ContaminantDB: Showing structure for CHEM046324: 4,5-dimethyl-2-nitrophenol

349117
  -OEChem-10111915073D

21 21  0     0  0  0  0  0  0999 V2000
    1.3528   -2.1532   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.7607   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.3637    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.5456    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.8592   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -0.4807   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    1.1932   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.1872   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -1.4865    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.1526    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    1.9530    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -0.8622    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    2.2440   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.5339    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    1.8953    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    2.9440   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.8923   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.9499    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -0.4761    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.4767   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -1.8392   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
349117

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.08
11 0.14
12 0.14
13 0.15
14 0.15
2 -0.52
21 0.45
3 -0.52
4 0.91
5 -0.14
6 -0.14
7 -0.15
8 0.13
9 -0.15

> <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>
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>
000553BD00000001

> <PUBCHEM_MMFF94_ENERGY>
39.1969

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410292519118265821
12423570 1 7761648667566641145
12897270 3 18410291432333121615
13380535 21 18267034859864916589
13380535 76 18338511916126891919
14325111 11 18410855468776417472
16945 1 18410856602805857287
17990270 104 18267021665493612522
193761 8 18266458698629061511
19973954 147 18339080376359791169
21040471 1 18410573959397536580
21501502 16 18337670798226690779
2334 1 18410573942507811235
23402655 69 18197199379628993613
23463225 33 18334853901012807594
23552423 10 18335141938499300759
23559900 14 18272097055293005900
2748010 2 18338518517417837959
369184 2 18342738563051131777
5084963 1 18202004356056034368
528886 8 18338792295607490793
53812653 166 18271239430704858032

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.31
2.09
0.58
0.26
0.06
0
0.55
0
-0.13
0
-0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.862

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046324: 4,5-dimethyl-2-nitrophenol

Structure for CHEM046324: 4,5-dimethyl-2-nitrophenol