Cannabis Compound Database: Showing structure for CDB005933 (Methyl ethyl pyrimidine)

20748113
  -OEChem-12282222073D

19 19  0     0  0  0  0  0  0999 V2000
   -0.1502   -0.9167    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.3791    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3699    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.0585    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -0.4941   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.6759   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.8299   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.5421   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    1.7314   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.4158    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -1.2594    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -1.4819   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.9865   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.2053   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    1.1510   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -1.5393   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.5388    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.3639    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    2.7942   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  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  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  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 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>
20748113

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
19 0.15
2 -0.62
3 0.14
4 0.48
5 0.17
7 -0.15
8 0.14
9 0.16

> <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 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>
013C975100000001

> <PUBCHEM_MMFF94_ENERGY>
14.7262

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340751728523304570
12716758 59 18196088833417479986
12897270 3 18410294679534249214
14128692 85 18336834194199844436
161256 15 18266738176134905585
16714656 1 18337956666733425132
16945 1 18337946771144670937
20653085 51 14996833300036378879
20711978 78 17914323830297363309
20871998 22 18340490087563518499
21040471 1 17977373941496670576
23552423 10 18259985993840359548
241688 4 18408599292575674297
2748010 2 18337659936249273909
29004967 10 16988556884156095394

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.64
1.65
0.72
1.7
0.35
-0.03
-1.59
-0.54
-0.88
-0.07
0.25
-0.05
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.476

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005933 (Methyl ethyl pyrimidine)

Structure for CDB005933 (Methyl ethyl pyrimidine)