ContaminantDB: Showing structure for CHEM046309: 2-methyl-3,4,5-trinitrophenol

13652166
  -OEChem-10111915063D

22 22  0     0  0  0  0  0  0999 V2000
    1.3074   -3.3976   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.8829    1.0972 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2658    1.8828   -1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    2.2719   -1.0974 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1526    2.2718    1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.5348    1.0976 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1850   -0.5350   -1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.4020   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.7229    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.5864    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6082   -1.0178    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.2602    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.4155   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.7074   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -2.1407    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.2047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.8621   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -0.7482    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -2.2560    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -0.7515   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -4.0466   -0.0004 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  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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>
13652166

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00D050C600000001

> <PUBCHEM_MMFF94_ENERGY>
63.797

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575136334886566
11206711 2 18337112241829738854
11680986 33 18122618358179048897
12382932 28 18122616425522841776
12423570 1 15683901361560774791
12524768 44 18338518646029681203
13140716 1 18338799034475001714
14617773 55 18059866042900930889
16945 1 18410856529654672454
193761 8 18266741268489999844
21501502 16 18265899064058031388
2334 1 18122625230169492046
23388829 49 18341322306170162982
23419403 2 16461840185308301929
23493267 7 17603583079486052793
23559900 14 18055923083569142726
241688 4 17760644767950145114
2748010 2 18193844966292781174
5255222 1 18121220878847722828
589210 1 18266739078172937805
63268167 104 18270112551967354315
7364860 26 18343018852870225714
81228 2 17114099963466145034

> <PUBCHEM_SHAPE_MULTIPOLES>
293.82
4
3.12
0.92
1.01
0.08
0
0.53
0
-1.1
0
0.29
-0.41
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.165

> <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 CHEM046309: 2-methyl-3,4,5-trinitrophenol

Structure for CHEM046309: 2-methyl-3,4,5-trinitrophenol