ContaminantDB: Showing structure for CHEM046325: 3,4-dimethyl-5-nitrophenol

24729467
  -OEChem-10111915073D

21 21  0     0  0  0  0  0  0999 V2000
   -2.2746   -2.4148   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -0.4719   -1.0971 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.4736    1.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.4115    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0926    0.9946   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    1.1106    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.2672   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -0.0352    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.4132   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    2.2298    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -1.2970    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    2.4494   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.0435   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.3983   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.6784    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.0535   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    2.9655   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    3.0760    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    2.9554   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    2.3642    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -3.1989   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 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>
24729467

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.14
11 0.08
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 -0.15

> <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 11 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>
0179577B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.222

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409444752766907141
12423570 1 18269295524417280563
12524768 44 18053387879092867807
12716758 59 18197219152708559158
14128692 85 18266470973423937164
161256 15 18124041388107788692
16945 1 18410856538418167175
193761 8 18338517572509604645
20645476 183 17897748473433620710
20645477 70 17619344755371438871
20871998 184 18273214213797039615
21040471 1 18194683652982536165
21501502 16 18338799047296242393
22802520 49 17914348887337073934
2334 1 18050286165702456683
23552423 10 18044377359801916365
23559900 14 18055918693943546542
2748010 2 18194960970810667087
5084963 1 18131637780863196043
81228 2 18411417310934010867

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.42
2.55
0.74
1.59
0.45
0
-0.48
0
-1.68
0
0.41
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.062

> <PUBCHEM_SHAPE_VOLUME>
129.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046325: 3,4-dimethyl-5-nitrophenol

Structure for CHEM046325: 3,4-dimethyl-5-nitrophenol