PC-Compounds ::= { { id { id cid 70490895 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, o, o, o, o, o, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35 }, aid2 { 22, 23, 29, 32, 30, 33, 31, 34, 35, 68, 36, 69, 35, 36, 13, 14, 22, 17, 18, 19, 20, 21, 23, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 22, 49, 50, 51, 52, 53, 54, 24, 25, 55, 26, 56, 27, 28, 30, 57, 29, 58, 31, 31, 59, 60, 61, 62, 63, 64, 65, 66, 67, 36 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 23, lbottom 55, right 25, rtop 26, rbottom 56, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 94883, 10, -4 }, { 129524, 10, -4 }, { 112203, 10, -4 }, { 146844, 10, -4 }, { 129524, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 77562, 10, -4 }, { 94883, 10, -4 }, { 112203, 10, -4 }, { 68427, 10, -4 }, { 76517, 10, -4 }, { 61735, 10, -4 }, { 66735, 10, -4 }, { 94883, 10, -4 }, { 103543, 10, -4 }, { 86222, 10, -4 }, { 103543, 10, -4 }, { 112203, 10, -4 }, { 86222, 10, -4 }, { 120863, 10, -4 }, { 120863, 10, -4 }, { 129524, 10, -4 }, { 129524, 10, -4 }, { 138184, 10, -4 }, { 120863, 10, -4 }, { 120863, 10, -4 }, { 138184, 10, -4 }, { 129524, 10, -4 }, { 103543, 10, -4 }, { 155504, 10, -4 }, { 138184, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 71527, 10, -4 }, { 63411, 10, -4 }, { 77165, 10, -4 }, { 82717, 10, -4 }, { 57587, 10, -4 }, { 5672, 10, -3 }, { 61071, 10, -4 }, { 68651, 10, -4 }, { 92762, 10, -4 }, { 88777, 10, -4 }, { 99558, 10, -4 }, { 107528, 10, -4 }, { 84102, 10, -4 }, { 80117, 10, -4 }, { 107528, 10, -4 }, { 99558, 10, -4 }, { 114324, 10, -4 }, { 118309, 10, -4 }, { 115494, 10, -4 }, { 134893, 10, -4 }, { 143553, 10, -4 }, { 115494, 10, -4 }, { 100443, 10, -4 }, { 98174, 10, -4 }, { 106643, 10, -4 }, { 152404, 10, -4 }, { 160874, 10, -4 }, { 158604, 10, -4 }, { 141284, 10, -4 }, { 143553, 10, -4 }, { 135084, 10, -4 }, { 0, 10, 0 }, { 3672, 10, -3 } }, y { { 17921, 10, -4 }, { 47921, 10, -4 }, { 97921, 10, -4 }, { 97921, 10, -4 }, { 107921, 10, -4 }, { 61645, 10, -4 }, { 56645, 10, -4 }, { 46645, 10, -4 }, { 71645, 10, -4 }, { 17921, 10, -4 }, { 37921, 10, -4 }, { 47921, 10, -4 }, { 21988, 10, -4 }, { 7976, 10, -4 }, { 14557, 10, -4 }, { 5897, 10, -4 }, { 47921, 10, -4 }, { 32921, 10, -4 }, { 32921, 10, -4 }, { 52921, 10, -4 }, { 37921, 10, -4 }, { 22921, 10, -4 }, { 52921, 10, -4 }, { 62921, 10, -4 }, { 67921, 10, -4 }, { 77921, 10, -4 }, { 82921, 10, -4 }, { 82921, 10, -4 }, { 92921, 10, -4 }, { 92921, 10, -4 }, { 97921, 10, -4 }, { 92921, 10, -4 }, { 92921, 10, -4 }, { 112921, 10, -4 }, { 56645, 10, -4 }, { 61645, 10, -4 }, { 27358, 10, -4 }, { 25632, 10, -4 }, { 181, 10, -3 }, { 7976, 10, -4 }, { 19164, 10, -4 }, { 10912, 10, -4 }, { 3375, 10, -4 }, { 0, 10, 0 }, { 53747, 10, -4 }, { 46844, 10, -4 }, { 28171, 10, -4 }, { 28171, 10, -4 }, { 38747, 10, -4 }, { 31844, 10, -4 }, { 5767, 10, -3 }, { 5767, 10, -3 }, { 32095, 10, -4 }, { 38998, 10, -4 }, { 66021, 10, -4 }, { 64821, 10, -4 }, { 79821, 10, -4 }, { 79821, 10, -4 }, { 9829, 10, -3 }, { 89821, 10, -4 }, { 87552, 10, -4 }, { 87552, 10, -4 }, { 89821, 10, -4 }, { 9829, 10, -3 }, { 107552, 10, -4 }, { 116021, 10, -4 }, { 11829, 10, -3 }, { 58545, 10, -4 }, { 59745, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 26, 26, 27, 28, 29, 30 }, aid2 { 25, 27, 28, 30, 29, 31, 31 } } } } } }, 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 { 657, 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 10 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371F07B3C000000000000000000000000000001600000003C40 00000000000000010000001E00000800000C04C19806320E83000600880221D218028208002020 00088800CE88C80D672284B13A94302225C6158BA98780E01C0E20000108000040004000021000 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 "oxalic acid;1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyp henyl)prop-2-en-1-one" }, { 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 "oxalic acid;1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyp henyl)-2-propen-1-one" }, { 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 "oxalic acid;1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyph enyl)prop-2-en-1-one" }, { 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 "oxalic acid;1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyph enyl)prop-2-en-1-one" }, { 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 "ethanedioic acid;1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-t rimethoxyphenyl)prop-2-en-1-one" }, { 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-[4-(2-keto-2-pyrrolidino-ethyl)piperazino]-3-(3,4,5-trim ethoxyphenyl)prop-2-en-1-one;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H31N3O5.C2H2O4/c1-28-18-14-17(15-19(29-2)22(18 )30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;3-1(4)2(5)6/h6-7,1 4-15H,4-5,8-13,16H2,1-3H3;(H,3,4)(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BXJRJPZNZGTOFK-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 "507.22167964" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H33N3O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=O) (C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=O) (C(=O)O)O" }, { 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 { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.22167964" } }, count { heavy-atom 36, 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 } } }