Cannabis Compound Database: Showing structure for CDB005557 (2,6-Dimethyl-1H-pyrrolo[2,3-b]pyridine)

21364048
  -OEChem-12282221173D

21 22  0     0  0  0  0  0  0999 V2000
    1.3448   -1.1053   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.1548    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.8750   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -0.5027   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -0.1477   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.0885   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.6919    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.3193    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.0682    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -0.5157    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.9781   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.0422   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    2.7743   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.6676    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.1058    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.1072   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.3744    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -0.6917   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -2.0689    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.6880    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21364048

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.18
11 0.14
12 0.15
13 0.27
14 0.15
15 0.15
2 -0.57
4 0.11
5 -0.33
6 -0.15
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 7 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0145FD5000000001

> <PUBCHEM_MMFF94_ENERGY>
17.2598

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.484

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475733729814624
11206711 2 18335419041178153597
12032990 46 18410580608033511923
12897270 3 18409445881995041997
12932764 1 17203315702927579814
14128692 85 18410578409004884292
14325111 11 18410856538523850592
16945 1 18410575076104838308
193761 8 17833548994657742063
20201158 50 18409448089703411431
20871998 184 18202282476768808087
21040471 1 18122626050460448004
21501925 9 18337662096701966640
23402539 116 18342727529491275191
23402655 69 18195508317755161733
23463225 33 18263079929651736946
23552423 10 18260269650475853260
23559900 14 18198338456442511870
2748010 2 18338793536826743477
369184 2 15195280906754002852
5084963 1 18341895194656626496
528886 8 18339073792153957473
7364860 26 18269838790889525036
8809292 202 18187651365769736043

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.01
1.5
0.6
1.07
0.35
0
-1.62
0
-0.44
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.892

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005557 (2,6-Dimethyl-1H-pyrrolo[2,3-b]pyridine)

Structure for CDB005557 (2,6-Dimethyl-1H-pyrrolo[2,3-b]pyridine)