PC-Compounds ::= { { id { id cid 58946422 }, 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, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 14, 18, 26, 40, 41, 27, 28, 16, 20, 26, 20, 21, 11, 42, 14, 16, 17, 15, 21, 33, 23, 25, 28, 28, 43, 44, 15, 29, 16, 30, 19, 20, 19, 31, 32, 22, 23, 24, 34, 25, 35, 36, 27, 37, 38, 39 }, order { single, single, single, 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, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 9, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 10, top 14, bottom 16, below 30, parity any, type tetrahedral }, planar { left 11, ltop -1, lbottom 8, right 23, rtop 25, 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 }, { 2866, 10, -3 }, { 114322, 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 }, { 101769, 10, -4 }, { 118063, 10, -4 }, { 54641, 10, -4 }, { 64724, 10, -4 }, { 64724, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 81445, 10, -4 }, { 2866, 10, -3 }, { 88501, 10, -4 }, { 2, 10, 0 }, { 98166, 10, -4 }, { 3732, 10, -3 }, { 105924, 10, -4 }, { 111754, 10, -4 }, { 56233, 10, -4 }, { 62334, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 70163, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 105587, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 74612, 10, -4 }, { 124185, 10, -4 }, { 115853, 10, -4 } }, y { { -15674, 10, -4 }, { 34326, 10, -4 }, { -2063, 10, -3 }, { 6453, 10, -4 }, { 19326, 10, -4 }, { 19326, 10, -4 }, { -5579, 10, -4 }, { -34541, 10, -4 }, { -674, 10, -4 }, { -17801, 10, -4 }, { -31972, 10, -4 }, { -10422, 10, -4 }, { -3207, 10, -4 }, { -10674, 10, -4 }, { -10716, 10, -4 }, { -633, 10, -4 }, { 4326, 10, -4 }, { -10674, 10, -4 }, { -674, 10, -4 }, { 14326, 10, -4 }, { -15233, 10, -4 }, { 4326, 10, -4 }, { -22318, 10, -4 }, { -674, 10, -4 }, { -1975, 10, -3 }, { 29326, 10, -4 }, { -26059, 10, -4 }, { -10965, 10, -4 }, { -16666, 10, -4 }, { -16436, 10, -4 }, { -9597, 10, -4 }, { -165, 10, -2 }, { -23786, 10, -4 }, { 10526, 10, -4 }, { 2426, 10, -4 }, { -6874, 10, -4 }, { 28249, 10, -4 }, { 35152, 10, -4 }, { -3225, 10, -3 }, { 40526, 10, -4 }, { 31226, 10, -4 }, { -40526, 10, -4 }, { -4189, 10, -4 }, { 2586, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic }, aid1 { 3, 3, 12, 12, 14, 15, 25 }, aid2 { 27, 28, 25, 28, 1, 10, 27 } } } } } }, charge 1, 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 { 773, 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 4 }, { 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 7 }, { 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 00000000100000018000001E04140800000C28C5D606A19913D8140CAC0325F27C0000F0A9610A 39080895B820588A649820E421151000001602B0A1200000000000000000000000000000000000 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-hydroxyimino-acetyl]am ino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethylsul fonium" }, { 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-hydroxyimino-1-oxoeth yl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-oxomethoxy] methylsulfonium" }, { 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-hydroxyimi noacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl ]oxymethylsulfanium" }, { 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-hydroxyiminoacety l]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymet hylsulfanium" }, { 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-hydroxyimino-eth anoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl ]carbonyloxymethylsulfanium" }, { 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-hydroximino-acetyl]ami no]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethylsul fonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H15N5O5S3/c1-2-6-3-27-13-9(12(22)20(13)10(6)14 (23)25-5-26)18-11(21)8(19-24)7-4-28-15(16)17-7/h2,4,9,13,24,26H,1,3,5H2,(H2,16 ,17)(H,18,21)/p+1/b19-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UXGUOMOHRLYFNV-UWVJOHFNSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "442.03135715" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16N5O5S3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)OC[SH 2+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CC1=C(N2C(C(C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)OC [SH2+]" }, { 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 { 202, 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 "442.03135715" } }, count { heavy-atom 28, 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 } } }