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 CDB006280 (cis-Dodemorph)
11818366 -OEChem-12292200193D 55 56 0 1 0 0 0 0 0999 V2000 -4.5294 -0.0361 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -0.0482 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -0.2370 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 1.0944 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -1.4387 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -1.2989 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 1.0167 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -1.0754 -0.7848 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8018 1.1968 -0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9374 1.5455 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -1.7075 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 2.6491 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -2.4735 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 2.2505 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -2.2299 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 1.5752 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -0.7576 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 0.0625 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -2.3355 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 2.2476 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 -0.4922 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 0.9611 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 1.9201 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -1.2912 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -2.3768 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -1.6565 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -2.0875 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 1.9913 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 0.7762 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -0.7870 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 1.5047 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 1.9346 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.7091 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -2.2674 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 -0.7674 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 3.4615 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 3.0741 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -2.2136 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 -3.5471 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 1.6690 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 3.1895 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -2.7526 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -2.6974 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 1.7655 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 2.0638 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -0.7332 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -0.2975 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -0.1548 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -0.2495 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -2.6303 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -2.1564 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -3.1694 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 2.3526 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 1.9538 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 3.2225 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11818366 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 85 15 69 67 72 88 91 12 26 39 47 73 62 58 89 84 45 28 43 65 55 75 79 31 52 3 19 14 50 22 86 87 64 48 37 18 74 23 63 10 21 32 77 9 90 60 78 92 93 70 30 53 11 71 83 42 25 76 33 57 82 34 17 94 49 59 35 7 40 16 38 36 51 66 6 13 8 54 1 46 44 27 24 41 56 81 80 20 68 61 29 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.56 2 -0.81 3 0.27 6 0.27 7 0.27 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 cation 6 1 2 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00B4557E00000004 > <PUBCHEM_MMFF94_ENERGY> 40.0317 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18272087201593666559 10756046 5 18411132537522591499 12107183 9 18124035624451724785 12467345 10 18342455967098545719 12596599 1 18059029280282106046 12616971 3 18188771639216517402 13167823 11 18343302603968464061 13944108 23 16385901074902661269 14117953 113 17981886341786623606 14251717 144 18408603673800882062 14251739 40 18409448098461963078 14251751 93 18130506435169905269 14347332 77 18341887541779324671 14528608 73 18410013256160560166 14790565 3 17980487758944088273 15196674 1 18410293614382242692 15536298 74 18413106177921428872 15848702 151 18408601448443262086 1601671 61 18339922615352016658 167882 2 18261961846875588372 17492 89 18412545435497535799 17818456 19 18129388094153068849 17834072 33 18411135844441895535 17959699 21 18334296426852544776 18186145 218 17240205404476598458 20612939 158 18334294245104233933 20645477 70 18334292102337461856 20691752 17 17603299345519905760 221490 88 18336269032518055619 22393880 68 18342747329390684732 23402539 116 18339917096462213114 23557571 272 16199600060513660400 23558518 356 18187656859391447891 23559900 14 18058447591349942758 23596394 208 17968922171776200711 23598288 3 18060133254876658215 23598291 2 18410848842053154615 25147074 1 18273215301283309555 34797466 226 17060336344569993712 350125 39 18411983555660026635 3680242 22 18115304454524363594 4280585 95 17840319822023084086 474 4 17967536812979253012 5104073 3 18409168813723297649 543358 83 18337957792347075224 58051976 100 18412263935003410541 59682541 52 18119779527089639919 633830 44 17530687601748111329 6443956 14 18336268955657043572 67856867 119 18410848859449379802 9709674 26 18335704991590083123 9981440 41 17688869056995737104 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 10.96 3.21 0.92 3.65 0.11 0.02 -0.44 1.74 -1.02 0.12 -0.05 -0.01 -1.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.422 > <PUBCHEM_SHAPE_VOLUME> 242.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB006280 (cis-Dodemorph)
