PC-Compounds ::= { { id { id cid 57298820 }, 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, 60, 61, 62, 63, 64, 65, 66 }, element { s, s, s, o, o, o, o, o, o, o, o, o, n, 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, c, c, h, h, h, 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, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 28, 30, 31, 32, 34, 35, 35, 35, 36, 37, 37, 39, 41, 41, 41, 42, 43, 43 }, aid2 { 22, 27, 31, 39, 40, 24, 29, 51, 29, 30, 17, 41, 37, 42, 36, 38, 42, 22, 24, 25, 23, 30, 48, 33, 35, 36, 18, 33, 32, 38, 56, 34, 40, 40, 61, 62, 43, 65, 66, 23, 44, 24, 45, 26, 29, 27, 28, 46, 47, 31, 49, 50, 32, 33, 34, 39, 37, 52, 53, 38, 54, 55, 57, 58, 59, 60, 43, 63, 64 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 22, above 1, top 13, bottom 23, below 44, parity any, type tetrahedral }, tetrahedral { center 23, above 14, top 22, bottom 24, below 45, parity any, type tetrahedral }, planar { left 17, ltop -1, lbottom 8, right 32, rtop 30, rbottom 34, 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, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 94651, 10, -4 }, { 68671, 10, -4 }, { 160425, 10, -4 }, { 120451, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 132724, 10, -4 }, { 141621, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 103312, 10, -4 }, { 120451, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 134564, 10, -4 }, { 5135, 10, -3 }, { 154595, 10, -4 }, { 172321, 10, -4 }, { 25369, 10, -4 }, { 103312, 10, -4 }, { 113394, 10, -4 }, { 113394, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 130116, 10, -4 }, { 68671, 10, -4 }, { 137172, 10, -4 }, { 6001, 10, -3 }, { 146837, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 150439, 10, -4 }, { 162993, 10, -4 }, { 139012, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 104904, 10, -4 }, { 111004, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 118834, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 85991, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 5135, 10, -3 }, { 147073, 10, -4 }, { 133027, 10, -4 }, { 137396, 10, -4 }, { 144998, 10, -4 }, { 177148, 10, -4 }, { 173279, 10, -4 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { -25, 10, -2 }, { 25, 10, -2 }, { 2209, 10, -4 }, { 19627, 10, -4 }, { 325, 10, -2 }, { 325, 10, -2 }, { 7595, 10, -4 }, { -25884, 10, -4 }, { -125, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -4627, 10, -4 }, { 125, 10, -2 }, { 275, 10, -2 }, { -18798, 10, -4 }, { 325, 10, -2 }, { -12885, 10, -4 }, { -11059, 10, -4 }, { -325, 10, -2 }, { 25, 10, -2 }, { 2459, 10, -4 }, { 12541, 10, -4 }, { 175, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -2059, 10, -4 }, { 125, 10, -2 }, { -9144, 10, -4 }, { 175, 10, -2 }, { -6576, 10, -4 }, { 25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 2752, 10, -4 }, { -7456, 10, -4 }, { -35538, 10, -4 }, { -175, 10, -2 }, { -275, 10, -2 }, { -3492, 10, -4 }, { -3262, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -10612, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 387, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 387, 10, -2 }, { 7959, 10, -4 }, { -33921, 10, -4 }, { -41523, 10, -4 }, { -37155, 10, -4 }, { -7167, 10, -4 }, { -17184, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -387, 10, -2 }, { -294, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 3, 3, 15, 15, 16, 16, 17, 18, 19, 19, 22, 23, 34, 36 }, aid2 { 39, 40, 33, 36, 18, 33, 32, 38, 34, 40, 1, 14, 39, 38 } } } } } }, 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 { 135, 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 17 }, { 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 13 }, { 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 00000000100000018000001E041C0800000C28E5D606A39913FA1608AC0307F27C0010F0A9610A 39130895B8205882649A20CC21171000009E02B811221000000000000000000000000000000000 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 "3-[2-[4-[2-(2-aminoacetyl)oxyethyl]-5,6-dioxo-1H-1,2,4-tri azin-3-yl]-2-thioxo-ethyl]-7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]a mino]-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 "3-[2-[4-[2-(2-amino-1-oxoethoxy)ethyl]-5,6-dioxo-1H-1,2,4- triazin-3-yl]-2-sulfanylideneethyl]-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino -1-oxoethyl]amino]-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 "3-[2-[4-[2-(2-aminoacetyl)oxyethyl]-5,6-dioxo-1H-1, 2,4-triazin-3-yl]-2-sulfanylideneethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-met hoxyiminoacetyl]amino]-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 "3-[2-[4-[2-(2-aminoacetyl)oxyethyl]-5,6-dioxo-1H-1,2,4-tri azin-3-yl]-2-sulfanylideneethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimi noacetyl]amino]-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 "3-[2-[4-[2-(2-azanylethanoyloxy)ethyl]-5,6-bis(oxidanylide ne)-1H-1,2,4-triazin-3-yl]-2-sulfanylidene-ethyl]-7-[[2-(2-azanyl-1,3-thiazol- 4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0 ]oct-2-ene-2-carboxylic 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-glycyloxyethyl)-5,6-diketo-1H-1,2,4-triazin-3-yl]-2-thioxo-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/C22H23N9O9S3/c1-39-29-12(9-7-43-22(24)25-9)16(33) 26-13-18(35)31-14(21(37)38)8(6-42-20(13)31)4-10(41)15-27-28-17(34)19(36)30(15) 2-3-40-11(32)5-23/h7,13,20H,2-6,23H2,1H3,(H2,24,25)(H,26,33)(H,28,34)(H,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PVMBBUGHAOFYRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -49, 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 "653.07808687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N9O9S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "653.7" }, { 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)N4CCOC(=O)CN)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)N4CCOC(=O)CN)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 { 347, 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 "653.07808687" } }, count { heavy-atom 43, 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 } } }