ContaminantDB: Showing structure for CHEM046357: 2,4-dimethyl-5-nitrophenol

20588815
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
    2.4071    1.9245    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.6555   -1.0968 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.6569    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.5151    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.1472   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.4219   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    0.1833   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.4499   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.9087   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.2112   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -2.2718    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -0.7645    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -2.4868    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    2.2493   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.2311    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.2294   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -3.2486   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -0.3487   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.3650    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.8470   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.7741    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
20588815

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <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 0.13
8 -0.15
9 0.08

> <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>
013A290F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.1188

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17977948213020573932
12423570 1 12893914043731422835
12932764 1 17894910732769745466
13380535 21 18265347268493406428
14325111 11 18410574011116628609
14911166 2 18338516344232984158
14993402 34 18339357457643175358
16945 1 18338517439333599686
17844478 74 17894926104594997289
193761 8 18194402418819542598
19973954 147 18267022941262143886
21040471 1 18410855494582884676
21501502 16 18266742557270475414
23235685 24 18341610369737228690
2334 1 18194401315039282318
23402655 69 17978208488804323909
23552423 10 18189053264806973630
23559900 14 18342188769843133038
241688 4 17476367097603701530
2748010 2 18339081622027037598
5084963 1 18130212770917843289
528886 8 18339919320716598235
63268167 104 18268424642356703715
68250623 7 18266182905883754826

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.21
1.96
0.74
0.36
0.5
0
-0.61
0
0.08
0
-0.41
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.619

> <PUBCHEM_SHAPE_VOLUME>
128.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046357: 2,4-dimethyl-5-nitrophenol

Structure for CHEM046357: 2,4-dimethyl-5-nitrophenol