PC-Compounds ::= { { id { id cid 5184 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 6, 7, 12, 14, 14, 16, 40, 8, 9, 13, 7, 8, 23, 9, 24, 10, 25, 11, 26, 12, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 16, 17, 35, 36, 37, 18, 19, 20, 38, 21, 39, 22, 41, 22, 42, 43 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 6, bottom 10, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 16, bottom 17, below 35, 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 }, conformers { { x { { 2, 10, 0 }, { 73728, 10, -4 }, { 7821, 10, -3 }, { 102705, 10, -4 }, { 38802, 10, -4 }, { 26433, 10, -4 }, { 29853, 10, -4 }, { 46168, 10, -4 }, { 4358, 10, -3 }, { 60485, 10, -4 }, { 56297, 10, -4 }, { 64068, 10, -4 }, { 33802, 10, -4 }, { 80799, 10, -4 }, { 90458, 10, -4 }, { 93046, 10, -4 }, { 97529, 10, -4 }, { 94941, 10, -4 }, { 107188, 10, -4 }, { 102012, 10, -4 }, { 114259, 10, -4 }, { 111671, 10, -4 }, { 22994, 10, -4 }, { 30573, 10, -4 }, { 49315, 10, -4 }, { 48603, 10, -4 }, { 66563, 10, -4 }, { 60294, 10, -4 }, { 52451, 10, -4 }, { 60706, 10, -4 }, { 68217, 10, -4 }, { 39171, 10, -4 }, { 30702, 10, -4 }, { 28433, 10, -4 }, { 86074, 10, -4 }, { 8687, 10, -3 }, { 92506, 10, -4 }, { 88952, 10, -4 }, { 108793, 10, -4 }, { 10431, 10, -3 }, { 100407, 10, -4 }, { 120248, 10, -4 }, { 116055, 10, -4 } }, y { { -9261, 10, -4 }, { -9317, 10, -4 }, { 7413, 10, -4 }, { -17081, 10, -4 }, { 1441, 10, -3 }, { -1599, 10, -4 }, { -10996, 10, -4 }, { 4584, 10, -4 }, { -5075, 10, -4 }, { 2607, 10, -4 }, { -13022, 10, -4 }, { -6729, 10, -4 }, { 2307, 10, -3 }, { -2246, 10, -4 }, { -4834, 10, -4 }, { -14493, 10, -4 }, { 2237, 10, -4 }, { 11896, 10, -4 }, { -351, 10, -4 }, { 18967, 10, -4 }, { 672, 10, -3 }, { 16379, 10, -4 }, { 356, 10, -3 }, { -17154, 10, -4 }, { 9926, 10, -4 }, { -1441, 10, -4 }, { 383, 10, -3 }, { 8804, 10, -4 }, { -17885, 10, -4 }, { -1738, 10, -3 }, { -2121, 10, -4 }, { 2617, 10, -3 }, { 2844, 10, -3 }, { 1997, 10, -3 }, { -9218, 10, -4 }, { -15034, 10, -4 }, { -2067, 10, -3 }, { 13501, 10, -4 }, { -634, 10, -3 }, { -2307, 10, -3 }, { 24956, 10, -4 }, { 5115, 10, -4 }, { 20763, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 15, 17, 17, 18, 19, 20, 21 }, aid2 { 1, 1, 10, 11, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 418, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 '00000371E07A38000000000000000000000012000001600000003C58 80000600000000010000001E00000800000D3CE19806320883000600880220D208000200002000 000888010800880A303680951087600027E001988807D8E8EC8E80000000000000000000000000 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 "(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenyl-propanoate" }, { 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 "3-hydroxy-2-phenylpropanoic acid (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) ester" }, { 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 "(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan- 7-yl) 3-hydroxy-2-phenylpropanoate" }, { 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 "(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate" }, { 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 "(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-oxidanyl-2-phenyl-propanoate" }, { 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 "3-hydroxy-2-phenyl-propionic acid (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21 -17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "STECJAGHUSJQJN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 9, 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 "303.14705815" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H21NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "303.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4" }, { 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 { 623, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "303.14705815" } }, count { heavy-atom 22, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }