PC-Compounds ::= { { id { id cid 57046717 }, 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 }, element { s, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 10, 12, 15, 37, 16, 38, 16, 9, 10, 12, 9, 33, 34, 9, 13, 14, 16, 11, 24, 12, 15, 25, 17, 26, 27, 28, 29, 30, 31, 32, 18, 35, 36, 19, 20, 21, 39, 22, 40, 23, 41, 23, 42, 43 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 15, below 25, parity clockwise, 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 }, conformers { { x { { 6069, 10, -3 }, { 3404, 10, -3 }, { 24375, 10, -4 }, { 67734, 10, -4 }, { 78755, 10, -4 }, { 51179, 10, -4 }, { 57599, 10, -4 }, { 66567, 10, -4 }, { 6069, 10, -3 }, { 51179, 10, -4 }, { 41096, 10, -4 }, { 41096, 10, -4 }, { 74658, 10, -4 }, { 7618, 10, -3 }, { 3404, 10, -3 }, { 6878, 10, -3 }, { 73612, 10, -4 }, { 81702, 10, -4 }, { 80657, 10, -4 }, { 90838, 10, -4 }, { 88747, 10, -4 }, { 98928, 10, -4 }, { 97883, 10, -4 }, { 49866, 10, -4 }, { 35366, 10, -4 }, { 77375, 10, -4 }, { 80617, 10, -4 }, { 74471, 10, -4 }, { 8214, 10, -3 }, { 77889, 10, -4 }, { 39126, 10, -4 }, { 31431, 10, -4 }, { 51535, 10, -4 }, { 61748, 10, -4 }, { 70894, 10, -4 }, { 67652, 10, -4 }, { 2, 10, 0 }, { 7275, 10, -3 }, { 74993, 10, -4 }, { 91486, 10, -4 }, { 88099, 10, -4 }, { 104592, 10, -4 }, { 102899, 10, -4 } }, y { { 3107, 10, -4 }, { -1711, 10, -3 }, { 4575, 10, -4 }, { -28896, 10, -4 }, { -18254, 10, -4 }, { -9983, 10, -4 }, { -22584, 10, -4 }, { -4983, 10, -4 }, { -13073, 10, -4 }, { 17, 10, -4 }, { 58, 10, -4 }, { -10025, 10, -4 }, { 895, 10, -4 }, { -774, 10, -3 }, { 7144, 10, -4 }, { -18951, 10, -4 }, { 1084, 10, -3 }, { 16718, 10, -4 }, { 26663, 10, -4 }, { 1265, 10, -3 }, { 32541, 10, -4 }, { 18528, 10, -4 }, { 28473, 10, -4 }, { 8415, 10, -4 }, { -2309, 10, -4 }, { -4678, 10, -4 }, { 2604, 10, -4 }, { -13699, 10, -4 }, { -9449, 10, -4 }, { -178, 10, -3 }, { 1069, 10, -3 }, { 12768, 10, -4 }, { -23873, 10, -4 }, { -27192, 10, -4 }, { 16412, 10, -4 }, { 9131, 10, -4 }, { 8969, 10, -4 }, { -32541, 10, -4 }, { 29185, 10, -4 }, { 6484, 10, -4 }, { 38707, 10, -4 }, { 16006, 10, -4 }, { 32118, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 11, 18, 18, 19, 20, 21, 22 }, aid2 { 14, 7, 24, 15, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 51, 10, 1 } }, { 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 6 }, { 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 3 }, { 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 '00000371E07B38004000000000000000000000005801600000003000 00000580000000010000001E04100800000D08E5D806B30883400208880221D218000200006000 100888018800888A303EA0913084600026A702B8880798C8E08E00000000000000000000000000 000000000000000000'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 "(2S,5R,6R)-2-amino-6-(hydroxymethyl)-3-methyl-7-oxo-3-(2-p henylethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { 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 "(2S,5R,6R)-2-amino-6-(hydroxymethyl)-3-methyl-7-oxo-3-(2-p henylethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { 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 "(2S,5R,6R)-2-amino-6-(hydroxymethyl)- 3-methyl-7-oxo-3-(2-phenylethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli c acid" }, { 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 "(2S,5R,6R)-2-amino-6-(hydroxymethyl)-3-methyl-7-oxo-3-(2-p henylethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { 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 "(2S,5R,6R)-2-azanyl-6-(hydroxymethyl)-3-methyl-7-oxidanyli dene-3-(2-phenylethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { 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 "(2S,5R,6R)-2-amino-7-keto-3-methyl-6-methylol-3-phenethyl- 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H20N2O4S/c1-15(8-7-10-5-3-2-4-6-10)16(17,14(21 )22)18-12(20)11(9-19)13(18)23-15/h2-6,11,13,19H,7-9,17H2,1H3,(H,21,22)/t11-,13 -,15?,16+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OIFWGBNWHQWELQ-GLDIRBPYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -12, 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 "336.11437830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N2C(S1)C(C2=O)CO)(C(=O)O)N)CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1([C@@](N2[C@H](S1)[C@@H](C2=O)CO)(C(=O)O)N)CCC3=CC=CC=C3" }, { 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 { 129, 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 "336.11437830" } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }