PC-Compounds ::= { { id { id cid 483168 }, 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 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18 }, aid2 { 9, 14, 11, 15, 17, 16, 27, 16, 17, 9, 11, 12, 10, 23, 24, 10, 19, 11, 20, 13, 16, 14, 15, 21, 22, 25, 26, 18, 28, 29, 30 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 11, below 20, 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 }, conformers { { x { { 63301, 10, -4 }, { 89101, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89101, 10, -4 }, { 71962, 10, -4 }, { 82044, 10, -4 }, { 82044, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 73554, 10, -4 }, { 79654, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 95093, 10, -4 }, { 87484, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 54641, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -16544, 10, -4 }, { 5583, 10, -4 }, { -1544, 10, -4 }, { 18456, 10, -4 }, { 18456, 10, -4 }, { 13456, 10, -4 }, { -1544, 10, -4 }, { -18671, 10, -4 }, { -11544, 10, -4 }, { -11585, 10, -4 }, { -1502, 10, -4 }, { 3456, 10, -4 }, { -1544, 10, -4 }, { -11544, 10, -4 }, { 3456, 10, -4 }, { 13456, 10, -4 }, { 3456, 10, -4 }, { -1544, 10, -4 }, { -17536, 10, -4 }, { -17306, 10, -4 }, { -10467, 10, -4 }, { -1737, 10, -3 }, { -17078, 10, -4 }, { -24656, 10, -4 }, { 8206, 10, -4 }, { 8206, 10, -4 }, { 24656, 10, -4 }, { 3826, 10, -4 }, { -4644, 10, -4 }, { -6913, 10, -4 } }, style { annotation { wavy, wedge-up }, aid1 { 9, 10 }, aid2 { 1, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 461, 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 4 }, { 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 '00000371C07338004000000000000000000000005800000000002000 00000000100000000000001E04100800000C28E5C006820803400608880205D058000000004000 10000881880040024408202020161000001600B031000000000000000000000000000000000000 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 "(7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4 .2.0]oct-2-ene-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 "(7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-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 "(7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-aza bicyclo[4.2.0]oct-2-ene-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 "(7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-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 "(7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1 -azabicyclo[4.2.0]oct-2-ene-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 "(7R)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[ 4.2.0]oct-2-ene-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/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9) 7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HSHGZXNAXBPPDL-VJSCVCEBSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.04669266" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H12N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=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 "CC(=O)OCC1=C(N2C([C@@H](C2=O)N)SC1)C(=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 "272.04669266" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }