ContaminantDB: Showing structure for CHEM046349: 2,5-dimethyl-4-nitrophenol

282110
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
    3.2133   -0.8802   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.8163    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0450   -0.2953   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.5950    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4314   -1.1407    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    0.8348   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    1.1939   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.5121   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -1.4999    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -2.2232    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    1.9051    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    2.2502   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -2.5464    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -3.2084    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -2.2108    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -2.2109   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    1.8332    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.8332   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    2.9058    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.1034   -0.0003 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  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  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>
282110

> <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 0.13
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>
12

> <PUBCHEM_CONFORMER_ID>
00044DFE00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5492

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18266754643271393160
13380535 76 18339075016346191762
14325111 11 18410856568356623521
16945 1 18410855421579139558
193761 8 18338516472981788834
19973954 147 18338236084536735118
20511035 2 18272080634862990558
21040471 1 18410856563977006848
21501502 16 18339641269008235350
2334 1 18266460004214755942
23402655 69 17979900637215301789
23552423 10 18189333631581940582
23559900 14 18270972254913823254
241688 4 17404028015667237802
2748010 2 18338801237877087606
5084963 1 18201998798436879649
528886 8 18266734671573292105

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.11
2.2
0.58
0.16
0.1
0
-0.77
0
-0.24
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.435

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046349: 2,5-dimethyl-4-nitrophenol

Structure for CHEM046349: 2,5-dimethyl-4-nitrophenol