PC-Compounds ::= { { id { id cid 70568817 }, 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, 45, 46, 47, 48 }, element { s, o, o, o, o, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 12, 11, 13, 16, 13, 14, 8, 11, 12, 9, 14, 34, 9, 10, 29, 11, 30, 31, 32, 13, 33, 15, 17, 35, 36, 18, 37, 38, 19, 20, 21, 22, 23, 39, 24, 40, 26, 41, 27, 42, 25, 43, 25, 44, 45, 28, 46, 28, 47, 48 }, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 13, below 33, 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, 45, 46, 47, 48 }, conformers { { x { { 61425, 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 }, { 55547, 10, -4 }, { 58637, 10, -4 }, { 31505, 10, -4 }, { 24449, 10, -4 }, { 71509, 10, -4 }, { 27056, 10, -4 }, { 8129, 10, -3 }, { 2, 10, 0 }, { 36721, 10, -4 }, { 8438, 10, -3 }, { 87982, 10, -4 }, { 22608, 10, -4 }, { 39329, 10, -4 }, { 32273, 10, -4 }, { 94162, 10, -4 }, { 97763, 10, -4 }, { 100853, 10, -4 }, { 45079, 10, -4 }, { 30223, 10, -4 }, { 60916, 10, -4 }, { 53025, 10, -4 }, { 51163, 10, -4 }, { 22905, 10, -4 }, { 18835, 10, -4 }, { 20882, 10, -4 }, { 65369, 10, -4 }, { 71292, 10, -4 }, { 14008, 10, -4 }, { 41096, 10, -4 }, { 80232, 10, -4 }, { 86066, 10, -4 }, { 18233, 10, -4 }, { 45321, 10, -4 }, { 3389, 10, -3 }, { 96078, 10, -4 }, { 101912, 10, -4 }, { 106918, 10, -4 } }, y { { -7485, 10, -4 }, { -19612, 10, -4 }, { -27164, 10, -4 }, { -32517, 10, -4 }, { 16865, 10, -4 }, { -12484, 10, -4 }, { 4642, 10, -4 }, { -2485, 10, -4 }, { -2443, 10, -4 }, { 606, 10, -4 }, { -12526, 10, -4 }, { -15575, 10, -4 }, { -25085, 10, -4 }, { 14296, 10, -4 }, { 21382, 10, -4 }, { -36675, 10, -4 }, { 31036, 10, -4 }, { -38754, 10, -4 }, { 38122, 10, -4 }, { 33604, 10, -4 }, { -48265, 10, -4 }, { -31323, 10, -4 }, { 47775, 10, -4 }, { 43258, 10, -4 }, { 50344, 10, -4 }, { -50344, 10, -4 }, { -33402, 10, -4 }, { -42912, 10, -4 }, { 3641, 10, -4 }, { -481, 10, -3 }, { 3706, 10, -4 }, { 627, 10, -3 }, { -19959, 10, -4 }, { 305, 10, -3 }, { 24014, 10, -4 }, { 16311, 10, -4 }, { -37538, 10, -4 }, { -42871, 10, -4 }, { 36529, 10, -4 }, { 29211, 10, -4 }, { -52872, 10, -4 }, { -25426, 10, -4 }, { 52168, 10, -4 }, { 4485, 10, -3 }, { 56329, 10, -4 }, { -5624, 10, -3 }, { -28794, 10, -4 }, { -44201, 10, -4 } }, style { annotation { wavy, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 12, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 10, 7, 13, 19, 20, 21, 22, 23, 24, 26, 27, 25, 25, 28, 28 } } } } } }, 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 { 601, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 7 }, { 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 '00000371E07B38004000000000000000000000005801600000003060 00000580000000014000001E04100000000C28E5D806B00883C00408880221D218000200006000 100888818808880A663AA0B53997300024D601B8A80798C8A08E00000000000000000000000000 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 "benzyl (6S)-7-oxo-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carb oxylate" }, { 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)-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-3-thia-1-azabicy clo[3.2.0]heptane-2-carboxylic acid (phenylmethyl) ester" }, { 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 "benzyl (6S)-7-oxo-6-[(2-phenylacetyl)amino]-3-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 "benzyl (6S)-7-oxo-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carb oxylate" }, { 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 "(phenylmethyl) (6S)-7-oxidanylidene-6-(2-phenylethanoylamino)-3-thia-1-azabicyclo[3.2.0]hept ane-2-carboxylate" }, { 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)-7-keto-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[ 3.2.0]heptane-2-carboxylic acid benzyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N2O4S/c24-17(11-14-7-3-1-4-8-14)22-18-16-13 -28-20(23(16)19(18)25)21(26)27-12-15-9-5-2-6-10-15/h1-10,16,18,20H,11-13H2,(H, 22,24)/t16?,18-,20?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCVJJEZXVYCUTP-IPCDKGFNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "396.11437830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C(C(=O)N2C(S1)C(=O)OCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2[C@@H](C(=O)N2C(S1)C(=O)OCC3=CC=CC=C3)NC(=O)CC4=CC=CC= C4" }, { 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 { 101, 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 "396.11437830" } }, count { heavy-atom 28, 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 } } }