Cannabis Compound Database: Showing structure for CDB005559 (1-Ethyl-1H-pyrrolo[2,3-b]pyridine)

11819187
  -OEChem-12282221183D

21 22  0     0  0  0  0  0  0999 V2000
   -1.2593    0.2148   -0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -1.4584   -0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.1846   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -0.6557   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.9492    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    1.5761   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.0585    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -1.1548    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    0.7653    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -0.5343    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.5763   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.0948   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.4956   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    2.0910   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    3.0978    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.7255    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -1.8050    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -0.3213    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    1.6031    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -0.7270    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -2.5960   -0.1441 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  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  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  9  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 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11819187

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 -0.15
11 0.16
14 0.15
15 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.11
4 0.26
6 -0.3
7 -0.15
9 -0.15

> <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>
00B458B300000002

> <PUBCHEM_MMFF94_ENERGY>
14.8179

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.41

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340770458896898035
10857977 72 18410844473649311146
11471102 22 18192444167146187099
12032990 46 18411423912314828766
12897270 3 18410569552929818196
161256 15 18342179976958524124
16945 1 18340761662677223372
20201158 50 18333728044098167275
20871998 184 18129377107578596703
20871998 22 18342189838209048327
21040471 1 17619626887155456700
23552423 10 18261958431854004380
23559900 14 17335341533693874246
241688 4 18337671893301082648
2748010 2 18340760451638974756
29004967 10 18409729594670767433
5084963 1 18202280290809724258

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.84
1.97
0.71
0.96
0.45
-0.04
-1.61
-0.51
0.04
-0.04
0.22
-0.07
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.856

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005559 (1-Ethyl-1H-pyrrolo[2,3-b]pyridine)

Structure for CDB005559 (1-Ethyl-1H-pyrrolo[2,3-b]pyridine)