ContaminantDB: Showing structure for CHEM046300: 3-methyl-2,4,5-trinitrophenol

23002733
  -OEChem-10111915053D

22 22  0     0  0  0  0  0  0999 V2000
    2.1516   -2.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.0022    1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1579    2.0017   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.4037   -1.0976 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5534    0.4034    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -1.3523    1.0977 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0625   -1.3532   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    1.5715   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9687    0.2556    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4820   -1.1865    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6090    0.9007   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.5506   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.0935   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -0.7938    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.7880    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    2.3452    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -2.8390    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    2.8428    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    2.5223   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.8483   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -2.0575   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  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  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  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
M  CHG  6   2  -1   4  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
23002733

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 -0.14
12 0.13
13 0.13
14 0.13
15 0.08
16 -0.15
17 0.14
18 0.15
2 -0.52
22 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 6 acceptor
1 6 anion
1 7 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
17

> <PUBCHEM_CONFORMER_ID>
015EFE6D00000001

> <PUBCHEM_MMFF94_ENERGY>
65.8346

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050286968602858692
11132069 177 18201156675503931107
11206711 2 18409448111067283685
11680986 33 18122900937337323234
12382932 28 18338227155505624296
12423570 1 17823147726249308588
12524768 44 18052540967302675574
13140716 1 17978229688129530130
13380535 21 18267034864006877098
14178342 30 18340763750158183576
14614273 12 18261103037498381349
16945 1 18338797930631099654
193761 8 18266459802151008358
20510252 161 18272372018245149752
20525323 117 18411978057279175843
21501502 16 18338798896930188970
22344851 341 18263077713111132506
22802520 49 17987248720251013758
2334 1 18410293566905857638
23388829 49 18341325707768118847
23402539 116 18270103734288882038
23463225 33 18334289838921449458
23559900 14 18272379625613088102
2748010 2 18339925892174998558
353137 74 18334852852845757891
53812653 166 18343297050760516088
53812653 8 18262808483339019710

> <PUBCHEM_SHAPE_MULTIPOLES>
293.82
4.92
2.54
0.92
1.22
0.34
0
-0.46
0
-0.68
0
-0.2
0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.127

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046300: 3-methyl-2,4,5-trinitrophenol

Structure for CHEM046300: 3-methyl-2,4,5-trinitrophenol