Cannabis Compound Database: Showing structure for CDB006003 (5,7-Dimethylpyrrolo[3,2-d]pyrimidine)

59430756
  -OEChem-12282222153D

20 21  0     0  0  0  0  0  0999 V2000
    1.1017    1.1837    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.5013   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.5294    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.6912    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -1.0361    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.6976    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.1450   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    2.5831   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -2.3958    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -0.8097   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.3293   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    3.0468   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    3.0474    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6786    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -2.9499    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.9487   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -2.3715    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.3799   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -1.4073   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59430756

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 0.16
11 0.47
12 0.15
19 0.15
2 -0.57
20 0.15
3 -0.62
4 -0.15
5 -0.18
6 0.26
7 -0.3
8 0.26
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
3 2 3 11 cation
5 1 4 5 6 7 rings
6 2 3 4 6 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>
038AD76400000001

> <PUBCHEM_MMFF94_ENERGY>
18.3142

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.487

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11325753301719969803
12524768 44 18334574680867495023
16945 1 18410856576856582023
18185500 45 18338235934049492410
193761 8 18411138064786785831
19973954 147 18410857659441606697
20871998 184 16541876226665086508
21040471 1 17762338419705035044
23552423 10 18409731798036566983
23559900 14 15966805678188845102
241688 4 18050285860443235448
2748010 2 18122903135916986436
5084963 1 17986681573882318520
7364860 26 18342176687082101576

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
3.08
2.52
0.59
1.09
0.62
0
-0.63
0
-1.4
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.339

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006003 (5,7-Dimethylpyrrolo[3,2-d]pyrimidine)

Structure for CDB006003 (5,7-Dimethylpyrrolo[3,2-d]pyrimidine)