ContaminantDB: Showing structure for CHEM045807: 2-methoxy-N-phenylacetamid

264222
  -OEChem-10101916413D

23 23  0     0  0  0  0  0  0999 V2000
    3.7644   -0.3070    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.3695    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.7122   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.3682    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.3667    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -0.9745   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.1423   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    0.6191   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    1.0225    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -1.3187   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -0.3201    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    0.3436    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.7114   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    2.4171    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.8027   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    1.2438   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    1.2501    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    1.7999    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.3640   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -0.5882    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    0.9623    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.9561   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -0.4228    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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>
264222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
8
4
9
6
10
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 0.28
13 0.37
14 0.15
15 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 0.57
8 0.34
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 9 10 11 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>
0004081E00000001

> <PUBCHEM_MMFF94_ENERGY>
32.8044

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17458062668394715100
12932764 1 17131537380300232783
13024252 1 15357697488050640169
13380535 76 18410012126157126999
14144814 61 18408884005799197553
14325111 11 18410855442953580356
15219456 202 18059301958807150647
200 152 17917985092754681757
20201158 50 18342176661243875427
20279233 1 17846223253958609374
20645464 45 18060425711625698063
20645477 56 18335138636144554757
20645477 70 17131276744974426070
20871998 184 18201442527685566239
22485316 2 18413105061319635062
23402539 116 18335975432653041311
23559900 14 18270679762802704862
3312278 4 18412827979988856459
573450 72 18260817177518180746
6333449 129 18412823586363926005

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
8.37
1.32
0.59
8.61
0.08
0
-0.51
0
-0.88
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.201

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045807: 2-methoxy-N-phenylacetamid

Structure for CHEM045807: 2-methoxy-N-phenylacetamid