ContaminantDB: Showing structure for CHEM046318: 3-methyl-2,4,6-trinitrophenol

11772
  -OEChem-10111915063D

22 22  0     0  0  0  0  0  0999 V2000
    2.3611   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -3.2379    0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0162   -3.2923   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.9086    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.0621   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    2.7665    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5427    0.8503    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -2.6624    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3748    1.6580    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4784    1.5129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.5058   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -1.2377   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    0.8885   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.5754   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.8189   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.5509   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.2152    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    2.6379   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.9303   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -1.7038    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.7959   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -0.7876   -0.4406 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 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  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>
11772

> <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 0.08
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>
21

> <PUBCHEM_CONFORMER_ID>
00002DFC00000001

> <PUBCHEM_MMFF94_ENERGY>
96.4113

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338235938413044629
10411042 1 17329711436704973510
10967382 1 17618222806274234693
13140716 1 18338516343890021393
13380535 76 18410570682326894757
14648413 74 18192716635518332097
16945 1 18194402422813712615
193761 8 18410855421574053191
19591789 44 18410865360054484139
19868273 325 17544754989799992246
20510252 161 18199190770183295993
20645477 70 18118678821577213381
20871998 184 17767976689414676446
21029758 11 17331956634810819247
21501502 16 18410289207350184105
2334 1 18410856581135822505
23402539 116 17983287415884308727
23526114 1 17762054341930527477
23557571 272 17549842409060048452
23559900 14 18271814553856755644
241688 4 16825870660876337795
2748010 2 18409736153038342669
3071541 12 18051415058843042356
352729 6 18338516451248353089
54173680 148 17977384163671854794
7364860 26 18123187905218041525
81228 2 17906737255768207200

> <PUBCHEM_SHAPE_MULTIPOLES>
293.82
4.25
3.77
0.56
1.3
1.46
0
-2.3
0
-0.98
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.262

> <PUBCHEM_SHAPE_VOLUME>
161.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046318: 3-methyl-2,4,6-trinitrophenol

Structure for CHEM046318: 3-methyl-2,4,6-trinitrophenol