Showing structure for FDB008365 (1-Piperidinecarboxaldehyde)

17429
  -OEChem-09042103583D

19 19  0     0  0  0  0  0  0999 V2000
    2.8040    0.3535   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.2454    0.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.2961   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.3942   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.0789   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    1.0969    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -1.3416    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.4749   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.3075    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.4922   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.4674   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    2.3622    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -1.8589   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.1269   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.8427    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    1.1436    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.4220    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -2.2873    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -1.5433   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  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
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17429

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
19 0.06
2 -0.66
6 0.3
7 0.3
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000441500000001

> <PUBCHEM_MMFF94_ENERGY>
2.729

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412826889024945764
16714656 1 18411139125717541517
18185500 45 18336257951417606867
21040471 1 18195517095807951401
21293036 1 18337098034494447125
23552423 10 18262519174120869626
29004967 10 16559030489037646754

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.08
1.47
0.69
1.56
0.02
0.02
0.12
-0.5
-0.49
0.04
-0.04
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.25

> <PUBCHEM_SHAPE_VOLUME>
92.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI