ContaminantDB: Showing structure for CHEM006462: O-METHOXYBENZALDEHYDE

8658
  -OEChem-09042105383D

18 18  0     0  0  0  0  0  0999 V2000
   -1.1766   -1.5899   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.2013   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -0.3340    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.1396    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    1.1539    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    2.0585   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    2.2529   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.2730    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.6927   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.6929   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    1.3291    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    2.9151   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    3.2601   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -2.2710    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -1.2676   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -1.2679    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -2.7600   -0.0006 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  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  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  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>
8658

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
2
4
1
6

> <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>
000021D200000005

> <PUBCHEM_MMFF94_ENERGY>
34.3625

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17545880894112585167
12716758 59 17908706120712232054
161256 15 18267307710251982325
16945 1 18194401087237217056
18185500 45 18053103109897216671
193761 8 18410574015280038917
20645477 70 17978502358977840919
20871998 184 18201154339179034766
20871998 22 18341905116121127726
21040471 1 17762056536685085410
23552423 10 18261116317431700316
241688 4 18409448076702277017
2748010 2 18411412933998326325

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.97
2.57
0.6
0.46
0.82
0
-2.1
0
-0.17
0
0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.753

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006462: O-METHOXYBENZALDEHYDE

Structure for CHEM006462: O-METHOXYBENZALDEHYDE