PC-Compounds ::= { { id { id cid 60010178 }, 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 }, 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, 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, 18, 18, 19, 19, 19, 21, 22, 22, 22, 23, 24, 25, 27, 27, 27 }, aid2 { 13, 18, 25, 26, 15, 20, 38, 20, 21, 10, 27, 13, 15, 16, 14, 21, 32, 23, 24, 26, 26, 40, 41, 14, 28, 15, 29, 17, 20, 18, 19, 30, 31, 22, 33, 34, 23, 35, 36, 37, 24, 25, 39, 42, 43, 44 }, 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, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 8, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 13, bottom 15, below 29, parity any, type tetrahedral }, planar { left 10, ltop -1, lbottom 7, right 23, rtop 24, rbottom 21, 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 }, conformers { { x { { 45981, 10, -4 }, { 111754, 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 }, { 105924, 10, -4 }, { 123651, 10, -4 }, { 54641, 10, -4 }, { 64724, 10, -4 }, { 64724, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81445, 10, -4 }, { 2, 10, 0 }, { 88501, 10, -4 }, { 98166, 10, -4 }, { 101769, 10, -4 }, { 114322, 10, -4 }, { 73621, 10, -4 }, { 56233, 10, -4 }, { 62334, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 70163, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3732, 10, -3 }, { 98403, 10, -4 }, { 128477, 10, -4 }, { 124608, 10, -4 }, { 67635, 10, -4 }, { 72004, 10, -4 }, { 79606, 10, -4 } }, y { { -634, 10, -3 }, { -1631, 10, -4 }, { 15787, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3755, 10, -4 }, { -25206, 10, -4 }, { 866, 10, -3 }, { -8467, 10, -4 }, { -22638, 10, -4 }, { -16725, 10, -4 }, { -14899, 10, -4 }, { -134, 10, -3 }, { -1381, 10, -4 }, { 8702, 10, -4 }, { 1366, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 2366, 10, -3 }, { -5898, 10, -4 }, { 866, 10, -3 }, { -12984, 10, -4 }, { -10416, 10, -4 }, { -1087, 10, -4 }, { -11296, 10, -4 }, { -3486, 10, -3 }, { -7332, 10, -4 }, { -7102, 10, -4 }, { -263, 10, -4 }, { -7166, 10, -4 }, { -14452, 10, -4 }, { 1841, 10, -3 }, { 1841, 10, -3 }, { 1403, 10, -3 }, { 556, 10, -3 }, { 3291, 10, -4 }, { 3486, 10, -3 }, { 4119, 10, -4 }, { -11007, 10, -4 }, { -21024, 10, -4 }, { -33243, 10, -4 }, { -40846, 10, -4 }, { -36477, 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 "2019.01.04" }, 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 { 727, 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 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 '00000371E073B8006000000000000000000000005801600000002000 00000000100000018000001E04140800000C28C5D606A39913D81208AC0305F27C0000F0A9610A 39000895B8205882649820C421141000001602B811220000000000000000000000000000000000 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-methoxyimino-acetyl]ami no]-3-ethyl-8-oxo-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-methoxyimino-1-oxoethyl ]amino]-3-ethyl-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-methoxyimin oacetyl]amino]-3-ethyl-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-methoxyiminoacetyl ]amino]-3-ethyl-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-methoxyimino-etha noyl]amino]-3-ethyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb oxylic 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-methyloximino-acetyl]am ino]-3-ethyl-8-keto-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/C15H17N5O5S2/c1-3-6-4-26-13-9(12(22)20(13)10(6)14 (23)24)18-11(21)8(19-25-2)7-5-27-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H, 18,21)(H,23,24)/b19-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JAYINDDLNKNXEN-UWVJOHFNSA-N" }, { urn { label "Log P", name "XLogP3", 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 "411.06711101" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17N5O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)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 "CCC1=C(N2C(C(C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)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 { 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 "411.06711101" } }, count { heavy-atom 27, 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 } } }