Cannabis Compound Database: Showing structure for CDB005587 (Methylpyrrolopyrimidine)

58957267
  -OEChem-12282221223D

17 18  0     0  0  0  0  0  0999 V2000
   -2.0729    0.8844    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -1.1594   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.1383   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -0.6480   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.3134   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3425    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.6227    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2050   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -0.6979    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    1.7737    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -2.3806   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -0.4147    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    2.6966    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.8191    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -1.6625   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.0092   -0.5105 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 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58957267

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.14
11 0.27
12 0.15
13 0.15
14 0.15
2 -0.57
3 -0.62
4 -0.15
5 0.26
6 -0.15
7 -0.3
8 0.16
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03839DD300000001

> <PUBCHEM_MMFF94_ENERGY>
15.6645

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340194254669061818
14128692 85 18340208586879937382
14325111 11 18410855485950868992
16945 1 18410575054640505861
18185500 45 18410009927117618467
21040471 1 18050567640278364132
23402655 69 18123169235876772229
23552423 10 18188772884651161182
241688 4 18408319994941660817
2748010 2 18338514269404999332
29004967 10 18410858780159039266
369184 2 18412260644604845915
5084963 1 18343864445830813923
528886 8 18411695448452074683

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.79
1.51
0.59
0.99
0.27
0
-0.91
0
0.01
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.152

> <PUBCHEM_SHAPE_VOLUME>
103.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005587 (Methylpyrrolopyrimidine)

Structure for CDB005587 (Methylpyrrolopyrimidine)