PC-Compounds ::= { { id { id cid 27163551 }, 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, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 19, 19, 19, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 15, 17, 13, 14, 18, 21, 40, 20, 11, 12, 15, 15, 16, 10, 18, 35, 20, 36, 13, 26, 27, 14, 28, 29, 30, 31, 32, 33, 17, 18, 34, 20, 21, 22, 23, 24, 37, 25, 38, 25, 39 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single } }, 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 { { 6001, 10, -3 }, { 5501, 10, -3 }, { 82644, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 70888, 10, -4 }, { 681, 10, -2 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 66821, 10, -4 }, { 80833, 10, -4 }, { 72699, 10, -4 }, { 86711, 10, -4 }, { 6501, 10, -3 }, { 6001, 10, -3 }, { 5192, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 62514, 10, -4 }, { 61681, 10, -4 }, { 79124, 10, -4 }, { 86406, 10, -4 }, { 74408, 10, -4 }, { 67126, 10, -4 }, { 91018, 10, -4 }, { 91851, 10, -4 }, { 46024, 10, -4 }, { 45981, 10, -4 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { -50352, 10, -4 }, { 25036, 10, -4 }, { 49307, 10, -4 }, { -5352, 10, -4 }, { -30352, 10, -4 }, { -15352, 10, -4 }, { 33126, 10, -4 }, { 15526, 10, -4 }, { -5352, 10, -4 }, { -15352, 10, -4 }, { 42262, 10, -4 }, { 32081, 10, -4 }, { 50352, 10, -4 }, { 40171, 10, -4 }, { 25036, 10, -4 }, { 9648, 10, -4 }, { 15526, 10, -4 }, { -352, 10, -4 }, { -30352, 10, -4 }, { -20352, 10, -4 }, { -35352, 10, -4 }, { -35352, 10, -4 }, { -45352, 10, -4 }, { -45352, 10, -4 }, { -50352, 10, -4 }, { 46722, 10, -4 }, { 38795, 10, -4 }, { 26121, 10, -4 }, { 29363, 10, -4 }, { 56312, 10, -4 }, { 5307, 10, -3 }, { 35712, 10, -4 }, { 43638, 10, -4 }, { 1361, 10, -3 }, { -2252, 10, -4 }, { -18452, 10, -4 }, { -32252, 10, -4 }, { -48452, 10, -4 }, { -56552, 10, -4 }, { -33452, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 16, 19, 19, 21, 22, 23, 24 }, aid2 { 15, 17, 15, 16, 17, 21, 22, 23, 24, 25, 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 { 494, 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 3 }, { 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 '00000371C073B8004010000000000000000000000001600000003C40 0000000000000001C000001E0458080001AC0CE5DE06B197936A1608AC032572740082F0A9672A 3E1BA8159E2CE88A6636A29D339371406EE013989BB798C8208E00100010000800000020002000 100000000000000000'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 "N '-(5-bromo-2-hydroxy-benzoyl)-2-morpholino-thiazole-4-carbohydrazide" }, { 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 "N '-[(5-bromo-2-hydroxyphenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydra zide" }, { 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 "N'-(5-bromo-2-hydroxybenzoyl)-2-morpholin-4-yl -1,3-thiazole-4-carbohydrazide" }, { 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 "N '-(5-bromo-2-hydroxybenzoyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide" }, { 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 "N '-(5-bromanyl-2-oxidanyl-phenyl)carbonyl-2-morpholin-4-yl-1,3-thiazole-4-carbo hydrazide" }, { 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 "N '-(5-bromo-2-hydroxy-benzoyl)-2-morpholino-thiazole-4-carbohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H15BrN4O4S/c16-9-1-2-12(21)10(7-9)13(22)18-19- 14(23)11-8-25-15(17-11)20-3-5-24-6-4-20/h1-2,7-8,21H,3-6H2,(H,18,22)(H,19,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UUWQPCADJXCAAR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.99974" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H15BrN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=C(C=CC(=C3)Br)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=C(C=CC(=C3)Br)O" }, { 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 { 132, 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 "425.99974" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }