ContaminantDB: Showing structure for CHEM046277: 2,3,6-trimethyl-4-nitrophenol

13331247
  -OEChem-10111915043D

24 24  0     0  0  0  0  0  0999 V2000
    3.1821   -0.1375   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.6149   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0957   -0.5646   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    0.4526    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.9905    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.1322    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    1.2714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -0.0011   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.2821    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.4131    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.2087    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.4937   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    2.4942    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    2.4151    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -3.1488    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.2675    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -2.2681   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -3.0503   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -2.4642   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -3.0505    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    2.5241    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.5244   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    3.4108    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.7251   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
13331247

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.15
2 -0.52
24 0.45
3 -0.52
4 0.91
5 -0.14
6 -0.14
7 -0.14
8 0.08
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00CB6B2F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8899

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338796689364237732
11471102 20 18193553359915337877
12423570 1 18264188288500523904
13140716 1 18338797943621243704
13380535 21 18122358018752394880
13380535 76 18265608956270967314
14325111 11 18338799017384484549
16945 1 18410855460191517286
17990270 104 18337953385441786075
193761 8 18338799047343630662
20510252 161 17694508439222947512
20588541 1 18409170969986893894
21040471 1 18338797926256933124
21501502 16 18195244640188696214
2334 1 18050287269308565700
23402655 69 18196637507506752165
23463225 33 18335134242376777402
23552423 10 18410011061062870183
23559900 14 18342750620258773652
241688 4 17762621689993692186
2748010 2 18193841676389452374
5084963 1 18202284731521117249
528886 8 18339355258398204817
53812653 166 18341608183693911680
63268167 104 18267587914034366073
7364860 26 18342176661343998302

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
3.92
2.72
0.59
1.16
0.5
0
-1.03
0
-0.74
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.591

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046277: 2,3,6-trimethyl-4-nitrophenol

Structure for CHEM046277: 2,3,6-trimethyl-4-nitrophenol