PC-Compounds ::= { { id { id cid 53347984 }, 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 }, element { s, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 30 }, aid2 { 21, 22, 29, 15, 23, 27, 30, 10, 12, 15, 19, 22, 22, 23, 44, 10, 11, 31, 32, 33, 34, 12, 13, 14, 16, 35, 17, 36, 18, 17, 19, 37, 20, 38, 39, 21, 40, 41, 42, 43, 24, 25, 26, 27, 45, 28, 46, 29, 29, 47, 48, 49, 50 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 62916, 10, -4 }, { 37634, 10, -4 }, { 110614, 10, -4 }, { 48025, 10, -4 }, { 25878, 10, -4 }, { 114185, 10, -4 }, { 77697, 10, -4 }, { 63848, 10, -4 }, { 114185, 10, -4 }, { 120021, 10, -4 }, { 104723, 10, -4 }, { 104723, 10, -4 }, { 96063, 10, -4 }, { 96063, 10, -4 }, { 117292, 10, -4 }, { 87403, 10, -4 }, { 87403, 10, -4 }, { 127077, 10, -4 }, { 78742, 10, -4 }, { 130184, 10, -4 }, { 69607, 10, -4 }, { 67916, 10, -4 }, { 53903, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 51646, 10, -4 }, { 41701, 10, -4 }, { 2, 10, 0 }, { 119559, 10, -4 }, { 111675, 10, -4 }, { 12463, 10, -3 }, { 12463, 10, -3 }, { 96063, 10, -4 }, { 96063, 10, -4 }, { 82033, 10, -4 }, { 133215, 10, -4 }, { 127283, 10, -4 }, { 12429, 10, -3 }, { 13211, 10, -3 }, { 136077, 10, -4 }, { 68318, 10, -4 }, { 67492, 10, -4 }, { 36246, 10, -4 }, { 6188, 10, -3 }, { 5529, 10, -3 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -6449, 10, -4 }, { 48933, 10, -4 }, { -44809, 10, -4 }, { 4301, 10, -4 }, { 32753, 10, -4 }, { -27861, 10, -4 }, { 132, 10, -4 }, { 11346, 10, -4 }, { -11766, 10, -4 }, { -19814, 10, -4 }, { -14814, 10, -4 }, { -24814, 10, -4 }, { -9813, 10, -4 }, { -29814, 10, -4 }, { -37366, 10, -4 }, { -14814, 10, -4 }, { -24814, 10, -4 }, { -39428, 10, -4 }, { -9813, 10, -4 }, { -48933, 10, -4 }, { -13881, 10, -4 }, { 2211, 10, -4 }, { 12392, 10, -4 }, { 21527, 10, -4 }, { 22572, 10, -4 }, { 29617, 10, -4 }, { 31708, 10, -4 }, { 38753, 10, -4 }, { 39798, 10, -4 }, { 24663, 10, -4 }, { -8674, 10, -4 }, { -6097, 10, -4 }, { -23961, 10, -4 }, { -15666, 10, -4 }, { -3613, 10, -4 }, { -36014, 10, -4 }, { -27914, 10, -4 }, { -38555, 10, -4 }, { -33232, 10, -4 }, { -5086, 10, -3 }, { -54827, 10, -4 }, { -47007, 10, -4 }, { -19945, 10, -4 }, { 16362, 10, -4 }, { 17556, 10, -4 }, { 28969, 10, -4 }, { 43769, 10, -4 }, { 28307, 10, -4 }, { 19647, 10, -4 }, { 21019, 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, 13, 14, 16, 19, 24, 24, 25, 26, 27, 28 }, aid2 { 21, 22, 19, 22, 12, 13, 14, 16, 17, 17, 21, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 639, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B3100400000000000000000000000000162C000003060 0000000000005801D000001F04100000000C0CC5DE0EB3D793C81408AC032572740082F8A9652A 390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000 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 "4-fluoro-3-methoxy-N-[4-(1-propanoylindolin-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 "4-fluoro-3-methoxy-N-[4-[1-(1-oxopropyl)-2,3-dihydroindol- 5-yl]-2-thiazolyl]benzamide" }, { 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 "4-fluoro-3-methoxy-N-[4-(1-propanoyl-2,3-dihydroind ol-5-yl)-1,3-thiazol-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 "4-fluoro-3-methoxy-N-[4-(1-propanoyl-2,3-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 "4-fluoranyl-3-methoxy-N-[4-(1-propanoyl-2,3-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 "4-fluoro-3-methoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2 -yl]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/C22H20FN3O3S/c1-3-20(27)26-9-8-14-10-13(5-7-18(14 )26)17-12-30-22(24-17)25-21(28)15-4-6-16(23)19(11-15)29-2/h4-7,10-12H,3,8-9H2, 1-2H3,(H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LRYCBIYINTYLJG-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 { 37, 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 "425.12094084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=C(C=C4)F) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=C(C=C4)F) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 998, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.12094084" } }, 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 } } }