PC-Compounds ::= { { id { id cid 52998194 }, 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 }, element { br, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 40, 10, 13, 19, 37, 19, 9, 13, 7, 13, 33, 21, 24, 25, 10, 11, 12, 14, 15, 19, 26, 27, 16, 28, 17, 29, 18, 30, 18, 31, 32, 21, 22, 23, 34, 24, 35, 25, 36, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 21, rtop 34, rbottom 20, 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 }, conformers { { x { { 101674, 10, -4 }, { 3415, 10, -3 }, { 4608, 10, -4 }, { 16197, 10, -4 }, { 4724, 10, -3 }, { 50028, 10, -4 }, { 45961, 10, -4 }, { 81674, 10, -4 }, { 3915, 10, -3 }, { 3106, 10, -3 }, { 3915, 10, -3 }, { 2155, 10, -3 }, { 4415, 10, -3 }, { 4781, 10, -3 }, { 3049, 10, -3 }, { 4781, 10, -3 }, { 3049, 10, -3 }, { 3915, 10, -3 }, { 14118, 10, -4 }, { 61784, 10, -4 }, { 51839, 10, -4 }, { 65851, 10, -4 }, { 67662, 10, -4 }, { 75796, 10, -4 }, { 77607, 10, -4 }, { 16664, 10, -4 }, { 2446, 10, -3 }, { 5318, 10, -3 }, { 25121, 10, -4 }, { 5318, 10, -3 }, { 25121, 10, -4 }, { 3915, 10, -3 }, { 56194, 10, -4 }, { 49317, 10, -4 }, { 62207, 10, -4 }, { 6514, 10, -3 }, { 0, 10, 0 }, { 78318, 10, -4 }, { 81251, 10, -4 }, { 111674, 10, -4 } }, y { { 42306, 10, -4 }, { 51588, 10, -4 }, { 42589, 10, -4 }, { 5546, 10, -3 }, { 42078, 10, -4 }, { 59679, 10, -4 }, { 68814, 10, -4 }, { 73768, 10, -4 }, { 362, 10, -2 }, { 42078, 10, -4 }, { 262, 10, -2 }, { 38988, 10, -4 }, { 51588, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 45679, 10, -4 }, { 75859, 10, -4 }, { 76904, 10, -4 }, { 66724, 10, -4 }, { 83949, 10, -4 }, { 65678, 10, -4 }, { 82904, 10, -4 }, { 35171, 10, -4 }, { 33513, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 5903, 10, -3 }, { 82568, 10, -4 }, { 61708, 10, -4 }, { 89613, 10, -4 }, { 46737, 10, -4 }, { 60014, 10, -4 }, { 8792, 10, -3 }, { 42306, 10, -4 } }, 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, 8, 9, 11, 11, 14, 15, 16, 17, 20, 20, 22, 23 }, aid2 { 10, 13, 9, 13, 24, 25, 10, 14, 15, 16, 17, 18, 18, 22, 23, 24, 25 } } } } } }, 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 { 436, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371C07BB0004010000000000000000000000001600000003C40 0000000000000001F000001E04180800000C08C1DE043D99926A1208AC0334F76C0092F0A9710A 390CD8353864988820F2E0959184600864C803C8C827BCC8B08E00000000000000000000000000 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-(4-pyridylmethylene)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-(pyridin-4-ylmethylidene)hydrazinyl] -5-thiazolyl]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-(pyridin-4-ylmethylidene)hydr azinyl]-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-(pyridin-4-ylmethylidene)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-(pyridin-4-ylmethylidene)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 '-(4-pyridylmethylene)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/C17H14N4O2S.BrH/c22-15(23)10-14-16(13-4-2-1-3-5-1 3)20-17(24-14)21-19-11-12-6-8-18-9-7-12;/h1-9,11H,10H2,(H,20,21)(H,22,23);1H/b 19-11-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QLUCOJMJJGQMSE-XHFAFUTOSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.00991" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15BrN4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C(SC(=N2)NN=CC3=CC=NC=C3)CC(=O)O.Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C(SC(=N2)N/N=C\C3=CC=NC=C3)CC(=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 "2021.10.14" }, value fval { 116, 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 "418.00991" } }, count { heavy-atom 25, 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 } } }