PC-Compounds ::= { { id { id cid 56619098 }, 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 }, element { s, s, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 11, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 9, 13, 13, 12, 23, 10, 15, 24, 15, 9, 10, 11, 9, 10, 12, 16, 17, 13, 15, 18, 14, 19, 20, 21, 22 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 8, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 15, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 14, below 19, 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 }, conformers { { x { { 6069, 10, -3 }, { 76567, 10, -4 }, { 24375, 10, -4 }, { 3404, 10, -3 }, { 73561, 10, -4 }, { 57088, 10, -4 }, { 51179, 10, -4 }, { 41096, 10, -4 }, { 51179, 10, -4 }, { 41096, 10, -4 }, { 6069, 10, -3 }, { 3404, 10, -3 }, { 66567, 10, -4 }, { 36648, 10, -4 }, { 6378, 10, -3 }, { 3324, 10, -3 }, { 50222, 10, -4 }, { 56305, 10, -4 }, { 29665, 10, -4 }, { 42633, 10, -4 }, { 38265, 10, -4 }, { 30662, 10, -4 }, { 2, 10, 0 }, { 75477, 10, -4 } }, y { { 9988, 10, -4 }, { 1898, 10, -4 }, { 11456, 10, -4 }, { -10229, 10, -4 }, { -17782, 10, -4 }, { -23134, 10, -4 }, { -3102, 10, -4 }, { 6939, 10, -4 }, { 6898, 10, -4 }, { -3144, 10, -4 }, { -6192, 10, -4 }, { 14025, 10, -4 }, { 1898, 10, -4 }, { 23679, 10, -4 }, { -15703, 10, -4 }, { 3694, 10, -4 }, { 13023, 10, -4 }, { -10576, 10, -4 }, { 18418, 10, -4 }, { 22062, 10, -4 }, { 29664, 10, -4 }, { 25296, 10, -4 }, { 1585, 10, -3 }, { -23679, 10, -4 } }, style { annotation { wedge-up, wavy, wavy, wedge-down }, aid1 { 8, 9, 11, 12 }, aid2 { 16, 1, 15, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 359, 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 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 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 2 }, { 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 '00000371C07238006000000000000000000000005801600000000000 00000580000000000000001E04000800000D3CE5C0068208030002080C00019018000000004000 1000000188000002101C208020044000022600B000000000000800000000000000000000000000 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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-thioxo-4-thia-1-azabi cyclo[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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfany lidene-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 "2021.05.07" }, value sval "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-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 "(6S)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-sulfanylid ene-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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-keto-3-thioxo-4-thia-1-azab icyclo[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/C8H9NO4S2/c1-2(10)3-5(11)9-4(7(12)13)8(14)15-6(3) 9/h2-4,6,10H,1H3,(H,12,13)/t2-,3+,4?,6?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OGEIIQUGVBIEGI-CGJXHTTLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "246.99730012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C8H9NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1C2N(C1=O)C(C(=S)S2)C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]([C@@H]1C2N(C1=O)C(C(=S)S2)C(=O)O)O" }, { 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 { 135, 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 "246.99730012" } }, count { heavy-atom 15, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }