PC-Compounds ::= { { id { id cid 11226 }, 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, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 21, 12, 16, 48, 8, 9, 11, 6, 7, 10, 12, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 14, 15, 13, 36, 37, 16, 38, 39, 17, 40, 18, 41, 19, 42, 20, 43, 20, 44, 22, 23, 45, 24, 46, 47, 25, 49, 26, 50, 51, 52, 53, 27, 54, 27, 55, 56 }, 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, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 13, bottom 19, below 42, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 39641, 10, -4 }, { 51377, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 62302, 10, -4 }, { 54641, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 60565, 10, -4 }, { 71698, 10, -4 }, { 45981, 10, -4 }, { 68225, 10, -4 }, { 79359, 10, -4 }, { 3732, 10, -3 }, { 77622, 10, -4 }, { 34641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 24641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 54739, 10, -4 }, { 72775, 10, -4 }, { 45981, 10, -4 }, { 67149, 10, -4 }, { 85185, 10, -4 }, { 82372, 10, -4 }, { 40467, 10, -4 }, { 33564, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 24641, 10, -4 }, { 18441, 10, -4 }, { 24641, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 29808, 10, -4 }, { 39656, 10, -4 }, { -28852, 10, -4 }, { 1148, 10, -4 }, { 21148, 10, -4 }, { 16148, 10, -4 }, { 16148, 10, -4 }, { 6148, 10, -4 }, { 6148, 10, -4 }, { 27576, 10, -4 }, { -8852, 10, -4 }, { 29808, 10, -4 }, { -13852, 10, -4 }, { 37424, 10, -4 }, { 24156, 10, -4 }, { -23852, 10, -4 }, { 43852, 10, -4 }, { 30584, 10, -4 }, { -28852, 10, -4 }, { 40432, 10, -4 }, { 38469, 10, -4 }, { -38852, 10, -4 }, { -23852, 10, -4 }, { 38469, 10, -4 }, { -43852, 10, -4 }, { -28852, 10, -4 }, { -38852, 10, -4 }, { 15072, 10, -4 }, { 21974, 10, -4 }, { 21974, 10, -4 }, { 15072, 10, -4 }, { 322, 10, -4 }, { 7225, 10, -4 }, { 7225, 10, -4 }, { 322, 10, -4 }, { -14678, 10, -4 }, { -7775, 10, -4 }, { -8026, 10, -4 }, { -14928, 10, -4 }, { 39545, 10, -4 }, { 1805, 10, -3 }, { -30052, 10, -4 }, { 49958, 10, -4 }, { 28463, 10, -4 }, { 44417, 10, -4 }, { 40589, 10, -4 }, { 44574, 10, -4 }, { -35052, 10, -4 }, { -41952, 10, -4 }, { -17652, 10, -4 }, { 44669, 10, -4 }, { 38469, 10, -4 }, { 32269, 10, -4 }, { -50052, 10, -4 }, { -25752, 10, -4 }, { -41952, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 15, 16, 17, 18, 19, 19, 22, 23, 25, 26 }, aid2 { 14, 15, 17, 18, 3, 20, 20, 22, 23, 25, 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 { 447, 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 80000000000000014000001E00000800000E14E19806320883000600880220D208000200002000 0008880108088808363280951086700026C001889807BCC8E08F80000000000000000000000000 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-(3-hydroxy-3-phenyl-propyl)-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-(3-hydroxy-3-phenylpropyl)-4-phenyl-4-piperidinecarboxyl ic 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-(3-hydroxy-3-phenylpropyl)-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-(3-hydroxy-3-phenylpropyl)-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-(3-oxidanyl-3-phenyl-propyl)-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-(3-hydroxy-3-phenyl-propyl)-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/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-1 7-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IPOPQVVNCFQFRK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 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)CCC(C2=CC=CC=C2)O)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)CCC(C2=CC=CC=C2)O)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 { 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 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }