, 9, 12, 23, 11, 13, 14, 24, 25, 15, 26, 27, 28, 16, 29, 17, 30, 17, 31, 33, 19, 34, 35, 20, 21, 36, 22, 37, 38 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 12, below 23, 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 }, conformers { { x { { 72071, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55891, 10, -4 }, { 58981, 10, -4 }, { 68981, 10, -4 }, { 55321, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 14643, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 49994, 10, -4 }, { 55337, 10, -4 }, { 72625, 10, -4 } }, y { { -28357, 10, -4 }, { 37521, 10, -4 }, { 17521, 10, -4 }, { 7521, 10, -4 }, { 17521, 10, -4 }, { -7479, 10, -4 }, { 32521, 10, -4 }, { 22521, 10, -4 }, { 22521, 10, -4 }, { 7521, 10, -4 }, { 32521, 10, -4 }, { 37521, 10, -4 }, { 17174, 10, -4 }, { 2521, 10, -4 }, { 37868, 10, -4 }, { 22313, 10, -4 }, { 32729, 10, -4 }, { -12479, 10, -4 }, { -22479, 10, -4 }, { -28357, 10, -4 }, { -37868, 10, -4 }, { -37868, 10, -4 }, { 38721, 10, -4 }, { 8598, 10, -4 }, { 1695, 10, -4 }, { 32152, 10, -4 }, { 40621, 10, -4 }, { 4289, 10, -3 }, { 10975, 10, -4 }, { 44067, 10, -4 }, { 19192, 10, -4 }, { -10579, 10, -4 }, { 3585, 10, -3 }, { -13556, 10, -4 }, { -6653, 10, -4 }, { -26441, 10, -4 }, { -42883, 10, -4 }, { -42883, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 8, 8, 11, 13, 15, 16, 19, 20, 21 }, aid2 { 19, 22, 12, 11, 13, 15, 16, 17, 17, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 432, 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 4 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000001200000003C40 00000000000000B1C000001E0410000000081CE5D006B2C783C004088C0025525002830880212A 10488899CF6C880E6622E4B1BF973828E4D611F8E8079040000000000000000010000000000000 002000000000000000'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-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-thienylmethyl) 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-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmet hyl)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-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen- 2-ylmethyl)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-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmet hyl)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-methyl-3-oxidanylidene-1,4-benzoxazin-4-yl)-N-(thioph en-2-ylmethyl)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-(3-keto-2-methyl-1,4-benzoxazin-4-yl)-N-(2-thenyl)acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H16N2O3S/c1-11-16(20)18(13-6-2-3-7-14(13)21-11 )10-15(19)17-9-12-5-4-8-22-12/h2-8,11H,9-10H2,1H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AVBBDSGNHQAWBO-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 { 2, 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 "316.08816355" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H16N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(C2=CC=CC=C2O1)CC(=O)NCC3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(C2=CC=CC=C2O1)CC(=O)NCC3=CC=CS3" }, { 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 { 869, 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 "316.08816355" } }, count { heavy-atom 22, 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 } } }