PC-Compounds ::= { { id { id cid 52998195 }, 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 { br, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 44, 9, 12, 20, 43, 20, 8, 12, 7, 12, 31, 16, 9, 10, 11, 13, 14, 20, 27, 28, 17, 29, 18, 30, 16, 21, 22, 23, 19, 32, 19, 33, 34, 24, 35, 25, 36, 37, 38, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 16, rtop 23, rbottom 15, 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 { { 3892, 10, -3 }, { 3415, 10, -3 }, { 4608, 10, -4 }, { 16197, 10, -4 }, { 4724, 10, -3 }, { 50028, 10, -4 }, { 45961, 10, -4 }, { 3915, 10, -3 }, { 3106, 10, -3 }, { 3915, 10, -3 }, { 2155, 10, -3 }, { 4415, 10, -3 }, { 4781, 10, -3 }, { 3049, 10, -3 }, { 61784, 10, -4 }, { 51839, 10, -4 }, { 4781, 10, -3 }, { 3049, 10, -3 }, { 3915, 10, -3 }, { 14118, 10, -4 }, { 65851, 10, -4 }, { 67662, 10, -4 }, { 47771, 10, -4 }, { 75796, 10, -4 }, { 77607, 10, -4 }, { 81674, 10, -4 }, { 16664, 10, -4 }, { 2446, 10, -3 }, { 5318, 10, -3 }, { 25121, 10, -4 }, { 56194, 10, -4 }, { 5318, 10, -3 }, { 25121, 10, -4 }, { 3915, 10, -3 }, { 62207, 10, -4 }, { 6514, 10, -3 }, { 53435, 10, -4 }, { 45249, 10, -4 }, { 42107, 10, -4 }, { 78318, 10, -4 }, { 81251, 10, -4 }, { 8784, 10, -3 }, { 0, 10, 0 }, { 4892, 10, -3 } }, y { { 0, 10, 0 }, { 76588, 10, -4 }, { 67589, 10, -4 }, { 8046, 10, -3 }, { 67078, 10, -4 }, { 84679, 10, -4 }, { 93814, 10, -4 }, { 612, 10, -2 }, { 67078, 10, -4 }, { 512, 10, -2 }, { 63988, 10, -4 }, { 76588, 10, -4 }, { 462, 10, -2 }, { 462, 10, -2 }, { 100859, 10, -4 }, { 101904, 10, -4 }, { 362, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 70679, 10, -4 }, { 91724, 10, -4 }, { 108949, 10, -4 }, { 11104, 10, -3 }, { 90678, 10, -4 }, { 107904, 10, -4 }, { 98768, 10, -4 }, { 60171, 10, -4 }, { 58513, 10, -4 }, { 493, 10, -2 }, { 493, 10, -2 }, { 8403, 10, -3 }, { 331, 10, -2 }, { 331, 10, -2 }, { 25, 10, -1 }, { 86708, 10, -4 }, { 114613, 10, -4 }, { 113561, 10, -4 }, { 116704, 10, -4 }, { 108518, 10, -4 }, { 85014, 10, -4 }, { 11292, 10, -3 }, { 9812, 10, -3 }, { 71737, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 10, 10, 13, 14, 15, 15, 17, 18, 21, 22, 24, 25 }, aid2 { 9, 12, 8, 12, 9, 13, 14, 17, 18, 21, 22, 19, 19, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 473, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004010000000000000000000000001600000003060 0000000000000001D000001E04180800000C0881DE003399926A1208AC0324F26C0092F0A96108 390C98353044988820B2E0951184600864C80348C827BCC8B08E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazino]thiazo l-5-yl]acetic acid;hydrobromide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-5-th iazolyl]acetic acid;hydrobromide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydraziny l]-1,3-thiazol-5-yl]acetic acid;hydrobromide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3- thiazol-5-yl]acetic acid;hydrobromide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-phenyl-2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3- thiazol-5-yl]ethanoic acid;hydrobromide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-phenyl-2-[(N'Z)-N '-(1-phenylethylidene)hydrazino]thiazol-5-yl]acetic acid;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17N3O2S.BrH/c1-13(14-8-4-2-5-9-14)21-22-19-20 -18(15-10-6-3-7-11-15)16(25-19)12-17(23)24;/h2-11H,12H2,1H3,(H,20,22)(H,23,24) ;1H/b21-13-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RSTIELJEWKLKEL-GNWMQEPYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.03031" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18BrN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=NNC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2)C3=CC=CC=C3.Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C/C(=N/NC1=NC(=C(S1)CC(=O)O)C2=CC=CC=C2)/C3=CC=CC=C3.Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.03031" } }, count { heavy-atom 26, 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 } } }