ContaminantDB: Showing structure for CHEM030251: 6-Methoxy-2(3H)-benzoxazolone

10772
  -OEChem-09042107453D

19 20  0     0  0  0  0  0  0999 V2000
   -1.4970   -1.3068   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.1238    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   -0.7891    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.8986    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.8761   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.4518   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.8278   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.1935   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.5100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -1.8862   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    2.9464    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    1.7312    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    2.3283    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -1.5794    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -2.0090   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -2.0092    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10772

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 0.78
12 0.28
13 0.15
14 0.15
15 0.37
16 0.15
2 -0.36
3 -0.57
4 -0.55
5 0.12
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 4 5 6 11 rings
6 5 6 7 8 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00002A1400000001

> <PUBCHEM_MMFF94_ENERGY>
43.8916

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.487

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408886239145268288
10219947 1 18272653462782354191
11471102 20 18410006680607639517
11543360 7 15647349562158603434
11769659 78 18341889701388212518
12032990 46 18410016524171794714
14128692 85 18409733971385035708
14325111 11 18410855460186359456
16945 1 18194402414276733413
193761 8 17690279730418700678
20201158 50 18409449189062064914
20645477 70 18337666529298594415
20871998 184 18130220437592683598
20871998 22 18199759063350171078
21501925 9 18411408536268287400
23402655 69 18195508313513013413
23463225 33 18410576158705713286
23552423 10 18190462855540152388
23559900 14 18196364820191091802
2748010 2 18410003351612670996
369184 2 14979951441590062492
5084963 1 18343021107490543065
7364860 26 18270119157706540688

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.07
1.73
0.58
0.11
0.47
0
-2.51
0
0.43
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.262

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030251: 6-Methoxy-2(3H)-benzoxazolone

Structure for CHEM030251: 6-Methoxy-2(3H)-benzoxazolone