PC-Compounds ::= { { id { id cid 16191973 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 16, 11, 27, 56, 9, 10, 13, 6, 7, 8, 11, 9, 28, 29, 10, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 17, 18, 19, 20, 23, 42, 43, 21, 44, 22, 45, 24, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 27, 53, 27, 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, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 7, 10, 0 }, { 55, 10, -1 }, { 20359, 10, -4 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 5, 10, 0 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 6, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 4634, 10, -3 }, { 75, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 3768, 10, -3 }, { 4634, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 29019, 10, -4 }, { 3768, 10, -3 }, { 25, 10, -1 }, { 29019, 10, -4 }, { 69766, 10, -4 }, { 65781, 10, -4 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 5712, 10, -3 }, { 61106, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 3768, 10, -3 }, { 51709, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 85, 10, -1 }, { 912, 10, -2 }, { 85, 10, -1 }, { 2365, 10, -3 }, { 3768, 10, -3 }, { 219, 10, -2 }, { 20359, 10, -4 } }, y { { 1944, 10, -3 }, { 281, 10, -2 }, { -3922, 10, -3 }, { -9221, 10, -4 }, { 1078, 10, -3 }, { 5779, 10, -4 }, { 5779, 10, -4 }, { 1944, 10, -3 }, { -4221, 10, -4 }, { -4221, 10, -4 }, { 1944, 10, -3 }, { 1944, 10, -3 }, { -1922, 10, -3 }, { 281, 10, -2 }, { -2422, 10, -3 }, { 281, 10, -2 }, { 281, 10, -2 }, { 3676, 10, -3 }, { -1922, 10, -3 }, { -3422, 10, -3 }, { 3676, 10, -3 }, { 4542, 10, -3 }, { 281, 10, -2 }, { -2422, 10, -3 }, { -3922, 10, -3 }, { 4542, 10, -3 }, { -3422, 10, -3 }, { 4703, 10, -4 }, { 11606, 10, -4 }, { 11606, 10, -4 }, { 4703, 10, -4 }, { 2156, 10, -3 }, { 25546, 10, -4 }, { -10047, 10, -4 }, { -3144, 10, -4 }, { -3144, 10, -4 }, { -10047, 10, -4 }, { 17319, 10, -4 }, { 13334, 10, -4 }, { -25047, 10, -4 }, { -18144, 10, -4 }, { 34206, 10, -4 }, { 3022, 10, -3 }, { 22731, 10, -4 }, { 3676, 10, -3 }, { -1302, 10, -3 }, { -3732, 10, -3 }, { 3676, 10, -3 }, { 5079, 10, -3 }, { 219, 10, -2 }, { 281, 10, -2 }, { 343, 10, -2 }, { -2112, 10, -3 }, { -4542, 10, -3 }, { 5079, 10, -3 }, { -4542, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 17, 18, 19, 20, 21, 22, 24, 25, 26, 26, 27, 27 } } } } } }, 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 { 445, 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 8 }, { 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 '00000371E07A30000000000000000000000000000000000000003C60 80000000000000014000001E00000800000E04E19806320E83000600880220D208008200002020 000888010E0C8808263282911386700864C011889807BCD8F28F20000000000000004000000000 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-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)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-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)-4-piperidine carboxylic 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-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)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-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)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-[(4-hydroxyphenyl)methyl]-4-(2-phenylethyl)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-(4-hydroxybenzyl)-4-phenethyl-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/C23H29NO3/c1-2-27-22(26)23(13-12-19-6-4-3-5-7-19) 14-16-24(17-15-23)18-20-8-10-21(25)11-9-20/h3-11,25H,2,12-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QMPYROSAVMWCBZ-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 "367.21474379" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H29NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.5" }, { 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=CC=C(C=C2)O)CCC3=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=CC=C(C=C2)O)CCC3=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 { 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 "367.21474379" } }, count { heavy-atom 27, 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 } } }