ContaminantDB: Showing structure for CHEM044927: 1-cyanoprop-1-ene-2-ol

6218930
  -OEChem-10101916033D

11 10  0     0  0  0  0  0  0999 V2000
   -0.9280   -1.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.1758   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.0085    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.5698   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.7601    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    1.6648   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.2424   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    0.2425    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    1.8417    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6218930

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.53
10 0.15
11 0.45
2 -0.56
3 -0.06
4 0.14
5 -0.09
6 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005EE4B200000001

> <PUBCHEM_MMFF94_ENERGY>
3.358

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223242840149377088
16714656 1 18333732394630824381
20096714 4 18335420179381390337
21040471 1 18410573955208077313
24536 1 18193822963048339924
29004967 10 16702305663062003616
5460574 1 9223229645820024160

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
3.16
1.01
0.59
0.79
0.27
0
-0.19
0
-0.31
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.526

> <PUBCHEM_SHAPE_VOLUME>
69.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044927: 1-cyanoprop-1-ene-2-ol

Structure for CHEM044927: 1-cyanoprop-1-ene-2-ol