ContaminantDB: Showing structure for CHEM044281: (3H)-benzofuran-2-one

68382
  -OEChem-10101915383D

16 17  0     0  0  0  0  0  0999 V2000
    1.2147    1.1377    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.0705    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -1.2729   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.0138   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -1.4025    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.6307    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    0.7726   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -1.8417    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.8418   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -2.4856    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.1190    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.3567   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68382

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.14
4 0.2
5 0.08
6 0.66
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 4 5 6 rings
6 3 5 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00010B1E00000001

> <PUBCHEM_MMFF94_ENERGY>
21.9243

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339633537903397145
12897270 3 18411135848515076447
13024252 1 15719392832601541761
14325111 11 18410573968235442976
16945 1 18410856564050833895
193761 8 17401767419675984613
20871998 184 18129666425403343471
21040471 1 18338516318120243137
23235685 24 18339919329507031689
23402655 69 18196072367246571533
23552423 10 18260830457219546870
2748010 2 18050566545151218615
29004967 10 18409453604314643763
369184 2 18410289198786649339
5084963 1 18272934959265394019
528886 8 18411412895575722747

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.76
1.5
0.6
1.3
0.06
0
-0.14
0
-0.4
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.602

> <PUBCHEM_SHAPE_VOLUME>
106.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044281: (3H)-benzofuran-2-one

Structure for CHEM044281: (3H)-benzofuran-2-one