849
  -OEChem-05302104122D

 20 20  0     1  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  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  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
piperidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
piperidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
piperidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
piperidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pipecolinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
HXEACLLIILLPRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
129.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
129.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  9  3

$$$$
