ContaminantDB: Showing structure for CHEM046345: 2,3-dimethyl-4-nitrophenol

13331245
  -OEChem-10111915073D

21 21  0     0  0  0  0  0  0999 V2000
    3.2611    0.8056    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    1.2090    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7756   -0.9762   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.1743    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.8099   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.6504   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.3104   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    0.6296   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -2.1867   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.5902   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.8457    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    1.7498   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.9847   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -2.3745    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -2.3747   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    2.4881   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -2.4523   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -1.5786    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -2.4516    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    2.7527   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.7582    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
13331245

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.14
12 -0.15
16 0.15
2 -0.52
20 0.15
21 0.45
3 -0.52
4 0.91
5 -0.14
6 -0.14
7 0.13
8 0.08
9 0.14

> <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 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00CB6B2D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.2294

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797801686829927
11471102 20 18337950074491642221
12423570 1 16526689187978210812
12524768 44 18341055137861358222
13380535 76 18338230569973144682
14325111 11 18410575080436806817
16945 1 18266459986792098756
193761 8 17329711436303702592
20588541 1 18410295843385879796
21040471 1 18338797921998778660
23235685 24 18410849992904085664
2334 1 18410575067493785219
23402655 69 18268696252616884525
23463225 33 18334851719438388128
23552423 10 18334017155257457942
241688 4 18121783820437783800
2748010 2 18337953389625782246
5084963 1 17986386694270686970
528886 8 18411131424772777033
53812653 166 18343016726766501456
63268167 104 18413110532817872049

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.91
2.19
0.58
0.8
0.5
0
-0.3
0
-0.32
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.742

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046345: 2,3-dimethyl-4-nitrophenol

Structure for CHEM046345: 2,3-dimethyl-4-nitrophenol