PC-Compounds ::= { { id { id cid 68144630 }, 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, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 17, 17, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 17, 16, 19, 39, 18, 19, 20, 24, 47, 24, 12, 15, 16, 13, 20, 36, 18, 22, 37, 13, 30, 16, 31, 15, 17, 18, 19, 32, 33, 34, 35, 21, 23, 24, 38, 40, 41, 42, 25, 26, 27, 43, 28, 44, 29, 45, 29, 46, 48 }, order { single, single, double, single, single, double, double, double, single, single, 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 12, above 1, top 9, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 12, bottom 16, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 15, top 17, bottom 18, below 19, parity any, type tetrahedral }, tetrahedral { center 21, above 20, top 23, bottom 24, 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 }, conformers { { x { { 5366, 10, -3 }, { 7946, 10, -3 }, { 45, 10, -1 }, { 25603, 10, -4 }, { 3234, 10, -3 }, { 91732, 10, -4 }, { 100629, 10, -4 }, { 83908, 10, -4 }, { 6232, 10, -3 }, { 7946, 10, -3 }, { 3, 10, 0 }, { 6232, 10, -3 }, { 72403, 10, -4 }, { 45, 10, -1 }, { 5366, 10, -3 }, { 72403, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 89124, 10, -4 }, { 96181, 10, -4 }, { 2, 10, 0 }, { 105845, 10, -4 }, { 93573, 10, -4 }, { 108454, 10, -4 }, { 112902, 10, -4 }, { 118118, 10, -4 }, { 122567, 10, -4 }, { 125175, 10, -4 }, { 64504, 10, -4 }, { 70013, 10, -4 }, { 57646, 10, -4 }, { 49675, 10, -4 }, { 38894, 10, -4 }, { 4288, 10, -3 }, { 77843, 10, -4 }, { 331, 10, -2 }, { 90189, 10, -4 }, { 419, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 104078, 10, -4 }, { 111285, 10, -4 }, { 119735, 10, -4 }, { 126942, 10, -4 }, { 99012, 10, -4 }, { 131167, 10, -4 } }, y { { -416, 10, -3 }, { 17967, 10, -4 }, { 2816, 10, -3 }, { 1426, 10, -3 }, { 25929, 10, -4 }, { 5935, 10, -4 }, { -27544, 10, -4 }, { -23027, 10, -4 }, { 1084, 10, -3 }, { -6287, 10, -4 }, { 2179, 10, -4 }, { 84, 10, -3 }, { 798, 10, -4 }, { 1084, 10, -3 }, { 1584, 10, -3 }, { 10881, 10, -4 }, { 84, 10, -3 }, { 1084, 10, -3 }, { 195, 10, -2 }, { -3719, 10, -4 }, { -10805, 10, -4 }, { 2179, 10, -4 }, { -8236, 10, -4 }, { -20458, 10, -4 }, { 1418, 10, -4 }, { -15322, 10, -4 }, { 3986, 10, -4 }, { -12754, 10, -4 }, { -31, 10, -2 }, { -7375, 10, -4 }, { -4922, 10, -4 }, { 20589, 10, -4 }, { 20589, 10, -4 }, { 1916, 10, -4 }, { -4986, 10, -4 }, { -12273, 10, -4 }, { -319, 10, -3 }, { -12397, 10, -4 }, { 3353, 10, -3 }, { 8379, 10, -4 }, { 2179, 10, -4 }, { -4021, 10, -4 }, { 5811, 10, -4 }, { -21307, 10, -4 }, { 9971, 10, -4 }, { -17147, 10, -4 }, { -3353, 10, -3 }, { -1507, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 21, 23, 23, 25, 26, 27, 28 }, aid2 { 30, 10, 18, 24, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 739, 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 4 }, { 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 '00000371E07B38004000000000000000000000005800000000003C40 00000000160000010000001E04100800000F28C5D804B20883C00208880221D218000200006000 1008888188008808603EA8D53194600026F601A8880798C8E08E80000000000000000000000000 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 "(6R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-3-(methylcarbamo yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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 "(6R)-7-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3-(methylcar bamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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 "(6R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(methylc arbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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 "(6R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(methylcarbamoy l)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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 "(6R)-3-(methylcarbamoyl)-8-oxidanylidene-7-[(3-oxidanyl-3- oxidanylidene-2-phenyl-propanoyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-car boxylic 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 "(6R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-8-keto-3-(methyl carbamoyl)-5-thia-1-azabicyclo[4.2.0]octane-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/C18H19N3O7S/c1-19-16(26)18(17(27)28)7-21-13(23)11 (14(21)29-8-18)20-12(22)10(15(24)25)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3,(H, 19,26)(H,20,22)(H,24,25)(H,27,28)/t10?,11?,14-,18?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LBSGKUMVWBQTPS-GIKSNMOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 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 "421.09437113" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19N3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C1(CN2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)SC1)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 "CNC(=O)C1(CN2[C@@H](C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)SC1) 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 { 178, 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 "421.09437113" } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }