ContaminantDB: Showing structure for CHEM017130: 4-Methyl-3-nitrobenzoic acid

7319
  -OEChem-10091912133D

20 20  0     0  0  0  0  0  0999 V2000
   -3.6851    0.4856    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -2.3144    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.5847   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -1.6764   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.0766    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1926    1.1835   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.2009   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.0961   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.7447   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    2.0241   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.4804   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    1.7981    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -0.4702   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    3.1050   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    2.1711   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    1.5571    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    1.5579   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    2.8934    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.0935    0.0016 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  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.15
11 -0.15
12 0.14
13 0.63
14 0.15
15 0.15
16 0.15
2 -0.52
20 0.5
3 -0.52
4 -0.57
5 0.91
6 -0.14
7 0.13
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
3 1 4 13 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001C9700000001

> <PUBCHEM_MMFF94_ENERGY>
47.4004

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.662

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573963761030183
11471102 20 18410288142451723333
12932764 1 17385994062361301091
13380535 76 18118962726945932666
14128692 85 18411142415625722924
14251717 144 18267297806126028047
14325111 11 18338516460049537601
15219456 202 18335133215615940493
15536298 74 18272090526141193520
161256 15 18409727348566720196
16945 1 18338517413379257540
17990270 104 18336263556434272355
19021347 11 18266457804985648708
193761 8 18266458711324481572
20201158 50 18408321073010054939
20645477 70 18412541037846241527
20871998 184 17985540048842365710
20871998 22 18270688549783637638
21501502 16 18411141307503314841
21501925 9 18339067285146589811
2334 1 18338517559555637283
23402655 69 18341317964949893685
23463225 33 18411138021742193389
23552423 10 18334860519299012797
23559900 14 18051969230806619598
2748010 2 18410288099317505493
528886 8 18267017452209673632
53812653 166 18127689537713954712
63268167 104 18340209682318397457
7364860 26 18342738533308269984
8809292 202 18259990383165476827

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
4.87
2.18
0.58
1.9
0.15
0
1.03
0
-0.98
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.822

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017130: 4-Methyl-3-nitrobenzoic acid

Structure for CHEM017130: 4-Methyl-3-nitrobenzoic acid