Cannabis Compound Database: Showing structure for CDB005397 (Pyrimidine, 2-ethyl-5-methyl-)

20578084
  -OEChem-12282220493D

19 19  0     0  0  0  0  0  0999 V2000
    0.3062    1.2049   -0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.2049   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.0001   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    0.0000   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.0001    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.0001    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    1.1679   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.1678   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -0.0002    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -0.8789   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.8791   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.8853    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.0000    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.8856    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    2.1406    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.1405    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.0015   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.8804    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.8814    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  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>
20578084

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.14
4 0.48
5 -0.14
7 0.16
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0139FF2400000001

> <PUBCHEM_MMFF94_ENERGY>
15.2201

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411416232549027481
11062470 55 16917351437341455849
14325111 11 18411984641395390788
15310529 11 16660363705346276708
16945 1 18410579491452492533
20645464 45 17917988386941837106
21040471 1 18339088085625647070
23235685 24 18412545405247310269
23402655 69 18195793082814029589
23552423 10 17826800540025836396
2748010 2 18050012099391279701
29004967 10 18334587832004627465
369184 2 18412535514153879450
5084963 1 18270691869819451748

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.37
1.18
0.73
0.68
0
0.06
0
0.95
-0.25
-0.06
0.29
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.82

> <PUBCHEM_SHAPE_VOLUME>
103.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005397 (Pyrimidine, 2-ethyl-5-methyl-)

Structure for CDB005397 (Pyrimidine, 2-ethyl-5-methyl-)