Toggle navigation
Cannabis Database
Browse
Compounds
Protein Targets
Cannabis Cultivars
Pathways
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About Cannabis Compound Database
Statistics
FAIR Compliance
API Information
Wishart Research Group
Contact Us
Search
Showing structure for CDB006389 (2-Methyl-6-propylpyrazine)
122380 -OEChem-12292206223D 22 22 0 0 0 0 0 0 0999 V2000 0.4652 -0.8769 0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.7073 -0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.0012 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -0.2084 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.2154 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -0.4539 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 1.4821 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -0.6517 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 0.6176 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -1.8328 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.8758 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 0.8534 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 0.6692 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -1.0623 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 -1.3477 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 0.3978 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -0.6005 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 2.3618 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 0.8068 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -1.7492 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -2.7600 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.9094 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122380 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 7 6 9 8 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.62 10 0.14 18 0.15 19 0.15 2 -0.62 3 0.14 5 0.17 7 0.16 8 0.17 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 6 hydrophobe 6 1 2 5 7 8 9 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> 2 > <PUBCHEM_CONFORMER_ID> 0001DE0C00000001 > <PUBCHEM_MMFF94_ENERGY> 17.5452 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.301 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18336546118174956317 12932764 1 17632574993972049793 14128692 85 18271247123159882034 14325111 11 18409448133080040487 15477762 27 18411416241413469983 16945 1 18337965583228060528 18186145 218 17821722815504441215 20201158 50 18333732424674528955 20645477 70 18410851062762659151 20871998 22 18127695933162851502 21040471 1 17833558164597782248 21501925 9 18339350890659272410 23402655 69 18410005546952720325 23552333 60 18131354132622555704 23552423 10 18261963925074984386 29004967 10 18335426776477485512 > <PUBCHEM_SHAPE_MULTIPOLES> 195.83 5.17 1.59 0.72 4.82 0.13 -0.01 -1.95 0.79 -1.38 0.07 0.18 -0.01 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 391.309 > <PUBCHEM_SHAPE_VOLUME> 115.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB006389 (2-Methyl-6-propylpyrazine)