Cannabis Compound Database: Showing structure for CDB005626 (2-methyl-1-azacarbazole)

12298349
  -OEChem-12282221303D

24 26  0     0  0  0  0  0  0999 V2000
    0.2277    1.5752    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    1.1097    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.5795    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.4953    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.7227    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.6197    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    1.3122   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    0.0687    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.2756    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.0107   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    0.3488   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.4296   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    2.5837    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -2.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -2.5114   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    2.3707   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -2.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -1.7418   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.6668   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    0.0296   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    0.0275    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    1.5162    0.0002 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 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12298349

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 0.17
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 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>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00BBA86D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.1299

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411134723307504554
10608611 8 18410569608632933284
10967382 1 18410855438780140230
11132069 177 18411412934193466192
11471102 20 18410852157324704572
12032990 46 18410017632283802658
12251169 10 18412263930254755874
13221675 6 18409730659743658907
13296908 3 18335704974241356778
13380535 76 18411982463884245791
13571099 22 18341896281293810814
14115302 16 18041292014352879814
14144814 61 18411700980290824146
14325111 11 18410856581119972257
15196674 1 18410856589710023783
15219456 202 18410856598320960026
15442244 35 18267585693689254762
15536298 74 18343019999805594962
16945 1 18410575119133678020
17844478 74 17894916213295786245
18186145 218 17822286894427911766
19591789 44 15749530076983323464
200 152 17917423242202144351
20201158 50 18411982446746431670
20510252 161 18201156533917989601
20528008 55 18413666920124386481
20645477 70 18412543176244167167
21267235 1 18410865342948526442
21501502 16 18338796835319331334
23402539 116 18131060516322074893
23402655 69 18342168939230359189
23463225 33 18409448081239830590
23552423 10 18261111919511841662
23559900 14 18413669115501521218
2748010 2 18410576231583052774
3312278 4 18339366360872938170
34934 24 18411692210147005594
5104073 3 18410292544550375555
528886 8 18411414033721041650
53812653 166 18343015635939656360
69090 78 18342171172476196327
7364860 26 18343020038555610000
8809292 202 18261116295888688506
9709674 26 18411986887695526382

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.72
1.64
0.6
1.83
0.15
0
-0.23
0
-0.25
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.604

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005626 (2-methyl-1-azacarbazole)

Structure for CDB005626 (2-methyl-1-azacarbazole)