Cannabis Compound Database: Showing structure for CDB000322 (cannabispiradienone)

90475437
  -OEChem-10081903353D

32 34  0     0  0  0  0  0  0999 V2000
   -0.2605   -2.2223   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173   -0.9415    0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -0.9370    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    0.7189   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    2.1879   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.1052   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    2.4619    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.0958   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.6620    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.1205   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.2394   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.7647    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    0.1325    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.4127   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.5802   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.5853    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.4460    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    0.1148    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.9203   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    2.3121   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    2.8136    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    3.1852   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.1181   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.0772    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    1.5802    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.8330   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.1146    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -2.6253   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -3.0868   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -0.3477    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    0.6851    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    0.7562   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90475437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.29
11 0.08
12 -0.15
13 -0.14
14 -0.14
15 -0.15
16 0.08
17 0.54
18 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 0.42
6 -0.14
7 0.14
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
05648BAD00000001

> <PUBCHEM_MMFF94_ENERGY>
55.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338515347779433204
11132069 177 18201432563034066742
11543360 7 15430329035331483502
11578080 2 17414960717913405921
11680986 33 18122902302878012384
11806522 49 18412263956051011347
12011746 2 18408606963170921870
12032990 46 18409168783874829574
12236239 1 17847061095146922935
12251169 10 17917994979400177285
13140716 1 18267018556390626834
13214271 11 18339360764731108901
13583140 156 14476665370001028134
13862211 1 18410285922117356342
13965767 371 16696437432414030321
14787075 74 18040721411015611298
14943859 89 14692568806072789634
15196674 1 18338516335774807534
15207287 21 17894918429430508523
15209289 33 18131070433058611458
15209294 21 17703795777634797400
15309172 13 18341612598814920166
15375462 189 18202560670332508098
15375462 478 17989212533949267889
15527383 91 18411704287895975817
15848702 151 17631742569032902102
16945 1 18410290345627495340
1813 80 18341347620992333756
200 152 18343013389798185477
20028762 73 18129664252409140823
20510252 161 18271804558802849368
21029758 27 18333734628219722228
21061003 4 18409446990371177317
21267235 1 18411990164813244598
22112679 90 17131264792054235821
23184049 59 18413109489035213400
2334 1 17977944919213200198
23388829 49 18341896272746347029
23402539 116 18343574140533335030
23493267 7 17386274403087207741
23559900 14 15357985602867540060
26918003 58 18410577301525768883
2748010 2 18123463874389563908
3286 77 18261678181185722109
34934 24 18193557770630499105
5104073 3 18267857290779158120
77492 1 17774726458570390269
83771 10 18409167705563939473

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.68
1.95
1
3.2
0.53
0.03
-2.42
1.25
0.4
-0.18
-0.91
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.932

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000322 (cannabispiradienone)

Structure for CDB000322 (cannabispiradienone)