ContaminantDB: Showing structure for CHEM013582: 6-amino-1,3-dimethyluracil

81152
  -OEChem-10101915433D

20 20  0     0  0  0  0  0  0999 V2000
    0.1430   -2.4279   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.7430   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.4991   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -0.3789    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570    1.5614    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    0.8974    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.0141   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    1.6273    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.2787   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.0644    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    2.7134    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -2.3543   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -1.0362   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -1.0409    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -0.3671    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -1.6799   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -1.7253    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    1.0429    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    2.5739    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81152

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.3
11 0.3
12 0.15
19 0.4
2 -0.57
20 0.4
3 -0.47
4 -0.42
5 -0.9
6 0.21
7 0.69
8 0.62
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 cation
1 5 donor
6 3 4 6 7 8 9 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>
3

> <PUBCHEM_CONFORMER_ID>
00013D0000000001

> <PUBCHEM_MMFF94_ENERGY>
26.4494

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15891383565055772385
16945 1 18194682557802928869
18185500 45 18050567348215228803
193761 8 18410855473018357927
21040471 1 18339079405681669828
2334 1 18410856602605514149
23552423 10 18334013903909062678
241688 4 18409166593098740864
2748010 2 18410011048093624285
5084963 1 18202565089785452794
66348 1 18409729564521606743

> <PUBCHEM_SHAPE_MULTIPOLES>
199.69
3.19
2.35
0.57
0.07
0.28
0
-0.11
0
0.01
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.465

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013582: 6-amino-1,3-dimethyluracil

Structure for CHEM013582: 6-amino-1,3-dimethyluracil