Cannabis Compound Database: Showing structure for CDB005374 (5-Methylpyrimidine )

74859
  -OEChem-12282220473D

13 13  0     0  0  0  0  0  0999 V2000
    1.1066    1.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -1.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    1.1679   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.1679   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.8796    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.8821    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.0030   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    2.1406   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.1405   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    0.0000    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74859

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
11 0.15
12 0.15
13 0.15
2 -0.62
3 -0.14
4 0.14
5 0.16
6 0.16
7 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 1 2 7 cation
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0001246B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3674

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18342171159332688583
20096714 4 18339643454972340299
21040471 1 18266741478938239520
23552423 10 17757003211393565814
29004967 10 18334299751326004657

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.41
1.35
0.59
0.99
0
0
0
0
-0.31
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.067

> <PUBCHEM_SHAPE_VOLUME>
75.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005374 (5-Methylpyrimidine )

Structure for CDB005374 (5-Methylpyrimidine )