PC-Compounds ::= { { id { id cid 70622379 }, 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 }, element { o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 8, 44, 18, 19, 31, 64, 32, 65, 31, 32, 15, 22, 23, 9, 10, 11, 12, 33, 34, 13, 14, 16, 17, 35, 36, 37, 20, 38, 21, 39, 19, 40, 41, 24, 42, 25, 43, 20, 21, 45, 46, 47, 48, 27, 49, 50, 28, 51, 52, 26, 53, 26, 54, 55, 56, 57, 58, 59, 60, 61, 30, 31, 62, 32, 63 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 11, parity any, type tetrahedral }, planar { left 29, ltop 31, lbottom 62, right 30, rtop 63, rbottom 32, parity opposite, 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 }, conformers { { x { { 12405, 10, -3 }, { 11405, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 10405, 10, -3 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 9905, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 122711, 10, -4 }, { 11405, 10, -3 }, { 10539, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 122711, 10, -4 }, { 11405, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 98224, 10, -4 }, { 105127, 10, -4 }, { 10442, 10, -3 }, { 9595, 10, -3 }, { 93681, 10, -4 }, { 12808, 10, -3 }, { 100021, 10, -4 }, { 107511, 10, -4 }, { 111496, 10, -4 }, { 100021, 10, -4 }, { 12808, 10, -3 }, { 12715, 10, -3 }, { 10327, 10, -3 }, { 99284, 10, -4 }, { 12808, 10, -3 }, { 100021, 10, -4 }, { 9885, 10, -3 }, { 102836, 10, -4 }, { 92055, 10, -4 }, { 84084, 10, -4 }, { 100021, 10, -4 }, { 12808, 10, -3 }, { 11405, 10, -3 }, { 8497, 10, -3 }, { 827, 10, -2 }, { 9117, 10, -3 }, { 76309, 10, -4 }, { 7404, 10, -3 }, { 82509, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 }, { 5404, 10, -3 } }, y { { 80369, 10, -4 }, { 40369, 10, -4 }, { 60785, 10, -4 }, { 55785, 10, -4 }, { 45785, 10, -4 }, { 70785, 10, -4 }, { 20369, 10, -4 }, { 80369, 10, -4 }, { 80369, 10, -4 }, { 70369, 10, -4 }, { 90369, 10, -4 }, { 8903, 10, -3 }, { 65369, 10, -4 }, { 65369, 10, -4 }, { 25369, 10, -4 }, { 95369, 10, -4 }, { 95369, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 55369, 10, -4 }, { 55369, 10, -4 }, { 10369, 10, -4 }, { 25369, 10, -4 }, { 105369, 10, -4 }, { 105369, 10, -4 }, { 110369, 10, -4 }, { 5369, 10, -4 }, { 20369, 10, -4 }, { 60785, 10, -4 }, { 55785, 10, -4 }, { 55785, 10, -4 }, { 60785, 10, -4 }, { 78249, 10, -4 }, { 74264, 10, -4 }, { 9213, 10, -3 }, { 94399, 10, -4 }, { 8593, 10, -3 }, { 68469, 10, -4 }, { 68469, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 92269, 10, -4 }, { 92269, 10, -4 }, { 85739, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 52269, 10, -4 }, { 52269, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 30119, 10, -4 }, { 30119, 10, -4 }, { 108469, 10, -4 }, { 108469, 10, -4 }, { 116569, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 25739, 10, -4 }, { 17269, 10, -4 }, { 15, 10, -1 }, { 66985, 10, -4 }, { 49585, 10, -4 }, { 57685, 10, -4 }, { 58885, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 11, 11, 13, 14, 16, 17, 18, 18, 24, 25 }, aid2 { 11, 13, 14, 16, 17, 20, 21, 24, 25, 20, 21, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 45, 10, 1 } }, { 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 7 }, { 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 3 }, { 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 11 }, { 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 '00000371F07A38000000000000000000000000000000000000003060 00000000000000014000001E00000800000C44E19806320E83000600880220D208000208002020 000888000E08C80E262284311A837820A4C01198B98780E0FC0EA0000000000000004000000000 000000000000000000'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-[4-[2-(diethylamino)ethoxy]phenyl]-1-phenyl-propan-1-ol; fumaric acid" }, { 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 "(E)-2-butenedioic acid;1-[4-[2-(diethylamino)ethoxy]phenyl]-1-phenyl-1-propanol" }, { 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 "(E)-but-2-enedioic acid;1-[4-[2-(diethylamino)ethoxy]phenyl]-1-phenylpropan-1-ol" }, { 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 "(E)-but-2-enedioic acid;1-[4-[2-(diethylamino)ethoxy]phenyl]-1-phenylpropan-1-ol" }, { 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 "(E)-but-2-enedioic acid;1-[4-[2-(diethylamino)ethoxy]phenyl]-1-phenyl-propan-1-ol" }, { 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-(diethylamino)ethoxy]phenyl]-1-phenyl-propan-1-ol; fumaric 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/C21H29NO2.C4H4O4/c1-4-21(23,18-10-8-7-9-11-18)19- 12-14-20(15-13-19)24-17-16-22(5-2)6-3;5-3(6)1-2-4(7)8/h7-15,23H,4-6,16-17H2,1- 3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GOZLOSNKDXIYET-WLHGVMLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.23078777" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H33NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)(C2=CC=C(C=C2)OCCN(CC)CC)O.C(=CC(=O)O)C(=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 "CCC(C1=CC=CC=C1)(C2=CC=C(C=C2)OCCN(CC)CC)O.C(=C/C(=O)O)\C( =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 { 107, 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 "443.23078777" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }