PC-Compounds ::= { { id { id cid 16745542 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 12, 11, 20, 22, 13, 14, 7, 8, 11, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 13, 14, 15, 16, 18, 35, 36, 37, 17, 22, 18, 19, 38, 20, 39, 21, 23, 40, 41, 42, 24, 43, 44, 25, 45, 46, 47, 48, 49 }, order { single, single, double, 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, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 14, below 15, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 50388, 10, -4 }, { 50388, 10, -4 }, { 95709, 10, -4 }, { 69049, 10, -4 }, { 51728, 10, -4 }, { 35388, 10, -4 }, { 29511, 10, -4 }, { 29511, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45388, 10, -4 }, { 60388, 10, -4 }, { 69049, 10, -4 }, { 60388, 10, -4 }, { 55388, 10, -4 }, { 77709, 10, -4 }, { 77709, 10, -4 }, { 69049, 10, -4 }, { 86648, 10, -4 }, { 95709, 10, -4 }, { 10435, 10, -3 }, { 86648, 10, -4 }, { 113029, 10, -4 }, { 12167, 10, -3 }, { 13035, 10, -3 }, { 38203, 10, -4 }, { 3488, 10, -3 }, { 26989, 10, -4 }, { 26989, 10, -4 }, { 3488, 10, -3 }, { 18711, 10, -4 }, { 13834, 10, -4 }, { 13834, 10, -4 }, { 18711, 10, -4 }, { 50019, 10, -4 }, { 52288, 10, -4 }, { 60758, 10, -4 }, { 69049, 10, -4 }, { 86577, 10, -4 }, { 108317, 10, -4 }, { 100346, 10, -4 }, { 86577, 10, -4 }, { 109062, 10, -4 }, { 117033, 10, -4 }, { 125637, 10, -4 }, { 117667, 10, -4 }, { 12727, 10, -3 }, { 135731, 10, -4 }, { 133429, 10, -4 } }, y { { 987, 10, -4 }, { -16334, 10, -4 }, { 779, 10, -4 }, { -14013, 10, -4 }, { 15987, 10, -4 }, { -7673, 10, -4 }, { 417, 10, -4 }, { -15764, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { -7673, 10, -4 }, { 987, 10, -4 }, { -4013, 10, -4 }, { 10987, 10, -4 }, { -7673, 10, -4 }, { 987, 10, -4 }, { 10987, 10, -4 }, { 15987, 10, -4 }, { 16334, 10, -4 }, { 11195, 10, -4 }, { 16228, 10, -4 }, { -436, 10, -3 }, { 11262, 10, -4 }, { 16295, 10, -4 }, { 11329, 10, -4 }, { -13198, 10, -4 }, { 3517, 10, -4 }, { 6081, 10, -4 }, { -21428, 10, -4 }, { -18864, 10, -4 }, { 3391, 10, -4 }, { -3321, 10, -4 }, { -12025, 10, -4 }, { -18738, 10, -4 }, { -4573, 10, -4 }, { -13043, 10, -4 }, { -10773, 10, -4 }, { 22187, 10, -4 }, { 22533, 10, -4 }, { 20993, 10, -4 }, { 20962, 10, -4 }, { -10559, 10, -4 }, { 6497, 10, -4 }, { 6528, 10, -4 }, { 2106, 10, -3 }, { 21029, 10, -4 }, { 5947, 10, -4 }, { 8249, 10, -4 }, { 1671, 10, -3 } }, style { annotation { wavy }, aid1 { 12 }, aid2 { 15 } } } } } }, 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 { 691, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 6 }, { 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 '00000371E07838000000000000000000000000000001800000002040 00000000000000800000001A00000000000D44A080020208000004008802A0D208020008002020 0000080140004808001208010402000004C00008818388C8000E00000000000000000000000000 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 "(3-butyl-7-methyl-6,8-dioxo-isochromen-7-yl) cyclopentanecarboxylate" }, { 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 "cyclopentanecarboxylic acid (3-butyl-7-methyl-6,8-dioxo-2-benzopyran-7-yl) ester" }, { 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 "(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate" }, { 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 "(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate" }, { 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 "[3-butyl-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] cyclopentanecarboxylate" }, { 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 "cyclopentanecarboxylic acid (3-butyl-6,8-diketo-7-methyl-isochromen-7-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16 (14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DFLRUMRQZKFKRX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.16237386" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3" }, { 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 { 697, 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 "344.16237386" } }, count { heavy-atom 25, 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 1, tautomers -1 } } }