Human Metabolome Database: Showing structure for HMDB0034666 ((±)-2-Hydroxy-2-phenylacetonitrile)

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10758
  -OEChem-10211919163D

17 17  0     1  0  0  0  0  0999 V2000
    1.7520    1.5795   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -1.0256    1.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.0724   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.1949   -0.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8068   -0.9974   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.0274    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -1.1122   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    0.9124    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -0.1574    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.4940    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.2152   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.7493   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    1.8637    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.9454   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.6541    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -0.2473    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.6240   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  3  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.36
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
2 -0.56
3 -0.14
4 0.62
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002A0600000001

> <PUBCHEM_MMFF94_ENERGY>
19.5553

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17418375830681799579
12932764 1 18187375345311417629
15310529 11 18041285468959701661
16945 1 17703799136652500837
20645464 45 16128656340447499102
21040471 1 17773614740434464981
23552423 10 17979637058844579941
2748010 2 17623309173182445989
29004967 10 16950286255599752861
369184 2 18186804698987435789
5084963 1 18410011026750572057

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.1
1.35
0.99
1.09
0.13
0.04
-0.63
1.1
-0.22
-0.09
0.42
0.01
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.928

> <PUBCHEM_SHAPE_VOLUME>
109.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0034666 ((±)-2-Hydroxy-2-phenylacetonitrile)

Structure for HMDB0034666 ((±)-2-Hydroxy-2-phenylacetonitrile)