ContaminantDB: Showing structure for CHEM045098: 4-nitro-2,3,5-trimethylpyridine, 1-oxide

11217611
  -OEChem-10101916093D

23 23  0     0  0  0  0  0  0999 V2000
    3.1583    1.0159   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0101    0.5604   -0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4714   -1.5678   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    0.6834   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1561   -0.3557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1973   -1.0005    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.0060    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.3325    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    1.6632   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -2.4467    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.6702   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    2.4351    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    2.6738   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -3.1218    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -2.7212    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.7214   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.2484   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2978    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.2981   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    2.4414    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    3.4079    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    2.4417   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  4   1  -1   2  -1   4   1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11217611

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.75
10 -0.06
11 0.14
12 0.14
13 0.14
14 0.15
2 -0.52
3 -0.52
4 0.57
5 0.91
6 -0.14
7 -0.05
8 0.13
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
6 4 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00AB2ACB00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5719

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575071830937541
11206711 2 18193279589534573372
12423570 1 12463273783426359594
13380535 76 17906727003881750975
16945 1 18338516468623511524
193761 8 18122626041806930564
19973954 147 18338517434975309404
20588541 1 18339646770940326394
21040471 1 18266740362341597156
21501502 16 18339362942189883088
2334 1 18410573951082070988
23402655 69 18341034247915865029
23463225 33 18263924345817698650
23552423 10 18261396607097625014
23559900 14 17838622159396259150
241688 4 18265053539806299424
2748010 2 18338233756749012756
5084963 1 18130504120061440290
528886 8 18411414042331984305
53812653 166 18270960262215282088
63268167 104 18413393145960766761
66348 1 18265895752675175935

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
3.8
2.6
0.58
0.31
0.15
0
0.01
0
-0.25
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.961

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045098: 4-nitro-2,3,5-trimethylpyridine, 1-oxide

Structure for CHEM045098: 4-nitro-2,3,5-trimethylpyridine, 1-oxide