PC-Compounds ::= { { id { id cid 53377436 }, 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 }, element { s, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 24, 16, 25, 29, 32, 30, 33, 11, 13, 16, 19, 22, 23, 20, 24, 24, 25, 50, 11, 12, 34, 35, 36, 37, 13, 14, 15, 17, 38, 18, 39, 19, 18, 20, 40, 41, 42, 21, 43, 44, 45, 46, 47, 48, 49, 26, 27, 28, 30, 51, 29, 52, 31, 31, 53, 54, 55, 56, 57, 58, 59 }, order { 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, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 61105, 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 }, { 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 }, { 67796, 10, -4 }, { 138158, 10, -4 }, { 121695, 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 }, { 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 }, { 66507, 10, -4 }, { 13688, 10, -3 }, { 144225, 10, -4 }, { 139437, 10, -4 }, { 11708, 10, -3 }, { 117554, 10, -4 }, { 126309, 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 { { -625, 10, -3 }, { -4461, 10, -3 }, { 45, 10, -2 }, { 32952, 10, -4 }, { 47042, 10, -4 }, { -27662, 10, -4 }, { -48734, 10, -4 }, { 331, 10, -4 }, { 11545, 10, -4 }, { -11567, 10, -4 }, { -19614, 10, -4 }, { -14614, 10, -4 }, { -24614, 10, -4 }, { -9614, 10, -4 }, { -29614, 10, -4 }, { -37167, 10, -4 }, { -14614, 10, -4 }, { -24614, 10, -4 }, { -39229, 10, -4 }, { -9614, 10, -4 }, { -13682, 10, -4 }, { -50796, 10, -4 }, { -56177, 10, -4 }, { 241, 10, -3 }, { 12591, 10, -4 }, { 21726, 10, -4 }, { 29816, 10, -4 }, { 22771, 10, -4 }, { 31907, 10, -4 }, { 38952, 10, -4 }, { 39997, 10, -4 }, { 42088, 10, -4 }, { 56177, 10, -4 }, { -8475, 10, -4 }, { -5898, 10, -4 }, { -23762, 10, -4 }, { -15467, 10, -4 }, { -3414, 10, -4 }, { -35814, 10, -4 }, { -27714, 10, -4 }, { -38356, 10, -4 }, { -33032, 10, -4 }, { -19746, 10, -4 }, { -56863, 10, -4 }, { -52075, 10, -4 }, { -4473, 10, -3 }, { -52037, 10, -4 }, { -60792, 10, -4 }, { -60318, 10, -4 }, { 16561, 10, -4 }, { 29168, 10, -4 }, { 17756, 10, -4 }, { 45661, 10, -4 }, { 44609, 10, -4 }, { 47752, 10, -4 }, { 39566, 10, -4 }, { 58699, 10, -4 }, { 61841, 10, -4 }, { 53656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 12, 12, 13, 14, 15, 17, 20, 26, 26, 27, 28, 29, 30 }, aid2 { 21, 24, 20, 24, 13, 14, 15, 17, 18, 18, 21, 27, 28, 30, 29, 31, 31 } } } } } }, 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 { 683, 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 7 }, { 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 '00000371E07BB800400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A 39098835BE6CD88C67B2E4BDBB9431286DC717C8E9A7BAE8DC8E08000308000200001000061000 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 "N-[4-[1-[2-(dimethylamino)acetyl]indolin-5-yl]thiazol-2-yl ]-3,5-dimethoxy-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 "N-[4-[1-[2-(dimethylamino)-1-oxoethyl]-2,3-dihydroindol-5- yl]-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 "2021.05.07" }, value sval "N-[4-[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol- 5-yl]-1,3-thiazol-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 "2021.05.07" }, value sval "N-[4-[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-5-yl]-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 "2021.05.07" }, value sval "N-[4-[1-[2-(dimethylamino)ethanoyl]-2,3-dihydroindol-5-yl] -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 "2021.05.07" }, value sval "N-[4-[1-[2-(dimethylamino)acetyl]indolin-5-yl]thiazol-2-yl ]-3,5-dimethoxy-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/C24H26N4O4S/c1-27(2)13-22(29)28-8-7-16-9-15(5-6-2 1(16)28)20-14-33-24(25-20)26-23(30)17-10-18(31-3)12-19(11-17)32-4/h5-6,9-12,14 H,7-8,13H2,1-4H3,(H,25,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQRXLIRPLIXWTM-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 { 32, 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 "466.16747650" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C 4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C 4)OC)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 { 112, 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 "466.16747650" } }, count { heavy-atom 33, 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 } } }