PC-Compounds ::= { { id { id cid 741762 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25 }, aid2 { 13, 14, 26, 45, 26, 6, 10, 11, 16, 17, 13, 14, 15, 9, 13, 20, 14, 21, 23, 27, 28, 24, 29, 30, 15, 18, 19, 31, 18, 32, 19, 33, 34, 35, 22, 36, 25, 37, 25, 26, 38, 39, 40, 41, 42, 43, 44 }, order { double, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 13, lbottom 14, right 15, rtop 31, rbottom 12, 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 }, conformers { { x { { 72579, 10, -4 }, { 72579, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 105309, 10, -4 }, { 100309, 10, -4 }, { 75309, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 115309, 10, -4 }, { 100309, 10, -4 }, { 90309, 10, -4 }, { 69473, 10, -4 }, { 69473, 10, -4 }, { 85309, 10, -4 }, { 90309, 10, -4 }, { 105309, 10, -4 }, { 85309, 10, -4 }, { 100309, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 120309, 10, -4 }, { 105309, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 121135, 10, -4 }, { 114232, 10, -4 }, { 95559, 10, -4 }, { 95559, 10, -4 }, { 88409, 10, -4 }, { 87209, 10, -4 }, { 111509, 10, -4 }, { 79109, 10, -4 }, { 103409, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 114939, 10, -4 }, { 123409, 10, -4 }, { 125678, 10, -4 }, { 99939, 10, -4 }, { 108409, 10, -4 }, { 110678, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 } }, y { { 33533, 10, -4 }, { -1572, 10, -4 }, { 20981, 10, -4 }, { 35981, 10, -4 }, { -1866, 10, -3 }, { -1, 10, 0 }, { 15981, 10, -4 }, { 20981, 10, -4 }, { 10981, 10, -4 }, { -1866, 10, -3 }, { -2732, 10, -3 }, { 7321, 10, -4 }, { 24028, 10, -4 }, { 7933, 10, -4 }, { 15981, 10, -4 }, { -1, 10, 0 }, { -134, 10, -3 }, { -134, 10, -3 }, { 7321, 10, -4 }, { 25981, 10, -4 }, { 5981, 10, -4 }, { 20981, 10, -4 }, { -2732, 10, -3 }, { -35981, 10, -4 }, { 10981, 10, -4 }, { 25981, 10, -4 }, { -1654, 10, -3 }, { -12554, 10, -4 }, { -23335, 10, -4 }, { -31306, 10, -4 }, { 2135, 10, -3 }, { -15369, 10, -4 }, { -134, 10, -3 }, { -134, 10, -3 }, { 1269, 10, -3 }, { 32181, 10, -4 }, { -219, 10, -4 }, { -3042, 10, -3 }, { -3269, 10, -3 }, { -2422, 10, -3 }, { -39081, 10, -4 }, { -4135, 10, -3 }, { -32881, 10, -4 }, { 7881, 10, -4 }, { 24081, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 12, 12, 16, 17, 20, 21, 22 }, aid2 { 16, 17, 9, 20, 21, 18, 19, 18, 19, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 599, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000001800000003060 00000000000060014000001E00000800000C0CC1980432C8830002008802A4D248008200002502 00088801086CC8082632C8959184710864C001C8D98799CEF0AEC8000200001000009000040000 200000000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2E)-2-[[4-(diethylamino)phenyl]methylene]-1,3-dioxo-indan e-5-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-dioxo-5-i ndenecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-di oxoindene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-dioxoinde ne-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-bis(oxida nylidene)indene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2E)-2-[4-(diethylamino)benzylidene]-1,3-diketo-indane-5-c arboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H19NO4/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(2 3)16-10-7-14(21(25)26)12-17(16)20(18)24/h5-12H,3-4H2,1-2H3,(H,25,26)/b18-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UIKDDODRJJDDNG-WOJGMQOQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.13140809" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H19NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=CC=C(C=C1)C=C2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=O)C3=C(C2=O)C=C(C=C3)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 "2021.10.14" }, value fval { 747, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.13140809" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }