PC-Compounds ::= { { id { id cid 10994704 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 14, 14, 23, 19, 26, 20, 48, 19, 21, 28, 23, 29, 27, 33, 27, 12, 13, 19, 15, 18, 13, 14, 37, 15, 38, 16, 39, 40, 17, 20, 41, 18, 21, 22, 42, 43, 24, 25, 44, 45, 46, 25, 47, 27, 49, 50, 51, 30, 52, 53, 54, 55, 56, 31, 32, 34, 57, 35, 58, 59, 60, 61, 36, 62, 36, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 20, bottom 17, below 41, 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 }, conformers { { x { { 57583, 10, -4 }, { 59772, 10, -4 }, { 25592, 10, -4 }, { 84511, 10, -4 }, { 39951, 10, -4 }, { 96586, 10, -4 }, { 64255, 10, -4 }, { 112141, 10, -4 }, { 98639, 10, -4 }, { 4116, 10, -3 }, { 64949, 10, -4 }, { 5015, 10, -3 }, { 4186, 10, -3 }, { 6236, 10, -3 }, { 44616, 10, -4 }, { 75077, 10, -4 }, { 82849, 10, -4 }, { 79265, 10, -4 }, { 35568, 10, -4 }, { 75601, 10, -4 }, { 93111, 10, -4 }, { 85695, 10, -4 }, { 66843, 10, -4 }, { 99728, 10, -4 }, { 95995, 10, -4 }, { 2, 10, 0 }, { 102258, 10, -4 }, { 106444, 10, -4 }, { 71326, 10, -4 }, { 10992, 10, -3 }, { 119778, 10, -4 }, { 103537, 10, -4 }, { 118404, 10, -4 }, { 123253, 10, -4 }, { 107013, 10, -4 }, { 116871, 10, -4 }, { 53876, 10, -4 }, { 34813, 10, -4 }, { 44566, 10, -4 }, { 38473, 10, -4 }, { 80741, 10, -4 }, { 69447, 10, -4 }, { 73788, 10, -4 }, { 83406, 10, -4 }, { 72462, 10, -4 }, { 704, 10, -2 }, { 105848, 10, -4 }, { 84835, 10, -4 }, { 1486, 10, -3 }, { 16533, 10, -4 }, { 2514, 10, -3 }, { 112544, 10, -4 }, { 106408, 10, -4 }, { 66942, 10, -4 }, { 7571, 10, -3 }, { 7571, 10, -3 }, { 123735, 10, -4 }, { 97425, 10, -4 }, { 123238, 10, -4 }, { 122288, 10, -4 }, { 113571, 10, -4 }, { 129365, 10, -4 }, { 103055, 10, -4 }, { 119025, 10, -4 } }, y { { 25076, 10, -4 }, { -4069, 10, -4 }, { -15047, 10, -4 }, { -16882, 10, -4 }, { -24732, 10, -4 }, { -7227, 10, -4 }, { -20799, 10, -4 }, { 26187, 10, -4 }, { 37036, 10, -4 }, { -7454, 10, -4 }, { 1525, 10, -3 }, { -3066, 10, -4 }, { 2526, 10, -4 }, { 559, 10, -3 }, { 12138, 10, -4 }, { -2356, 10, -4 }, { 3937, 10, -4 }, { 13273, 10, -4 }, { -15744, 10, -4 }, { -12342, 10, -4 }, { 2149, 10, -4 }, { 21468, 10, -4 }, { -1114, 10, -3 }, { 10194, 10, -4 }, { 19918, 10, -4 }, { -23337, 10, -4 }, { 27714, 10, -4 }, { -8906, 10, -4 }, { -2787, 10, -3 }, { -18282, 10, -4 }, { -19961, 10, -4 }, { -25981, 10, -4 }, { 33983, 10, -4 }, { -29337, 10, -4 }, { -35357, 10, -4 }, { -37036, 10, -4 }, { -10706, 10, -4 }, { 7279, 10, -4 }, { 18338, 10, -4 }, { 12976, 10, -4 }, { -4878, 10, -4 }, { -11587, 10, -4 }, { -18271, 10, -4 }, { 2723, 10, -3 }, { -1376, 10, -3 }, { -6061, 10, -4 }, { 92, 10, -2 }, { -23074, 10, -4 }, { -1987, 10, -3 }, { -28477, 10, -4 }, { -26804, 10, -4 }, { -7793, 10, -4 }, { -2706, 10, -4 }, { -32254, 10, -4 }, { -32254, 10, -4 }, { -23486, 10, -4 }, { -15188, 10, -4 }, { -2494, 10, -3 }, { 301, 10, -2 }, { 38816, 10, -4 }, { 37866, 10, -4 }, { -30378, 10, -4 }, { -4013, 10, -3 }, { -42849, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 16, 17, 17, 18, 21, 22, 24, 30, 30, 31, 32, 34, 35 }, aid2 { 37, 38, 2, 20, 18, 21, 22, 24, 25, 25, 31, 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 { 808, 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 10 }, { 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 '00000371E07B3C000000000000000000000016000000000000003C78 81000580160000B14000001E00040800000D2CE1980732CE83100600880224D258008208002522 002888010E6CC81E7632C4F59BB77928E7C619DCE987FED8F38EC0000142000A00008000028400 140000000000000000'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 "dimethyl (8R,9R,10S,12S)-6-benzyloxy-8-(hydroxymethyl)-9-(methoxymethoxy)-14-oxa-1,11- diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate" }, { 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 "(8R,9R,10S,12S)-8-(hydroxymethyl)-9-(methoxymethoxy)-6-phe nylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-tr iene-4,11-dicarboxylic acid dimethyl 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 "dimethyl (8R,9R,10S,12S)-8-(hydroxymethyl)-9-(methoxymetho xy)-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010 ,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate" }, { 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 "dimethyl (8R,9R,10S,12S)-8-(hydroxymethyl)-9-(methoxymethoxy)-6-phenylmethoxy-14-oxa-1 ,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxy late" }, { 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 "dimethyl (8R,9R,10S,12S)-8-(hydroxymethyl)-9-(methoxymethoxy)-6-phenylmethoxy-14-oxa-1 ,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxy late" }, { 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 "(8R,9R,10S,12S)-6-benzoxy-9-(methoxymethoxy)-8-methylol-14 -oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dic arboxylic acid dimethyl 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/C25H28N2O9/c1-31-14-35-25-17(12-28)21-18(26(36-25 )11-19-22(25)27(19)24(30)33-3)9-16(23(29)32-2)10-20(21)34-13-15-7-5-4-6-8-15/h 4-10,17,19,22,28H,11-14H2,1-3H3/t17-,19-,22-,25+,27?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KREIRZFNFHICRK-ZERYUAOZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 19, 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 "500.17948047" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28N2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCOC12C(C3=C(C=C(C=C3OCC4=CC=CC=C4)C(=O)OC)N(O1)CC5C2N5C( =O)OC)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCO[C@]12[C@H](C3=C(C=C(C=C3OCC4=CC=CC=C4)C(=O)OC)N(O1)C[ C@H]5[C@@H]2N5C(=O)OC)CO" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.17948047" } }, count { heavy-atom 36, 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 } } }