PC-Compounds ::= { { id { id cid 70562430 }, 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, na, o, o, o, o, o, o, 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 }, charge { { aid 2, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 12, 4, 15, 18, 18, 19, 22, 43, 22, 11, 13, 15, 14, 19, 37, 14, 28, 13, 16, 17, 18, 29, 15, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 38, 23, 24, 25, 39, 26, 40, 27, 41, 27, 42, 44 }, order { single, single, ionic, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 14, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 38, 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 }, { 91854, 10, -4 }, { 65715, 10, -4 }, { 88764, 10, -4 }, { 105236, 10, -4 }, { 53442, 10, -4 }, { 44545, 10, -4 }, { 61266, 10, -4 }, { 82854, 10, -4 }, { 65715, 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 }, { 51602, 10, -4 }, { 36721, 10, -4 }, { 32273, 10, -4 }, { 27056, 10, -4 }, { 22608, 10, -4 }, { 2, 10, 0 }, { 81542, 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 }, { 47377, 10, -4 }, { 41096, 10, -4 }, { 3389, 10, -3 }, { 2544, 10, -3 }, { 18233, 10, -4 }, { 46162, 10, -4 }, { 14008, 10, -4 } }, y { { 5677, 10, -4 }, { -36956, 10, -4 }, { -1454, 10, -3 }, { -27445, 10, -4 }, { -22093, 10, -4 }, { -2508, 10, -4 }, { 3097, 10, -3 }, { 26453, 10, -4 }, { -7413, 10, -4 }, { 9714, 10, -4 }, { 2587, 10, -4 }, { -2413, 10, -4 }, { -10503, 10, -4 }, { 2628, 10, -4 }, { -7455, 10, -4 }, { 3465, 10, -4 }, { -8291, 10, -4 }, { -20014, 10, -4 }, { 7145, 10, -4 }, { 14231, 10, -4 }, { 11663, 10, -4 }, { 23885, 10, -4 }, { 2009, 10, -4 }, { 18748, 10, -4 }, { -56, 10, -3 }, { 1618, 10, -3 }, { 6526, 10, -4 }, { 10985, 10, -4 }, { -14888, 10, -4 }, { 261, 10, -4 }, { -1551, 10, -4 }, { 7109, 10, -4 }, { 8481, 10, -4 }, { -13307, 10, -4 }, { -11935, 10, -4 }, { -3275, 10, -4 }, { 15699, 10, -4 }, { 8246, 10, -4 }, { -2384, 10, -4 }, { 24734, 10, -4 }, { -6545, 10, -4 }, { 20573, 10, -4 }, { 36956, 10, -4 }, { 4934, 10, -4 } }, style { annotation { wedge-up, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 14, 20, 21, 21, 23, 24, 25, 26 }, aid2 { 28, 18, 10, 19, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 651, 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 2 }, { 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 '00000371E07B38204000000000000000000000005801600000003000 00000580000000010000001E04100800000D28C5D804B20883C00208880221D218000200006000 100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000 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 "sodium;(5S)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimet hyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "sodium;(5S)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3,3-d imethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "sodium;(5S)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3 -dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "sodium;(5S)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimeth yl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "sodium;(5S)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3- oxidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-ca rboxylate" }, { 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 "sodium;(5S)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3, 3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18N2O6S.Na/c1-17(2)11(16(24)25)19-13(21)10(14 (19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,2 2,23)(H,24,25);/q;+1/p-1/t9?,10?,11?,14-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CNLSIVKXSBRGQP-NOSAFUHVSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.07050172" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H17N2NaO6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.4" }, { 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)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)[O-])C .[Na+]" }, { 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(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)[ O-])C.[Na+]" }, { 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 { 152, 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 "400.07050172" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }