PC-Compounds ::= { { id { id cid 61120 }, 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 }, element { o, o, o, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 11, 18, 11, 15, 40, 8, 9, 12, 6, 7, 10, 11, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 13, 14, 28, 29, 30, 15, 31, 16, 32, 17, 17, 33, 34, 19, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 35, 10, -1 }, { 46736, 10, -4 }, { 84115, 10, -4 }, { 5, 10, 0 }, { 5, 10, 0 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 5766, 10, -3 }, { 45, 10, -1 }, { 5, 10, 0 }, { 67057, 10, -4 }, { 55924, 10, -4 }, { 74718, 10, -4 }, { 63584, 10, -4 }, { 72981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 64766, 10, -4 }, { 60781, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 60781, 10, -4 }, { 64766, 10, -4 }, { 35234, 10, -4 }, { 39219, 10, -4 }, { 438, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 68134, 10, -4 }, { 50098, 10, -4 }, { 62508, 10, -4 }, { 77731, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 88864, 10, -4 } }, y { { 12308, 10, -4 }, { 22156, 10, -4 }, { 9663, 10, -4 }, { -16352, 10, -4 }, { 3648, 10, -4 }, { -1352, 10, -4 }, { -1352, 10, -4 }, { -11352, 10, -4 }, { -11352, 10, -4 }, { 10076, 10, -4 }, { 12308, 10, -4 }, { -26352, 10, -4 }, { 6656, 10, -4 }, { 19924, 10, -4 }, { 13084, 10, -4 }, { 26352, 10, -4 }, { 22932, 10, -4 }, { 20969, 10, -4 }, { 20969, 10, -4 }, { -2429, 10, -4 }, { 4474, 10, -4 }, { 4474, 10, -4 }, { -2429, 10, -4 }, { -17178, 10, -4 }, { -10275, 10, -4 }, { -10275, 10, -4 }, { -17178, 10, -4 }, { -26352, 10, -4 }, { -32552, 10, -4 }, { -26352, 10, -4 }, { 55, 10, -3 }, { 22045, 10, -4 }, { 32458, 10, -4 }, { 26917, 10, -4 }, { 23089, 10, -4 }, { 27074, 10, -4 }, { 27169, 10, -4 }, { 20969, 10, -4 }, { 14769, 10, -4 }, { 13649, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 13, 14, 15, 16 }, aid2 { 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 311, 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371E07230000000000000000000000000000000000000003C40 00000000000000010000001E00000800000E04E19806320E83000600880220D208000200002020 000888010E088808263282951286700024C011889807BCECFCCF80000100000000000000020000 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 "ethyl 4-(3-hydroxyphenyl)-1-methyl-piperidine-4-carboxylate" }, { 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 "4-(3-hydroxyphenyl)-1-methyl-4-piperidinecarboxylic acid ethyl 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 "ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate" }, { 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 "ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate" }, { 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 "ethyl 4-(3-hydroxyphenyl)-1-methyl-piperidine-4-carboxylate" }, { 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 "4-(3-hydroxyphenyl)-1-methyl-isonipecotic acid ethyl 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/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5- 4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WTJBNMUWRKPFRS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 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 "263.15214353" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H21NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "263.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)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 { 498, 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 "263.15214353" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }