ContaminantDB: Showing structure for CHEM022515: 9-Methyluric acid

108714
  -OEChem-09032120133D

19 20  0     0  0  0  0  0  0999 V2000
    3.5191    0.4694    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    2.6539   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.6248    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.8799   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.3649    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -1.3842   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.5159    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.5520   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.7771   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.3323    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -2.2159   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.8921    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    2.3628    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -2.3866   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.7422   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.7428    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.1793   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.9033    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108714

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.69
11 0.62
12 0.3
13 0.69
14 0.37
15 0.37
19 0.37
2 -0.57
3 -0.57
4 -0.47
5 -0.54
6 -0.54
7 -0.49
8 0.22
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
1 7 donor
5 4 5 8 9 10 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0001A8AA00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8914

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194401332060837474
11206711 2 18409169921761711964
12032990 46 18266185108927716555
12897270 3 18410572920041785836
13380535 21 18268441143810965444
16945 1 18410856581241298052
193761 8 18266459802113831750
19973954 147 18338798905598933062
20201158 50 18335136552694863571
20871998 184 18273496771258249383
21040471 1 18122626050460415524
21501502 16 18338517422190666786
2334 1 18338516335479531846
23552423 10 18261116223011225358
23559900 14 17694222171923136254
2748010 2 18267304231481349510
57177213 63 18261402156453892926
68250623 7 18265617589339965482

> <PUBCHEM_SHAPE_MULTIPOLES>
230
4.22
2.31
0.56
0.81
0.19
0
-0.93
0
-0.58
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.581

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022515: 9-Methyluric acid

Structure for CHEM022515: 9-Methyluric acid