ContaminantDB: Showing structure for CHEM015477: Benzene, 1-methoxy-2-nitro-

7048
  -OEChem-10091910533D

18 18  0     0  0  0  0  0  0999 V2000
   -0.2490   -1.8722   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.9073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1277   -1.2018    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.0207    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.5389    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.4151   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.1344    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.7734   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.2238    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.1777   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -2.7706   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.8150    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    2.5467   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    1.5400    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    3.2352   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -2.6728   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.6729    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -3.7859   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  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  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
7048

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.52
3 -0.52
4 0.91
5 0.08
6 0.13
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 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>
00001B8800000003

> <PUBCHEM_MMFF94_ENERGY>
43.4835

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.476

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978226058807947981
16945 1 18338516451269744421
18185500 45 18121502624391198046
193761 8 17906453582158923109
20871998 184 18200880706786102902
21040471 1 18410575041861241920
23552423 10 17689719653877495813
241688 4 18049722124574173969
2748010 2 18337394816386609725
5084963 1 17986665970086875032
66348 1 18193277390537717091

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
2.9
2.77
0.58
1.57
1.29
0
-0.34
0
-1.23
0
-0.06
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.723

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015477: Benzene, 1-methoxy-2-nitro-

Structure for CHEM015477: Benzene, 1-methoxy-2-nitro-