PC-Compounds ::= { { id { id cid 57673241 }, 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 }, element { s, s, s, 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, 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, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 29, 30, 31, 31, 31, 32, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 18, 23, 24, 28, 30, 34, 20, 25, 44, 25, 26, 12, 36, 32, 18, 20, 21, 19, 26, 41, 27, 16, 28, 31, 28, 32, 29, 34, 33, 34, 55, 56, 19, 37, 20, 38, 22, 25, 23, 24, 39, 40, 42, 43, 27, 29, 30, 45, 46, 47, 48, 33, 35, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, 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, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 10, bottom 19, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 11, top 18, bottom 20, below 38, parity any, type tetrahedral }, planar { left 12, ltop -1, lbottom 8, right 27, rtop 26, rbottom 29, 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 }, conformers { { x { { 80622, 10, -4 }, { 54641, 10, -4 }, { 148963, 10, -4 }, { 106421, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 118694, 10, -4 }, { 127591, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 106421, 10, -4 }, { 120534, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 13641, 10, -3 }, { 2866, 10, -3 }, { 152704, 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 }, { 123142, 10, -4 }, { 45981, 10, -4 }, { 132807, 10, -4 }, { 140566, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 146395, 10, -4 }, { 2, 10, 0 }, { 124983, 10, -4 }, { 91465, 10, -4 }, { 96975, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 104804, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 71962, 10, -4 }, { 140228, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 118997, 10, -4 }, { 123366, 10, -4 }, { 130968, 10, -4 }, { 158826, 10, -4 }, { 150494, 10, -4 } }, y { { -5981, 10, -4 }, { 9019, 10, -4 }, { -10937, 10, -4 }, { 16146, 10, -4 }, { 29019, 10, -4 }, { 29019, 10, -4 }, { 4114, 10, -4 }, { -29365, 10, -4 }, { 39019, 10, -4 }, { 9019, 10, -4 }, { -8108, 10, -4 }, { -22279, 10, -4 }, { 9019, 10, -4 }, { 24019, 10, -4 }, { -729, 10, -4 }, { 14019, 10, -4 }, { 6486, 10, -4 }, { -981, 10, -4 }, { -1023, 10, -4 }, { 906, 10, -3 }, { 14019, 10, -4 }, { 9019, 10, -4 }, { -981, 10, -4 }, { 14019, 10, -4 }, { 24019, 10, -4 }, { -554, 10, -3 }, { -12625, 10, -4 }, { 14019, 10, -4 }, { -10057, 10, -4 }, { -16366, 10, -4 }, { -981, 10, -4 }, { 29019, 10, -4 }, { 24019, 10, -4 }, { -1273, 10, -4 }, { 29019, 10, -4 }, { -39019, 10, -4 }, { -9196, 10, -4 }, { -6743, 10, -4 }, { 95, 10, -4 }, { -6807, 10, -4 }, { -14094, 10, -4 }, { 18768, 10, -4 }, { 18768, 10, -4 }, { 35219, 10, -4 }, { -22557, 10, -4 }, { -981, 10, -4 }, { -7181, 10, -4 }, { -981, 10, -4 }, { 34388, 10, -4 }, { 32119, 10, -4 }, { 2365, 10, -3 }, { -37402, 10, -4 }, { -45004, 10, -4 }, { -40636, 10, -4 }, { 5503, 10, -4 }, { 12279, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wavy, aromatic, aromatic }, aid1 { 3, 3, 12, 13, 13, 14, 14, 15, 15, 16, 18, 19, 29, 32 }, aid2 { 30, 34, 27, 16, 28, 28, 32, 29, 34, 33, 37, 11, 30, 33 } } } } } }, 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 { 112, 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 13 }, { 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 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 '00000371E07BF8006000000000000000000000005801600000002040 00000000100000018000001E041C0800000C28C5D606A39913D81208AC0305F27C0010F0A9610A 39010895B8205882649820C421141000001E02B011200000000000000000000000000000000000 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 "(6R)-7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]ami no]-3-[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-a zabicyclo[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 "(6R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl ]amino]-3-[[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)thio]methyl]-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 "(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimin oacetyl]amino]-3-[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-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 "(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl ]amino]-3-[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-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 "(6R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-etha noyl]amino]-3-[(2,6-dimethyl-5-oxidanylidene-1,2,4-triazin-3-yl)sulfanylmethyl ]-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 "(6R)-7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]am ino]-8-keto-3-[[(5-keto-2,6-dimethyl-1,2,4-triazin-3-yl)thio]methyl]-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/C19H20N8O6S3/c1-7-13(28)23-19(26(2)24-7)36-5-8-4- 34-16-11(15(30)27(16)12(8)17(31)32)22-14(29)10(25-33-3)9-6-35-18(20)21-9/h6,11 ,16H,4-5H2,1-3H3,(H2,20,21)(H,22,29)(H,31,32)/t11?,16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YAYBEBCXMRBAMN-WVQRXBFSSA-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, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.06679391" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N8O6S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN(C(=NC1=O)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4) N)SC2)C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN(C(=NC1=O)SCC2=C(N3[C@@H](C(C3=O)NC(=O)C(=NOC)C4=CSC (=N4)N)SC2)C(=O)O)C" }, { 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 { 271, 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 "552.06679391" } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }