Cannabis Compound Database: Showing structure for CDB005972 (4-Amino-5-methylpyrimidine)

21719209
  -OEChem-12282222103D

15 15  0     0  0  0  0  0  0999 V2000
    0.6584   -1.3760   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -1.4766    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.7550    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    0.6625   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -0.7136   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.3880    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    1.3521   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.5913    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.2117   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.0698    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    2.4699    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.4371   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.0971    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -1.0985   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -2.4837    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21719209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
12 0.15
13 0.15
14 0.4
15 0.4
2 -0.9
3 -0.62
4 -0.14
5 0.41
6 0.14
7 0.16
8 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
3 1 2 5 cation
3 1 3 8 cation
6 1 3 4 5 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>
3

> <PUBCHEM_CONFORMER_ID>
014B68A900000001

> <PUBCHEM_MMFF94_ENERGY>
26.0339

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.434

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18337388236438579450
20096714 4 18338798888355851280
21040471 1 18266741290007255204
23552423 10 18260553329129690838
29004967 10 17902232552445154291

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
2.34
1.74
0.58
0.17
0.27
0
-0.28
0
0.37
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.474

> <PUBCHEM_SHAPE_VOLUME>
83.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005972 (4-Amino-5-methylpyrimidine)

Structure for CDB005972 (4-Amino-5-methylpyrimidine)