ContaminantDB: Showing structure for CHEM046289: 4-methyl-2,3-dinitrophenol

50098
  -OEChem-10111915053D

20 20  0     0  0  0  0  0  0999 V2000
   -2.7153    1.3276    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.8360   -1.0980 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6471   -1.8368    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -1.6927   -1.0984 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.6947    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.3063    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.1890   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4333    1.1302    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -0.0489    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0073    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    2.3652   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    1.2425    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    2.4214   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    1.1101   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    3.2939   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    3.3909   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.6018    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.6059   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    2.1218    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.2645    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  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
 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
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
50098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.13
11 -0.15
12 0.08
13 -0.15
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 4 acceptor
1 4 anion
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>
4

> <PUBCHEM_CONFORMER_ID>
0000C3B200000001

> <PUBCHEM_MMFF94_ENERGY>
48.3454

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18192993935570910716
12423570 1 11742464849660972784
12524768 44 18341334370717232917
13380535 21 18339099119428499720
13380535 76 18410566279996167244
16945 1 17329992906848640196
193761 8 18410575063272930788
20588541 1 18410577275128633045
20645476 183 17246988145579220750
21501502 16 18410848854473735296
2334 1 18410575110512146906
23419403 2 16683926222275982309
23552423 10 18334016111675461068
23559900 14 16543268672628415582
2748010 2 18411987948530667422
5084963 1 17699573850589627440
66348 1 18194407692791520704

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
3.17
2.84
0.85
0.19
0.18
0
-0.1
0
0.02
0
-0.12
-0.47
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.729

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046289: 4-methyl-2,3-dinitrophenol

Structure for CHEM046289: 4-methyl-2,3-dinitrophenol