PC-Compounds ::= { { id { id cid 70529426 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 10, 11, 14, 34, 14, 16, 8, 11, 12, 9, 16, 26, 9, 24, 11, 25, 12, 13, 14, 15, 27, 28, 29, 30, 31, 17, 18, 32, 33, 19, 20, 21, 35, 22, 36, 23, 37, 23, 38, 39 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 13, below 14, 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 }, conformers { { x { { 92365, 10, -4 }, { 65715, 10, -4 }, { 105287, 10, -4 }, { 115468, 10, -4 }, { 53442, 10, -4 }, { 82854, 10, -4 }, { 65715, 10, -4 }, { 82854, 10, -4 }, { 72771, 10, -4 }, { 98242, 10, -4 }, { 72771, 10, -4 }, { 92365, 10, -4 }, { 106333, 10, -4 }, { 106333, 10, -4 }, { 95455, 10, -4 }, { 5605, 10, -3 }, { 48994, 10, -4 }, { 39329, 10, -4 }, { 36721, 10, -4 }, { 32273, 10, -4 }, { 27056, 10, -4 }, { 22608, 10, -4 }, { 2, 10, 0 }, { 81542, 10, -4 }, { 67041, 10, -4 }, { 67332, 10, -4 }, { 102688, 10, -4 }, { 111349, 10, -4 }, { 109977, 10, -4 }, { 91306, 10, -4 }, { 101519, 10, -4 }, { 5408, 10, -3 }, { 46385, 10, -4 }, { 110303, 10, -4 }, { 41096, 10, -4 }, { 3389, 10, -3 }, { 2544, 10, -3 }, { 18233, 10, -4 }, { 14008, 10, -4 } }, y { { 631, 10, -3 }, { -13907, 10, -4 }, { 14043, 10, -4 }, { 3, 10, -3 }, { -1876, 10, -4 }, { -678, 10, -3 }, { 10347, 10, -4 }, { 322, 10, -3 }, { 3261, 10, -4 }, { -178, 10, -3 }, { -6822, 10, -4 }, { -9871, 10, -4 }, { -7658, 10, -4 }, { 4097, 10, -4 }, { -19381, 10, -4 }, { 7778, 10, -4 }, { 14864, 10, -4 }, { 12296, 10, -4 }, { 2642, 10, -4 }, { 19381, 10, -4 }, { 73, 10, -4 }, { 16813, 10, -4 }, { 7159, 10, -4 }, { 11618, 10, -4 }, { 894, 10, -4 }, { 16332, 10, -4 }, { -12674, 10, -4 }, { -11302, 10, -4 }, { -2642, 10, -4 }, { -23989, 10, -4 }, { -2067, 10, -3 }, { 1841, 10, -3 }, { 20488, 10, -4 }, { 17687, 10, -4 }, { -1751, 10, -4 }, { 25367, 10, -4 }, { -5912, 10, -4 }, { 21206, 10, -4 }, { 5567, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 10, 18, 18, 19, 20, 21, 22 }, aid2 { 24, 7, 13, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 572, 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 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 '00000371E07B38004000000000000000000000005801600000003000 00000580000000010000001E04100800000C28C5D804B20883C00208880225D258000200006002 1008888188008808603AA0953194600022D600A888071888808E00000000000000000000000000 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 "(5R)-3-methyl-2-methylene-7-oxo-6-[(2-phenylacetyl)amino]- 4-thia-1-azabicyclo[3.2.0]heptane-3-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 "(5R)-3-methyl-2-methylene-7-oxo-6-[(1-oxo-2-phenylethyl)am ino]-4-thia-1-azabicyclo[3.2.0]heptane-3-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 "(5R)-3-methyl-2-methylidene-7-oxo-6-[(2-phenylacety l)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-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 "(5R)-3-methyl-2-methylidene-7-oxo-6-[(2-phenylacetyl)amino ]-4-thia-1-azabicyclo[3.2.0]heptane-3-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 "(5R)-3-methyl-2-methylidene-7-oxidanylidene-6-(2-phenyleth anoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-3-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 "(5R)-7-keto-3-methyl-2-methylene-6-[(2-phenylacetyl)amino] -4-thia-1-azabicyclo[3.2.0]heptane-3-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/C16H16N2O4S/c1-9-16(2,15(21)22)23-14-12(13(20)18( 9)14)17-11(19)8-10-6-4-3-5-7-10/h3-7,12,14H,1,8H2,2H3,(H,17,19)(H,21,22)/t12?, 14-,16?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MYWAUIBARURSTF-CXOJTPOUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "332.08307817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H16N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.4" }, { 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(=C)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 "2021.05.07" }, value sval "CC1(C(=C)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 "2021.05.07" }, value fval { 112, 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 "332.08307817" } }, count { heavy-atom 23, 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 } } }