PC-Compounds ::= { { id { id cid 8177951 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 17, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 17, 18, 13, 23, 26, 20, 9, 13, 30, 16, 18, 18, 20, 34, 9, 10, 11, 14, 13, 27, 28, 12, 29, 15, 16, 15, 31, 32, 17, 33, 20, 21, 22, 23, 35, 24, 36, 25, 25, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, 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, 41 }, conformers { { x { { 82414, 10, -4 }, { 14452, 10, -3 }, { 29945, 10, -4 }, { 65659, 10, -4 }, { 128684, 10, -4 }, { 84106, 10, -4 }, { 67469, 10, -4 }, { 119222, 10, -4 }, { 119222, 10, -4 }, { 128684, 10, -4 }, { 110562, 10, -4 }, { 101901, 10, -4 }, { 13452, 10, -3 }, { 110562, 10, -4 }, { 101901, 10, -4 }, { 93241, 10, -4 }, { 92196, 10, -4 }, { 77414, 10, -4 }, { 51646, 10, -4 }, { 61591, 10, -4 }, { 45768, 10, -4 }, { 47579, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 31756, 10, -4 }, { 2, 10, 0 }, { 134058, 10, -4 }, { 126174, 10, -4 }, { 110562, 10, -4 }, { 13061, 10, -3 }, { 110562, 10, -4 }, { 96532, 10, -4 }, { 96803, 10, -4 }, { 64947, 10, -4 }, { 4829, 10, -3 }, { 51223, 10, -4 }, { 35112, 10, -4 }, { 2559, 10, -3 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 11745, 10, -4 }, { -10279, 10, -4 }, { 2422, 10, -3 }, { 19265, 10, -4 }, { -18326, 10, -4 }, { -4346, 10, -4 }, { 204, 10, -3 }, { -5279, 10, -4 }, { -15279, 10, -4 }, { -2232, 10, -4 }, { -279, 10, -4 }, { -5279, 10, -4 }, { -10279, 10, -4 }, { -20279, 10, -4 }, { -15279, 10, -4 }, { -279, 10, -4 }, { 9666, 10, -4 }, { 3085, 10, -4 }, { 9085, 10, -4 }, { 1013, 10, -3 }, { 17175, 10, -4 }, { -51, 10, -4 }, { 1613, 10, -3 }, { -1096, 10, -4 }, { 6994, 10, -4 }, { 23174, 10, -4 }, { 86, 10, -3 }, { 3437, 10, -4 }, { 5921, 10, -4 }, { -2422, 10, -3 }, { -26479, 10, -4 }, { -18379, 10, -4 }, { 13815, 10, -4 }, { -3624, 10, -4 }, { 22839, 10, -4 }, { -5067, 10, -4 }, { -676, 10, -3 }, { 6346, 10, -4 }, { 2934, 10, -3 }, { 22526, 10, -4 }, { 17008, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 11, 12, 14, 16, 19, 19, 21, 22, 23, 24 }, aid2 { 17, 18, 16, 18, 9, 11, 14, 12, 15, 15, 17, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 546, 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 5 }, { 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 2 }, { 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 4 }, { 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 '00000371C07B3000400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286CD513C8E9A7BEC8D08E08000300000200001000060000 040000000000000000'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 "3-methoxy-N-[4-(2-oxoindolin-5-yl)thiazol-2-yl]benzamide" }, { 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 "3-methoxy-N-[4-(2-oxo-1,3-dihydroindol-5-yl)-2-thiazolyl]b enzamide" }, { 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 "3-methoxy-N-[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-th iazol-2-yl]benzamide" }, { 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 "3-methoxy-N-[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2 -yl]benzamide" }, { 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 "3-methoxy-N-[4-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1,3 -thiazol-2-yl]benzamide" }, { 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 "N-[4-(2-ketoindolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15N3O3S/c1-25-14-4-2-3-12(8-14)18(24)22-19-21 -16(10-26-19)11-5-6-15-13(7-11)9-17(23)20-15/h2-8,10H,9H2,1H3,(H,20,23)(H,21,2 2,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "APDZXHYLVRFCMX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { 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=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NC(=O)C4" }, { 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=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NC(=O)C4" }, { 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 { 109, 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 "365.08341252" } }, count { heavy-atom 26, 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 } } }