PC-Compounds ::= { { id { id cid 70516524 }, 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, 49, 50, 51, 52, 53, 54 }, element { s, o, 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, 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, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 17, 18, 18, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 16, 13, 16, 17, 19, 44, 19, 22, 27, 22, 11, 13, 14, 12, 17, 37, 12, 35, 13, 36, 15, 19, 16, 20, 18, 21, 22, 38, 39, 40, 41, 23, 24, 25, 42, 26, 43, 28, 45, 28, 46, 29, 47, 48, 49, 30, 31, 32, 50, 33, 51, 34, 52, 34, 53, 54 }, order { single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 11, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 18, above 17, top 21, bottom 22, below 38, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 3732, 10, -3 }, { 6312, 10, -3 }, { 2, 10, 0 }, { 75393, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 8429, 10, -3 }, { 67569, 10, -4 }, { 45981, 10, -4 }, { 6312, 10, -3 }, { 45981, 10, -4 }, { 56064, 10, -4 }, { 56064, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72785, 10, -4 }, { 79841, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 89506, 10, -4 }, { 77233, 10, -4 }, { 92114, 10, -4 }, { 96562, 10, -4 }, { 101778, 10, -4 }, { 106227, 10, -4 }, { 81682, 10, -4 }, { 108835, 10, -4 }, { 88738, 10, -4 }, { 98403, 10, -4 }, { 8613, 10, -3 }, { 105459, 10, -4 }, { 93187, 10, -4 }, { 102851, 10, -4 }, { 48164, 10, -4 }, { 53673, 10, -4 }, { 61503, 10, -4 }, { 73849, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 87739, 10, -4 }, { 94945, 10, -4 }, { 2866, 10, -3 }, { 103395, 10, -4 }, { 110602, 10, -4 }, { 76068, 10, -4 }, { 78115, 10, -4 }, { 114827, 10, -4 }, { 10002, 10, -3 }, { 80138, 10, -4 }, { 111451, 10, -4 }, { 9157, 10, -3 }, { 107226, 10, -4 } }, y { { 7831, 10, -4 }, { 29958, 10, -4 }, { 7831, 10, -4 }, { 17927, 10, -4 }, { 42831, 10, -4 }, { 42831, 10, -4 }, { -15552, 10, -4 }, { -11035, 10, -4 }, { 22831, 10, -4 }, { 5704, 10, -4 }, { 12831, 10, -4 }, { 1279, 10, -3 }, { 22873, 10, -4 }, { 27831, 10, -4 }, { 22831, 10, -4 }, { 12831, 10, -4 }, { 8273, 10, -4 }, { 1187, 10, -4 }, { 37831, 10, -4 }, { 27831, 10, -4 }, { 3755, 10, -4 }, { -8467, 10, -4 }, { 13409, 10, -4 }, { -333, 10, -3 }, { 15978, 10, -4 }, { -762, 10, -4 }, { -25206, 10, -4 }, { 8892, 10, -4 }, { -32292, 10, -4 }, { -29724, 10, -4 }, { -41946, 10, -4 }, { -36809, 10, -4 }, { -49031, 10, -4 }, { -46463, 10, -4 }, { 4617, 10, -4 }, { 7069, 10, -4 }, { -281, 10, -4 }, { -405, 10, -4 }, { 33201, 10, -4 }, { 30931, 10, -4 }, { 22462, 10, -4 }, { 17802, 10, -4 }, { -9316, 10, -4 }, { 49031, 10, -4 }, { 21963, 10, -4 }, { -5155, 10, -4 }, { -22574, 10, -4 }, { -30278, 10, -4 }, { 10485, 10, -4 }, { -23738, 10, -4 }, { -43538, 10, -4 }, { -35217, 10, -4 }, { -55017, 10, -4 }, { -50856, 10, -4 } }, style { annotation { wedge-up, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 18, 21, 21, 23, 24, 25, 26, 29, 29, 30, 31, 32, 33 }, aid2 { 35, 10, 17, 23, 24, 25, 26, 28, 28, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 905, 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 8 }, { 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 8 }, { 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 '00000371E07B38004000000000000000000000005800000000003060 80000000100000014000001E04100800000D28E5D806B20883C00608880225D258000200006000 100888818808C80A663EA8B53996300026F601B8B94798C8E08E80000000000000000000000000 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 "(6S)-7-[(3-benzyloxy-3-oxo-2-phenyl-propanoyl)amino]-3-met hyl-4,8-dioxo-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 "(6S)-7-[(1,3-dioxo-2-phenyl-3-phenylmethoxypropyl)amino]-3 -methyl-4,8-dioxo-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 "(6S)-3-methyl-4,8-dioxo-7-[(3-oxo-2-phenyl-3-phenyl methoxypropanoyl)amino]-5-thia-1-azabicyclo[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 "(6S)-3-methyl-4,8-dioxo-7-[(3-oxo-2-phenyl-3-phenylmethoxy propanoyl)amino]-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 "(6S)-3-methyl-4,8-bis(oxidanylidene)-7-[(3-oxidanylidene-2 -phenyl-3-phenylmethoxy-propanoyl)amino]-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 "(6S)-7-[(3-benzoxy-3-keto-2-phenyl-propanoyl)amino]-4,8-di keto-3-methyl-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/C24H20N2O7S/c1-13-18(22(29)30)26-20(28)17(21(26)3 4-24(13)32)25-19(27)16(15-10-6-3-7-11-15)23(31)33-12-14-8-4-2-5-9-14/h2-11,16- 17,21H,12H2,1H3,(H,25,27)(H,29,30)/t16?,17?,21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IGKYOYVPTOQDAJ-BPZDKFOGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "480.09912215" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H20N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.5" }, { 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(C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)SC 1=O)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(N2[C@H](C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C 4)SC1=O)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 { 155, 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 "480.09912215" } }, count { heavy-atom 34, 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 } } }