PC-Compounds ::= { { id { id cid 61121 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 24, 13, 19, 20, 9, 10, 11, 14, 17, 18, 7, 8, 12, 13, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 34, 35, 15, 16, 36, 37, 21, 38, 22, 39, 19, 40, 41, 20, 42, 43, 44, 45, 46, 47, 23, 48, 23, 49, 50, 25, 51, 52, 53, 54, 55 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 35, 10, -1 }, { 46736, 10, -4 }, { 4134, 10, -3 }, { 5, 10, 0 }, { 4134, 10, -3 }, { 5, 10, 0 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 5, 10, 0 }, { 5766, 10, -3 }, { 45, 10, -1 }, { 4134, 10, -3 }, { 67057, 10, -4 }, { 55924, 10, -4 }, { 5, 10, 0 }, { 3268, 10, -3 }, { 5, 10, 0 }, { 3268, 10, -3 }, { 74718, 10, -4 }, { 63584, 10, -4 }, { 72981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 64766, 10, -4 }, { 60781, 10, -4 }, { 35234, 10, -4 }, { 39219, 10, -4 }, { 60781, 10, -4 }, { 64766, 10, -4 }, { 5212, 10, -3 }, { 56106, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 68134, 10, -4 }, { 50098, 10, -4 }, { 56106, 10, -4 }, { 5212, 10, -3 }, { 30559, 10, -4 }, { 26574, 10, -4 }, { 5212, 10, -3 }, { 56106, 10, -4 }, { 26574, 10, -4 }, { 30559, 10, -4 }, { 80544, 10, -4 }, { 62508, 10, -4 }, { 77731, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { 29808, 10, -4 }, { 39656, 10, -4 }, { -43852, 10, -4 }, { 1148, 10, -4 }, { -23852, 10, -4 }, { 21148, 10, -4 }, { 16148, 10, -4 }, { 16148, 10, -4 }, { 6148, 10, -4 }, { 6148, 10, -4 }, { -8852, 10, -4 }, { 27576, 10, -4 }, { 29808, 10, -4 }, { -13852, 10, -4 }, { 24156, 10, -4 }, { 37424, 10, -4 }, { -28852, 10, -4 }, { -28852, 10, -4 }, { -38852, 10, -4 }, { -38852, 10, -4 }, { 30584, 10, -4 }, { 43852, 10, -4 }, { 40432, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 21974, 10, -4 }, { 15072, 10, -4 }, { 15072, 10, -4 }, { 21974, 10, -4 }, { 7225, 10, -4 }, { 322, 10, -4 }, { 322, 10, -4 }, { 7225, 10, -4 }, { -14678, 10, -4 }, { -7775, 10, -4 }, { -8026, 10, -4 }, { -14928, 10, -4 }, { 1805, 10, -3 }, { 39545, 10, -4 }, { -29928, 10, -4 }, { -23026, 10, -4 }, { -23026, 10, -4 }, { -29928, 10, -4 }, { -44678, 10, -4 }, { -37775, 10, -4 }, { -37775, 10, -4 }, { -44678, 10, -4 }, { 28463, 10, -4 }, { 49958, 10, -4 }, { 44417, 10, -4 }, { 40589, 10, -4 }, { 44574, 10, -4 }, { 44669, 10, -4 }, { 38469, 10, -4 }, { 32269, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 15, 16, 21, 22 }, aid2 { 15, 16, 21, 22, 23, 23 } } } } } }, 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 { 409, 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 0 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003C58 80000000000000010000001E00000000000E00E19806320883000400880220D208000200002000 000888010800880A603280951097200024C001988807BCC8E08F80000000000000000000000000 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 1-(2-morpholinoethyl)-4-phenyl-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 "1-[2-(4-morpholinyl)ethyl]-4-phenyl-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 1-(2-morpholin-4-ylethyl)-4-phenylpiperidine-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 1-(2-morpholin-4-ylethyl)-4-phenylpiperidine-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 1-(2-morpholin-4-ylethyl)-4-phenyl-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 "1-(2-morpholinoethyl)-4-phenyl-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/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10- 21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JDEDMCKQPKGSAX-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 "346.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "346.5" }, { 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)CCN2CCOCC2)C3=CC=CC=C3" }, { 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)CCN2CCOCC2)C3=CC=CC=C3" }, { 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 { 42, 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 "346.22564282" } }, count { heavy-atom 25, 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 -1 } } }