ContaminantDB: Showing structure for CHEM017216: N-(4-Methoxyphenyl)acetamide

5827
  -OEChem-10091912173D

23 23  0     0  0  0  0  0  0999 V2000
    3.4324    0.6415    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.3392   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.7394    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.3916    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.9519    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.3880   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.3028   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.2991    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.0409   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    0.1124    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.6599   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -0.4272   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.7782    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.4389   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.3472    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.8647   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.7392    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2669   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.0335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -1.3092    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -1.0317   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.0336    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.0237   -0.0003 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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  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
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.57
11 0.06
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.37
2 -0.57
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000016C300000002

> <PUBCHEM_MMFF94_ENERGY>
41.6584

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333733528586450076
11062470 55 18410856563945306386
11401426 45 18342733022854432850
11471102 20 18409726274624098420
12032990 46 18411705370016529822
124424 183 17967812755900878019
12932764 1 16988549196222644719
13380535 76 18409450297179730923
13690532 89 18410292510454425794
14144814 61 18410573968309192235
14325111 11 18410856563961254049
14993402 34 18411981377309903742
16945 1 18410575106217101638
18522853 276 18342458145037374193
193761 8 17689997834703850658
200 152 18201711878169631487
20201158 50 18335422365625252139
23402539 116 16558746806806617457
23402655 69 18340758248885267541
23463225 33 18335137562280859138
528886 8 18411414025009800738
53655031 270 18411982425519229392
53812653 166 18342452664527086384
8809292 202 18115593776200744795

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
7.26
1.35
0.59
1.29
0.09
0
-0.48
0
0.04
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.677

> <PUBCHEM_SHAPE_VOLUME>
133.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017216: N-(4-Methoxyphenyl)acetamide

Structure for CHEM017216: N-(4-Methoxyphenyl)acetamide