Cannabis Compound Database: Showing structure for CDB005398 (4-Ethyl-5-methylpyrimidine)

12235082
  -OEChem-12282220493D

19 19  0     0  0  0  0  0  0999 V2000
   -0.2869    1.4323    0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    0.1085   -0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.4457    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.2901    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -0.9629    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    0.6210   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -2.2125    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -0.9930   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    1.2708   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.3340    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.3896    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -0.2471   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    0.7542   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    1.5019   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.3845    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -3.0856   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -2.1805   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.9262   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    2.1717   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  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
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12235082

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
18 0.15
19 0.15
2 -0.62
3 0.14
4 0.17
5 -0.14
7 0.14
8 0.16
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 1 2 9 cation
6 1 2 4 5 8 9 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>
00BAB14A00000002

> <PUBCHEM_MMFF94_ENERGY>
18.3508

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18339647862146856184
12897270 3 18411135839925304316
16714656 1 18338519758415421020
16945 1 18412256255327597961
20645464 45 17916291917804471624
21040471 1 18411410700668066912
23235685 24 18408039619545052013
23552423 10 18263643952819539490
2748010 2 17834383893461096895
5084963 1 18130792303703032288

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.96
1.85
0.72
0.92
0.83
0.02
-0.86
0.56
-0.09
-0.06
0.23
-0.04
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.798

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005398 (4-Ethyl-5-methylpyrimidine)

Structure for CDB005398 (4-Ethyl-5-methylpyrimidine)