PC-Compounds ::= { { id { id cid 2998485 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 8, 43, 17, 18, 17, 19, 27, 28, 21, 23, 25, 11, 12, 13, 17, 11, 14, 15, 12, 14, 16, 29, 13, 15, 16, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 44, 45, 20, 21, 22, 24, 23, 46, 26, 49, 50, 51, 27, 47, 48, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 12, top 14, bottom 16, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 13, top 15, bottom 16, below 30, 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 }, conformers { { x { { 3673, 10, -3 }, { 61822, 10, -4 }, { 49575, 10, -4 }, { 81141, 10, -4 }, { 123378, 10, -4 }, { 100041, 10, -4 }, { 45092, 10, -4 }, { 3673, 10, -3 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 45092, 10, -4 }, { 3673, 10, -3 }, { 38876, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 2, 10, 0 }, { 52163, 10, -4 }, { 68893, 10, -4 }, { 78553, 10, -4 }, { 85624, 10, -4 }, { 95501, 10, -4 }, { 8406, 10, -3 }, { 9297, 10, -3 }, { 10004, 10, -3 }, { 109918, 10, -4 }, { 94534, 10, -4 }, { 113501, 10, -4 }, { 126962, 10, -4 }, { 33444, 10, -4 }, { 28478, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 31361, 10, -4 }, { 63815, 10, -4 }, { 71514, 10, -4 }, { 78535, 10, -4 }, { 116004, 10, -4 }, { 109809, 10, -4 }, { 105565, 10, -4 }, { 102855, 10, -4 }, { 94516, 10, -4 }, { 8841, 10, -3 }, { 95504, 10, -4 }, { 100658, 10, -4 }, { 107415, 10, -4 }, { 11361, 10, -3 }, { 121174, 10, -4 }, { 129184, 10, -4 }, { 13275, 10, -3 } }, y { { 33282, 10, -4 }, { 4317, 10, -4 }, { -7931, 10, -4 }, { 9493, 10, -4 }, { -27047, 10, -4 }, { -14582, 10, -4 }, { 8799, 10, -4 }, { 23282, 10, -4 }, { 8799, 10, -4 }, { 4448, 10, -4 }, { 18455, 10, -4 }, { 5772, 10, -4 }, { -32, 10, -3 }, { 18455, 10, -4 }, { 14901, 10, -4 }, { 3972, 10, -4 }, { 1728, 10, -4 }, { -2754, 10, -4 }, { -166, 10, -4 }, { -7237, 10, -4 }, { -5673, 10, -4 }, { -17114, 10, -4 }, { -21654, 10, -4 }, { 3238, 10, -4 }, { -16147, 10, -4 }, { -31531, 10, -4 }, { -25482, 10, -4 }, { -36382, 10, -4 }, { 1236, 10, -3 }, { -1605, 10, -4 }, { 17378, 10, -4 }, { 24281, 10, -4 }, { 796, 10, -4 }, { 796, 10, -4 }, { -5692, 10, -4 }, { -3615, 10, -4 }, { 24281, 10, -4 }, { 17378, 10, -4 }, { 20062, 10, -4 }, { 13106, 10, -4 }, { 7881, 10, -4 }, { -192, 10, -3 }, { 36382, 10, -4 }, { -6311, 10, -4 }, { -8373, 10, -4 }, { -19929, 10, -4 }, { -14964, 10, -4 }, { -9948, 10, -4 }, { 423, 10, -4 }, { 8762, 10, -4 }, { 6052, 10, -4 }, { -325, 10, -2 }, { -37654, 10, -4 }, { -30561, 10, -4 }, { -26666, 10, -4 }, { -31682, 10, -4 }, { -38604, 10, -4 }, { -42171, 10, -4 }, { -3416, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 10, 20, 20, 22 }, aid2 { 21, 23, 16, 16, 21, 22, 23 } } } } } }, 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 { 62, 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 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 8 }, { 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 '00000371E07A38000000000000000000000000000001600000003060 C1800000000000018000001E00000800000F4CE19E063288930C1600A803A4F24C028280202502 2000D8217864D80A20FAC0959587418864C001D8C9C7FED8F38F00000000000000000000060000 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 "[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-eth yl] 3-hydroxyadamantane-1-carboxylate" }, { 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 "3-hydroxy-1-adamantanecarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] 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 "[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl ] 3-hydroxyadamantane-1-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 "[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl ] 3-hydroxyadamantane-1-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 "[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidany lidene-ethyl] 3-oxidanyladamantane-1-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 "3-hydroxyadamantane-1-carboxylic acid [2-keto-2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]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/C22H31NO5/c1-14-6-18(15(2)23(14)4-5-27-3)19(24)12 -28-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h6,16-17,26H,4-5,7-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DZJVYXDAMKUXEQ-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 { 2, 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 "389.22022309" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O" }, { 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 { 778, 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 "389.22022309" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }