Cannabis Compound Database: Showing structure for CDB005396 (4-Ethyl-2-methylpyrimidine)

12396386
  -OEChem-12282220483D

19 19  0     0  0  0  0  0  0999 V2000
    0.1125   -0.9132   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    0.7610    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.3335   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    0.0744   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.6224    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.4101   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.5051    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.6974    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -1.5688    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    0.4420   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.2329   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.4240    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -0.9321    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    0.2655    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    2.1913   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    2.7193    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -2.4955   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -1.2487   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -1.7759    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12396386

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.14
4 0.17
6 -0.15
7 0.48
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
3 1 2 7 cation
6 1 2 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00BD276200000001

> <PUBCHEM_MMFF94_ENERGY>
15.8442

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339346471079876554
16945 1 18339354292020195532
20871998 22 18199477575356858558
21040471 1 17618499226116999812
23552423 10 18188493458658726342
2748010 2 18268135483868318348
29004967 10 18334574680762117033

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.6
1.67
0.72
1.43
0.41
-0.02
-1.71
-0.53
-0.8
-0.08
0.27
-0.05
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.616

> <PUBCHEM_SHAPE_VOLUME>
102.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005396 (4-Ethyl-2-methylpyrimidine)

Structure for CDB005396 (4-Ethyl-2-methylpyrimidine)