PC-Compounds ::= { { id { id cid 67217379 }, 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, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 20, 29, 22, 30, 17, 22, 26, 37, 43, 12, 13, 21, 9, 14, 22, 44, 10, 45, 46, 12, 15, 17, 20, 24, 25, 26, 15, 18, 19, 47, 48, 49, 17, 18, 23, 50, 27, 51, 52, 53, 54, 23, 55, 56, 57, 58, 59, 60, 61, 62, 28, 63, 64, 65, 31, 32, 33, 66, 67, 36, 68, 69, 34, 70, 35, 71, 38, 39, 37, 72, 37, 73, 74, 75, 76, 40, 77, 41, 78, 42, 79, 42, 80, 81, 82, 83, 84 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 14, bottom 22, below 44, 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 { { 54641, 10, -4 }, { 151901, 10, -4 }, { 80622, 10, -4 }, { 151901, 10, -4 }, { 112493, 10, -4 }, { 158312, 10, -4 }, { 106603, 10, -4 }, { 136901, 10, -4 }, { 131901, 10, -4 }, { 121901, 10, -4 }, { 71962, 10, -4 }, { 116065, 10, -4 }, { 106603, 10, -4 }, { 131901, 10, -4 }, { 116065, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 136901, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 146901, 10, -4 }, { 89282, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 119171, 10, -4 }, { 131901, 10, -4 }, { 128956, 10, -4 }, { 45981, 10, -4 }, { 161901, 10, -4 }, { 132063, 10, -4 }, { 135635, 10, -4 }, { 3732, 10, -3 }, { 141848, 10, -4 }, { 14542, 10, -3 }, { 166901, 10, -4 }, { 148527, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 161418, 10, -4 }, { 130701, 10, -4 }, { 130824, 10, -4 }, { 137727, 10, -4 }, { 127151, 10, -4 }, { 127151, 10, -4 }, { 117991, 10, -4 }, { 97942, 10, -4 }, { 14165, 10, -3 }, { 14165, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 72331, 10, -4 }, { 63862, 10, -4 }, { 61592, 10, -4 }, { 71592, 10, -4 }, { 80062, 10, -4 }, { 82331, 10, -4 }, { 13727, 10, -3 }, { 128801, 10, -4 }, { 126531, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 160824, 10, -4 }, { 167727, 10, -4 }, { 127922, 10, -4 }, { 133709, 10, -4 }, { 143774, 10, -4 }, { 149561, 10, -4 }, { 17227, 10, -3 }, { 170001, 10, -4 }, { 161531, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 155525, 10, -4 }, { 163344, 10, -4 }, { 167311, 10, -4 } }, y { { 5333, 10, -4 }, { 17653, 10, -4 }, { 20333, 10, -4 }, { 333, 10, -4 }, { -24663, 10, -4 }, { -25468, 10, -4 }, { -4667, 10, -4 }, { 8993, 10, -4 }, { 333, 10, -4 }, { 333, 10, -4 }, { 5333, 10, -4 }, { -7715, 10, -4 }, { 5333, 10, -4 }, { 17653, 10, -4 }, { 838, 10, -3 }, { 5333, 10, -4 }, { 10333, 10, -4 }, { 10333, 10, -4 }, { 26314, 10, -4 }, { 333, 10, -4 }, { -9667, 10, -4 }, { 8993, 10, -4 }, { -4667, 10, -4 }, { 13993, 10, -4 }, { -3328, 10, -4 }, { -1722, 10, -3 }, { 34974, 10, -4 }, { -19282, 10, -4 }, { 333, 10, -4 }, { 17653, 10, -4 }, { -28787, 10, -4 }, { -11839, 10, -4 }, { 5333, 10, -4 }, { -30849, 10, -4 }, { -13901, 10, -4 }, { 26314, 10, -4 }, { -23406, 10, -4 }, { 333, 10, -4 }, { 15333, 10, -4 }, { 5333, 10, -4 }, { 20333, 10, -4 }, { 15333, 10, -4 }, { -34974, 10, -4 }, { 8993, 10, -4 }, { -5773, 10, -4 }, { -1788, 10, -4 }, { 21638, 10, -4 }, { 13668, 10, -4 }, { 14273, 10, -4 }, { 16533, 10, -4 }, { 22328, 10, -4 }, { 30299, 10, -4 }, { -4417, 10, -4 }, { -4417, 10, -4 }, { -15867, 10, -4 }, { -7767, 10, -4 }, { 17093, 10, -4 }, { 19362, 10, -4 }, { 10893, 10, -4 }, { -6428, 10, -4 }, { -8697, 10, -4 }, { -228, 10, -4 }, { 38074, 10, -4 }, { 40343, 10, -4 }, { 31874, 10, -4 }, { -4417, 10, -4 }, { -4417, 10, -4 }, { 11547, 10, -4 }, { 15533, 10, -4 }, { -33402, 10, -4 }, { -5946, 10, -4 }, { -36743, 10, -4 }, { -9286, 10, -4 }, { 23213, 10, -4 }, { 31683, 10, -4 }, { 29414, 10, -4 }, { -5867, 10, -4 }, { 18433, 10, -4 }, { 2233, 10, -4 }, { 26533, 10, -4 }, { 18433, 10, -4 }, { -369, 10, -2 }, { -40867, 10, -4 }, { -33048, 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 }, aid1 { 7, 7, 7, 8, 10, 10, 13, 13, 16, 16, 21, 28, 28, 31, 32, 33, 33, 34, 35, 38, 39, 40, 41 }, aid2 { 12, 13, 21, 14, 12, 15, 15, 18, 18, 23, 23, 31, 32, 34, 35, 38, 39, 37, 37, 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 { 905, 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 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 '00000371F07E38000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000F0CE19E063ECEB30C1C00A803B4F74C008288203722 2008D821BE6CD80C26F6C4B5BB86312864E011C8E9879CDDE3DF20000000000000004000000000 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-(3-benzyloxy-2,2-dimethyl-propanoyl)-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-[[7-(2,2-dimethyl-1-oxo-3-phenylmethoxypropyl)-3-[(4-met hoxyphenyl)-oxomethyl]-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-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-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-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-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-[[7-(2,2-dimethyl-3-phenylmethoxy-propanoyl)-3-(4-methoxyphenyl)carbonyl-in dolizin-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-(3-benzoxy-2,2-dimethyl-propanoyl)-3-p-anisoyl-indol izin-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/c1-6-11-28(35(40)43-7-2)20-29-22-30-21- 27(34(39)36(3,4)24-42-23-25-12-9-8-10-13-25)18-19-37(30)32(29)33(38)26-14-16-3 1(41-5)17-15-26/h8-10,12-19,21-22,28H,6-7,11,20,23-24H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VSEDKERDOVSKQA-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 { 8, 10, 0 } }, { 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=C1)C(=O)C(C)(C)COCC3=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=C1)C(=O)C(C)(C)COCC3=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 } } }