Bovine Metabolome Database: Showing structure for BMDB0096090 (6-Methylnicotinamide)

14393052
  -OEChem-09042100593D

21 21  0     0  0  0  0  0  0999 V2000
    2.2354   -0.6960    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.9955   -0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -1.2187   -1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.7090   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.8493   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.5442    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    2.6246    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.5693    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -1.3136    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.8107    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.0259   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.5213   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.5373   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    3.0212    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    3.4679    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    1.9924    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.5705    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -2.0973    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.2253   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.3244   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -1.4232   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14393052

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
4
7
3
8
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.54
11 0.16
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.37
21 0.37
3 -0.8
4 0.17
5 0.14
6 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00DB9EDC00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2535

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8983258115001215771
12524768 44 18265618856350049607
161256 15 18191881230051150591
16945 1 18408886200833629123
20711978 78 18200031892478359853
21040471 1 17471290652243965374
23552423 10 17898013670647679703
241688 4 18124884455822798667
2748010 2 18189898802260229415
7364860 26 18127700528445171869

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.03
2.34
0.88
1.08
0.92
0.01
-0.47
-0.22
-1.26
-0.09
-0.4
-0.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.107

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096090 (6-Methylnicotinamide)

Structure for BMDB0096090 (6-Methylnicotinamide)