PC-Compounds ::= { { id { id cid 6739912 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 9, 10, 19, 22, 17, 6, 9, 10, 13, 25, 8, 9, 11, 10, 12, 15, 23, 16, 24, 14, 26, 17, 18, 16, 27, 28, 19, 20, 29, 21, 21, 30, 31, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 26, right 14, rtop 17, rbottom 18, 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 }, conformers { { x { { 49889, 10, -4 }, { 49889, 10, -4 }, { 97619, 10, -4 }, { 77619, 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 }, { 67619, 10, -4 }, { 77619, 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 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 } }, y { { 21767, 10, -4 }, { -13338, 10, -4 }, { -21767, 10, -4 }, { -21767, 10, -4 }, { 4214, 10, -4 }, { 4214, 10, -4 }, { 9214, 10, -4 }, { -786, 10, -4 }, { 12261, 10, -4 }, { -3833, 10, -4 }, { 14214, 10, -4 }, { -5786, 10, -4 }, { -4446, 10, -4 }, { -4446, 10, -4 }, { 9214, 10, -4 }, { -786, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { -21767, 10, -4 }, { 20414, 10, -4 }, { -11986, 10, -4 }, { 9583, 10, -4 }, { -9815, 10, -4 }, { 12314, 10, -4 }, { -3886, 10, -4 }, { 9583, 10, -4 }, { 9583, 10, -4 }, { -4446, 10, -4 }, { -27967, 10, -4 }, { -21767, 10, -4 }, { -15567, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic }, aid1 { 7, 7, 8, 11, 12, 13, 15 }, aid2 { 8, 11, 12, 15, 16, 14, 16 } } } } } }, 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 { 594, 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 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 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 "2021.05.07" }, value binary '00000371C07B38000000000000000000000000000001600000003040 00000000000058010000001E00180000000C04C198063200826204008802A15650028208002420 001AA8814004C808203280951584210864C4208889C71D88808E80000000001000000000000000 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-[(5-methoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methylami no]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-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylamin o]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-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamin o]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-[(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methylamin o]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-[(5-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene )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-[(6-keto-5-methoxy-cyclohexa-2,4-dien-1-ylidene)methylam ino]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/C16H12N2O4/c1-22-13-8-4-5-10(14(13)19)9-17-18-15( 20)11-6-2-3-7-12(11)16(18)21/h2-9,17H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BOWYNCHRJAVLIY-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 { 23, 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 "296.07970687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.28" }, { 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(=CNN2C(=O)C3=CC=CC=C3C2=O)C1=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(=CNN2C(=O)C3=CC=CC=C3C2=O)C1=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 { 757, 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 "296.07970687" } }, count { heavy-atom 22, 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 1, tautomers -1 } } }