PC-Compounds ::= { { id { id cid 53316350 }, 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 }, element { 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 7, 9, 14, 27, 15, 25, 74, 27, 13, 15, 49, 9, 11, 16, 10, 12, 14, 15, 12, 37, 11, 13, 38, 17, 39, 18, 40, 19, 41, 20, 42, 43, 44, 45, 46, 47, 48, 21, 50, 22, 51, 52, 23, 53, 24, 54, 29, 30, 25, 55, 26, 56, 57, 28, 31, 28, 32, 58, 33, 59, 60, 34, 61, 35, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 36, 72, 36, 73, 75 }, order { single, single, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 10, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 19, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 28, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 24, top 28, bottom 32, below 58, parity clockwise, type tetrahedral }, planar { left 18, ltop 12, lbottom 50, right 21, rtop 24, rbottom 54, parity same, type planar }, planar { left 20, ltop 14, lbottom 53, right 23, rtop 25, rbottom 55, parity same, type planar } }, 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 }, conformers { { x { { 53068, 10, -4 }, { 69922, 10, -4 }, { 6435, 10, -3 }, { 44421, 10, -4 }, { 68412, 10, -4 }, { 79309, 10, -4 }, { 6173, 10, -3 }, { 6173, 10, -3 }, { 5307, 10, -3 }, { 70391, 10, -4 }, { 70391, 10, -4 }, { 5307, 10, -3 }, { 80109, 10, -4 }, { 6173, 10, -3 }, { 68401, 10, -4 }, { 70391, 10, -4 }, { 79051, 10, -4 }, { 4441, 10, -3 }, { 88778, 10, -4 }, { 5173, 10, -3 }, { 39659, 10, -4 }, { 97429, 10, -4 }, { 44659, 10, -4 }, { 29659, 10, -4 }, { 44659, 10, -4 }, { 29659, 10, -4 }, { 74149, 10, -4 }, { 34659, 10, -4 }, { 106098, 10, -4 }, { 97412, 10, -4 }, { 53436, 10, -4 }, { 2, 10, 0 }, { 8411, 10, -3 }, { 11475, 10, -3 }, { 106064, 10, -4 }, { 114732, 10, -4 }, { 4457, 10, -3 }, { 77003, 10, -4 }, { 7576, 10, -3 }, { 45709, 10, -4 }, { 85315, 10, -4 }, { 59866, 10, -4 }, { 73491, 10, -4 }, { 7576, 10, -3 }, { 67291, 10, -4 }, { 82151, 10, -4 }, { 8442, 10, -3 }, { 75951, 10, -4 }, { 83917, 10, -4 }, { 39738, 10, -4 }, { 92771, 10, -4 }, { 84801, 10, -4 }, { 49358, 10, -4 }, { 45555, 10, -4 }, { 38931, 10, -4 }, { 29659, 10, -4 }, { 23459, 10, -4 }, { 27287, 10, -4 }, { 28833, 10, -4 }, { 35736, 10, -4 }, { 106109, 10, -4 }, { 92037, 10, -4 }, { 50465, 10, -4 }, { 58878, 10, -4 }, { 56407, 10, -4 }, { 18395, 10, -4 }, { 14011, 10, -4 }, { 21605, 10, -4 }, { 83569, 10, -4 }, { 90286, 10, -4 }, { 84651, 10, -4 }, { 120124, 10, -4 }, { 106053, 10, -4 }, { 3898, 10, -3 }, { 120096, 10, -4 } }, y { { 32522, 10, -4 }, { -8218, 10, -4 }, { -8995, 10, -4 }, { -29551, 10, -4 }, { -25473, 10, -4 }, { 2368, 10, -4 }, { 27518, 10, -4 }, { 7518, 10, -4 }, { 22518, 10, -4 }, { 12518, 10, -4 }, { 22518, 10, -4 }, { 12518, 10, -4 }, { 10426, 10, -4 }, { -2482, 10, -4 }, { 147, 10, -4 }, { 32518, 10, -4 }, { 27518, 10, -4 }, { 7518, 10, -4 }, { 1541, 10, -3 }, { -2482, 10, -4 }, { -893, 10, -4 }, { 10396, 10, -4 }, { -9553, 10, -4 }, { -893, 10, -4 }, { -19554, 10, -4 }, { -10893, 10, -4 }, { -17281, 10, -4 }, { -19554, 10, -4 }, { 15381, 10, -4 }, { 396, 10, -4 }, { -24346, 10, -4 }, { -13481, 10, -4 }, { -18153, 10, -4 }, { 10366, 10, -4 }, { -4619, 10, -4 }, { 366, 10, -4 }, { 22516, 10, -4 }, { 17858, 10, -4 }, { 19418, 10, -4 }, { 16768, 10, -4 }, { 7059, 10, -4 }, { -8395, 10, -4 }, { 27148, 10, -4 }, { 35618, 10, -4 }, { 37887, 10, -4 }, { 22148, 10, -4 }, { 30618, 10, -4 }, { 32887, 10, -4 }, { -178, 10, -3 }, { 11593, 10, -4 }, { 20153, 10, -4 }, { 20167, 10, -4 }, { 3246, 10, -4 }, { -2812, 10, -4 }, { -7181, 10, -4 }, { 5307, 10, -4 }, { -893, 10, -4 }, { -16621, 10, -4 }, { -21674, 10, -4 }, { -25659, 10, -4 }, { 21581, 10, -4 }, { -2695, 10, -4 }, { -29788, 10, -4 }, { -27317, 10, -4 }, { -18904, 10, -4 }, { -7493, 10, -4 }, { -15086, 10, -4 }, { -1947, 10, -3 }, { -24329, 10, -4 }, { -18693, 10, -4 }, { -11976, 10, -4 }, { 13456, 10, -4 }, { -10819, 10, -4 }, { -32522, 10, -4 }, { -2744, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 10, 11, 12, 13, 14, 22, 22, 25, 26, 29, 30, 34, 35 }, aid2 { 16, 15, 37, 38, 17, 40, 19, 2, 29, 30, 4, 32, 34, 35, 36, 36 } } } } } }, 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 { 94, 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 5 }, { 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 2 }, { 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 4 }, { 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 '00000371F07A38000000000000000000000012000001600000003060 00000480000058010000001E00100800000F7CE19806320882C00600880221D218000200002000 0008888108008808243680B11186700026F60088B807FEFCFFCF8000000000000000C000060000 300000000000000000'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 "[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-h ydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14 ]nonadeca-3,9-dien-2-yl] acetate" }, { 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 "acetic acid [(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-5-hydroxy-5,7,14,15-tetramethyl- 19-oxo-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3 ,9-dien-2-yl] 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 "[(1R,2R,3Z,5R,7S,9Z< /I>,11R,12S,14R,15S,16R,17S)-17-benz yl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.0 1,16.012,14]nonadeca-3,9-dien-2-yl] acetate" }, { 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 "[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-h ydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14 ]nonadeca-3,9-dien-2-yl] acetate" }, { 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 "[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-5,7,14,15-tet ramethyl-5-oxidanyl-19-oxidanylidene-17-(phenylmethyl)-13-oxa-18-azatetracyclo [9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] ethanoate" }, { 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 "acetic acid [(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-19-keto-5,7, 14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien -2-yl] 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/C30H39NO5/c1-18-10-9-13-22-26-29(5,36-26)19(2)25- 23(16-21-11-7-6-8-12-21)31-27(33)30(22,25)24(35-20(3)32)14-15-28(4,34)17-18/h6 -9,11-15,18-19,22-26,34H,10,16-17H2,1-5H3,(H,31,33)/b13-9-,15-14-/t18-,19-,22- ,23-,24+,25-,26-,28-,29+,30+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QHZKOXCMCJMHJE-ILIZJMQPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "493.28282334" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H39NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC4CC5 =CC=CC=C5)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@ H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C" }, { 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 { 882, 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 "493.28282334" } }, count { heavy-atom 36, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }