ContaminantDB: Showing structure for CHEM016294: 5,5-Dimethylbarbituric acid

90509
  -OEChem-10091911263D

19 19  0     0  0  0  0  0  0999 V2000
    0.8514   -2.3479   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    2.3479   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0000    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -1.1729   -0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.1728   -0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.0000    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.0001    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0001   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.2816   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    1.2815   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.0001    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.8865    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    0.8868    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.0002    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.0000   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.8835   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.8833   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -2.0373   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.0372   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90509

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
11 0.69
18 0.37
19 0.37
2 -0.57
3 -0.57
4 -0.49
5 -0.49
6 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 7 8 hydrophobe
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001618D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7323

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.563

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18340194306076735536
16945 1 18410579482793986095
193761 8 17689720757536267926
21040471 1 17980479284498157673
23235685 24 18411416224096262237
23552423 10 17973453095916981695
241688 4 17905894677826934841
2748010 2 18121784099541962685
29004967 10 18336272253653389003
5084963 1 18059861730642937099
528886 8 18411706508087794310
68250623 7 17686899831980917920

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
2.8
1.94
0.93
1.61
0
0.43
0
-0.06
-0.46
-0.44
-0.5
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.827

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016294: 5,5-Dimethylbarbituric acid

Structure for CHEM016294: 5,5-Dimethylbarbituric acid