ContaminantDB: Showing structure for CHEM044012: 4-Chlor-3-nitrotoluol

6976
  -OEChem-10101915263D

17 17  0     0  0  0  0  0  0999 V2000
    1.7747   -2.1608    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    2.1541   -0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7598    0.2161    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.9013   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9574    0.3854    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.0050    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.2327    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.0068   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.7791   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    1.2114    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.0922    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.5023    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.8628   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    2.0907   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    0.6464   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    1.5441    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6976

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
2 -0.52
3 -0.52
4 0.91
5 -0.14
6 -0.15
7 0.13
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
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>
00001B4000000001

> <PUBCHEM_MMFF94_ENERGY>
37.7869

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12173894392048938427
13380535 21 18336844029875568091
13380535 76 18410287017138701555
14325111 11 18410575131950196513
16945 1 18410856594110440647
193761 8 18410856594237378983
21040471 1 18410855494630357441
21501502 16 18410290311320679799
23552423 10 18336266824725296342
23559900 14 18271257084239049052
241688 4 17043736712556700139
2748010 2 18194122047390873340
5084963 1 18058174014537890986
528862 383 18262795155681142259
528886 8 18411132511314937987
53812653 166 18341890779583240064
63268167 104 18339365145507872289

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
3.82
2.24
0.6
1.14
0.07
0
-0.76
0
-1.01
0
0.04
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.671

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044012: 4-Chlor-3-nitrotoluol

Structure for CHEM044012: 4-Chlor-3-nitrotoluol