Cannabis Compound Database: Showing structure for CDB006018 (1-Ethyl-6-azaindole)

67962466
  -OEChem-12282222183D

21 22  0     0  0  0  0  0  0999 V2000
    1.3010   -0.2467    0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.5962    0.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.1737    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.6079    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.9586   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.6053    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -2.0747   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.3613   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    1.4452    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.7991   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.4999   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.3022    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.0166    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -2.1285    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -3.1102   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6675   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.9785   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    2.0195   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    2.3423    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.6362   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169    0.6978   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67962466

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 -0.15
11 0.16
14 0.15
15 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
3 -0.15
4 0.26
6 -0.3
7 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 5 6 7 rings
6 2 3 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
040D066200000001

> <PUBCHEM_MMFF94_ENERGY>
15.647

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.395

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16824470497427711310
11206711 2 18268418221596822439
12423570 1 16255308329021396178
12716758 59 18270124655243086844
12897270 3 18412824694064672221
13380535 21 18341908354726474259
16945 1 18268705181004170067
19973954 147 18267303119090055481
21040471 1 18412538834100464666
22802520 49 18128560295483769166
23552423 10 18265331711926876343
241688 4 16755222636482166195
2748010 2 18411418371564196511
369184 2 16153697756356218416
5084963 1 18129094524532036986
528886 8 18411694426339483545
53812653 8 18336832008225092388
7364860 26 18128251190861403006

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.72
2.02
0.7
0.81
0.44
0.04
-1.53
0.43
0.08
0.06
0.21
-0.07
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.78

> <PUBCHEM_SHAPE_VOLUME>
120.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006018 (1-Ethyl-6-azaindole)

Structure for CDB006018 (1-Ethyl-6-azaindole)