ContaminantDB: Showing structure for CHEM046310: 2-methyl-3,5,6-trinitrophenol

123532587
  -OEChem-10111915073D

22 22  0     0  0  0  0  0  0999 V2000
    0.3151    2.8101    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -0.8811    1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.8816   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.1119    1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9549    1.1119   -1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -2.2687   -1.0974 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1243   -2.2686    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.6993   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3793    0.9363   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.8421    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3338    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.2713    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.4806   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.5201   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.2319    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.1250    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -2.2903    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    2.7526    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    2.7530   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    1.7216    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    3.3682    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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>
123532587

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 -0.14
12 0.13
13 0.08
14 0.13
15 0.13
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>
4

> <PUBCHEM_CONFORMER_ID>
075CF52B00000001

> <PUBCHEM_MMFF94_ENERGY>
65.3323

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459986945164005
10980938 120 18412826914694736983
11206711 2 18409448120016317181
11680986 33 18195238919513771624
12932764 1 17988926673642045353
13140716 1 17906171003232933201
13380535 21 18339373950243985665
14576447 43 17984966344961229295
161256 15 18341338807650551766
16945 1 18338516468655173029
193761 8 18266741277074945509
20511035 2 18197204850430579340
20588541 1 18263651821373478283
20645477 70 18411975845983305703
21501502 16 18338516326873779489
22344851 341 18263639572000065562
23184049 29 18193271893090452002
2334 1 18410293579853803209
23388829 49 18269544091417989453
23419403 2 17254491346028900152
23463225 33 18335133189877655344
23552423 10 18261397684944512238
23559900 14 17118321002239815110
2748010 2 18338795602843052525
57177213 63 18261120685582336420
7364860 26 18201155464760957942
81228 2 17762053246687460827

> <PUBCHEM_SHAPE_MULTIPOLES>
293.82
4.97
2.65
0.92
1.85
0.37
0
-0.98
0
-0.81
0
-0.19
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.76

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046310: 2-methyl-3,5,6-trinitrophenol

Structure for CHEM046310: 2-methyl-3,5,6-trinitrophenol