Cannabis Compound Database: Showing structure for CDB000540 (4-Methylpyrimidine)

18922
  -OEChem-12282220173D

13 13  0     0  0  0  0  0  0999 V2000
    0.3318    1.1862   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    0.0534    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -0.0216   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.0297    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.2193   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.1196    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.1506    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.9901   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -0.5373    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.5424   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.0072    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    2.1066    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  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>
18922

> <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 0.17
4 0.14
5 -0.15
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>
000049EA00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9113

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410860957892055062
20096714 4 18266460910199563378
21040471 1 18266459802140250980
23552423 10 18260554385776243054
29004967 10 18335710463267395074

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.38
1.38
0.59
1.03
0.01
0
-0.04
0
-0.34
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.673

> <PUBCHEM_SHAPE_VOLUME>
75.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000540 (4-Methylpyrimidine)

Structure for CDB000540 (4-Methylpyrimidine)