ContaminantDB: Showing structure for CHEM046302: 4-methyl-3,5-dinitrophenol

46156
  -OEChem-10111915053D

20 20  0     0  0  0  0  0  0999 V2000
    0.0001    3.4429   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -0.0295   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5138   -0.0296   -0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4531   -1.9514   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.9515    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.6980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4535   -0.6980   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7080    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0105    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0105    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.3844    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.3844    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0818    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2066    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.9530    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    1.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -2.5686    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -2.8007    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.6032   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    3.7599   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  4   2  -1   3  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
46156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.13
11 -0.15
12 -0.15
13 0.08
14 0.14
15 0.15
16 0.15
2 -0.52
20 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000B44C00000001

> <PUBCHEM_MMFF94_ENERGY>
73.1386

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856568282543143
12423570 1 12002826334191296292
13380535 76 17403164907444543892
14648413 74 18047752882200820145
16945 1 18410575084663085415
17990270 104 18193272120787002811
193761 8 17689997830087305379
20510252 161 18198901418700443848
20645477 70 17904188579959057759
20871998 184 18128814149188137132
21501502 16 17978511936300430994
2334 1 18410856594005082020
23402539 116 18342444950897970894
23463225 33 18409450258561526230
23552423 10 18050568740074757167
23559900 14 18269269076805263006
241688 4 18410856529575259265
2748010 2 18411130342335633764
3071541 12 18122911090318335437
3071541 158 18260826050699516341
528886 8 18411695487154441499
7364860 26 18052820543914605193
81228 2 18265060119601387736

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
3.98
2.9
0.57
0
1.52
0
-1.75
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.964

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046302: 4-methyl-3,5-dinitrophenol

Structure for CHEM046302: 4-methyl-3,5-dinitrophenol