PC-Compound ::= { id { id cid 70611667 }, 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, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 14, 13, 15, 32, 15, 16, 19, 38, 19, 10, 13, 14, 11, 16, 30, 11, 12, 25, 13, 26, 27, 28, 15, 29, 17, 18, 19, 31, 20, 21, 22, 33, 23, 34, 24, 35, 24, 36, 37 }, order { single, single, double, single, single, double, double, single, single, double, 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 10, above 8, top 11, bottom 12, below 25, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 13, below 26, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 8, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 18, bottom 19, below 31, 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 { { 79689, 10, -4 }, { 47162, 10, -4 }, { 86683, 10, -4 }, { 7021, 10, -3 }, { 59434, 10, -4 }, { 25992, 10, -4 }, { 3044, 10, -3 }, { 64301, 10, -4 }, { 47162, 10, -4 }, { 64301, 10, -4 }, { 54218, 10, -4 }, { 73812, 10, -4 }, { 54218, 10, -4 }, { 73812, 10, -4 }, { 76902, 10, -4 }, { 4977, 10, -3 }, { 42713, 10, -4 }, { 45321, 10, -4 }, { 33048, 10, -4 }, { 54986, 10, -4 }, { 38265, 10, -4 }, { 57594, 10, -4 }, { 40873, 10, -4 }, { 50537, 10, -4 }, { 63344, 10, -4 }, { 56608, 10, -4 }, { 79181, 10, -4 }, { 7129, 10, -3 }, { 69427, 10, -4 }, { 4117, 10, -3 }, { 38338, 10, -4 }, { 88599, 10, -4 }, { 59361, 10, -4 }, { 32273, 10, -4 }, { 63586, 10, -4 }, { 36498, 10, -4 }, { 52154, 10, -4 }, { 2, 10, 0 } }, y { { -16126, 10, -4 }, { -28253, 10, -4 }, { -35806, 10, -4 }, { -41158, 10, -4 }, { 8223, 10, -4 }, { 17258, 10, -4 }, { 518, 10, -4 }, { -21126, 10, -4 }, { -3999, 10, -4 }, { -11126, 10, -4 }, { -11084, 10, -4 }, { -8036, 10, -4 }, { -21167, 10, -4 }, { -24216, 10, -4 }, { -33727, 10, -4 }, { 5655, 10, -4 }, { 12741, 10, -4 }, { 22394, 10, -4 }, { 10172, 10, -4 }, { 24963, 10, -4 }, { 2948, 10, -3 }, { 34617, 10, -4 }, { 39134, 10, -4 }, { 41702, 10, -4 }, { -5, 10, -1 }, { -5364, 10, -4 }, { -4936, 10, -4 }, { -2372, 10, -4 }, { -286, 10, -2 }, { -5591, 10, -4 }, { 17134, 10, -4 }, { -41702, 10, -4 }, { 2057, 10, -3 }, { 27888, 10, -4 }, { 36209, 10, -4 }, { 43527, 10, -4 }, { 47688, 10, -4 }, { 15666, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 17, 18, 18, 20, 21, 22, 23 }, aid2 { 12, 9, 15, 16, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 576, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C0733800400000000000000000000000580160000000300000 000580000000010000001E04100800000D28C5D804B00883C00208880221D21800020000600010 0888818800880A603EA8953194600026F601B8880798C8E08E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[(2-carboxy-2-phenyl-acetyl)amino]-7-oxo-3-thia-1-azabicyc lo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-7-oxo-3-thia-1-azab icyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[(2-carboxy-2-phenylacetyl)amino]-7-oxo-3-thia-1-azabicycl o[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-phenyl-prop anoyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3-thia-1-azabicy clo[3.2.0]heptane-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C15H14N2O6S/c18-11(9(14(20)21)7-4-2-1-3-5-7)16-10-8 -6-24-13(15(22)23)17(8)12(10)19/h1-5,8-10,13H,6H2,(H,16,18)(H,20,21)(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UCBFAVBWXINIRY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 5, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 350057257, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C15H14N2O6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35034646, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1C2C(C(=O)N2C(S1)C(=O)O)NC(=O)C(C3=CC=CC=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1C2C(C(=O)N2C(S1)C(=O)O)NC(=O)C(C3=CC=CC=C3)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 350057257, 10, -6 } } }, count { heavy-atom 24, 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 4 } }