PC-Compounds ::= { { id { id cid 5751386 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 8, 9, 18, 26, 29, 24, 7, 9, 30, 17, 22, 42, 8, 11, 14, 12, 11, 13, 15, 31, 16, 18, 19, 32, 33, 15, 34, 35, 17, 36, 20, 21, 37, 38, 39, 21, 40, 41, 23, 43, 24, 25, 26, 27, 44, 28, 28, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 5, right 12, rtop 16, rbottom 18, parity same, type planar }, planar { left 22, ltop 6, lbottom 43, right 23, rtop 25, rbottom 24, 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 }, conformers { { x { { 64103, 10, -4 }, { 79939, 10, -4 }, { 139939, 10, -4 }, { 129939, 10, -4 }, { 64103, 10, -4 }, { 99939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 84939, 10, -4 }, { 94939, 10, -4 }, { 84939, 10, -4 }, { 2, 10, 0 }, { 99939, 10, -4 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 114939, 10, -4 }, { 124939, 10, -4 }, { 109939, 10, -4 }, { 129939, 10, -4 }, { 114939, 10, -4 }, { 124939, 10, -4 }, { 144939, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 106139, 10, -4 }, { 98039, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 103739, 10, -4 }, { 111839, 10, -4 }, { 128039, 10, -4 }, { 13957, 10, -3 }, { 148039, 10, -4 }, { 150309, 10, -4 } }, y { { 4943, 10, -4 }, { 30311, 10, -4 }, { -21651, 10, -4 }, { -433, 10, -3 }, { 21038, 10, -4 }, { -433, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 2299, 10, -3 }, { 1299, 10, -3 }, { 2299, 10, -3 }, { 299, 10, -3 }, { 799, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 1799, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { -30311, 10, -4 }, { -30311, 10, -4 }, { -30311, 10, -4 }, { 26931, 10, -4 }, { 2919, 10, -3 }, { 2774, 10, -3 }, { 2774, 10, -3 }, { -321, 10, -3 }, { 489, 10, -3 }, { -1039, 10, -4 }, { 2336, 10, -3 }, { 1489, 10, -3 }, { 12621, 10, -4 }, { 1299, 10, -3 }, { 2702, 10, -3 }, { -9699, 10, -4 }, { 1039, 10, -4 }, { -21651, 10, -4 }, { -3568, 10, -3 }, { -3568, 10, -3 }, { -33411, 10, -4 }, { -3568, 10, -3 }, { -27211, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 10, 10, 14 }, aid2 { 8, 11, 14, 11, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 904, 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 2 }, { 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 '00000371E07B38000000000000000000000000000001600000003040 80000000000058010000001E00100000000C0CC1980632C682C004008802A45640028208002122 000888814F6CC90E2622C4B19F8D302864D01158E9C790C0800E20000040000010004000008000 002000000000000000'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 "(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o xo-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o xo-1-cyclohexa-1,5-dienyl]amino]methylidene]-2-methoxy-1-cyclohexa-2,4-dienone" }, { 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 "(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benz oxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyc lohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o xocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one" }, { 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 "(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o xidanylidene-cyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxy-cyclohexa-2, 4-dien-1-one" }, { 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 "(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-k eto-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)1 7-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,24-25H,3H2,1-2H3/b1 5-13+,23-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWWIZWZCXNZMNC-LRXQLKOGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "388.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)NC=C4C=CC=C(C4=O)OC)N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC2=C(C=C1)O/C(=C/3\C=C(C=CC3=O)N/C=C/4\C=CC=C(C4=O)O C)/N2" }, { 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 { 767, 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 "388.14230712" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }