ContaminantDB: Showing structure for CHEM046340: 2,3-dimethyl-4,6-dinitrophenol

85818526
  -OEChem-10111915073D

23 23  0     0  0  0  0  0  0999 V2000
    2.3781    1.6796   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -1.4983    1.0970 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.4990   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.4358   -1.0979 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.4355    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.1815   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.9589    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.6675    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.4360    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.9812    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -0.4136    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.1221    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    1.7015    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    3.1634   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.2107    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    2.0885   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.0924    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    2.5372    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    3.5410    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    3.5926   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    3.5533   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    1.0782    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  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
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
85818526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.13
11 0.08
12 0.13
13 -0.15
14 0.14
15 0.14
16 0.15
2 -0.52
23 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
051D7C9E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0643

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17978510059236140353
13140716 1 18410573946502293529
13538477 17 18043255630624874610
14817 1 14858291686714863436
161256 15 18339932618183305380
16945 1 18122343475919284096
17990270 104 18411135882848564377
193761 8 18410575097601306469
20510252 161 17695620762938627592
20588541 1 18053669070606868773
20645476 183 17317916566897597782
20645477 70 18051123993864171823
20871998 184 18200031724869179127
20871998 22 18341338841999967902
21501502 16 18410572889950926741
2334 1 18410293644056902993
23388829 49 18054213590787239516
23402539 116 17981023237959058637
23419403 2 17401986510105411120
23552423 10 18260834812443109004
23559900 14 18053946148502939350
241688 4 18410292480126092857
2748010 2 18411695491307029413
3071541 236 17901657172766688000
6338986 31 18268972297984682391
7364860 26 18198626738035142296
81228 2 18194681462554652576

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.39
2.79
0.83
0.68
1.75
0
-2.52
0
-0.51
0
0.02
-0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.832

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046340: 2,3-dimethyl-4,6-dinitrophenol

Structure for CHEM046340: 2,3-dimethyl-4,6-dinitrophenol