ContaminantDB: Showing structure for CHEM043339: 1-benzofuran-3(2H)-one O-methyloxime

54271616
  -OEChem-10101915013D

21 22  0     0  0  0  0  0  0999 V2000
   -0.4017    2.0006    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.0657   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -0.7140    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.3240   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.0727   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.5660    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -1.5952    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.4002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.8084    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.9504    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.9508   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.4833    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    1.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -2.5494    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -0.4449   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -0.2047   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -1.4355   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -1.4344    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  3  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54271616

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.22
3 -0.51
4 0.09
5 0.08
6 0.3
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
033C1E8000000001

> <PUBCHEM_MMFF94_ENERGY>
32.4556

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.397

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412257329227612658
12032990 46 18410579508495484442
13024252 1 16298110860886335969
13690532 89 18410853278701766735
14128692 85 18337112370610146597
14911166 2 18336817633333394005
16945 1 18410856547076699525
193761 8 17834114530044351495
20201158 50 18342176656748610638
20871998 184 18201720639074935278
21501502 16 18267309918118431989
23402539 116 18130780140978181429
23402655 69 18123450702316373765
23463225 33 18408886205102326646
23552423 10 18116714221356241637
23559900 14 18341326692249423178
2748010 2 18266171915020045069
528886 8 18411412878538252409
7364860 26 18126284387776434856
75552 356 18412265025482024266
8809292 202 18261396697102502155

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.49
1.76
0.59
4.94
0.29
0
-1.95
0
-0.5
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.655

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043339: 1-benzofuran-3(2H)-one O-methyloxime

Structure for CHEM043339: 1-benzofuran-3(2H)-one O-methyloxime