PC-Compounds ::= { { id { id cid 23723368 }, 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, 60, 61, 62, 63, 64 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 17, 15, 20, 13, 18, 27, 21, 31, 10, 11, 14, 8, 9, 12, 13, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 15, 40, 41, 16, 42, 43, 44, 45, 18, 19, 23, 46, 47, 22, 21, 48, 25, 26, 24, 24, 49, 50, 51, 52, 53, 28, 54, 29, 55, 56, 57, 58, 30, 59, 30, 60, 61, 62, 63, 64 }, 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 85, 10, -1 }, { 5, 10, 0 }, { 7, 10, 0 }, { 5268, 10, -3 }, { 5268, 10, -3 }, { 7, 10, 0 }, { 7, 10, 0 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 65, 10, -1 }, { 75, 10, -1 }, { 7, 10, 0 }, { 55, 10, -1 }, { 6134, 10, -3 }, { 9, 10, 0 }, { 5268, 10, -3 }, { 6134, 10, -3 }, { 4, 10, 0 }, { 5268, 10, -3 }, { 44019, 10, -4 }, { 1, 10, 1 }, { 44019, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 44019, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 44019, 10, -4 }, { 84766, 10, -4 }, { 80781, 10, -4 }, { 59219, 10, -4 }, { 55234, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 55234, 10, -4 }, { 59219, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 7212, 10, -3 }, { 76106, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 91077, 10, -4 }, { 84174, 10, -4 }, { 66709, 10, -4 }, { 3865, 10, -3 }, { 1, 10, 1 }, { 1062, 10, -2 }, { 1, 10, 1 }, { 3865, 10, -3 }, { 381, 10, -2 }, { 381, 10, -2 }, { 47119, 10, -4 }, { 3865, 10, -3 }, { 40919, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 40919, 10, -4 }, { 3865, 10, -3 }, { 47119, 10, -4 } }, y { { 2817, 10, -3 }, { 3683, 10, -3 }, { 3683, 10, -3 }, { -49, 10, -3 }, { -4049, 10, -3 }, { -49, 10, -3 }, { 1951, 10, -3 }, { 1451, 10, -3 }, { 1451, 10, -3 }, { 451, 10, -3 }, { 451, 10, -3 }, { 2817, 10, -3 }, { 2817, 10, -3 }, { -1049, 10, -3 }, { 2817, 10, -3 }, { -1549, 10, -3 }, { 3683, 10, -3 }, { -1049, 10, -3 }, { -2549, 10, -3 }, { 3683, 10, -3 }, { -3049, 10, -3 }, { -1549, 10, -3 }, { 3683, 10, -3 }, { -2549, 10, -3 }, { 4549, 10, -3 }, { 2817, 10, -3 }, { 451, 10, -3 }, { 4549, 10, -3 }, { 2817, 10, -3 }, { 3683, 10, -3 }, { -4549, 10, -3 }, { 13433, 10, -4 }, { 20336, 10, -4 }, { 20336, 10, -4 }, { 13433, 10, -4 }, { -1316, 10, -4 }, { 5586, 10, -4 }, { 5586, 10, -4 }, { -1316, 10, -4 }, { 3029, 10, -3 }, { 34276, 10, -4 }, { -16316, 10, -4 }, { -9414, 10, -4 }, { 26049, 10, -4 }, { 22064, 10, -4 }, { 42936, 10, -4 }, { 38951, 10, -4 }, { -2859, 10, -3 }, { -1239, 10, -3 }, { 3063, 10, -3 }, { 3683, 10, -3 }, { 4303, 10, -3 }, { -2859, 10, -3 }, { 5086, 10, -3 }, { 228, 10, -2 }, { 9879, 10, -4 }, { 761, 10, -3 }, { -86, 10, -3 }, { 5086, 10, -3 }, { 228, 10, -2 }, { 3683, 10, -3 }, { -40121, 10, -4 }, { -4859, 10, -3 }, { -5086, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 18, 19, 20, 20, 21, 22, 25, 26, 28, 29 }, aid2 { 18, 19, 22, 21, 25, 26, 24, 24, 28, 29, 30, 30 } } } } } }, 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 { 528, 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 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 11 }, { 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 '00000371F07A38000000000000000000000000000000000000003C60 80000000000000014000001E00000000000E04E19806320E83000400880220D208008208002020 000888010E0C880C263284B11B863828E6C01188A807F6D0320F01000100000800000200020000 100000000000000000'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-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)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-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)-4-piper idinecarboxylic 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-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-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-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-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-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)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-(2,5-dimethoxybenzyl)-4-(2-phenoxyethyl)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/C25H33NO5/c1-4-30-24(27)25(14-17-31-21-8-6-5-7-9- 21)12-15-26(16-13-25)19-20-18-22(28-2)10-11-23(20)29-3/h5-11,18H,4,12-17,19H2, 1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MLUXVLCNFWSIJG-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 { 43, 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 "427.23587315" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H33NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.5" }, { 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)CC2=C(C=CC(=C2)OC)OC)CCOC3=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)CC2=C(C=CC(=C2)OC)OC)CCOC3=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 { 572, 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 "427.23587315" } }, count { heavy-atom 31, 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 } } }