PC-Compounds ::= { { id { id cid 66989230 }, 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, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 15, 23, 31, 25, 32, 23, 24, 35, 43, 13, 14, 22, 9, 10, 13, 11, 44, 45, 14, 15, 16, 23, 46, 15, 19, 20, 21, 24, 17, 18, 47, 48, 25, 49, 27, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 26, 61, 28, 26, 62, 63, 64, 65, 29, 30, 33, 66, 34, 67, 36, 68, 69, 37, 70, 71, 35, 72, 35, 73, 74, 75, 76, 38, 39, 40, 77, 41, 78, 42, 79, 42, 80, 81, 82, 83, 84 }, order { double, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 16, bottom 23, below 46, 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 { { 102976, 10, -4 }, { 130638, 10, -4 }, { 54641, 10, -4 }, { 124714, 10, -4 }, { 86512, 10, -4 }, { 132331, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 10592, 10, -3 }, { 90084, 10, -4 }, { 113581, 10, -4 }, { 86512, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 93191, 10, -4 }, { 111844, 10, -4 }, { 71962, 10, -4 }, { 119504, 10, -4 }, { 79834, 10, -4 }, { 93955, 10, -4 }, { 79069, 10, -4 }, { 71962, 10, -4 }, { 122977, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 117768, 10, -4 }, { 102976, 10, -4 }, { 106082, 10, -4 }, { 109654, 10, -4 }, { 140035, 10, -4 }, { 45981, 10, -4 }, { 115867, 10, -4 }, { 119439, 10, -4 }, { 122546, 10, -4 }, { 147695, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 135437, 10, -4 }, { 104142, 10, -4 }, { 1111, 10, -2 }, { 107754, 10, -4 }, { 108744, 10, -4 }, { 106018, 10, -4 }, { 71962, 10, -4 }, { 122604, 10, -4 }, { 125331, 10, -4 }, { 84448, 10, -4 }, { 75693, 10, -4 }, { 75219, 10, -4 }, { 98096, 10, -4 }, { 9857, 10, -3 }, { 89815, 10, -4 }, { 74928, 10, -4 }, { 74454, 10, -4 }, { 8321, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 123874, 10, -4 }, { 116691, 10, -4 }, { 111662, 10, -4 }, { 101942, 10, -4 }, { 107728, 10, -4 }, { 136935, 10, -4 }, { 144784, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 117793, 10, -4 }, { 12358, 10, -3 }, { 151681, 10, -4 }, { 152445, 10, -4 }, { 14371, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 129544, 10, -4 }, { 137364, 10, -4 }, { 141331, 10, -4 } }, y { { 20992, 10, -4 }, { 10813, 10, -4 }, { 11377, 10, -4 }, { -5463, 10, -4 }, { -23618, 10, -4 }, { -24424, 10, -4 }, { -3623, 10, -4 }, { 1377, 10, -4 }, { 1377, 10, -4 }, { 9425, 10, -4 }, { 7805, 10, -4 }, { 26373, 10, -4 }, { -667, 10, -3 }, { 6377, 10, -4 }, { 1893, 10, -3 }, { 17653, 10, -4 }, { 11377, 10, -4 }, { 24081, 10, -4 }, { 33816, 10, -4 }, { 33051, 10, -4 }, { 19694, 10, -4 }, { -8623, 10, -4 }, { 4385, 10, -4 }, { -16175, 10, -4 }, { 6377, 10, -4 }, { -3623, 10, -4 }, { 33929, 10, -4 }, { -18237, 10, -4 }, { -27743, 10, -4 }, { -10794, 10, -4 }, { 7393, 10, -4 }, { 6377, 10, -4 }, { -29805, 10, -4 }, { -12857, 10, -4 }, { -22362, 10, -4 }, { 1382, 10, -3 }, { 11377, 10, -4 }, { 6377, 10, -4 }, { 21377, 10, -4 }, { 11377, 10, -4 }, { 26377, 10, -4 }, { 21377, 10, -4 }, { -33929, 10, -4 }, { -4562, 10, -4 }, { -203, 10, -3 }, { 9926, 10, -4 }, { 23023, 10, -4 }, { 15533, 10, -4 }, { 17577, 10, -4 }, { 18712, 10, -4 }, { 26202, 10, -4 }, { 37956, 10, -4 }, { 3843, 10, -3 }, { 29675, 10, -4 }, { 28437, 10, -4 }, { 37192, 10, -4 }, { 37666, 10, -4 }, { 24309, 10, -4 }, { 15554, 10, -4 }, { 1508, 10, -3 }, { -14823, 10, -4 }, { -6723, 10, -4 }, { 35006, 10, -4 }, { 40035, 10, -4 }, { 32853, 10, -4 }, { -32357, 10, -4 }, { -4901, 10, -4 }, { 2023, 10, -4 }, { 3407, 10, -4 }, { 1628, 10, -4 }, { 1628, 10, -4 }, { -35698, 10, -4 }, { -8242, 10, -4 }, { 9071, 10, -4 }, { 17806, 10, -4 }, { 1857, 10, -3 }, { 177, 10, -4 }, { 24477, 10, -4 }, { 8277, 10, -4 }, { 32577, 10, -4 }, { 24477, 10, -4 }, { -35855, 10, -4 }, { -39822, 10, -4 }, { -32003, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 10, 11, 14, 17, 22, 25, 28, 28, 29, 30, 33, 34, 37, 37, 38, 39, 40, 41 }, aid2 { 13, 14, 22, 10, 13, 14, 16, 17, 25, 26, 26, 29, 30, 33, 34, 35, 35, 38, 39, 40, 41, 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 { 915, 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 15 }, { 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 8000000000005801F400001E00000000000F0CE19E063ECEB30C1C00A803B4F74C008288203722 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 "ethyl 2-[[7-benzyloxy-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl] 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]pentanoic 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 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2 -yl]methyl]pentanoate" }, { 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 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2 -yl]methyl]pentanoate" }, { 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 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxyphenyl)carbonyl-7-phenylmethoxy-ind olizin-2-yl]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 ]valeric 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/C36H41NO6/c1-7-12-26(35(40)42-8-2)21-29-31(34(39) 36(3,4)5)30-22-28(43-23-24-13-10-9-11-14-24)19-20-37(30)32(29)33(38)25-15-17-2 7(41-6)18-16-25/h9-11,13-20,22,26H,7-8,12,21,23H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TZDDSQYADMZLPV-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(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)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(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)OCC" }, { 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 } } }