PC-Compounds ::= { { id { id cid 1458885 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 20, 21, 14, 22, 26, 29, 9, 11, 14, 18, 21, 21, 22, 43, 9, 10, 30, 31, 32, 33, 11, 12, 13, 15, 34, 16, 35, 17, 16, 18, 36, 19, 37, 38, 20, 39, 40, 41, 42, 23, 24, 25, 26, 44, 27, 45, 28, 28, 46, 47, 48, 49, 50 }, order { 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, 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 { { 61105, 10, -4 }, { 108803, 10, -4 }, { 46215, 10, -4 }, { 24067, 10, -4 }, { 112375, 10, -4 }, { 75887, 10, -4 }, { 62038, 10, -4 }, { 112375, 10, -4 }, { 118211, 10, -4 }, { 102913, 10, -4 }, { 102913, 10, -4 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 115481, 10, -4 }, { 85592, 10, -4 }, { 85592, 10, -4 }, { 125267, 10, -4 }, { 76932, 10, -4 }, { 128373, 10, -4 }, { 67796, 10, -4 }, { 66105, 10, -4 }, { 52092, 10, -4 }, { 48025, 10, -4 }, { 3808, 10, -3 }, { 53903, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 117749, 10, -4 }, { 109865, 10, -4 }, { 12282, 10, -3 }, { 12282, 10, -3 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 80223, 10, -4 }, { 131405, 10, -4 }, { 125472, 10, -4 }, { 12248, 10, -3 }, { 130299, 10, -4 }, { 134266, 10, -4 }, { 66507, 10, -4 }, { 65682, 10, -4 }, { 34436, 10, -4 }, { 60069, 10, -4 }, { 5348, 10, -3 }, { 37369, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { -2927, 10, -4 }, { -41287, 10, -4 }, { 7824, 10, -4 }, { 36276, 10, -4 }, { -24338, 10, -4 }, { 3654, 10, -4 }, { 14869, 10, -4 }, { -8244, 10, -4 }, { -16291, 10, -4 }, { -11291, 10, -4 }, { -21291, 10, -4 }, { -6291, 10, -4 }, { -26291, 10, -4 }, { -33844, 10, -4 }, { -11291, 10, -4 }, { -21291, 10, -4 }, { -35906, 10, -4 }, { -6291, 10, -4 }, { -45411, 10, -4 }, { -10358, 10, -4 }, { 5733, 10, -4 }, { 15914, 10, -4 }, { 2505, 10, -3 }, { 26095, 10, -4 }, { 3314, 10, -3 }, { 3523, 10, -3 }, { 42275, 10, -4 }, { 4332, 10, -3 }, { 45411, 10, -4 }, { -5151, 10, -4 }, { -2575, 10, -4 }, { -20438, 10, -4 }, { -12144, 10, -4 }, { -91, 10, -4 }, { -32491, 10, -4 }, { -24391, 10, -4 }, { -35032, 10, -4 }, { -29709, 10, -4 }, { -47337, 10, -4 }, { -51304, 10, -4 }, { -43485, 10, -4 }, { -16423, 10, -4 }, { 19885, 10, -4 }, { 21079, 10, -4 }, { 32492, 10, -4 }, { 47291, 10, -4 }, { 48984, 10, -4 }, { 47933, 10, -4 }, { 51075, 10, -4 }, { 42889, 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, 10, 10, 11, 12, 13, 15, 18, 23, 23, 24, 25, 26, 27 }, aid2 { 20, 21, 18, 21, 11, 12, 13, 15, 16, 16, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 604, 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 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 '00000371E07B3000400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A 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 "3-methoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benza mide" }, { 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-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-t hiazolyl]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 "3-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-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 "3-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thi azol-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-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thi azol-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 "3-methoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]benza mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21N3O3S/c1-3-20(26)25-10-9-15-11-14(7-8-19(15 )25)18-13-29-22(23-18)24-21(27)16-5-4-6-17(12-16)28-2/h4-8,11-13H,3,9-10H2,1-2 H3,(H,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ABLMRDSWJDPVMR-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 { 36, 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 "407.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.5" }, { 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(=CC=C4)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(=CC=C4)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 "407.13036271" } }, count { heavy-atom 29, 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 } } }