ContaminantDB: Showing structure for CHEM046333: 2,3-dimethyl-6-nitrophenol

13331243
  -OEChem-10111915063D

21 21  0     0  0  0  0  0  0999 V2000
   -0.5864    2.0734   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.1963    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7865    0.9884    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.1632   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3395    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -0.6167    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.8194   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.3024   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.5813   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    1.8670    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.8123    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -2.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -2.4797   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.8693   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.8109   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    1.8790    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -0.3732   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.3618    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -1.8747    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    2.0646   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  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
 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>
13331243

> <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 0.08
8 0.13
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>
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>
00CB6B2B00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9596

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336549292029200932
12032990 46 18410581694697355938
12423570 1 13792173919702984862
12897270 3 18410011000859449047
13380535 76 18194396934314987314
14325111 11 18410575127660348065
16945 1 18338797797471094342
193761 8 17257653318390547330
20201158 50 18337388240786482671
21040471 1 18194682789936780740
2334 1 18266741461789901934
23402655 69 18124015859682323693
23463225 33 18408602569661873690
23552423 10 18334577940468110847
241688 4 17762342409824540434
2748010 2 18338234980608814374
5084963 1 18202283584965380778
528886 8 18339355275641500939
53812653 166 18269829835681681456
63268167 104 18342181110661104873
7364860 26 18271526511241630632

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.2
2.06
0.58
0.76
0.44
0
-0.38
0
-0.38
0
-0.08
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.695

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046333: 2,3-dimethyl-6-nitrophenol

Structure for CHEM046333: 2,3-dimethyl-6-nitrophenol