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Showing structure for T3D4178: N1-Methyl-2-pyridone-5-carboxamide
69698 -OEChem-03122000423D 19 19 0 0 0 0 0 0 0999 V2000 -3.1156 0.7134 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -1.3336 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -0.7941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 0.9543 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.0692 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -0.9751 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.4805 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 1.4104 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.6313 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -1.9665 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -0.1899 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -2.0074 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 2.2924 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 2.6340 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -2.5621 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -2.5621 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -1.6896 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 0.8646 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.9118 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69698 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.3 11 0.62 12 0.15 13 0.15 14 0.15 18 0.37 19 0.37 2 -0.57 3 -0.47 4 -0.8 5 0.01 6 -0.04 7 0.62 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 4 donor 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0001104200000001 > <PUBCHEM_MMFF94_ENERGY> 31.0474 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18268418195705731664 12897270 3 18411984671861017108 12932764 1 17531240626279621926 14128692 85 18265901439201365429 14325111 11 18410856533922954177 16945 1 18338797801702719140 193761 8 17978510068052895781 20871998 184 18201442518742073823 21040471 1 18266459802150871937 23235685 24 18340763745968619813 23402655 69 18051111616164219917 23552423 10 18260268572660711990 2748010 2 18339641251654124071 369184 2 18409446964332062280 5084963 1 18057036917756848216 528886 8 18411695495617561153 > <PUBCHEM_SHAPE_MULTIPOLES> 204.67 4.28 1.84 0.58 1.23 0.23 0 0.48 0 -0.63 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 426.266 > <PUBCHEM_SHAPE_VOLUME> 116.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4178: N1-Methyl-2-pyridone-5-carboxamide