PC-Compounds ::= { { id { id cid 69246682 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23 }, aid2 { 47, 14, 19, 23, 20, 23, 9, 10, 11, 7, 8, 12, 24, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 13, 33, 34, 35, 36, 37, 14, 38, 39, 15, 16, 40, 17, 41, 18, 21, 19, 42, 20, 22, 22, 43, 44, 45, 46 }, order { 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, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 40, right 16, rtop 17, rbottom 41, parity any, type planar } }, 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 }, conformers { { x { { 5527, 10, -3 }, { 57331, 10, -4 }, { 110094, 10, -4 }, { 110094, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 100632, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 11593, 10, -3 }, { 1403, 10, -3 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 91972, 10, -4 }, { 77942, 10, -4 }, { 91972, 10, -4 }, { 120539, 10, -4 }, { 120539, 10, -4 }, { 6527, 10, -3 } }, y { { 0, 10, 0 }, { 61175, 10, -4 }, { 49223, 10, -4 }, { 33128, 10, -4 }, { 46175, 10, -4 }, { 36175, 10, -4 }, { 31175, 10, -4 }, { 46175, 10, -4 }, { 36175, 10, -4 }, { 51175, 10, -4 }, { 51175, 10, -4 }, { 31175, 10, -4 }, { 46175, 10, -4 }, { 51175, 10, -4 }, { 46175, 10, -4 }, { 51175, 10, -4 }, { 46175, 10, -4 }, { 51175, 10, -4 }, { 46175, 10, -4 }, { 36175, 10, -4 }, { 36175, 10, -4 }, { 31175, 10, -4 }, { 41175, 10, -4 }, { 29975, 10, -4 }, { 26426, 10, -4 }, { 26426, 10, -4 }, { 52001, 10, -4 }, { 45099, 10, -4 }, { 30349, 10, -4 }, { 37252, 10, -4 }, { 55925, 10, -4 }, { 55925, 10, -4 }, { 55925, 10, -4 }, { 55925, 10, -4 }, { 36545, 10, -4 }, { 28075, 10, -4 }, { 25806, 10, -4 }, { 41426, 10, -4 }, { 41426, 10, -4 }, { 39975, 10, -4 }, { 57375, 10, -4 }, { 57375, 10, -4 }, { 33075, 10, -4 }, { 24975, 10, -4 }, { 37028, 10, -4 }, { 45323, 10, -4 }, { 0, 10, 0 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 17, 17, 18, 19, 20, 21 }, aid2 { 16, 18, 21, 19, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 401, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07A30000400000000000000000000000001200000003C40 00000000000048010000001E00000000000D04C19807320E830004008802A05200000208002020 000888010E88C81D262A84B11AA4302224C0118EA98790C0100E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzodioxol-5-yl)-5-(4-methyl-1-piperidyl)pent-1-en -3-one;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzodioxol-5-yl)-5-(4-methyl-1-piperidinyl)-1-pent en-3-one;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperidin-1-yl)pent-1- en-3-one;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperidin-1-yl)pent-1- en-3-one;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperidin-1-yl)pent-1- en-3-one;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperidino)pent-1-en-3 -one;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23NO3.ClH/c1-14-6-9-19(10-7-14)11-8-16(20)4-2 -15-3-5-17-18(12-15)22-13-21-17;/h2-5,12,14H,6-11,13H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBUBHKLREWUHEA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.1444713" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H24ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 388, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.1444713" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }