PC-Compounds ::= { { id { id cid 57324992 }, 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, 59 }, element { s, s, s, 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, 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, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 29, 31, 32, 33, 33, 33, 34, 35, 35, 37, 39, 39, 39 }, aid2 { 20, 25, 29, 37, 38, 22, 27, 47, 27, 28, 16, 39, 34, 35, 54, 36, 20, 22, 23, 21, 28, 44, 30, 33, 34, 17, 30, 31, 36, 52, 32, 38, 38, 58, 59, 21, 40, 22, 41, 24, 27, 25, 26, 42, 43, 29, 45, 46, 31, 30, 32, 37, 35, 48, 49, 36, 50, 51, 53, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 12, bottom 21, below 40, parity any, type tetrahedral }, tetrahedral { center 21, above 13, top 20, bottom 22, below 41, parity any, type tetrahedral }, planar { left 16, ltop -1, lbottom 8, right 31, rtop 28, 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, 59 }, conformers { { x { { 80622, 10, -4 }, { 54641, 10, -4 }, { 146395, 10, -4 }, { 106421, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 118694, 10, -4 }, { 127591, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 106421, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 120534, 10, -4 }, { 3732, 10, -3 }, { 140566, 10, -4 }, { 158292, 10, -4 }, { 89282, 10, -4 }, { 99365, 10, -4 }, { 99365, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 116086, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 123142, 10, -4 }, { 132807, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 13641, 10, -3 }, { 148963, 10, -4 }, { 124983, 10, -4 }, { 90874, 10, -4 }, { 96975, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 104804, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 71962, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 3732, 10, -3 }, { 133044, 10, -4 }, { 23291, 10, -4 }, { 118997, 10, -4 }, { 123366, 10, -4 }, { 130968, 10, -4 }, { 163118, 10, -4 }, { 159249, 10, -4 } }, y { { -4081, 10, -4 }, { 919, 10, -4 }, { 627, 10, -4 }, { 18046, 10, -4 }, { 30919, 10, -4 }, { 30919, 10, -4 }, { 6014, 10, -4 }, { -27465, 10, -4 }, { 10919, 10, -4 }, { -14081, 10, -4 }, { 30919, 10, -4 }, { 10919, 10, -4 }, { -6208, 10, -4 }, { 10919, 10, -4 }, { 25919, 10, -4 }, { -20379, 10, -4 }, { 30919, 10, -4 }, { -14466, 10, -4 }, { -1264, 10, -3 }, { 919, 10, -4 }, { 877, 10, -4 }, { 1096, 10, -3 }, { 15919, 10, -4 }, { 10919, 10, -4 }, { 919, 10, -4 }, { 15919, 10, -4 }, { 25919, 10, -4 }, { -364, 10, -3 }, { 10919, 10, -4 }, { 15919, 10, -4 }, { -10725, 10, -4 }, { -8157, 10, -4 }, { 919, 10, -4 }, { 15919, 10, -4 }, { -4081, 10, -4 }, { 25919, 10, -4 }, { 1171, 10, -4 }, { -9037, 10, -4 }, { -37119, 10, -4 }, { -5073, 10, -4 }, { -4843, 10, -4 }, { 1995, 10, -4 }, { -4907, 10, -4 }, { -12194, 10, -4 }, { 20668, 10, -4 }, { 20668, 10, -4 }, { 37119, 10, -4 }, { -4907, 10, -4 }, { 1995, 10, -4 }, { 1745, 10, -4 }, { -5158, 10, -4 }, { 37119, 10, -4 }, { 6378, 10, -4 }, { -17181, 10, -4 }, { -35502, 10, -4 }, { -43104, 10, -4 }, { -38736, 10, -4 }, { -8748, 10, -4 }, { -18766, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 15, 15, 16, 17, 18, 18, 20, 21, 32, 34 }, aid2 { 37, 38, 30, 34, 17, 30, 31, 36, 32, 38, 1, 13, 37, 36 } } } } } }, 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 { 122, 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 15 }, { 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 10 }, { 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 '00000371E07BFC006000000000000000000000005801600000002040 00000000100000018000001E041C0800000C28E5D606A39913FA1208AC0307F27C0010F0A9610A 39130895B8205882749A20CC21141000009E02B811221000000000000000000000000000000000 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-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3 -[2-[4-(2-hydroxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-thioxo-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-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amin o]-3-[2-[4-(2-hydroxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylideneet hyl]-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-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amin o]-3-[2-[4-(2-hydroxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanyl ideneethyl]-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-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amin o]-3-[2-[4-(2-hydroxyethyl)-5,6-dioxo-1H-1,2,4-triazin-3-yl]-2-sulfanylideneet hyl]-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-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl] amino]-3-[2-[4-(2-hydroxyethyl)-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]- 2-sulfanylidene-ethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-c arboxylic 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-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]- 3-[2-[4-(2-hydroxyethyl)-5,6-diketo-1H-1,2,4-triazin-3-yl]-2-thioxo-ethyl]-8-k eto-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/C20H20N8O8S3/c1-36-26-10(8-6-39-20(21)22-8)14(30) 23-11-16(32)28-12(19(34)35)7(5-38-18(11)28)4-9(37)13-24-25-15(31)17(33)27(13)2 -3-29/h6,11,18,29H,2-5H2,1H3,(H2,21,22)(H,23,30)(H,25,31)(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HSLFAVICAKOURY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -23, 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 "596.05662315" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20N8O8S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "596.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CC(=S)C4=NNC( =O)C(=O)N4CCO)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 "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CC(=S)C4=NNC( =O)C(=O)N4CCO)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 { 315, 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 "596.05662315" } }, count { heavy-atom 39, 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 1, tautomers -1 } } }