PC-Compounds ::= { { id { id cid 3080846 }, 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 }, element { 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 17, 11, 4, 9, 27, 5, 6, 19, 7, 20, 21, 10, 11, 22, 8, 23, 24, 9, 25, 26, 28, 29, 12, 13, 14, 30, 15, 31, 16, 32, 16, 33, 34, 18, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 11, below 22, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 5135, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 63301, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 } }, y { { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 131, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 19, 10, -2 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -12, 10, -2 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -12, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 231, 10, -2 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 10, 10, 12, 13, 14, 15 }, aid2 { 5, 11, 12, 13, 14, 15, 16, 16 } } } } } }, 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 { 261, 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 3 }, { 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 5 }, { 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 00000000000000010000001E00100000000D28E19806320882C00400880220D208000200002000 0008888108008808203A80951186200026D00188880798C8E08E80000000000000000000000000 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 2-phenyl-2-(2-piperidyl)acetate" }, { 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 "2-phenyl-2-(2-piperidinyl)acetic 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 2-phenyl-2-piperidin-2-ylacetate" }, { 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 2-phenyl-2-piperidin-2-ylacetate" }, { 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 2-phenyl-2-piperidin-2-yl-ethanoate" }, { 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 "2-phenyl-2-(2-piperidyl)acetic 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/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10- 6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIVSIRYZIBXTMM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 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 "247.157228913" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H21NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "247.33" }, { 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)C(C1CCCCN1)C2=CC=CC=C2" }, { 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)C(C1CCCCN1)C2=CC=CC=C2" }, { 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 { 383, 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 "247.157228913" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }