PC-Compounds ::= { { id { id cid 9883933 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 18, 18, 19, 19, 19, 20, 20, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 16, 39, 16, 17, 18, 17, 18, 21, 21, 14, 17, 38, 9, 10, 14, 15, 11, 24, 25, 12, 26, 27, 13, 28, 29, 13, 30, 31, 32, 33, 34, 35, 16, 36, 37, 19, 40, 41, 42, 43, 21, 22, 23, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 5, bottom 19, below 40, 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 }, conformers { { x { { 262, 10, -2 }, { 262, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 912, 10, -2 }, { 912, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 3754, 10, -3 }, { 5486, 10, -3 }, { 3754, 10, -3 }, { 5486, 10, -3 }, { 462, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 312, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 762, 10, -2 }, { 1062, 10, -2 }, { 962, 10, -2 }, { 1112, 10, -2 }, { 1112, 10, -2 }, { 35419, 10, -4 }, { 31434, 10, -4 }, { 60966, 10, -4 }, { 56981, 10, -4 }, { 31434, 10, -4 }, { 35419, 10, -4 }, { 56981, 10, -4 }, { 60966, 10, -4 }, { 42215, 10, -4 }, { 50185, 10, -4 }, { 52277, 10, -4 }, { 45374, 10, -4 }, { 47026, 10, -4 }, { 40123, 10, -4 }, { 643, 10, -2 }, { 2, 10, 0 }, { 75, 10, -1 }, { 81569, 10, -4 }, { 731, 10, -2 }, { 70831, 10, -4 }, { 1124, 10, -2 }, { 116569, 10, -4 }, { 1143, 10, -2 }, { 105831, 10, -4 }, { 105831, 10, -4 }, { 1143, 10, -2 }, { 116569, 10, -4 } }, y { { 567, 10, -3 }, { -11651, 10, -4 }, { 567, 10, -3 }, { 1433, 10, -3 }, { 1433, 10, -3 }, { 31651, 10, -4 }, { -299, 10, -3 }, { -11651, 10, -4 }, { -16651, 10, -4 }, { -16651, 10, -4 }, { -26651, 10, -4 }, { -26651, 10, -4 }, { -31651, 10, -4 }, { -299, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 567, 10, -3 }, { 1433, 10, -3 }, { 2299, 10, -3 }, { 2299, 10, -3 }, { 2299, 10, -3 }, { 31651, 10, -4 }, { 1433, 10, -3 }, { -10824, 10, -4 }, { -17727, 10, -4 }, { -17727, 10, -4 }, { -10824, 10, -4 }, { -25574, 10, -4 }, { -32477, 10, -4 }, { -32477, 10, -4 }, { -25574, 10, -4 }, { -364, 10, -2 }, { -364, 10, -2 }, { 3115, 10, -4 }, { -87, 10, -3 }, { -87, 10, -3 }, { 3115, 10, -4 }, { -836, 10, -3 }, { 567, 10, -3 }, { 1433, 10, -3 }, { 2609, 10, -3 }, { 2836, 10, -3 }, { 1989, 10, -3 }, { 2299, 10, -3 }, { 28551, 10, -4 }, { 3702, 10, -3 }, { 34751, 10, -4 }, { 1123, 10, -3 }, { 8961, 10, -4 }, { 1743, 10, -3 } }, style { annotation { wavy }, aid1 { 18 }, aid2 { 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 428, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000000000000003000 00000000000000000000001E00100800000F00F18007020802C006000800009018000000000000 000000810800011000120080002E4000040600040001BCC8E08F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl] cyclohexyl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[1-[[[1-(2-methyl-1-oxopropoxy)ethoxy-oxomethyl]amino]me thyl]cyclohexyl]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl] cyclohexyl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl] cyclohexyl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl] cyclohexyl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[1-[(1-isobutyryloxyethoxycarbonylamino)methyl]cyclohexy l]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16 (9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TZDUHAJSIBHXDL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.18383758" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H27NO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.18383758" } }, count { heavy-atom 23, 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 } } }