PC-Compounds ::= { { id { id cid 54111606 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 13, 14, 17, 21, 18, 37, 17, 18, 19, 10, 12, 14, 11, 19, 36, 11, 28, 14, 17, 13, 18, 29, 15, 16, 30, 31, 32, 33, 34, 35, 20, 22, 38, 39, 40, 41, 42, 23, 24, 25, 43, 26, 44, 27, 45, 27, 46, 47 }, order { single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, 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 10, above 1, top 8, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 13, below 29, parity counterclockwise, 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 }, conformers { { x { { 94856, 10, -4 }, { 74412, 10, -4 }, { 83954, 10, -4 }, { 91255, 10, -4 }, { 66634, 10, -4 }, { 107728, 10, -4 }, { 54103, 10, -4 }, { 85346, 10, -4 }, { 65263, 10, -4 }, { 85346, 10, -4 }, { 75263, 10, -4 }, { 94856, 10, -4 }, { 100734, 10, -4 }, { 75263, 10, -4 }, { 108824, 10, -4 }, { 108824, 10, -4 }, { 75284, 10, -4 }, { 97947, 10, -4 }, { 55859, 10, -4 }, { 48212, 10, -4 }, { 83974, 10, -4 }, { 38808, 10, -4 }, { 31161, 10, -4 }, { 37051, 10, -4 }, { 21757, 10, -4 }, { 27647, 10, -4 }, { 2, 10, 0 }, { 84033, 10, -4 }, { 90472, 10, -4 }, { 112469, 10, -4 }, { 11384, 10, -3 }, { 10518, 10, -3 }, { 10518, 10, -3 }, { 11384, 10, -3 }, { 112469, 10, -4 }, { 62174, 10, -4 }, { 93171, 10, -4 }, { 5297, 10, -3 }, { 45123, 10, -4 }, { 90174, 10, -4 }, { 83987, 10, -4 }, { 77774, 10, -4 }, { 3225, 10, -3 }, { 41793, 10, -4 }, { 17015, 10, -4 }, { 26558, 10, -4 }, { 1417, 10, -3 } }, y { { 8543, 10, -4 }, { -14553, 10, -4 }, { 20476, 10, -4 }, { -2458, 10, -3 }, { 20512, 10, -4 }, { -19227, 10, -4 }, { -7731, 10, -4 }, { -4547, 10, -4 }, { 5515, 10, -4 }, { 5453, 10, -4 }, { 5494, 10, -4 }, { -7638, 10, -4 }, { 453, 10, -4 }, { -4589, 10, -4 }, { 633, 10, -3 }, { -5425, 10, -4 }, { 15494, 10, -4 }, { -17148, 10, -4 }, { 2113, 10, -4 }, { 8558, 10, -4 }, { 30476, 10, -4 }, { 5157, 10, -4 }, { 116, 10, -2 }, { -4688, 10, -4 }, { 8199, 10, -4 }, { -8089, 10, -4 }, { -1645, 10, -4 }, { 13851, 10, -4 }, { -12022, 10, -4 }, { 1315, 10, -4 }, { 9975, 10, -4 }, { 11346, 10, -4 }, { -10441, 10, -4 }, { -907, 10, -3 }, { -409, 10, -4 }, { 1089, 10, -3 }, { -30476, 10, -4 }, { 12533, 10, -4 }, { 13933, 10, -4 }, { 30463, 10, -4 }, { 36676, 10, -4 }, { 30489, 10, -4 }, { 17704, 10, -4 }, { -8683, 10, -4 }, { 12194, 10, -4 }, { -14193, 10, -4 }, { -3754, 10, -4 } }, style { annotation { wedge-down, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 22, 22, 23, 24, 25, 26 }, aid2 { 28, 17, 18, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 675, 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 6 }, { 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 00000580000000010000001E04100800000CA8C5D806B20883C00608880221D218000200006000 100888018800880A603EA8953195600026B600B888071888808E00000000000000000000000000 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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenyla cetyl)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 "2021.05.07" }, value sval "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(1-oxo-2-p henylethyl)amino]-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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo -6-[(2-phenylacetyl)amino]-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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenyla cetyl)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 "2021.05.07" }, value sval "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-6-( 2-phenylethanoylamino)-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 "(2S,5R)-6-carbomethoxy-7-keto-3,3-dimethyl-6-[(2-phenylace tyl)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 "2021.05.07" }, value sval "InChI=1S/C18H20N2O6S/c1-17(2)12(13(22)23)20-14(24)18(15(20 )27-17,16(25)26-3)19-11(21)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,19,21)(H ,22,23)/t12-,15+,18?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NHMVWFKFCQZLGW-LYLHDHRRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "392.10420754" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { 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(N2C(S1)C(C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)C(=O)O)C" }, { 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@@H](N2[C@H](S1)C(C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)C (=O)O)C" }, { 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 { 138, 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 "392.10420754" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }