PC-Compounds ::= { { id { id cid 45479726 }, 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, 55, 56, 57, 58 }, element { s, s, s, na, o, o, o, o, o, o, o, o, n, n, n, n, n, 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, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 5, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 32, 33, 34, 34, 34, 35, 38, 38, 38 }, aid2 { 21, 26, 27, 31, 33, 37, 23, 28, 46, 28, 29, 16, 38, 35, 36, 57, 58, 21, 23, 24, 22, 29, 43, 19, 31, 34, 30, 31, 35, 32, 37, 36, 48, 37, 55, 56, 22, 39, 23, 40, 25, 28, 26, 27, 41, 42, 44, 45, 30, 32, 33, 47, 49, 50, 51, 36, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 1, top 13, bottom 22, below 39, parity any, type tetrahedral }, tetrahedral { center 22, above 14, top 21, bottom 23, below 40, parity any, type tetrahedral }, planar { left 16, ltop -1, lbottom 9, right 30, rtop 29, rbottom 32, parity any, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 60622, 10, -4 }, { 34641, 10, -4 }, { 126395, 10, -4 }, { 69058, 10, -4 }, { 86421, 10, -4 }, { 51962, 10, -4 }, { 69282, 10, -4 }, { 98694, 10, -4 }, { 107591, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 71559, 10, -4 }, { 69282, 10, -4 }, { 86421, 10, -4 }, { 1732, 10, -3 }, { 100534, 10, -4 }, { 25981, 10, -4 }, { 120566, 10, -4 }, { 866, 10, -3 }, { 138292, 10, -4 }, { 69282, 10, -4 }, { 79365, 10, -4 }, { 79365, 10, -4 }, { 60622, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 60622, 10, -4 }, { 96086, 10, -4 }, { 103142, 10, -4 }, { 25981, 10, -4 }, { 112807, 10, -4 }, { 11641, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 128963, 10, -4 }, { 104983, 10, -4 }, { 70874, 10, -4 }, { 76975, 10, -4 }, { 45856, 10, -4 }, { 49841, 10, -4 }, { 84804, 10, -4 }, { 47287, 10, -4 }, { 39316, 10, -4 }, { 51962, 10, -4 }, { 113044, 10, -4 }, { 3291, 10, -4 }, { 1112, 10, -3 }, { 1732, 10, -3 }, { 23521, 10, -4 }, { 98997, 10, -4 }, { 103366, 10, -4 }, { 110968, 10, -4 }, { 143118, 10, -4 }, { 139249, 10, -4 }, { 76928, 10, -4 }, { 6619, 10, -3 } }, y { { 39023, 10, -4 }, { 54023, 10, -4 }, { 43732, 10, -4 }, { 104036, 10, -4 }, { 6115, 10, -3 }, { 74023, 10, -4 }, { 74023, 10, -4 }, { 49118, 10, -4 }, { 15639, 10, -4 }, { 84023, 10, -4 }, { 74023, 10, -4 }, { 129052, 10, -4 }, { 54023, 10, -4 }, { 36896, 10, -4 }, { 54023, 10, -4 }, { 22725, 10, -4 }, { 69023, 10, -4 }, { 28638, 10, -4 }, { 59023, 10, -4 }, { 30464, 10, -4 }, { 44023, 10, -4 }, { 43982, 10, -4 }, { 54065, 10, -4 }, { 59023, 10, -4 }, { 54023, 10, -4 }, { 44023, 10, -4 }, { 59023, 10, -4 }, { 69023, 10, -4 }, { 39464, 10, -4 }, { 32379, 10, -4 }, { 59023, 10, -4 }, { 34947, 10, -4 }, { 44276, 10, -4 }, { 44023, 10, -4 }, { 74023, 10, -4 }, { 69023, 10, -4 }, { 34067, 10, -4 }, { 5985, 10, -4 }, { 38031, 10, -4 }, { 38261, 10, -4 }, { 451, 10, -2 }, { 38197, 10, -4 }, { 30911, 10, -4 }, { 63773, 10, -4 }, { 63773, 10, -4 }, { 80223, 10, -4 }, { 49482, 10, -4 }, { 55923, 10, -4 }, { 44023, 10, -4 }, { 37823, 10, -4 }, { 44023, 10, -4 }, { 7602, 10, -4 }, { 0, 10, 0 }, { 4368, 10, -4 }, { 34356, 10, -4 }, { 24339, 10, -4 }, { 132152, 10, -4 }, { 132152, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 3, 3, 15, 15, 16, 17, 17, 18, 18, 19, 21, 22, 32, 35 }, aid2 { 33, 37, 19, 31, 30, 31, 35, 32, 37, 36, 1, 14, 33, 36 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 111, 10, 1 } }, { 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 14 }, { 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 5 }, { 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 '00000371E07BFC206000000000000000000000005801600000002040 00000000100000018000001E041C0800000C28C5D606A39913FA1208AC0305F27C0000F0A9610A 39132895B8205882649820C421141000001602B011200000000000000000000000000000000000 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 "sodium;7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]a mino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thi a-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "sodium;7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoeth yl]amino]-3-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-t hia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "sodium;7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacet yl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]- 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "sodium;7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacet yl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5 -thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "sodium;7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-et hanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfan ylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { 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 "sodium;7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl] amino]-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-th ia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18N8O7S3.Na.H2O/c1-25-18(22-12(28)13(29)23-25 )36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20 -7;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;1H2/q;+1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GSFNZSQZXKBTJB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "595.04639243" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20N8NaO8S3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "595.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC( =N4)N)SC2)C(=O)O.O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC( =N4)N)SC2)C(=O)O.O.[Na+]" }, { 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 { 289, 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 "595.04639243" } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 3, tautomers -1 } } }