PC-Compounds ::= { { id { id cid 56604815 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 26, 27, 21, 22, 16, 28, 32, 35, 33, 36, 11, 13, 16, 15, 17, 18, 25, 27, 27, 28, 55, 12, 37, 38, 14, 39, 40, 14, 20, 19, 16, 41, 42, 21, 43, 44, 22, 45, 46, 23, 47, 24, 48, 49, 50, 51, 52, 24, 25, 53, 26, 54, 29, 30, 31, 33, 56, 32, 57, 34, 34, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 61105, 10, -4 }, { 134586, 10, -4 }, { 108803, 10, -4 }, { 46215, 10, -4 }, { 24067, 10, -4 }, { 55714, 10, -4 }, { 112375, 10, -4 }, { 128373, 10, -4 }, { 75887, 10, -4 }, { 62038, 10, -4 }, { 118211, 10, -4 }, { 112375, 10, -4 }, { 102913, 10, -4 }, { 102913, 10, -4 }, { 125267, 10, -4 }, { 115481, 10, -4 }, { 121695, 10, -4 }, { 138158, 10, -4 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 124801, 10, -4 }, { 141265, 10, -4 }, { 85592, 10, -4 }, { 85592, 10, -4 }, { 76932, 10, -4 }, { 67796, 10, -4 }, { 66105, 10, -4 }, { 52092, 10, -4 }, { 48025, 10, -4 }, { 53903, 10, -4 }, { 3808, 10, -3 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 51646, 10, -4 }, { 12282, 10, -3 }, { 12282, 10, -3 }, { 117749, 10, -4 }, { 109865, 10, -4 }, { 131405, 10, -4 }, { 125472, 10, -4 }, { 117869, 10, -4 }, { 116225, 10, -4 }, { 144296, 10, -4 }, { 138364, 10, -4 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 118663, 10, -4 }, { 124596, 10, -4 }, { 14509, 10, -3 }, { 146734, 10, -4 }, { 80223, 10, -4 }, { 66507, 10, -4 }, { 65682, 10, -4 }, { 60069, 10, -4 }, { 34436, 10, -4 }, { 37369, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 }, { 5731, 10, -3 }, { 49124, 10, -4 }, { 45982, 10, -4 } }, y { { -467, 10, -4 }, { -61961, 10, -4 }, { -38826, 10, -4 }, { 10284, 10, -4 }, { 38736, 10, -4 }, { 52826, 10, -4 }, { -21878, 10, -4 }, { -42951, 10, -4 }, { 6114, 10, -4 }, { 17329, 10, -4 }, { -13831, 10, -4 }, { -5783, 10, -4 }, { -18831, 10, -4 }, { -8831, 10, -4 }, { -33445, 10, -4 }, { -31383, 10, -4 }, { -50394, 10, -4 }, { -45013, 10, -4 }, { -3831, 10, -4 }, { -23831, 10, -4 }, { -59899, 10, -4 }, { -54518, 10, -4 }, { -8831, 10, -4 }, { -18831, 10, -4 }, { -3831, 10, -4 }, { -7898, 10, -4 }, { 8194, 10, -4 }, { 18374, 10, -4 }, { 2751, 10, -3 }, { 356, 10, -2 }, { 28555, 10, -4 }, { 3769, 10, -3 }, { 44735, 10, -4 }, { 45781, 10, -4 }, { 47871, 10, -4 }, { 61961, 10, -4 }, { -17978, 10, -4 }, { -9683, 10, -4 }, { -2691, 10, -4 }, { -114, 10, -4 }, { -32572, 10, -4 }, { -27249, 10, -4 }, { -45515, 10, -4 }, { -53314, 10, -4 }, { -44139, 10, -4 }, { -38816, 10, -4 }, { 2369, 10, -4 }, { -30031, 10, -4 }, { -60772, 10, -4 }, { -66096, 10, -4 }, { -59397, 10, -4 }, { -51598, 10, -4 }, { -21931, 10, -4 }, { -13963, 10, -4 }, { 22345, 10, -4 }, { 34952, 10, -4 }, { 23539, 10, -4 }, { 51445, 10, -4 }, { 50393, 10, -4 }, { 53535, 10, -4 }, { 4535, 10, -3 }, { 64483, 10, -4 }, { 67625, 10, -4 }, { 59439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 13, 13, 14, 19, 20, 23, 25, 29, 29, 30, 31, 32, 33 }, aid2 { 26, 27, 25, 27, 14, 20, 19, 23, 24, 24, 26, 30, 31, 33, 32, 34, 34 } } } } } }, 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 { 757, 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 8 }, { 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 7 }, { 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 '00000371E07BB800400000000000000000000000000162C000003C60 8000000000005801D000001E04100000000C0CE5DE06B3D793C81408AC032572740082F8A9652A 39098835BE6CD88E67B2E4BDBB9731286DC717D8E9A7BAE8DC8E08000308000200001000061000 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 "3,5-dimethoxy-N-[4-[1-(2-morpholinoacetyl)indolin-5-yl]thi azol-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 "3,5-dimethoxy-N-[4-[1-[2-(4-morpholinyl)-1-oxoethyl]-2,3-d ihydroindol-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 "3,5-dimethoxy-N-[4-[1-(2-morpholin-4-ylacetyl)-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 "3,5-dimethoxy-N-[4-[1-(2-morpholin-4-ylacetyl)-2,3-dihydro indol-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 "3,5-dimethoxy-N-[4-[1-(2-morpholin-4-ylethanoyl)-2,3-dihyd roindol-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 "3,5-dimethoxy-N-[4-[1-(2-morpholinoacetyl)indolin-5-yl]thi azol-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/C26H28N4O5S/c1-33-20-12-19(13-21(14-20)34-2)25(32 )28-26-27-22(16-36-26)17-3-4-23-18(11-17)5-6-30(23)24(31)15-29-7-9-35-10-8-29/ h3-4,11-14,16H,5-10,15H2,1-2H3,(H,27,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BJYKVGWDZIBWEE-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 { 28, 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 "508.17804118" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.6" }, { 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)N(CC4)C(=O) CN5CCOCC5)OC" }, { 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)N(CC4)C(=O) CN5CCOCC5)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 { 122, 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 "508.17804118" } }, count { heavy-atom 36, 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 } } }