ContaminantDB: Showing structure for CHEM017664: 1-Chloro-2-methyl-3-nitrobenzene

6740
  -OEChem-10091912463D

17 17  0     0  0  0  0  0  0999 V2000
   -3.0392    1.3273    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -0.7164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2590    1.3799    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.1520    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.6556    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.2703    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.2151   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    2.1220   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -1.1513   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -2.0772   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.3902    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    2.7597   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    2.4213    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    2.4200   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -1.5113   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -3.1411   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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>
6740

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 -0.15
12 0.15
16 0.15
17 0.15
2 -0.52
3 -0.52
4 0.91
5 -0.14
6 0.13
7 0.18
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 10 11 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>
00001A5400000001

> <PUBCHEM_MMFF94_ENERGY>
41.9843

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18266175213660371895
12423570 1 16525513243117677479
13380535 76 18338795598732896287
14325111 11 18410573993762569185
16945 1 18266458706912976039
193761 8 18050567649163717317
19973954 147 18266178529011159500
21040471 1 18410573980993692355
23235685 24 18338792304281782285
2334 1 18338799034326652104
23402655 69 18051676769377679277
23552423 10 18188771781145382838
23559900 14 18343025468005844870
241688 4 16537639164012676211
2748010 2 18411420647780662951
369184 2 18341049721780873914
5084963 1 18058451074457162843
528886 8 18339073792196032081
66348 1 18338517413379088705

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
3.61
2.25
0.6
0.41
0.11
0
-0.9
0
-0.4
0
-0.08
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.028

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017664: 1-Chloro-2-methyl-3-nitrobenzene

Structure for CHEM017664: 1-Chloro-2-methyl-3-nitrobenzene