ContaminantDB: Showing structure for CHEM043474: (benzyloxy)methanol

84520
  -OEChem-10101915053D

20 20  0     0  0  0  0  0  0999 V2000
    1.8603    0.3306   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.7062    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.0714    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.1974    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    1.2133    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -1.1881    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    1.0956   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.3058   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.1639   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.4556   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.0709    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.6869    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    2.2004    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -2.0853    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    1.9848   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -2.2864   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.2554   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.3325    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.6089   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.5922    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.56
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.68
20 0.4
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00014A2800000001

> <PUBCHEM_MMFF94_ENERGY>
20.0725

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13973966493260024321
12716758 59 18411975888336392379
12897270 3 18412263964593447213
12932764 1 18201442527394960882
13024252 1 17676209091476944491
14325111 11 18409449185030620832
20201158 50 17846502525743769070
20653085 51 16877660188449220741
21040471 1 18267856208225937137
23402539 116 18272359841844014917
23552423 10 18189895511877391657
23559900 14 18273209769360105674
29004967 10 16200437987194819449
3248919 1 17346609568623384536
369184 2 18341896311416604153

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.61
1.29
0.71
4.98
0.08
-0.01
0.38
0.68
-0.74
-0.01
0.09
-0.02
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.303

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043474: (benzyloxy)methanol

Structure for CHEM043474: (benzyloxy)methanol