Cannabis Compound Database: Showing structure for CDB005486 (2-Methylaminopyrimidine)

265776
  -OEChem-12282221043D

15 15  0     0  0  0  0  0  0999 V2000
    1.8513    0.5850   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    1.3020    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.0450   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.4089    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -0.3437    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.9603    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.3147   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    1.5684   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -1.0403    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    0.0730    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.0429   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -0.5890    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.7916    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -2.3683   -0.0003 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  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
265776

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
13 0.15
14 0.15
15 0.15
2 -0.62
3 -0.62
4 0.72
5 0.37
6 -0.15
7 0.16
8 0.16
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00040E3000000001

> <PUBCHEM_MMFF94_ENERGY>
23.1383

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410013238532076965
21040471 1 18338797793192009765
23552423 10 18187929529468644198
29004967 10 18339647861651049146
369184 2 15267341812296170494
5084963 1 18411981364356449528

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.33
1.32
0.58
2.12
0.05
0
0.23
0
-0.42
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.028

> <PUBCHEM_SHAPE_VOLUME>
84.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005486 (2-Methylaminopyrimidine)

Structure for CDB005486 (2-Methylaminopyrimidine)