Cannabis Compound Database: Showing structure for CDB000759 (Cannabispirenone-B)

101176447
  -OEChem-12282219553D

34 36  0     1  0  0  0  0  0999 V2000
   -0.1927    1.8829    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.0653   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.9863   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.1344    0.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2422   -2.5537    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.3975    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -1.1880   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.7117   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -1.2981   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -0.5948    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    0.0842   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.9704    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.0948    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -0.8543   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    0.4423   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    1.4257   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.5198   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    3.2607    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -3.3587    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.6383    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -2.0258   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.3826   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -3.0651   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -3.3862    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.7814    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -0.0819   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    0.9318   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.4464    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -1.5589   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    2.4760    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    3.8415    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    3.5680   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    3.4984    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    1.9578   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101176447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.29
11 0.06
12 0.08
13 -0.14
14 -0.15
15 0.49
16 -0.15
17 0.08
18 0.28
2 -0.57
25 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
34 0.45
4 0.28
6 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
5 4 5 6 8 9 rings
6 4 7 10 11 13 15 rings
6 6 9 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0607D47F00000002

> <PUBCHEM_MMFF94_ENERGY>
56.6874

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18125728876558495148
10967382 1 18410858737446704058
10980938 120 18411133593884261655
11471102 20 18409727322585595111
12423570 1 17412748306801368299
12491281 212 17489601059852216474
13132413 78 18341337781074694988
13140716 1 18408880750668298250
13583140 156 16662309918669920320
14790565 3 18339096946444943896
14993402 34 17989486307885930661
15219456 202 18114187406276046603
15309172 13 18409455811901512106
15775835 57 18413105065503741959
16945 1 18267310832830616426
18186145 218 18341622511715496950
18219364 16 18336558212639273427
193761 8 17834118541791615496
21041028 32 18049999987583576119
21197605 99 17621621423351827721
21524375 3 18261950859674154831
2334 1 18195530522097323210
23402539 116 18343014519712207588
23493267 7 17676207987512211144
23559900 14 18270689796405809004
238 59 17828722323422020245
25 1 18408035204302821599
2748010 2 18268440216272265282
3084891 72 18411699881296323386
34934 24 18412258463283711992
350125 39 17976831109238401691
353137 74 18338232652889722008
528886 8 18412261757201952746
568465 68 18115046189170826267
589210 1 17546728608998338656
63268167 104 18343301461538792235
74978 22 18194963178307981520
77492 1 17703788068495717155
7832392 63 18272358781192515757

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.49
2.79
1.03
0.29
0.49
-0.05
1.83
-0.9
0.83
0.35
-0.78
-0.13
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.48

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000759 (Cannabispirenone-B)

Structure for CDB000759 (Cannabispirenone-B)