3532
  -OEChem-05092409082D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9650    0.0000 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  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADBgAQACALAAgCIAiDSCACAAAAgAAAACIEIAEgABAgAAQAEUAACEACIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,6-tetrahydropyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,6-tetrahydropyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,6-tetrahydropyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,2,3,6-tetrahydropyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,6-tetrahydropyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,6-tetrahydropyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
QTDZOWFRBNTPQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
127.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
127.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC(=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCC(=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.063328530

> <PUBCHEM_TOTAL_CHARGE>
0

> <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_COORDINATE_TYPE>
1
5
255

$$$$