Cannabis Compound Database: Showing structure for CDB005607 (N-methyl-5-azaindole)

14361704
  -OEChem-12282221263D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5682   -0.3598   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    0.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.3987    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.9228    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.9386   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    1.7560    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.4835   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -1.5135    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    1.1578    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.1413   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.1792   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.8372    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -2.5122   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -2.0998    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.1853    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.1000   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.1510    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.9176   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14361704

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 0.16
11 0.15
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.62
3 -0.15
5 -0.3
6 -0.15
7 -0.15
8 0.26
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00DB246800000001

> <PUBCHEM_MMFF94_ENERGY>
17.5024

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912822441551090
12423570 1 11662300603825899416
12897270 3 18410291427853570542
16945 1 18266740173294529316
18185500 45 18264769861411028426
21040471 1 18050288068072424864
23552423 10 18260833687145716766
241688 4 18408604755578817985
2748010 2 18411134757556492524
29004967 10 18336550524515944571
369184 2 16298672698179619912
5084963 1 18272655674890796362

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.2
1.88
0.6
0.06
0.01
0
0.65
0
-0.39
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.281

> <PUBCHEM_SHAPE_VOLUME>
107.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005607 (N-methyl-5-azaindole)

Structure for CDB005607 (N-methyl-5-azaindole)