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Showing structure for CDB006391 (3-Ethyl-2-propylpyridine)
12464557 -OEChem-12292206233D 26 26 0 0 0 0 0 0 0999 V2000 -0.5614 -1.6231 0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -0.3320 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.4249 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 0.6742 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -0.7129 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 1.9754 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 0.5345 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 -0.5837 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 2.8963 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.6828 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -1.7211 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 0.6516 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 -1.0266 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.7465 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -0.0841 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 1.8461 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.4855 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 1.3655 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 0.4475 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 -1.2324 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -0.8708 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 3.1267 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 3.8405 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 2.4472 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 -0.8145 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -2.6906 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12464557 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 12 13 11 2 9 7 8 3 10 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 10 -0.15 11 0.16 18 0.15 2 0.14 25 0.15 26 0.15 3 0.17 4 -0.14 6 0.14 7 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 8 hydrophobe 1 9 hydrophobe 6 1 3 4 7 10 11 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> 00BE31AD00000001 > <PUBCHEM_MMFF94_ENERGY> 19.3767 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17475798027137318868 100427 49 18338793532515893361 12423570 1 12204393139422027249 12716758 59 17981325595325159950 12897270 3 18410011009845230470 13024252 1 17749116551693990071 14128692 85 18188495786219738623 14614273 12 17898566467150830908 14911166 2 18334846226191326975 161256 15 17901951064799754383 16945 1 17894903023319292879 19837323 101 18051985714131121688 20711985 344 18269550538042425776 22213442 358 18268147746026296126 22802520 49 17984714311499743310 228727 97 18041003912462995418 23402539 116 18339631244786688446 23552423 10 17825105067399900391 23557571 272 18341623603080048662 23559900 14 18338790123298355978 2748010 2 17827628472740688839 353137 74 18117837707370131628 4663303 62 18054785358366619856 53812653 8 18048031874517862313 58734987 51 18341338824862225441 7364860 26 17981888858436615081 81228 2 18267315243914847928 > <PUBCHEM_SHAPE_MULTIPOLES> 221.39 4.11 2.43 0.82 3.68 1.98 0.02 -2.12 -0.77 -0.66 0.5 0.04 0.12 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 442.331 > <PUBCHEM_SHAPE_VOLUME> 131.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006391 (3-Ethyl-2-propylpyridine)