ContaminantDB: Showing structure for CHEM046331: 3,5-dimethyl-2,4,6-trinitrophenol

12338915
  -OEChem-10111915073D

25 25  0     0  0  0  0  0  0999 V2000
   -0.0181   -2.7661   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    3.4107    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0752    3.4251   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.7534    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5077   -0.7990   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.6567   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.6879    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    2.8154    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4483   -1.4047    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.4364   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6846    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.7005    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.3899    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -0.6944    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.7102    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.3998    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    1.4248   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.4577   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.3564    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.0150   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    2.4346   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.0895   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    1.9413    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    2.1789   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -3.1013   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  6   2  -1   4  -1   5  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
12338915

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 -0.14
12 -0.14
13 0.13
14 0.13
15 0.13
16 0.08
17 0.14
18 0.14
2 -0.52
25 0.45
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
29

> <PUBCHEM_CONFORMER_ID>
00BC46E300000001

> <PUBCHEM_MMFF94_ENERGY>
135.9579

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575084669263107
10967382 1 17762055844994988128
12553582 1 18410859858180460847
13140716 1 18410573942201785120
13380535 76 17114661272535772124
14790565 3 17976843186998668189
16945 1 18122625225747294083
193761 8 18410855473013440453
19591789 44 17184758433183668626
20510252 161 17766835027204782368
20645477 70 17831848415659089431
21501502 16 18410859858174685892
2334 1 18410575114727869484
23402539 116 17981308007249252533
23463225 33 18409731742138707978
23559900 14 17406832887886179422
241688 4 18410575050303360440
2748010 2 18411415111557268852
352729 6 17689998929535441268
54173680 148 18193840340465031003
7364860 26 18123470745867725761
81228 2 18266740177563032232

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
4.16
3.98
0.56
0
1.64
0
-1.79
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.892

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046331: 3,5-dimethyl-2,4,6-trinitrophenol

Structure for CHEM046331: 3,5-dimethyl-2,4,6-trinitrophenol