PC-Compounds ::= { { id { id cid 59973088 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 25, 26, 15, 19, 37, 19, 20, 10, 27, 13, 15, 16, 14, 20, 31, 22, 24, 26, 26, 41, 42, 14, 29, 15, 30, 18, 19, 18, 32, 33, 21, 22, 23, 34, 24, 35, 36, 25, 38, 28, 39, 40, 43, 44, 45 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 8, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 13, bottom 15, below 30, parity any, type tetrahedral }, planar { left 10, ltop -1, lbottom 7, right 22, rtop 24, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 114322, 10, -4 }, { 7178, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 84053, 10, -4 }, { 76229, 10, -4 }, { 54641, 10, -4 }, { 7178, 10, -3 }, { 85893, 10, -4 }, { 101769, 10, -4 }, { 118063, 10, -4 }, { 54641, 10, -4 }, { 64724, 10, -4 }, { 64724, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 81445, 10, -4 }, { 2866, 10, -3 }, { 88501, 10, -4 }, { 2, 10, 0 }, { 98166, 10, -4 }, { 105924, 10, -4 }, { 111754, 10, -4 }, { 73621, 10, -4 }, { 80677, 10, -4 }, { 56233, 10, -4 }, { 62334, 10, -4 }, { 70163, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 105587, 10, -4 }, { 68007, 10, -4 }, { 70054, 10, -4 }, { 124185, 10, -4 }, { 115853, 10, -4 }, { 76284, 10, -4 }, { 85052, 10, -4 }, { 8507, 10, -3 } }, y { { -2797, 10, -4 }, { -7753, 10, -4 }, { 1933, 10, -3 }, { 32203, 10, -4 }, { 32203, 10, -4 }, { 7298, 10, -4 }, { -21664, 10, -4 }, { 12203, 10, -4 }, { -4924, 10, -4 }, { -19095, 10, -4 }, { 2455, 10, -4 }, { 967, 10, -3 }, { 2203, 10, -4 }, { 2162, 10, -4 }, { 12244, 10, -4 }, { 17203, 10, -4 }, { 2203, 10, -4 }, { 12203, 10, -4 }, { 27203, 10, -4 }, { -2356, 10, -4 }, { 17203, 10, -4 }, { -9441, 10, -4 }, { 12203, 10, -4 }, { -6873, 10, -4 }, { -13182, 10, -4 }, { 1912, 10, -4 }, { -31317, 10, -4 }, { -38403, 10, -4 }, { -3789, 10, -4 }, { -3559, 10, -4 }, { -10909, 10, -4 }, { 328, 10, -3 }, { -3623, 10, -4 }, { 23403, 10, -4 }, { 15303, 10, -4 }, { 6003, 10, -4 }, { 38403, 10, -4 }, { -19373, 10, -4 }, { -28686, 10, -4 }, { -36389, 10, -4 }, { 8688, 10, -4 }, { 15463, 10, -4 }, { -42778, 10, -4 }, { -42796, 10, -4 }, { -34028, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic }, aid1 { 2, 2, 11, 11, 13, 14, 24 }, aid2 { 25, 26, 24, 26, 1, 9, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 771, 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 10 }, { 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 3 }, { 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 '00000371E07BB8006000000000000000000000005801600000002000 00000000100000018000001E04140800000C28E5D606A39913D81208AC0325F27C0000F0A9610A 39080895B820588A649820C421141000001602B091200000000000000000000000000000000000 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 "7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amin o]-8-oxo-3-vinyl-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 "7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl] amino]-3-ethenyl-8-oxo-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 "7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino acetyl]amino]-3-ethenyl-8-oxo-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 "7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl] amino]-3-ethenyl-8-oxo-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 "7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethan oyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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 "7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]ami no]-8-keto-3-vinyl-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/C16H17N5O5S2/c1-3-7-5-27-14-10(13(23)21(14)11(7)1 5(24)25)19-12(22)9(20-26-4-2)8-6-28-16(17)18-8/h3,6,10,14H,1,4-5H2,2H3,(H2,17, 18)(H,19,22)(H,24,25)/b20-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BFCOEPIZRLNQOP-UKWGHVSLSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 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 "423.06711101" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H17N5O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)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 "CCO/N=C(/C1=CSC(=N1)N)\C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)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 { 201, 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 "423.06711101" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }