ContaminantDB: Showing structure for CHEM046319: 5-methyl-2-nitrophenol

12788
  -OEChem-10111915073D

18 18  0     0  0  0  0  0  0999 V2000
    0.7217   -2.1575   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    1.4618   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    0.3293   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    0.2429    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -0.9971    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.3496    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.4162    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.0384   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.0328    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.2707    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.4008    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.8470   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.0049    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    0.9111   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -2.0118   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
12788

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
18 0.45
2 -0.52
3 -0.52
4 0.91
5 -0.14
6 0.13
7 -0.15
8 0.08
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>
11

> <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>
000031F400000001

> <PUBCHEM_MMFF94_ENERGY>
35.1374

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408044030782361617
12032990 46 18410019835934445315
12897270 3 18409729534657328277
14325111 11 18410856581362740773
16945 1 18410856516848411139
193761 8 17834113039801502049
21040471 1 18338797939315706948
23235685 24 18409162238302569801
23402655 69 18195508335114352997
23463225 33 18335417933166157674
23552423 10 18263649459046591391
2748010 2 18194123138402217775
369184 2 18412261757043644985
5084963 1 18201438047490967568
528886 8 18339356465431682065

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.18
1.73
0.58
0.77
0.28
0
-0.43
0
-0.5
0
0.08
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.648

> <PUBCHEM_SHAPE_VOLUME>
115.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046319: 5-methyl-2-nitrophenol

Structure for CHEM046319: 5-methyl-2-nitrophenol