ContaminantDB: Showing structure for CHEM004519: Bendiocarb phenol

62765
  -OEChem-10091907433D

22 23  0     0  0  0  0  0  0999 V2000
    0.9173    1.1268    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.2557    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    2.3045    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.0577   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    0.4243    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.9359    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.1893   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.1900    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -1.8318    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.0784   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -1.3115   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.0939   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    1.1681   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -0.5974   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    1.1687    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.0950    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -0.5967    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -2.9026    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.4535   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.9855   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    2.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62765

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.45
3 -0.53
4 0.56
5 0.08
6 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
5 1 2 4 5 6 rings
6 5 6 9 10 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
0000F52D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.9368

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18269265923381389643
11206711 2 18410293618561256885
12524768 44 18054793054931884607
12716758 59 18342181007671599270
12897270 3 18410859896903316231
12932764 1 17846500335326395694
15219456 202 17847061108211179416
16945 1 18410575106275195367
193761 8 18050567335815876935
20645464 45 17917703617524841458
20871998 184 18200876291707578031
21040471 1 18338797788870545284
22802520 49 18129960978518267830
23402539 116 18199728380256737391
23552423 10 17899417763959863053
23559900 14 18057332683102973270
2748010 2 18194404377287596079
369184 2 15410619202523743051
5084963 1 18202294609998638914
8030462 33 18335419066921635238

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.07
1.75
0.88
1.12
0.32
0
0.03
0
-1.17
0
0.78
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.319

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004519: Bendiocarb phenol

Structure for CHEM004519: Bendiocarb phenol