PC-Compounds ::= { { id { id cid 67859658 }, 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 }, element { br, s, s, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 23, 24, 25, 25, 26 }, aid2 { 45, 14, 18, 26, 27, 16, 21, 39, 20, 21, 14, 16, 17, 15, 20, 31, 24, 27, 27, 28, 28, 41, 42, 28, 43, 44, 15, 29, 16, 30, 19, 21, 19, 32, 33, 22, 23, 25, 34, 24, 35, 36, 26, 37, 38, 40 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, 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 2, top 8, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 14, bottom 16, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { 57868, 10, -4 }, { 3135, 10, -3 }, { 99692, 10, -4 }, { 5715, 10, -3 }, { 2269, 10, -3 }, { 69422, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 5715, 10, -3 }, { 87138, 10, -4 }, { 103433, 10, -4 }, { 119615, 10, -4 }, { 116871, 10, -4 }, { 4001, 10, -3 }, { 50093, 10, -4 }, { 50093, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 66814, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 73871, 10, -4 }, { 83535, 10, -4 }, { 5369, 10, -4 }, { 91294, 10, -4 }, { 97123, 10, -4 }, { 113306, 10, -4 }, { 42194, 10, -4 }, { 47703, 10, -4 }, { 55533, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 1403, 10, -3 }, { 68785, 10, -4 }, { 7648, 10, -3 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 90957, 10, -4 }, { 125737, 10, -4 }, { 117405, 10, -4 }, { 122992, 10, -4 }, { 112959, 10, -4 }, { 67868, 10, -4 } }, y { { 0, 10, 0 }, { 41597, 10, -4 }, { 36641, 10, -4 }, { 63724, 10, -4 }, { 76597, 10, -4 }, { 51693, 10, -4 }, { 76597, 10, -4 }, { 56597, 10, -4 }, { 3947, 10, -3 }, { 4685, 10, -3 }, { 54065, 10, -4 }, { 60238, 10, -4 }, { 43137, 10, -4 }, { 46597, 10, -4 }, { 46556, 10, -4 }, { 56639, 10, -4 }, { 61597, 10, -4 }, { 46597, 10, -4 }, { 56597, 10, -4 }, { 42039, 10, -4 }, { 71597, 10, -4 }, { 61597, 10, -4 }, { 34953, 10, -4 }, { 37521, 10, -4 }, { 56597, 10, -4 }, { 31212, 10, -4 }, { 46306, 10, -4 }, { 5248, 10, -3 }, { 38382, 10, -4 }, { 40835, 10, -4 }, { 33485, 10, -4 }, { 47674, 10, -4 }, { 40771, 10, -4 }, { 67797, 10, -4 }, { 31407, 10, -4 }, { 29329, 10, -4 }, { 59697, 10, -4 }, { 50397, 10, -4 }, { 82797, 10, -4 }, { 25021, 10, -4 }, { 59256, 10, -4 }, { 66031, 10, -4 }, { 42154, 10, -4 }, { 38326, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wavy, aromatic }, aid1 { 3, 3, 10, 10, 14, 15, 24 }, aid2 { 26, 27, 24, 27, 29, 9, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 751, 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 8 }, { 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 6 }, { 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 '00000371E073B8006010000000000000000000005801600000002000 00000000100000018000001E04100800000C28C5D604A19913C81208AC0325F27C0000F0A9610A 38080895B820488A641820C521141000001602B091200000000000000000000000000000000000 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-guanidinothiazol-4-yl)acetyl]amino]-8-oxo-3- vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide" }, { 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-(diaminomethylideneamino)-4-thiazolyl]-1-oxo ethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide" }, { 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-(diaminomethylideneamino)-1,3-thiazol -4-yl]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb oxylic acid;hydrobromide" }, { 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-(diaminomethylideneamino)-1,3-thiazol-4-yl]a cetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide" }, { 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-[bis(azanyl)methylideneamino]-1,3-thiazol-4-y l]ethanoylamino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene -2-carboxylic acid;hydrobromide" }, { 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-guanidinothiazol-4-yl)acetyl]amino]-8-keto-3 -vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H16N6O4S2.BrH/c1-2-6-4-26-12-9(11(23)21(12)10( 6)13(24)25)19-8(22)3-7-5-27-15(18-7)20-14(16)17;/h2,5,9,12H,1,3-4H2,(H,19,22)( H,24,25)(H4,16,17,18,20);1H/t9?,12-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KCNGQUAMALRMIS-ZHWMGRLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.99361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17BrN6O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.4" }, { 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)CC3=CSC(=N3)N=C(N)N)SC1)C(=O)O.Br" }, { 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(N2[C@@H](C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O )O.Br" }, { 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 { 218, 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 "487.99361" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }