PC-Compounds ::= { { id { id cid 6603179 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 41, 7, 13, 16, 20, 17, 21, 13, 9, 11, 12, 8, 9, 22, 10, 23, 24, 25, 26, 11, 27, 28, 29, 30, 31, 32, 33, 14, 15, 18, 16, 34, 17, 19, 19, 35, 36, 21, 37, 38, 39, 40 }, order { single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, 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, 40, 41 }, conformers { { x { { 40418, 10, -4 }, { 32087, 10, -4 }, { 75667, 10, -4 }, { 75667, 10, -4 }, { 40747, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 66728, 10, -4 }, { 66728, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 84728, 10, -4 }, { 84728, 10, -4 }, { 23426, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 8566, 10, -4 }, { 14766, 10, -4 }, { 20966, 10, -4 }, { 58067, 10, -4 }, { 44038, 10, -4 }, { 58067, 10, -4 }, { 86818, 10, -4 }, { 90836, 10, -4 }, { 90836, 10, -4 }, { 86818, 10, -4 }, { 50418, 10, -4 } }, y { { 0, 10, 0 }, { 61436, 10, -4 }, { 5609, 10, -3 }, { 76783, 10, -4 }, { 46436, 10, -4 }, { 41436, 10, -4 }, { 56436, 10, -4 }, { 61436, 10, -4 }, { 46436, 10, -4 }, { 56436, 10, -4 }, { 46436, 10, -4 }, { 31436, 10, -4 }, { 56436, 10, -4 }, { 61436, 10, -4 }, { 56436, 10, -4 }, { 61436, 10, -4 }, { 71436, 10, -4 }, { 71436, 10, -4 }, { 76436, 10, -4 }, { 61228, 10, -4 }, { 71645, 10, -4 }, { 62636, 10, -4 }, { 66186, 10, -4 }, { 66186, 10, -4 }, { 4061, 10, -3 }, { 47513, 10, -4 }, { 62263, 10, -4 }, { 5536, 10, -3 }, { 47513, 10, -4 }, { 4061, 10, -3 }, { 31436, 10, -4 }, { 25236, 10, -4 }, { 31436, 10, -4 }, { 50236, 10, -4 }, { 74536, 10, -4 }, { 82636, 10, -4 }, { 55392, 10, -4 }, { 62289, 10, -4 }, { 70584, 10, -4 }, { 77482, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 14, 14, 15, 16, 17, 18 }, aid2 { 2, 15, 18, 16, 17, 19, 19 } } } } } }, 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 { 349, 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 5 }, { 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 3 }, { 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 '00000371E07238000400000000000000000000000000000000003C48 80000000000000910000001E00000000000C14E19806320E83000400880220D208000208002420 000888010E88C80F263284B51A873922A4C0119AA987FAEC3CCE20000100000040004000020000 008000000000000000'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 "(1-methyl-3-piperidyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride" }, { 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 "2,3-dihydro-1,4-benzodioxin-6-carboxylic acid (1-methyl-3-piperidinyl) ester;hydrochloride" }, { 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 "(1-methylpiperidin-3-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride" }, { 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 "(1-methylpiperidin-3-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride" }, { 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 "(1-methylpiperidin-3-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride" }, { 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 "2,3-dihydro-1,4-benzodioxin-6-carboxylic acid (1-methyl-3-piperidyl) ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H19NO4.ClH/c1-16-6-2-3-12(10-16)20-15(17)11-4- 5-13-14(9-11)19-8-7-18-13;/h4-5,9,12H,2-3,6-8,10H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HLWBIJAUZVLMGX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "313.1080858" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H20ClNO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "313.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCCC(C1)OC(=O)C2=CC3=C(C=C2)OCCO3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCCC(C1)OC(=O)C2=CC3=C(C=C2)OCCO3.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 48, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "313.1080858" } }, count { heavy-atom 21, 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 2, tautomers 1 } } }