Cannabis Compound Database: Showing structure for CDB005971 (5-Amino-4-methylpyrimidine)

227541
  -OEChem-12282222103D

15 15  0     0  0  0  0  0  0999 V2000
    0.5262   -1.4123    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.5165    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.6062   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.6446   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -1.3817   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.3120   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.7315    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.4646   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -1.1374    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -1.1370   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    2.3900   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.0889    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    2.5255    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -1.3233    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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
  5  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 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227541

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
12 0.15
13 0.4
14 0.4
15 0.15
2 -0.9
3 -0.62
4 0.17
5 0.1
6 0.14
7 0.16
8 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
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>
1

> <PUBCHEM_CONFORMER_ID>
000378D500000001

> <PUBCHEM_MMFF94_ENERGY>
28.5828

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18409446977190661842
20096714 4 18266459797887436240
21040471 1 18194401091442559040
23552423 10 18260553307649657550
29004967 10 17974571595716388835

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
2.32
1.76
0.58
0.14
0.25
0
-0.3
0
0.4
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.658

> <PUBCHEM_SHAPE_VOLUME>
84.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005971 (5-Amino-4-methylpyrimidine)

Structure for CDB005971 (5-Amino-4-methylpyrimidine)