ContaminantDB: Showing structure for CHEM010818: 1,4-dichloro-2-methoxybenzene

16125
  -OEChem-10091912213D

16 16  0     0  0  0  0  0  0999 V2000
   -2.3517   -1.8545   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.9254   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.1085   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.3258    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -1.0659    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    0.9419    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.1660   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -1.8417    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.2257   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    2.5203   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    2.0180    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -2.9274   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.8428   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    2.8586   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    2.8585    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    2.9840   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16125

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.18
3 -0.36
4 0.08
5 0.18
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003EFD00000003

> <PUBCHEM_MMFF94_ENERGY>
30.8783

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688871934707538869
11206711 2 18338799025810590492
12423570 1 15303121763415942422
13380535 21 18269007417989887606
13380535 76 18267575827985838950
13380536 305 17763751987741473221
16945 1 18410855447253919846
193761 8 18338516318189152710
20871998 184 18272374229857680550
21040471 1 18194683670225676384
21501502 16 18410571743358143562
23402539 116 18127119999443997830
23552423 10 18261112946157069198
241688 4 17908138029355780250
2748010 2 18411704248951022366
5084963 1 18130232678291707466
68250623 7 18335700494886048122

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.61
2.52
0.62
1.85
1.01
0
0.07
0
-1.58
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.136

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010818: 1,4-dichloro-2-methoxybenzene

Structure for CHEM010818: 1,4-dichloro-2-methoxybenzene