PC-Compounds ::= { { id { id cid 4084 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 10, 13, 16, 37, 16, 17, 9, 11, 13, 12, 17, 35, 18, 24, 12, 26, 11, 14, 15, 16, 27, 13, 28, 29, 30, 31, 32, 33, 34, 18, 19, 36, 20, 21, 22, 38, 23, 39, 25, 40, 25, 41, 42, 43, 44 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, 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, single, single } }, stereo { tetrahedral { center 9, above 1, top 6, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 16, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 9, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 18, above 8, top 17, bottom 19, below 36, 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 }, conformers { { x { { 92365, 10, -4 }, { 65715, 10, -4 }, { 88764, 10, -4 }, { 105236, 10, -4 }, { 53442, 10, -4 }, { 82854, 10, -4 }, { 65715, 10, -4 }, { 51602, 10, -4 }, { 82854, 10, -4 }, { 98242, 10, -4 }, { 92365, 10, -4 }, { 72771, 10, -4 }, { 72771, 10, -4 }, { 106333, 10, -4 }, { 106333, 10, -4 }, { 95455, 10, -4 }, { 5605, 10, -3 }, { 48994, 10, -4 }, { 39329, 10, -4 }, { 36721, 10, -4 }, { 32273, 10, -4 }, { 27056, 10, -4 }, { 22608, 10, -4 }, { 44545, 10, -4 }, { 2, 10, 0 }, { 81897, 10, -4 }, { 87981, 10, -4 }, { 67041, 10, -4 }, { 109977, 10, -4 }, { 111349, 10, -4 }, { 102688, 10, -4 }, { 102688, 10, -4 }, { 111349, 10, -4 }, { 109977, 10, -4 }, { 67332, 10, -4 }, { 44619, 10, -4 }, { 90679, 10, -4 }, { 41096, 10, -4 }, { 3389, 10, -3 }, { 2544, 10, -3 }, { 18233, 10, -4 }, { 46162, 10, -4 }, { 38553, 10, -4 }, { 14008, 10, -4 } }, y { { 387, 10, -3 }, { -16347, 10, -4 }, { -29252, 10, -4 }, { -239, 10, -2 }, { -4315, 10, -4 }, { -922, 10, -3 }, { 7907, 10, -4 }, { 22078, 10, -4 }, { 78, 10, -3 }, { -422, 10, -3 }, { -1231, 10, -3 }, { 821, 10, -4 }, { -9262, 10, -4 }, { 1658, 10, -4 }, { -10098, 10, -4 }, { -21821, 10, -4 }, { 5338, 10, -4 }, { 12424, 10, -4 }, { 9856, 10, -4 }, { 202, 10, -4 }, { 16941, 10, -4 }, { -2367, 10, -4 }, { 14373, 10, -4 }, { 29164, 10, -4 }, { 4719, 10, -4 }, { 6905, 10, -4 }, { -16694, 10, -4 }, { -1546, 10, -4 }, { -3358, 10, -4 }, { 5302, 10, -4 }, { 6674, 10, -4 }, { -15114, 10, -4 }, { -13742, 10, -4 }, { -5082, 10, -4 }, { 13892, 10, -4 }, { 16817, 10, -4 }, { -35149, 10, -4 }, { -4191, 10, -4 }, { 22927, 10, -4 }, { -8352, 10, -4 }, { 18766, 10, -4 }, { 35149, 10, -4 }, { 27571, 10, -4 }, { 3127, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 12, 18, 19, 19, 20, 21, 22, 23 }, aid2 { 1, 16, 7, 17, 20, 21, 22, 23, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 603, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38004000000000000000000000005801600000003000 00000580000000010000001E04100800000C28C5D804B20883C00208A80221D31C008200006000 100888818804880A603AA09531946000649600B888071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-6-[[2-(methyleneamino)-2-phenyl-acetyl]amino] -7-oxo-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 "2021.10.14" }, value sval "3,3-dimethyl-6-[[2-(methyleneamino)-1-oxo-2-phenylethyl]am ino]-7-oxo-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 "2021.10.14" }, value sval "3,3-dimethyl-6-[[2-(methylideneamino)-2-phenylacetyl]amino ]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-6-[[2-(methylideneamino)-2-phenylacetyl]amino ]-7-oxo-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 "2021.10.14" }, value sval "3,3-dimethyl-6-[[2-(methylideneamino)-2-phenyl-ethanoyl]am ino]-7-oxidanylidene-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 "2021.10.14" }, value sval "7-keto-3,3-dimethyl-6-[[2-(methyleneamino)-2-phenyl-acetyl ]amino]-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 "2021.10.14" }, value sval "InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20 )25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FZECHKJQHUVANE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.10962727" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=C)C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=C)C(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.10962727" } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }