Showing structure for FDB022415 (D-1-Piperideine-2-carboxylic acid)

1194
  -OEChem-03112022433D

18 18  0     0  0  0  0  0  0999 V2000
   -2.2783   -0.1596    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    0.1066   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    1.1792    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.2013    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.0828   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -1.3032   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.2722    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.0243    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.0009   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.2037    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.0712   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.1588   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    0.0811   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.0312    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.6524   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.3833    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    2.1859   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.1858    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1194

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
18 0.5
2 -0.57
3 -0.7
6 0.06
7 0.25
8 0.39
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000004AA00000001

> <PUBCHEM_MMFF94_ENERGY>
13.6377

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17386294306128824091
16945 1 18412263934855704218
18185500 45 18201433645123180262
21040471 1 18266457801033572716
23552423 10 18118973485928868190
29004967 10 18333737900789265560
5084963 1 18263645241388589791

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.45
1.3
0.85
0.82
0.03
0
-0.03
-0.16
-0.73
0.08
0.45
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.524

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI