PC-Compounds ::= { { id { id cid 66988893 }, 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 }, element { o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 16, 17, 17, 17, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43 }, aid2 { 19, 30, 18, 19, 27, 33, 21, 36, 42, 13, 15, 22, 9, 11, 14, 19, 10, 44, 45, 12, 13, 17, 46, 47, 15, 18, 21, 48, 49, 50, 20, 18, 23, 24, 25, 26, 51, 52, 27, 53, 29, 28, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 28, 67, 31, 32, 68, 69, 70, 34, 71, 35, 72, 37, 73, 74, 36, 75, 36, 76, 38, 39, 40, 77, 41, 78, 43, 79, 43, 80, 81, 82, 83, 84 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 14, below 19, 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 }, conformers { { x { { 128624, 10, -4 }, { 100771, 10, -4 }, { 115356, 10, -4 }, { 54641, 10, -4 }, { 86512, 10, -4 }, { 132331, 10, -4 }, { 80622, 10, -4 }, { 112348, 10, -4 }, { 10592, 10, -3 }, { 9592, 10, -3 }, { 120008, 10, -4 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 104688, 10, -4 }, { 80622, 10, -4 }, { 83623, 10, -4 }, { 129405, 10, -4 }, { 91493, 10, -4 }, { 118776, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 71962, 10, -4 }, { 75754, 10, -4 }, { 89794, 10, -4 }, { 77453, 10, -4 }, { 137066, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 135052, 10, -4 }, { 106082, 10, -4 }, { 109654, 10, -4 }, { 45981, 10, -4 }, { 115867, 10, -4 }, { 119439, 10, -4 }, { 122546, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 135437, 10, -4 }, { 2, 10, 0 }, { 10449, 10, -3 }, { 111461, 10, -4 }, { 115259, 10, -4 }, { 123108, 10, -4 }, { 108673, 10, -4 }, { 99938, 10, -4 }, { 100702, 10, -4 }, { 134155, 10, -4 }, { 126305, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 7958, 10, -3 }, { 70875, 10, -4 }, { 71928, 10, -4 }, { 94673, 10, -4 }, { 93619, 10, -4 }, { 84915, 10, -4 }, { 72574, 10, -4 }, { 73628, 10, -4 }, { 82332, 10, -4 }, { 13308, 10, -3 }, { 141815, 10, -4 }, { 141051, 10, -4 }, { 57932, 10, -4 }, { 139801, 10, -4 }, { 139037, 10, -4 }, { 130302, 10, -4 }, { 101942, 10, -4 }, { 107728, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 117793, 10, -4 }, { 12358, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 129544, 10, -4 }, { 137364, 10, -4 }, { 141331, 10, -4 }, { 14631, 10, -4 } }, y { { 15244, 10, -4 }, { 23337, 10, -4 }, { 26377, 10, -4 }, { 1166, 10, -3 }, { -23336, 10, -4 }, { -24142, 10, -4 }, { -334, 10, -3 }, { 932, 10, -3 }, { 166, 10, -3 }, { 166, 10, -3 }, { 2892, 10, -4 }, { 9707, 10, -4 }, { -6388, 10, -4 }, { 15748, 10, -4 }, { 666, 10, -3 }, { 25777, 10, -4 }, { 6312, 10, -4 }, { 19607, 10, -4 }, { 1698, 10, -3 }, { 1166, 10, -3 }, { -15893, 10, -4 }, { -834, 10, -3 }, { 31948, 10, -4 }, { 33647, 10, -4 }, { 17908, 10, -4 }, { -115, 10, -4 }, { 666, 10, -3 }, { -334, 10, -3 }, { -17955, 10, -4 }, { 22904, 10, -4 }, { -2746, 10, -3 }, { -10512, 10, -4 }, { 666, 10, -3 }, { -29522, 10, -4 }, { -12574, 10, -4 }, { -2208, 10, -3 }, { 1166, 10, -3 }, { 666, 10, -3 }, { 2166, 10, -3 }, { 1166, 10, -3 }, { 2666, 10, -3 }, { -33647, 10, -4 }, { 2166, 10, -3 }, { -4373, 10, -4 }, { -1123, 10, -4 }, { -1093, 10, -4 }, { -2477, 10, -4 }, { 20497, 10, -4 }, { 19733, 10, -4 }, { 10998, 10, -4 }, { 10298, 10, -4 }, { 11682, 10, -4 }, { 1786, 10, -3 }, { -1454, 10, -3 }, { 36827, 10, -4 }, { 35773, 10, -4 }, { 27069, 10, -4 }, { 29821, 10, -4 }, { 38526, 10, -4 }, { 37472, 10, -4 }, { 21734, 10, -4 }, { 13029, 10, -4 }, { 14082, 10, -4 }, { -4865, 10, -4 }, { -4101, 10, -4 }, { 4634, 10, -4 }, { -644, 10, -3 }, { 18919, 10, -4 }, { 27654, 10, -4 }, { 2689, 10, -3 }, { -32075, 10, -4 }, { -4619, 10, -4 }, { 191, 10, -3 }, { 191, 10, -3 }, { -35416, 10, -4 }, { -796, 10, -3 }, { 46, 10, -3 }, { 2476, 10, -3 }, { 856, 10, -3 }, { 3286, 10, -3 }, { -35573, 10, -4 }, { -3954, 10, -3 }, { -31721, 10, -4 }, { 2476, 10, -3 } }, 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 }, aid1 { 7, 7, 7, 8, 10, 10, 12, 15, 20, 22, 27, 29, 29, 31, 32, 34, 35, 37, 37, 38, 39, 40, 41 }, aid2 { 13, 15, 22, 14, 12, 13, 15, 20, 27, 28, 28, 31, 32, 34, 35, 36, 36, 38, 39, 40, 41, 43, 43 } } } } } }, 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 { 946, 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 6 }, { 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 0 }, { 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 '00000371F07E38000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000E0CE19E063ECEB30C1C00A803B4F74C008288203722 2008D821BE6CD80C267AC4B5BB8639A8E6C019C8E9C79CDFF3FFA0000000000000004000000000 000000000000000000'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 "methyl 2-[[7-benzyloxy-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl] methyl]-2-methyl-pentanoate" }, { 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 "2-[[1-(2,2-dimethyl-1-oxopropyl)-3-[(4-methoxyphenyl)-oxom ethyl]-7-phenylmethoxy-2-indolizinyl]methyl]-2-methylpentanoic acid methyl 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 "methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2 -yl]methyl]-2-methylpentanoate" }, { 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 "methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2 -yl]methyl]-2-methylpentanoate" }, { 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 "methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxyphenyl)carbonyl-7-phenylmethoxy-ind olizin-2-yl]methyl]-2-methyl-pentanoate" }, { 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 "2-[(7-benzoxy-3-p-anisoyl-1-pivaloyl-indolizin-2-yl)methyl ]-2-methyl-valeric acid methyl 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/C36H41NO6/c1-8-19-36(5,34(40)42-7)22-28-30(33(39) 35(2,3)4)29-21-27(43-23-24-12-10-9-11-13-24)18-20-37(29)31(28)32(38)25-14-16-2 6(41-6)17-15-25/h9-18,20-21H,8,19,22-23H2,1-7H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QNNKTPMQQPTWCR-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 { 86, 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 "583.29338803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H41NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "583.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C)(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C( =O)C4=CC=C(C=C4)OC)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C)(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C( =O)C4=CC=C(C=C4)OC)C(=O)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 { 833, 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 "583.29338803" } }, count { heavy-atom 43, 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 } } }