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Showing structure for CDB005404 (3,5-Diethylpyridine)
12201444 -OEChem-12282220503D 23 23 0 0 0 0 0 0 0999 V2000 -0.0001 2.0145 0.3464 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 0.0163 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 0.0161 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 -0.6675 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -0.6672 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.6488 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 1.3354 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 1.3353 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -1.3673 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -1.3668 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 0.0576 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.4009 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -1.4006 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 0.0582 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6858 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 1.9072 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.9070 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -2.1319 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -1.8547 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -0.6540 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -0.6533 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -1.8539 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 -2.1317 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12201444 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 9 2 3 10 6 5 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 15 0.15 16 0.15 17 0.15 2 -0.14 3 -0.14 4 0.14 5 0.14 6 -0.15 7 0.16 8 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 10 hydrophobe 1 9 hydrophobe 6 1 2 3 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00BA2DE400000001 > <PUBCHEM_MMFF94_ENERGY> 17.6783 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18410012126510087243 10857977 72 18200865197806746938 11769659 78 17967529073358813698 14128692 85 18187370921637423598 16945 1 17918275350396161367 20645477 70 18268425914242588791 20653091 64 18335988648510192432 20871998 184 18058724693959768854 20871998 22 18200889404079169966 21040471 1 17045416237953468821 23500284 5 18262237698933130387 23552423 10 18334299794228451692 2748010 2 18342730814967397556 29004967 10 18266459991377307393 5084963 1 17749107789881546215 528862 383 18196368349667564132 81228 2 18126288532171877705 > <PUBCHEM_SHAPE_MULTIPOLES> 200.81 4.34 1.8 0.83 0 0.62 0.03 -2.9 0.67 0 0.4 0 -0.18 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.305 > <PUBCHEM_SHAPE_VOLUME> 118.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005404 (3,5-Diethylpyridine)