ContaminantDB: Showing structure for CHEM056351: 2-(4-Methoxyphenyl)acetaldehyde oxime

5397262
  -OEChem-09162614413D

23 23  0     0  0  0  0  0  0999 V2000
    3.4473   -0.4749   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526   -0.4208    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.7627    0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.0381   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.1320    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -1.2279   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.3063   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    0.2184   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    0.9597    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.4001   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.5589   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.6855    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    2.1258    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -2.0941   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.8504    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -2.3883   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.3889   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    2.1227    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    2.1517   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    1.1069    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    1.4276   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    0.3682    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -1.2404    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5397262

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.06
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.34
23 0.4
3 -0.51
4 0.09
5 -0.15
6 -0.15
7 0.08
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 anion
1 3 acceptor
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00525B0E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8496

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343023293771288846
10608611 8 18337667525229853525
11062470 55 17603586326581340714
12032990 46 18341337703949588158
12932764 1 16200138855560062665
14325111 11 18410572860128566916
15219456 202 18339080376365176527
16945 1 18271796930423719870
17844478 74 18334581239367107957
18186145 218 17131826595092932144
19026448 5 16660646232906485796
193761 8 17692246761110581356
200 152 17988351633893697813
20201158 50 18409169900561266211
20645477 70 18057881351319412103
21293036 1 18342740728015257924
23235685 24 18342451552167401752
23402539 116 18040426720577459607
23402655 69 18198607845154743125
2748010 2 18196656198386265822
528886 8 18341604893569452336
53812653 166 18272365403989849194
8809292 202 18187933931847397019

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.53
1.44
0.65
0.19
0.05
-0.02
0.63
0.53
-0.18
-0.11
-0.08
0.03
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.712

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056351: 2-(4-Methoxyphenyl)acetaldehyde oxime

Structure for CHEM056351: 2-(4-Methoxyphenyl)acetaldehyde oxime