PC-Compounds ::= { { id { id cid 60160236 }, 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, 87, 88 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 30, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 21, 30, 27, 32, 39, 32, 31, 38, 42, 19, 27, 60, 28, 31, 35, 13, 14, 15, 19, 13, 16, 17, 43, 14, 16, 18, 44, 15, 17, 18, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 21, 23, 24, 61, 22, 62, 25, 28, 32, 24, 63, 64, 65, 66, 26, 67, 68, 29, 31, 69, 29, 33, 70, 71, 33, 34, 72, 73, 36, 37, 74, 38, 75, 76, 77, 78, 79, 80, 81, 82, 40, 83, 84, 85, 41, 86, 42, 87, 88 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 21, above 1, top 22, bottom 20, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 25, bottom 28, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 25, top 31, bottom 29, below 69, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 1, top 34, bottom 33, below 72, parity counterclockwise, 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, 87, 88 }, conformers { { x { { 79648, 10, -4 }, { 44487, 10, -4 }, { 79128, 10, -4 }, { 88976, 10, -4 }, { 44487, 10, -4 }, { 34782, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 52849, 10, -4 }, { 37576, 10, -4 }, { 36125, 10, -4 }, { 52849, 10, -4 }, { 37576, 10, -4 }, { 36125, 10, -4 }, { 46633, 10, -4 }, { 44487, 10, -4 }, { 27757, 10, -4 }, { 44487, 10, -4 }, { 89435, 10, -4 }, { 79568, 10, -4 }, { 70468, 10, -4 }, { 98792, 10, -4 }, { 9717, 10, -3 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70627, 10, -4 }, { 53147, 10, -4 }, { 79128, 10, -4 }, { 61647, 10, -4 }, { 70589, 10, -4 }, { 44487, 10, -4 }, { 7923, 10, -3 }, { 61909, 10, -4 }, { 35827, 10, -4 }, { 87788, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 58774, 10, -4 }, { 36235, 10, -4 }, { 41201, 10, -4 }, { 58955, 10, -4 }, { 5497, 10, -3 }, { 3414, 10, -3 }, { 31642, 10, -4 }, { 34005, 10, -4 }, { 30019, 10, -4 }, { 43539, 10, -4 }, { 51884, 10, -4 }, { 40788, 10, -4 }, { 48187, 10, -4 }, { 22945, 10, -4 }, { 25826, 10, -4 }, { 42367, 10, -4 }, { 38381, 10, -4 }, { 58517, 10, -4 }, { 88824, 10, -4 }, { 85094, 10, -4 }, { 97645, 10, -4 }, { 104992, 10, -4 }, { 10302, 10, -3 }, { 94132, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 56438, 10, -4 }, { 63928, 10, -4 }, { 67913, 10, -4 }, { 75991, 10, -4 }, { 56242, 10, -4 }, { 7597, 10, -3 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 8235, 10, -3 }, { 84587, 10, -4 }, { 76109, 10, -4 }, { 64988, 10, -4 }, { 56528, 10, -4 }, { 5883, 10, -3 }, { 84688, 10, -4 }, { 93158, 10, -4 }, { 90888, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 36923, 10, -4 }, { -3562, 10, -4 }, { 6438, 10, -4 }, { 14702, 10, -4 }, { 6438, 10, -4 }, { 11493, 10, -4 }, { -18562, 10, -4 }, { 21438, 10, -4 }, { -33562, 10, -4 }, { -48045, 10, -4 }, { -52396, 10, -4 }, { -48045, 10, -4 }, { -3839, 10, -3 }, { -41943, 10, -4 }, { -3839, 10, -3 }, { -57164, 10, -4 }, { -51073, 10, -4 }, { -52873, 10, -4 }, { -23562, 10, -4 }, { 28129, 10, -4 }, { 26507, 10, -4 }, { 21438, 10, -4 }, { 24601, 10, -4 }, { 34468, 10, -4 }, { 11438, 10, -4 }, { 6438, 10, -4 }, { -8562, 10, -4 }, { 26438, 10, -4 }, { -3562, 10, -4 }, { 42131, 10, -4 }, { 11438, 10, -4 }, { 16438, 10, -4 }, { 36853, 10, -4 }, { 52131, 10, -4 }, { 26438, 10, -4 }, { 57164, 10, -4 }, { 57097, 10, -4 }, { 21438, 10, -4 }, { 1438, 10, -4 }, { 25505, 10, -4 }, { 18074, 10, -4 }, { 9414, 10, -4 }, { -49872, 10, -4 }, { -58449, 10, -4 }, { -44485, 10, -4 }, { -39466, 10, -4 }, { -32564, 10, -4 }, { -36783, 10, -4 }, { -43738, 10, -4 }, { -32564, 10, -4 }, { -39466, 10, -4 }, { -62537, 10, -4 }, { -6046, 10, -3 }, { -56048, 10, -4 }, { -56048, 10, -4 }, { -48964, 10, -4 }, { -58764, 10, -4 }, { -17736, 10, -4 }, { -24638, 10, -4 }, { -21662, 10, -4 }, { 2196, 10, -3 }, { 32965, 10, -4 }, { 18508, 10, -4 }, { 24529, 10, -4 }, { 36521, 10, -4 }, { 39873, 10, -4 }, { 5612, 10, -4 }, { 12515, 10, -4 }, { 3338, 10, -4 }, { -9388, 10, -4 }, { -2485, 10, -4 }, { 45241, 10, -4 }, { 39891, 10, -4 }, { 49052, 10, -4 }, { 31188, 10, -4 }, { 31188, 10, -4 }, { 51807, 10, -4 }, { 60285, 10, -4 }, { 62522, 10, -4 }, { 62479, 10, -4 }, { 60176, 10, -4 }, { 51716, 10, -4 }, { -3931, 10, -4 }, { -1662, 10, -4 }, { 6808, 10, -4 }, { 3157, 10, -3 }, { 18722, 10, -4 }, { 375, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic }, aid1 { 6, 6, 21, 22, 26, 30, 38, 40, 41 }, aid2 { 38, 42, 62, 32, 29, 34, 40, 41, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 109, 10, 1 } }, { 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 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 10 }, { 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 '00000371F07F38000000000000000000000018000001200000003C60 C1820000000000818000001E00100000000F1CE19006320C83C004408800ADD2D8008208002422 000888818E0CC80E263E84B53B871928E7F61198A9879DDFC2CF00000000000000000000040000 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 (3R,4aR,5R,7S)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-5-cyclopropyl-1-(2- furylmethyl)-7-isopropyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carb oxylate" }, { 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 "(3R,4aR,5R,7S)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-5 -cyclopropyl-1-(2-furanylmethyl)-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[ 4,3-b]pyridine-4a-carboxylic 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 (3R,4aR,5R,7S)-3-[2-(1-adamantylmethylamin o)-2-oxoethyl]-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-7-propan-2-yl-3,4,5,7- tetrahydropyrano[4,3-b]pyridine-4a-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 "methyl (3R,4aR,5R,7S)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-5-cyclopropyl-1-(fur an-2-ylmethyl)-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a- 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 "methyl (3R,4aR,5R,7S)-3-[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl]-5-cyclopr opyl-1-(furan-2-ylmethyl)-2-oxidanylidene-7-propan-2-yl-3,4,5,7-tetrahydropyra no[4,3-b]pyridine-4a-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 "(3R,4aR,5R,7S)-3-[2-(1-adamantylmethylamino)-2-keto-ethyl] -5-cyclopropyl-1-(2-furfuryl)-7-isopropyl-2-keto-3,4,5,7-tetrahydropyrano[4,3- b]pyridine-4a-carboxylic 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/C34H46N2O6/c1-20(2)27-13-28-34(32(39)40-3,30(42-2 7)24-6-7-24)17-25(31(38)36(28)18-26-5-4-8-41-26)12-29(37)35-19-33-14-21-9-22(1 5-33)11-23(10-21)16-33/h4-5,8,13,20-25,27,30H,6-7,9-12,14-19H2,1-3H3,(H,35,37) /t21?,22?,23?,25-,27+,30+,33?,34+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YSKYRIIZSJADET-DPLZXBKHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "578.33558719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H46N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "578.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC45CC6CC(C4)CC(C 6)C5)(C(O1)C7CC7)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 "CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC45C C6CC(C4)CC(C6)C5)([C@H](O1)C7CC7)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 { 981, 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 "578.33558719" } }, count { heavy-atom 42, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }