ContaminantDB: Showing structure for CHEM046308: 2-methyl-3,4,6-trinitrophenol

100978736
  -OEChem-10111915053D

22 22  0     0  0  0  0  0  0999 V2000
    2.3076    2.0490   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.0751    1.0969 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9603    1.0748   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -2.2911    1.0979 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0953   -2.2915   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.8430   -1.0988 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.8420    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.9069   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.8605    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.6677   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.4788    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.5086    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.8445    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    1.0961    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.2570    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.2272    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    2.9353   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -2.2831    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    3.1879    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    3.5916    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    3.1884   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.6420    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  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>
100978736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 -0.14
12 0.13
13 0.13
14 0.08
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>
2

> <PUBCHEM_CONFORMER_ID>
0604D03000000001

> <PUBCHEM_MMFF94_ENERGY>
64.5036

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797788838909760
11132069 177 18340760456139475392
11206711 2 18048880993905284493
11680986 33 18268143339400477889
13140716 1 18410575110686207664
13380535 21 18337685229253833124
13538477 17 18187085018871339818
14911166 2 18338515231599116628
16752209 62 18047179761670130004
16945 1 18338798897098805636
193761 8 18266458904513399493
20510252 161 18056192463052479112
20588541 1 18269563740750833446
20645476 183 17532111426525096294
21501502 16 18339079418476712572
2334 1 18266177421104788944
23388829 49 17766268056971983092
23402539 116 18198043799219282892
23419403 2 17118257599029549769
23552423 10 18188775088249043348
23559900 14 18341335497122407750
2748010 2 18339921635904430764
7364860 26 17982172524052602344
74978 22 18410011043967442452
81228 2 18339359661003511792

> <PUBCHEM_SHAPE_MULTIPOLES>
293.82
4.85
2.74
0.92
2.43
0.49
0
-1.08
0
-1.2
0
-0.17
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.798

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046308: 2-methyl-3,4,6-trinitrophenol

Structure for CHEM046308: 2-methyl-3,4,6-trinitrophenol