PC-Compounds ::= { { id { id cid 67861570 }, 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, 81, 82, 83, 84, 85, 86 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 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, 40, 40, 41, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 19, 31, 20, 29, 43, 32, 44, 39, 45, 39, 9, 11, 50, 14, 17, 22, 10, 13, 47, 15, 48, 49, 12, 51, 52, 19, 53, 54, 55, 56, 57, 16, 20, 24, 25, 18, 21, 18, 23, 58, 59, 60, 27, 33, 34, 28, 61, 26, 62, 29, 63, 30, 64, 28, 39, 35, 36, 65, 32, 32, 66, 37, 38, 40, 67, 41, 68, 37, 69, 38, 70, 71, 72, 42, 73, 42, 74, 75, 76, 77, 78, 79, 80, 81, 46, 82, 83, 84, 85, 86 }, order { single, single, double, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 47, 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, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 47644, 10, -4 }, { 84143, 10, -4 }, { 29785, 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 }, { 71251, 10, -4 }, { 40035, 10, -4 }, { 77087, 10, -4 }, { 61789, 10, -4 }, { 71251, 10, -4 }, { 50751, 10, -4 }, { 74358, 10, -4 }, { 87087, 10, -4 }, { 53129, 10, -4 }, { 53129, 10, -4 }, { 33357, 10, -4 }, { 4982, 10, -3 }, { 44469, 10, -4 }, { 67679, 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 }, { 35808, 10, -4 }, { 102087, 10, -4 }, { 102087, 10, -4 }, { 107087, 10, -4 }, { 2, 10, 0 }, { 5914, 10, -3 }, { 27148, 10, -4 }, { 27148, 10, -4 }, { 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 }, { 53129, 10, -4 }, { 53129, 10, -4 }, { 2729, 10, -3 }, { 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 }, { 21042, 10, -4 }, { 25027, 10, -4 }, { 33348, 10, -4 }, { 27148, 10, -4 }, { 20948, 10, -4 } }, y { { 4302, 10, -4 }, { 32011, 10, -4 }, { -8044, 10, -3 }, { -84564, 10, -4 }, { 71626, 10, -4 }, { 56626, 10, -4 }, { -29595, 10, -4 }, { 46626, 10, -4 }, { -391, 10, -2 }, { -46543, 10, -4 }, { -22152, 10, -4 }, { -12647, 10, -4 }, { -41162, 10, -4 }, { 43579, 10, -4 }, { -56048, 10, -4 }, { 51626, 10, -4 }, { 56626, 10, -4 }, { 59673, 10, -4 }, { -5204, 10, -4 }, { 34074, 10, -4 }, { 51626, 10, -4 }, { 41626, 10, -4 }, { 61626, 10, -4 }, { -63491, 10, -4 }, { -5811, 10, -3 }, { 56626, 10, -4 }, { 26631, 10, -4 }, { 46626, 10, -4 }, { -72996, 10, -4 }, { -67616, 10, -4 }, { 11745, 10, -4 }, { -75059, 10, -4 }, { 60286, 10, -4 }, { 42966, 10, -4 }, { 17125, 10, -4 }, { 28693, 10, -4 }, { 9682, 10, -4 }, { 2125, 10, -3 }, { 61626, 10, -4 }, { 60286, 10, -4 }, { 42966, 10, -4 }, { 51626, 10, -4 }, { -78377, 10, -4 }, { -86626, 10, -4 }, { 76626, 10, -4 }, { 86626, 10, -4 }, { -37822, 10, -4 }, { -41664, 10, -4 }, { -49463, 10, -4 }, { -28316, 10, -4 }, { -27031, 10, -4 }, { -19232, 10, -4 }, { -7768, 10, -4 }, { -15567, 10, -4 }, { -47229, 10, -4 }, { -42441, 10, -4 }, { -35096, 10, -4 }, { 65567, 10, -4 }, { -10083, 10, -4 }, { -2283, 10, -4 }, { 35426, 10, -4 }, { 67826, 10, -4 }, { -62213, 10, -4 }, { -53496, 10, -4 }, { 43526, 10, -4 }, { -68894, 10, -4 }, { 65656, 10, -4 }, { 37596, 10, -4 }, { 15847, 10, -4 }, { 34586, 10, -4 }, { 3789, 10, -4 }, { 22528, 10, -4 }, { 65656, 10, -4 }, { 37596, 10, -4 }, { 51626, 10, -4 }, { -72311, 10, -4 }, { -77099, 10, -4 }, { -84444, 10, -4 }, { -92693, 10, -4 }, { -87905, 10, -4 }, { -80559, 10, -4 }, { 77703, 10, -4 }, { 708, 10, -2 }, { 86626, 10, -4 }, { 92826, 10, -4 }, { 86626, 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, 15, 15, 16, 17, 17, 21, 21, 22, 23, 24, 25, 26, 27, 27, 29, 30, 31, 31, 33, 34, 35, 36, 40, 41 }, aid2 { 14, 17, 22, 13, 16, 24, 25, 18, 18, 23, 33, 34, 28, 26, 29, 30, 28, 35, 36, 32, 32, 37, 38, 40, 41, 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 { 934, 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 16 }, { 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 C100000000005801F400001E00100000000C2CE19E063ECEB3CC1C00A803B4F74C008288203722 2008D8A1BEECD80D26F2C4B5BB86392AE6D011CAE987BCDDF3DEA0000100000040004000020000 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 "ethyl 3-[4-[3-[[2-(3,4-dimethoxyphenyl)-1-methyl-ethyl]amino]propoxy]benzoyl]-2-phe nyl-indolizine-7-carboxylate" }, { 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 ethyl ester" }, { 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 "ethyl 3-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]benzoyl]-2-phenylind olizine-7-carboxylate" }, { 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 "ethyl 3-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]benzoyl]-2-phenylind olizine-7-carboxylate" }, { 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 "ethyl 3-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]phenyl]carbonyl-2-ph enyl-indolizine-7-carboxylate" }, { 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 ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C38H40N2O6/c1-5-45-38(42)30-18-20-40-31(24-30)25- 33(28-10-7-6-8-11-28)36(40)37(41)29-13-15-32(16-14-29)46-21-9-19-39-26(2)22-27 -12-17-34(43-3)35(23-27)44-4/h6-8,10-18,20,23-26,39H,5,9,19,21-22H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JOYXOHQREAHFIM-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 { 82, 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 "620.28863700" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C38H40N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "620.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC=C(C=C3)OCCCNC(C)CC4 =CC(=C(C=C4)OC)OC)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 "CCOC(=O)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC=C(C=C3)OCCCNC(C)CC4 =CC(=C(C=C4)OC)OC)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 { 875, 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 "620.28863700" } }, count { heavy-atom 46, 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 } } }