ContaminantDB: Showing structure for CHEM046330: 2,3-dimethyl-5-nitrophenol

20436214
  -OEChem-10111915063D

21 21  0     0  0  0  0  0  0999 V2000
   -1.6654    2.4270    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -1.1248    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1034    1.0703   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -0.0201    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.1865    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    1.2293    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.2128    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.0534   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.1609   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.1596    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.4448    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    1.0664   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -0.4484   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.5718    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -2.5731   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -3.3417    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    3.1460    0.0002 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  9  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  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  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>
20436214

> <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 -0.15
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>
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>
9

> <PUBCHEM_CONFORMER_ID>
0137D4F600000001

> <PUBCHEM_MMFF94_ENERGY>
35.5044

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18409455820940027859
12716758 59 18340202999196128554
13024252 1 15068343397560688309
13380535 76 17976536118390149889
14325111 11 18338517439244065312
16945 1 18410856555387039783
193761 8 17113817955754870146
20510252 161 18272087145559015297
20588541 1 18342744022197294535
20871998 184 18201443639633618527
21040471 1 18266741281396059200
2334 1 17978228588606995107
23402539 116 18342443825521308111
23402655 69 18123450706674618605
23552423 10 18116715316509650574
23559900 14 18342173384927555648
2748010 2 18123747827303882775
369184 2 18411698789973541090
5084963 1 18130221553983474017
528886 8 18339919415416888299

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.26
2.22
0.58
2.21
0.06
0
0.23
0
-1.1
0
-0.06
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.848

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046330: 2,3-dimethyl-5-nitrophenol

Structure for CHEM046330: 2,3-dimethyl-5-nitrophenol