PC-Compounds ::= { { id { id cid 67862140 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 40, 40, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 19, 31, 29, 43, 20, 32, 44, 41, 80, 41, 9, 11, 48, 15, 17, 23, 10, 13, 45, 14, 46, 47, 12, 49, 50, 19, 51, 52, 53, 54, 55, 22, 24, 16, 20, 18, 21, 18, 25, 56, 57, 58, 26, 33, 34, 29, 59, 28, 60, 30, 62, 27, 61, 35, 36, 28, 41, 63, 32, 32, 64, 37, 38, 39, 65, 40, 66, 37, 67, 38, 68, 69, 70, 42, 71, 42, 72, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 45, parity any, type tetrahedral } }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 47644, 10, -4 }, { 29785, 10, -4 }, { 84143, 10, -4 }, { 49355, 10, -4 }, { 35808, 10, -4 }, { 27148, 10, -4 }, { 405, 10, -2 }, { 61789, 10, -4 }, { 43607, 10, -4 }, { 36929, 10, -4 }, { 47179, 10, -4 }, { 44072, 10, -4 }, { 53392, 10, -4 }, { 40035, 10, -4 }, { 71251, 10, -4 }, { 77087, 10, -4 }, { 61789, 10, -4 }, { 71251, 10, -4 }, { 50751, 10, -4 }, { 74358, 10, -4 }, { 87087, 10, -4 }, { 33357, 10, -4 }, { 53129, 10, -4 }, { 4982, 10, -3 }, { 53129, 10, -4 }, { 67679, 10, -4 }, { 44469, 10, -4 }, { 44469, 10, -4 }, { 36464, 10, -4 }, { 52927, 10, -4 }, { 54323, 10, -4 }, { 46249, 10, -4 }, { 92087, 10, -4 }, { 92087, 10, -4 }, { 70786, 10, -4 }, { 57894, 10, -4 }, { 64108, 10, -4 }, { 51216, 10, -4 }, { 102087, 10, -4 }, { 102087, 10, -4 }, { 35808, 10, -4 }, { 107087, 10, -4 }, { 2, 10, 0 }, { 5914, 10, -3 }, { 3754, 10, -3 }, { 33103, 10, -4 }, { 3146, 10, -3 }, { 34434, 10, -4 }, { 51005, 10, -4 }, { 52648, 10, -4 }, { 40247, 10, -4 }, { 38603, 10, -4 }, { 52114, 10, -4 }, { 59459, 10, -4 }, { 54671, 10, -4 }, { 73177, 10, -4 }, { 54576, 10, -4 }, { 5622, 10, -3 }, { 2729, 10, -3 }, { 53129, 10, -4 }, { 53129, 10, -4 }, { 53961, 10, -4 }, { 39099, 10, -4 }, { 58994, 10, -4 }, { 88987, 10, -4 }, { 88987, 10, -4 }, { 76853, 10, -4 }, { 55968, 10, -4 }, { 66034, 10, -4 }, { 45149, 10, -4 }, { 105187, 10, -4 }, { 105187, 10, -4 }, { 113287, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 }, { 57862, 10, -4 }, { 65207, 10, -4 }, { 60419, 10, -4 }, { 30439, 10, -4 } }, y { { 10252, 10, -4 }, { -7449, 10, -3 }, { 37961, 10, -4 }, { -78614, 10, -4 }, { 77576, 10, -4 }, { 62576, 10, -4 }, { -23645, 10, -4 }, { 52576, 10, -4 }, { -3315, 10, -3 }, { -40593, 10, -4 }, { -16202, 10, -4 }, { -6697, 10, -4 }, { -35212, 10, -4 }, { -50098, 10, -4 }, { 49529, 10, -4 }, { 57576, 10, -4 }, { 62576, 10, -4 }, { 65624, 10, -4 }, { 746, 10, -4 }, { 40024, 10, -4 }, { 57576, 10, -4 }, { -57541, 10, -4 }, { 47576, 10, -4 }, { -5216, 10, -3 }, { 67576, 10, -4 }, { 32581, 10, -4 }, { 62576, 10, -4 }, { 52576, 10, -4 }, { -67046, 10, -4 }, { -61666, 10, -4 }, { 17695, 10, -4 }, { -69109, 10, -4 }, { 66236, 10, -4 }, { 48916, 10, -4 }, { 23075, 10, -4 }, { 34643, 10, -4 }, { 15632, 10, -4 }, { 272, 10, -2 }, { 66236, 10, -4 }, { 48916, 10, -4 }, { 67576, 10, -4 }, { 57576, 10, -4 }, { -72427, 10, -4 }, { -80676, 10, -4 }, { -31872, 10, -4 }, { -35714, 10, -4 }, { -43513, 10, -4 }, { -22366, 10, -4 }, { -21081, 10, -4 }, { -13282, 10, -4 }, { -1818, 10, -4 }, { -9617, 10, -4 }, { -41279, 10, -4 }, { -36491, 10, -4 }, { -29146, 10, -4 }, { 71517, 10, -4 }, { -4133, 10, -4 }, { 3667, 10, -4 }, { -56263, 10, -4 }, { 41376, 10, -4 }, { 73776, 10, -4 }, { -47546, 10, -4 }, { 49476, 10, -4 }, { -62944, 10, -4 }, { 71606, 10, -4 }, { 43546, 10, -4 }, { 21797, 10, -4 }, { 40536, 10, -4 }, { 9739, 10, -4 }, { 28478, 10, -4 }, { 71606, 10, -4 }, { 43546, 10, -4 }, { 57576, 10, -4 }, { -66361, 10, -4 }, { -71149, 10, -4 }, { -78494, 10, -4 }, { -86743, 10, -4 }, { -81955, 10, -4 }, { -74609, 10, -4 }, { 80676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 9, 14, 14, 15, 16, 17, 17, 21, 21, 22, 23, 24, 25, 26, 26, 27, 29, 30, 31, 31, 33, 34, 35, 36, 39, 40 }, aid2 { 15, 17, 23, 13, 22, 24, 16, 18, 18, 25, 33, 34, 29, 28, 30, 27, 35, 36, 28, 32, 32, 37, 38, 39, 40, 37, 38, 42, 42 } } } } } }, 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 { 903, 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 2 }, { 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 14 }, { 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 '00000371F07F38000000000000000000000000000001600000003C60 C100000000005801F400001E00100800000C2CE19E063ECEB3CC1E00A803B4F74C008288203722 2008D8A1BEECD80D26F2C4B5BB86792AE6D011CAF987BCDDF3DEA0000100000040004000020000 008000000000000000'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-[4-[3-[[2-(3,4-dimethoxyphenyl)-1-methyl-ethyl]amino]pro poxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid" }, { 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-[[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy] phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid" }, { 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-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]b enzoyl]-2-phenylindolizine-7-carboxylic acid" }, { 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-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]b enzoyl]-2-phenylindolizine-7-carboxylic acid" }, { 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-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]p henyl]carbonyl-2-phenyl-indolizine-7-carboxylic acid" }, { 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-[4-[3-[[2-(3,4-dimethoxyphenyl)-1-methyl-ethyl]amino]pro poxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H36N2O6/c1-24(20-25-10-15-32(42-2)33(21-25)43- 3)37-17-7-19-44-30-13-11-27(12-14-30)35(39)34-31(26-8-5-4-6-9-26)23-29-22-28(3 6(40)41)16-18-38(29)34/h4-6,8-16,18,21-24,37H,7,17,19-20H2,1-3H3,(H,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FABGXRICUNDJHS-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 { 53, 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 "592.25733687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H36N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "592.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CC(=C(C=C1)OC)OC)NCCCOC2=CC=C(C=C2)C(=O)C3=C(C=C4N3 C=CC(=C4)C(=O)O)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CC(=C(C=C1)OC)OC)NCCCOC2=CC=C(C=C2)C(=O)C3=C(C=C4N3 C=CC(=C4)C(=O)O)C5=CC=CC=C5" }, { 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 { 985, 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 "592.25733687" } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }