Cannabis Compound Database: Showing structure for CDB006055 (1,3,5-Trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine)

142939026
  -OEChem-12282222263D

22 22  0     0  0  0  0  0  0999 V2000
    2.4224    0.1392   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.1964    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.0379    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    0.0579    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    1.1248    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.3885   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.1102   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.5326   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -1.9182    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.9180   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    2.0732    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -2.1805    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -2.9711   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -2.9718    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -0.6421   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.8833   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -0.6426    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    3.0701    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    3.0690   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    2.4900    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142939026

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.3
13 0.15
2 -0.66
3 -0.47
4 0.44
5 -0.28
6 0.69
7 -0.04
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0885139200000001

> <PUBCHEM_MMFF94_ENERGY>
17.8729

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410574002568690661
18185500 45 18412261705530365743
193761 8 17762056540953750404
21040471 1 17834114525686256065
23552423 10 18045229236521587734
241688 4 17978231560592450057
2748010 2 18122903135996114245
29004967 10 18335707117651278339
5084963 1 18058733653124235595
66348 1 18411702045437425691

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.11
2.47
0.59
1.84
0.25
0
-0.32
0
-1.41
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.713

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006055 (1,3,5-Trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine)

Structure for CDB006055 (1,3,5-Trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine)