ContaminantDB: Showing structure for CHEM046347: 2,6-dimethyl-3-nitrophenol

81476
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
   -2.1320    1.7944   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -1.2551   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7973    0.9336   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -0.2075   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0508    0.8184   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.5839   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    0.6852   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -0.3176    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -1.5867    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    2.1859    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.7468    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -2.7157    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.4960    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.3748   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    2.9712    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    2.3727    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.2940    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.2944   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -1.8035    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.5573   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
81476

> <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 0.15
14 0.15
2 -0.52
21 0.45
3 -0.52
4 0.91
5 -0.14
6 -0.14
7 0.08
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>
3

> <PUBCHEM_CONFORMER_ID>
00013E4400000001

> <PUBCHEM_MMFF94_ENERGY>
44.7628

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458900255030663
11206711 2 18408882923778740613
11471102 20 18410005564042808079
12032990 46 18410863139588190031
12423570 1 17245814228238559381
12524768 44 18120929770369773257
14325111 11 18410575063235812640
16945 1 18338516472739039815
193761 8 17401767917945113863
21040471 1 18338798892608516608
2334 1 18410855434363639268
23402539 116 18271511044500038599
23402655 69 18267848516514705405
23463225 33 18336264535681813834
23552423 10 17974850880138264231
23559900 14 18198905808858977966
241688 4 18338234864613204992
2748010 2 18339359656407760181
369184 2 18342455945602609866
5084963 1 18202282524071515899
528886 8 18267016150813295569

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.11
2.09
0.58
0.08
0.56
0
-0.66
0
0.1
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.413

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046347: 2,6-dimethyl-3-nitrophenol

Structure for CHEM046347: 2,6-dimethyl-3-nitrophenol