Cannabis Compound Database: Showing structure for CDB005558 (4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine)

21743837
  -OEChem-12282221173D

21 22  0     0  0  0  0  0  0999 V2000
    2.2983   -0.7990    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    0.5556   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.8105   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -0.2835   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2004   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.5618   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.4845    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -0.1097    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    2.4242   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6350    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    2.3733   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.3727    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9540    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -2.4366   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.6716    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    0.4297    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.4351   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -1.0736   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  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
 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>
21743837

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 -0.3
11 0.14
12 0.15
13 0.27
17 0.15
18 0.15
2 -0.57
4 -0.14
5 0.11
6 -0.14
7 -0.15
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 5 cation
5 1 3 5 7 10 rings
6 2 3 4 5 6 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>
014BC8DD00000001

> <PUBCHEM_MMFF94_ENERGY>
20.6864

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.41

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337675208999972125
12423570 1 13576844449885517414
12524768 44 18341619277362257118
12897270 3 18410855477360876053
14325111 11 18410575102054061609
16945 1 18410573993804760710
18185500 45 18049724319196927894
193761 8 17906171754831032583
21040471 1 18338798914357737636
23235685 24 18410006667253304045
2334 1 17906453581784051939
23402539 116 18342442772932508693
23402655 69 18268129987096377861
23552423 10 18116714208529465942
23559900 14 17983303626088390438
2748010 2 18122907516767869126
369184 2 18341046401744611466
5084963 1 18202283576185438112
528886 8 18339637940392665907

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.75
1.94
0.6
0.12
0.26
0
0.26
0
0.39
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.681

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005558 (4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine)

Structure for CDB005558 (4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine)