ContaminantDB: Showing structure for CHEM046358: 2,5-dimethyl-3-nitrophenol

18981523
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
   -1.7627    2.4532   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.6018   -1.0976 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.6032    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.5084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1500    1.0060    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.2868   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.1944   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    1.1986    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -1.3869   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    0.0983    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    2.1960    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -2.3706   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -2.3964    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    0.2463    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    2.1927   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    3.1493    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    2.1889    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.6672    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -2.1410   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -3.2234   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    2.3884   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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>
18981523

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <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 0.13
7 -0.14
8 0.08
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>
9

> <PUBCHEM_CONFORMER_ID>
0121A29300000001

> <PUBCHEM_MMFF94_ENERGY>
36.8259

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408881802771209869
12423570 1 18269857366258661419
12524768 44 18125163989574751967
12716758 59 18197218044596512246
14128692 85 18338810029537862606
161256 15 18124321754998735252
16945 1 18410856529838814567
193761 8 18338517559624683265
20645477 70 17835800077640118551
20871998 184 18273213105669155455
20871998 22 18269563908133595926
21040471 1 18122624946542797317
21501502 16 18338518667557239273
22802520 49 17914348883057995854
2334 1 18122343746866019243
23552423 10 18116434945265688485
23559900 14 17983579607738599718
2748010 2 18266735977475348215
5084963 1 18059862778509501355
81228 2 18411698768725584091

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.54
2.49
0.74
0.16
1.32
0
-1.91
0
-0.55
0
0.37
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.755

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046358: 2,5-dimethyl-3-nitrophenol

Structure for CHEM046358: 2,5-dimethyl-3-nitrophenol