ContaminantDB: Showing structure for CHEM006463: P-METHOXYBENZALDEHYDE

31244
  -OEChem-09042102183D

18 18  0     0  0  0  0  0  0999 V2000
   -2.7719   -0.2845   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    0.8715   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.2580    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.2036   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -1.4521    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.9633    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.4249   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.1753    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -2.4065    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    1.9273    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -2.3639   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    1.9532    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -1.1516    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    1.5445   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    1.5444    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    0.7634   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31244

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.57
3 0.08
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 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>
00007A0C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.4918

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260831475184883221
11062470 55 18410573980941094245
13380535 76 18410572877113634019
14325111 11 18410856559639796064
16945 1 18410573989446483398
193761 8 17618223252898066465
20871998 184 18128824237977190327
21040471 1 18410574015295531875
23235685 24 18410569582809992229
23402655 69 18268695127435653765
23552423 10 17972315385203184638
2748010 2 18123468555429162581
29004967 10 18114471080164957227
369184 2 16370998633432050778
528886 8 18411412916918690435
53812653 166 18342171172064681384

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.83
1.41
0.6
0.28
0.27
0
-1.63
0
0.04
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.962

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006463: P-METHOXYBENZALDEHYDE

Structure for CHEM006463: P-METHOXYBENZALDEHYDE