PC-Compounds ::= { { id { id cid 56642860 }, 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 }, element { br, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 17, 17, 18, 19, 19, 19 }, aid2 { 32, 16, 18, 10, 19, 20, 31, 20, 7, 16, 26, 15, 16, 17, 11, 12, 15, 13, 14, 13, 21, 14, 22, 23, 24, 25, 18, 20, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 15, rtop 9, rbottom 25, parity same, 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 }, conformers { { x { { 78711, 10, -4 }, { 40486, 10, -4 }, { 1403, 10, -3 }, { 5619, 10, -3 }, { 40366, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 32395, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 42177, 10, -4 }, { 47177, 10, -4 }, { 5369, 10, -4 }, { 46244, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 53343, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 58711, 10, -4 }, { 88711, 10, -4 } }, y { { 4731, 10, -3 }, { 66302, 10, -4 }, { 10369, 10, -4 }, { 92574, 10, -4 }, { 99619, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 80315, 10, -4 }, { 40369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 50369, 10, -4 }, { 70369, 10, -4 }, { 82394, 10, -4 }, { 73733, 10, -4 }, { 5369, 10, -4 }, { 91529, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 22269, 10, -4 }, { 22269, 10, -4 }, { 53469, 10, -4 }, { 68469, 10, -4 }, { 73085, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 98238, 10, -4 }, { 4731, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 9, 10, 10, 11, 12, 17 }, aid2 { 16, 18, 16, 17, 11, 12, 13, 14, 13, 14, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 332, 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 7 }, { 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 5 }, { 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 '00000371C07330004010000000000000000000000001600000003000 0000000000000001C000001E04180800000C0CC5DE06B39F926A1608AC0334F36C0412F8A9672A 390C8815B628D88E26A2A4313A80702024C81318B8A780C0000E20000000000000004000000000 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 "2-[(2E)-2-[(4-methoxyphenyl)methylene]hydrazino]thiazole-4 -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 "2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-thia zolecarboxylic 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 "2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl] -1,3-thiazole-4-carboxylic 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 "2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-th iazole-4-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 "2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-th iazole-4-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 "2-[(N'E)-N'-p-anisylidenehydrazino]thiazole-4-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/C12H11N3O3S.BrH/c1-18-9-4-2-8(3-5-9)6-13-15-12-14 -10(7-19-12)11(16)17;/h2-7H,1H3,(H,14,15)(H,16,17);1H/b13-6+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IKRGYAPDRKPQOI-AWFSDRIXSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.97828" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H12BrN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C=NNC2=NC(=CS2)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 "COC1=CC=C(C=C1)/C=N/NC2=NC(=CS2)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 { 112, 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 "356.97828" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }