PC-Compounds ::= { { id { id cid 18568065 }, 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, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 22, 22, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 21, 13, 26, 29, 27, 30, 23, 9, 12, 13, 19, 21, 21, 23, 42, 10, 31, 32, 11, 33, 34, 12, 14, 15, 16, 17, 35, 18, 36, 19, 37, 38, 18, 39, 40, 20, 41, 23, 24, 25, 27, 43, 26, 44, 28, 28, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 62809, 10, -4 }, { 43211, 10, -4 }, { 93531, 10, -4 }, { 113844, 10, -4 }, { 70258, 10, -4 }, { 46783, 10, -4 }, { 72297, 10, -4 }, { 80414, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 56917, 10, -4 }, { 72314, 10, -4 }, { 87487, 10, -4 }, { 79386, 10, -4 }, { 96615, 10, -4 }, { 86459, 10, -4 }, { 94559, 10, -4 }, { 104716, 10, -4 }, { 103687, 10, -4 }, { 101631, 10, -4 }, { 121944, 10, -4 }, { 57227, 10, -4 }, { 57227, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 50717, 10, -4 }, { 86074, 10, -4 }, { 97253, 10, -4 }, { 80799, 10, -4 }, { 10871, 10, -3 }, { 97996, 10, -4 }, { 106654, 10, -4 }, { 105267, 10, -4 }, { 118309, 10, -4 }, { 126966, 10, -4 }, { 12558, 10, -3 } }, y { { -2555, 10, -4 }, { 1775, 10, -3 }, { -46881, 10, -4 }, { -18821, 10, -4 }, { -19343, 10, -4 }, { 34698, 10, -4 }, { 10551, 10, -4 }, { -5312, 10, -4 }, { 42745, 10, -4 }, { 50792, 10, -4 }, { 47745, 10, -4 }, { 37745, 10, -4 }, { 25192, 10, -4 }, { 52745, 10, -4 }, { 32745, 10, -4 }, { 2313, 10, -3 }, { 47745, 10, -4 }, { 37745, 10, -4 }, { 13625, 10, -4 }, { 5525, 10, -4 }, { 551, 10, -4 }, { -21123, 10, -4 }, { -1526, 10, -3 }, { -1704, 10, -3 }, { -3107, 10, -3 }, { -36934, 10, -4 }, { -22904, 10, -4 }, { -32851, 10, -4 }, { -52745, 10, -4 }, { -24685, 10, -4 }, { 38598, 10, -4 }, { 46892, 10, -4 }, { 53885, 10, -4 }, { 56461, 10, -4 }, { 58945, 10, -4 }, { 26545, 10, -4 }, { 24004, 10, -4 }, { 29327, 10, -4 }, { 50845, 10, -4 }, { 34645, 10, -4 }, { 5514, 10, -4 }, { -2781, 10, -4 }, { -10873, 10, -4 }, { -33602, 10, -4 }, { -36487, 10, -4 }, { -57767, 10, -4 }, { -56381, 10, -4 }, { -47723, 10, -4 }, { -29707, 10, -4 }, { -2832, 10, -3 }, { -19662, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 11, 12, 14, 15, 17, 19, 22, 22, 24, 25, 26, 27 }, aid2 { 20, 21, 19, 21, 12, 14, 15, 17, 18, 18, 20, 24, 25, 27, 26, 28, 28 } } } } } }, 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 { 609, 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 1 }, { 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 '00000371E07B3800400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A 390988153E6CC88C273AE4FD9B8431286DC717C8E9A7BAE89C8E00000108000200000000021000 040000000000000000'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-[4-(2-indolin-1-yl-2-oxo-ethyl)thiazol-2-yl]-3,5-dimetho xy-benzamide" }, { 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-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-thiazolyl]-3 ,5-dimethoxybenzamide" }, { 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-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thi azol-2-yl]-3,5-dimethoxybenzamide" }, { 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-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2- yl]-3,5-dimethoxybenzamide" }, { 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-[4-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-1,3 -thiazol-2-yl]-3,5-dimethoxy-benzamide" }, { 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-[4-(2-indolin-1-yl-2-keto-ethyl)thiazol-2-yl]-3,5-dimeth oxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21N3O4S/c1-28-17-9-15(10-18(12-17)29-2)21(27) 24-22-23-16(13-30-22)11-20(26)25-8-7-14-5-3-4-6-19(14)25/h3-6,9-10,12-13H,7-8, 11H2,1-2H3,(H,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CXTXVGRHVRCSTJ-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 { 31, 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 "423.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N3CCC4=CC=CC=C43)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N3CCC4=CC=CC=C43)OC" }, { 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 { 109, 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 "423.12527733" } }, count { heavy-atom 30, 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 } } }