ContaminantDB: Showing structure for CHEM017063: 1,3-Dimethyl-4-nitrobenzene

6991
  -OEChem-10091912093D

20 20  0     0  0  0  0  0  0999 V2000
    2.5818    1.4951   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7385   -0.6945    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.3571   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0066   -0.9886    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.1038    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    0.2555    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    1.3480    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    1.4238    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -2.2590   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    0.0232   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -2.0310   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    2.2653   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.4119   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -2.3710   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -2.3712    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -3.1245   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -0.8487    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    0.9067    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -0.0520   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6991

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.52
10 0.14
11 0.14
12 0.15
13 0.15
14 0.15
2 -0.52
3 0.91
4 -0.14
5 -0.14
6 0.13
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001B4F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.6919

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408044030777067377
12032990 46 18410019835929183555
12423570 1 11634025945142873831
12897270 3 18409729534646746293
13380535 76 18409164424383200123
14325111 11 18410856581357453029
161256 15 18267028254004839943
16945 1 18338517443491390951
193761 8 17834395622853407813
19973954 147 18122907534111255425
20201158 50 18335983078037888195
20645476 183 17750813222958836254
20645477 70 18339918196369135815
21040471 1 18338799047448885344
21501502 16 18122063104970552249
23235685 24 18409162242571143849
23402655 69 18196072384579402045
23463225 33 18335136462505552290
23552423 10 18263649450519966815
241688 4 17545321873890839442
2748010 2 18194124233582000447
369184 2 18411980282066927833
5084963 1 18201719522488731768
528886 8 18339356465426446283

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.13
1.88
0.59
1.08
0.45
0
-0.48
0
-0.7
0
0.07
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.142

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017063: 1,3-Dimethyl-4-nitrobenzene

Structure for CHEM017063: 1,3-Dimethyl-4-nitrobenzene