PC-Compounds ::= { { id { id cid 6027306 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 11, 20, 23, 21, 24, 22, 7, 10, 11, 15, 25, 9, 10, 12, 11, 13, 16, 26, 17, 27, 15, 18, 19, 28, 17, 29, 30, 20, 31, 21, 32, 22, 22, 33, 34, 35, 36, 37, 38 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 49889, 10, -4 }, { 49889, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 } }, y { { -9008, 10, -4 }, { 26097, 10, -4 }, { 17204, 10, -4 }, { -17436, 10, -4 }, { -116, 10, -4 }, { 8544, 10, -4 }, { 8544, 10, -4 }, { 3544, 10, -4 }, { 13544, 10, -4 }, { 497, 10, -4 }, { 16592, 10, -4 }, { -1456, 10, -4 }, { 18544, 10, -4 }, { -116, 10, -4 }, { -116, 10, -4 }, { 3544, 10, -4 }, { 13544, 10, -4 }, { 8544, 10, -4 }, { -8776, 10, -4 }, { 8544, 10, -4 }, { -8776, 10, -4 }, { -116, 10, -4 }, { 17204, 10, -4 }, { -26097, 10, -4 }, { 13914, 10, -4 }, { -7656, 10, -4 }, { 24744, 10, -4 }, { -5485, 10, -4 }, { 444, 10, -4 }, { 16644, 10, -4 }, { 13914, 10, -4 }, { -14146, 10, -4 }, { 11004, 10, -4 }, { 17204, 10, -4 }, { 23404, 10, -4 }, { -22997, 10, -4 }, { -31466, 10, -4 }, { -29197, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 12, 13, 16 }, aid2 { 9, 12, 13, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 627, 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 6 }, { 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 4 }, { 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 '00000371C07B38000000000000000000000000000001600000003040 00000000000058010000001E00180000000C04C198063200826204008802A15650028208002420 001AA8814004C808203280951584210861C4208889871D88808E80000000001000000000000000 200000000000000000'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 "2-[(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methy lamino]isoindoline-1,3-dione" }, { 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 "2-[(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl amino]isoindole-1,3-dione" }, { 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 "2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl amino]isoindole-1,3-dione" }, { 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 "2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl amino]isoindole-1,3-dione" }, { 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 "2-[(3,5-dimethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-yli dene)methylamino]isoindole-1,3-dione" }, { 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 "2-[(4-keto-3,5-dimethoxy-cyclohexa-2,5-dien-1-ylidene)meth ylamino]isoindoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N2O5/c1-23-13-7-10(8-14(24-2)15(13)20)9-18- 19-16(21)11-5-3-4-6-12(11)17(19)22/h3-9,18H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LVYGDAQIHCVTNM-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 { 21, 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 "326.09027155" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.30" }, { 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(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)OC" }, { 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(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)OC" }, { 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 { 849, 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 "326.09027155" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }