Cannabis Compound Database: Showing structure for CDB005624 (2,9-dimethyl-1-azacarbazole)

22896603
  -OEChem-12282221303D

27 29  0     0  0  0  0  0  0999 V2000
    0.2274    1.3726    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    0.9218    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.7032   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.7785   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.6515   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.5268    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.8128   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.6619    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    1.0938   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    2.8182   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -0.1140    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -1.4603   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -1.2334    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    0.2552    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -2.8564   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -2.7243    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    2.1494   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    3.1910   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    3.1392   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    3.1915    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.2335   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -1.9696    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.4356    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493   -0.1438    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    1.3426    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486   -0.1421   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22896603

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 0.26
11 0.17
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
5 -0.15
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 4 6 7 11 12 rings
6 3 5 8 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
015D5FDB00000001

> <PUBCHEM_MMFF94_ENERGY>
34.341

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18407757032097887386
10411042 1 15672385021928429767
10608611 8 18410288142198541541
10967382 1 18410575071878598694
11132069 177 18411411834702956930
11471102 20 18410570690937941511
12032990 46 18410299102981435218
12382932 28 18411981377426032826
13140716 1 18338510975513373136
13221675 6 18409730668381118219
13380535 76 18411982468210959047
13571099 22 18413671318171053479
14115302 16 18041292010131804542
14144814 61 18411702088440002203
14648413 74 18119811562744343049
14993402 34 18413389830377993343
15196674 1 18410855490224828231
15375462 189 18114177514686854402
15442244 35 18339925913491306616
15536298 74 18343301479029871618
16945 1 18194682802605469767
17844478 74 17894634738313709925
18186145 218 17676482860871239718
193761 8 17762338419594167814
19591789 44 16108124816240341982
200 152 17989199369980026735
20201158 50 18410575084726720226
20510252 161 18199748046579799880
20588541 1 18410013242827057270
20645477 70 18412543180581410439
21029758 11 18342168960647335433
21267235 1 18410865342938015914
21501502 16 18193559093353468343
221490 88 18119814861569539003
2334 1 18338517542333836426
23402539 116 18272359841949191631
23402655 69 18341885265399048677
23463225 33 18409730659996801542
23552423 10 18121217855316970271
23559900 14 18412824703551314592
2748010 2 18411698815833165158
3071541 12 18194686101135598052
3071541 158 18260828245348696277
3312278 4 18410016567242715642
335352 9 18050568447732086302
34934 24 18411410739491720426
5104073 3 18410574023869708163
528886 8 18411695504355377210
537710 114 18409454690967886292
53812653 166 18342735273264497328
69090 78 18342452647463586399
7364860 26 18125158483379361648
74978 22 18339641273493087239
7832392 63 18341328993613389535
81228 2 18193852452489090240
8809292 202 18261115200629849491
9709674 26 18411705421292997486

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.3
2.18
0.61
1.86
0.85
0
-0.97
0
-0.3
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.781

> <PUBCHEM_SHAPE_VOLUME>
160.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005624 (2,9-dimethyl-1-azacarbazole)

Structure for CDB005624 (2,9-dimethyl-1-azacarbazole)