10355
  -OEChem-05102420152D

 21 21  0     1  0  0  0  0  0999 V2000
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  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
  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  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAACAAADADBgAQCCAMAAgCIAiDSCACAAAAgAAAACAEIAEgABAgAAQAEUAACAACIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-3,6-dihydro-2<I>H</I>-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arecaidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
DNJFTXKSFAMXQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
141.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
141.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC=C(C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC=C(C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$