PC-Compounds ::= { { id { id cid 70633727 }, 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 }, element { s, o, o, o, o, n, n, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 12, 11, 13, 30, 13, 14, 8, 10, 11, 9, 14, 27, 9, 22, 11, 23, 12, 13, 24, 25, 26, 15, 16, 28, 29, 17, 18, 19, 31, 20, 32, 21, 33, 21, 34, 35 }, order { single, single, double, single, single, double, 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 8, above 1, top 6, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 13, below 24, 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 }, conformers { { x { { 55547, 10, -4 }, { 28897, 10, -4 }, { 68418, 10, -4 }, { 51946, 10, -4 }, { 4117, 10, -3 }, { 46036, 10, -4 }, { 28897, 10, -4 }, { 46036, 10, -4 }, { 35954, 10, -4 }, { 55547, 10, -4 }, { 35954, 10, -4 }, { 61425, 10, -4 }, { 58637, 10, -4 }, { 31505, 10, -4 }, { 24449, 10, -4 }, { 27056, 10, -4 }, { 36721, 10, -4 }, { 2, 10, 0 }, { 39329, 10, -4 }, { 22608, 10, -4 }, { 32273, 10, -4 }, { 44724, 10, -4 }, { 30223, 10, -4 }, { 51163, 10, -4 }, { 66032, 10, -4 }, { 66032, 10, -4 }, { 22905, 10, -4 }, { 18835, 10, -4 }, { 20882, 10, -4 }, { 70334, 10, -4 }, { 41096, 10, -4 }, { 14008, 10, -4 }, { 45321, 10, -4 }, { 18233, 10, -4 }, { 3389, 10, -3 } }, y { { -8036, 10, -4 }, { -28253, 10, -4 }, { -35806, 10, -4 }, { -41158, 10, -4 }, { 8223, 10, -4 }, { -21126, 10, -4 }, { -3999, 10, -4 }, { -11126, 10, -4 }, { -11084, 10, -4 }, { -24216, 10, -4 }, { -21167, 10, -4 }, { -16126, 10, -4 }, { -33727, 10, -4 }, { 5655, 10, -4 }, { 12741, 10, -4 }, { 22394, 10, -4 }, { 24963, 10, -4 }, { 2948, 10, -3 }, { 34617, 10, -4 }, { 39134, 10, -4 }, { 41702, 10, -4 }, { -2728, 10, -4 }, { -13451, 10, -4 }, { -286, 10, -2 }, { -20275, 10, -4 }, { -11977, 10, -4 }, { -5591, 10, -4 }, { 15372, 10, -4 }, { 7669, 10, -4 }, { -41702, 10, -4 }, { 2057, 10, -3 }, { 27888, 10, -4 }, { 36209, 10, -4 }, { 43527, 10, -4 }, { 47688, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 16, 16, 17, 18, 19, 20 }, aid2 { 22, 7, 13, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 464, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371C07338004000000000000000000000005801600000003000 00000580000000010000001E04100800000C28C5D804B00883C00208880221D218000200006000 100888818800880A603AA09531946000209600B888071888808E00000000000000000000000000 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 "(5R)-7-oxo-6-[(2-phenylacetyl)amino]-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 "(5R)-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicy clo[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 "(5R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabi cyclo[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 "(5R)-7-oxo-6-[(2-phenylacetyl)amino]-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 "(5R)-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-az abicyclo[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 "(5R)-7-keto-6-[(2-phenylacetyl)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/C14H14N2O4S/c17-10(6-8-4-2-1-3-5-8)15-11-12(18)16 -9(14(19)20)7-21-13(11)16/h1-5,9,11,13H,6-7H2,(H,15,17)(H,19,20)/t9?,11?,13-/m 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PNALHQNFJYWEST-QEIKUCIBSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 12, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "306.06742811" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H14N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "306.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)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 "2021.10.14" }, value fval { 112, 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 "306.06742811" } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }