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Showing structure for CDB005482 (2-acetyl-3-ethyl-pyridine)
69667524 -OEChem-12282221033D 22 22 0 0 0 0 0 0 0999 V2000 2.3167 -0.0296 0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.6191 0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 -0.7036 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -1.9057 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 0.5056 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -0.7747 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -2.9175 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.6608 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 0.3498 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 1.5119 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 1.6838 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -1.6485 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -2.3913 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -1.6988 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -2.4783 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -3.7841 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -3.2756 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 0.3177 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 2.4165 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 2.4690 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 2.1337 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.1826 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69667524 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 9 13 7 10 14 12 8 2 3 11 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.16 11 0.06 14 0.15 18 0.15 19 0.15 2 -0.62 3 -0.14 4 0.14 5 0.4 6 -0.15 8 0.42 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 7 hydrophobe 6 2 3 5 6 9 10 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> 04270AC400000001 > <PUBCHEM_MMFF94_ENERGY> 28.8373 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18125452040510402788 16945 1 18264772069129713629 193761 8 18051976922443933949 20511035 2 17839739270986954765 20645476 183 18042693986146203036 20871998 184 17768821114482055942 21040471 1 18342174517954903028 23552423 10 18338521811615477975 241688 4 17400644818140397875 2748010 2 18411703226600885493 5084963 1 18131077021390659300 528862 383 18265609871167670627 > <PUBCHEM_SHAPE_MULTIPOLES> 215.52 3.07 2.62 0.81 0.12 1.86 0.03 -1.57 0.06 0.39 -0.15 0.22 0.05 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 441.798 > <PUBCHEM_SHAPE_VOLUME> 124.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005482 (2-acetyl-3-ethyl-pyridine)