Bovine Metabolome Database: Showing structure for BMDB0003282 (1-Methylguanine)

70315
  -OEChem-09032120383D

19 20  0     0  0  0  0  0  0999 V2000
   -0.4375    2.4974   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    0.3920    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.9936   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -1.6537    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.2313    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.8071   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    1.2717   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.8234    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -1.0327   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.9616    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -0.1124   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.9585   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    2.0542    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    0.6181    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.6199   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.0326   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -2.8194   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.4195   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70315

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.56
11 0.3
12 0.04
13 0.27
17 0.15
18 0.4
19 0.4
2 -0.42
3 0.03
4 -0.57
5 -0.57
6 -0.85
7 -0.24
8 0.71
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 6 donor
3 3 5 12 cation
5 3 5 7 9 12 rings
6 2 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000112AB00000001

> <PUBCHEM_MMFF94_ENERGY>
24.3773

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.572

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336826523636206447
12524768 44 18341619170014487463
12897270 3 18411419492640188636
14325111 11 18410573980872392544
16945 1 18266458702654899526
18185500 45 18338236093068712430
193761 8 17978229692476997637
20871998 184 18201720660597263999
21040471 1 18050568435174251072
2334 1 18338516459838339659
23402655 69 18196356049762554317
23552423 10 18260551142843585606
23559900 14 18342739577755352438
241688 4 18410291432196062785
2748010 2 18411699928007999335
5084963 1 17914327983530556608
528886 8 18411695465616087107

> <PUBCHEM_SHAPE_MULTIPOLES>
216.18
3.82
2.06
0.57
0.35
0.29
0
-0.35
0
-0.82
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.156

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003282 (1-Methylguanine)

Structure for BMDB0003282 (1-Methylguanine)