ContaminantDB: Showing structure for CHEM046291: 4-methyl-2,5-dinitrophenol

13765585
  -OEChem-10111915053D

20 20  0     0  0  0  0  0  0999 V2000
   -1.6521    2.2189   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    1.5549   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.6182    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -1.5353    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5490    0.6389    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.3825    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7973   -0.3645   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.1047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    0.1811    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -1.2794   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.1682   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    1.1177    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.2924    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.3159   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.2899   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    2.3080    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -2.3853    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -3.2283   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -2.3842   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    2.0048   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
13765585

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.13
12 0.08
13 -0.15
14 0.14
15 0.15
16 0.15
2 -0.52
20 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00D20BD100000001

> <PUBCHEM_MMFF94_ENERGY>
55.5892

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337111266819265250
10608611 8 18337668620420075260
10967382 1 18410574002389375079
11132069 177 18412257354712638352
11471102 20 18410568496425970085
11806522 49 18196085775633166343
12032990 46 18338524135008473979
12897270 3 18410573976561516583
13380535 21 18196382424212122016
13380535 76 18409165515246845058
14325111 11 18410856594052346912
14576447 43 18057021705579194559
15442244 35 17979355261491945618
15536298 74 18271524187543023670
16945 1 18410575088979177702
17990270 104 18195808457952663438
193761 8 18050567339619948006
19973954 147 18267303123316437966
20201158 50 18408039611113418451
20645476 183 17679318604855084566
20645477 70 18340200787726236975
21501502 16 18266741268484725146
2334 1 17762337315660835782
23402539 116 18341321280020853334
23402655 69 18268695153226407165
23463225 33 18335699416949048226
23552423 10 18262521364400969426
25610 137 18409733997123041489
2748010 2 18194401095674047646
3312278 4 18410857672468881499
528886 8 18339356469542111003
53812653 166 18343297084856451880
7364860 26 18270399369894223086
8809292 202 18260272961985744819

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
5.16
2.13
0.57
0.42
0.15
0
-0.04
0
-0.23
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.665

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046291: 4-methyl-2,5-dinitrophenol

Structure for CHEM046291: 4-methyl-2,5-dinitrophenol