PC-Compounds ::= { { id { id cid 54691795 }, 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 }, element { f, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 16, 33, 13, 19, 9, 9, 11, 13, 26, 19, 20, 30, 17, 11, 12, 14, 15, 13, 16, 17, 27, 18, 28, 19, 18, 29, 21, 22, 23, 31, 24, 32, 25, 34, 25, 35 }, order { single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 13, right 16, rtop 2, rbottom 19, parity same, 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 }, conformers { { x { { 119242, 10, -4 }, { 60531, 10, -4 }, { 79939, 10, -4 }, { 83673, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 80102, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 89887, 10, -4 }, { 92993, 10, -4 }, { 96565, 10, -4 }, { 102778, 10, -4 }, { 10635, 10, -3 }, { 109457, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 75961, 10, -4 }, { 88853, 10, -4 }, { 94639, 10, -4 }, { 62458, 10, -4 }, { 104704, 10, -4 }, { 110491, 10, -4 } }, y { { 22964, 10, -4 }, { 10591, 10, -4 }, { -14404, 10, -4 }, { -2233, 10, -4 }, { -9404, 10, -4 }, { 5596, 10, -4 }, { -22452, 10, -4 }, { 14715, 10, -4 }, { -4404, 10, -4 }, { -9404, 10, -4 }, { -19404, 10, -4 }, { -6357, 10, -4 }, { -14404, 10, -4 }, { -4404, 10, -4 }, { -24404, 10, -4 }, { 3148, 10, -4 }, { -9404, 10, -4 }, { -19404, 10, -4 }, { 521, 10, -3 }, { 16778, 10, -4 }, { 26283, 10, -4 }, { 9335, 10, -4 }, { 28345, 10, -4 }, { 11397, 10, -4 }, { 20902, 10, -4 }, { -28345, 10, -4 }, { 1796, 10, -4 }, { -30604, 10, -4 }, { -22504, 10, -4 }, { 1933, 10, -3 }, { 30898, 10, -4 }, { 3441, 10, -4 }, { 16484, 10, -4 }, { 34238, 10, -4 }, { 6782, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 14, 15, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 14, 15, 17, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 609, 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 3 }, { 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 2 }, { 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 '00000371C07B39000000000000000000000000000001600000003060 00000000000058014000001F00140800000C0C81980830C082D042008902255253028200002122 002888014064CA0A2032C09591842008609400D8C9071C89809E00008040000200000001008000 040000000000000000'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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro-2-oxo-indolin -3-ylidene)acetamide" }, { 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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro-2-oxo-1H-indo l-3-ylidene)acetamide" }, { 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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro -2-oxo-1H-indol-3-ylidene)acetamide" }, { 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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro-2-oxo-1H-indo l-3-ylidene)acetamide" }, { 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 "(2E)-N-(4-fluorophenyl)-2-(5-nitro-2-oxidanylidene-1H-indo l-3-ylidene)-2-oxidanyl-ethanamide" }, { 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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(2-keto-5-nitro-indoli n-3-ylidene)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H10FN3O5/c17-8-1-3-9(4-2-8)18-16(23)14(21)13-1 1-7-10(20(24)25)5-6-12(11)19-15(13)22/h1-7,21H,(H,18,23)(H,19,22)/b14-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLVNMUYCQYJTSF-BUHFOSPRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "343.06044859" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10FN3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1NC(=O)C(=C2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)O)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1NC(=O)/C(=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O )/O)F" }, { 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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.06044859" } }, count { heavy-atom 25, 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 } } }