7974
 OpenBabel05082101102D

 20 20  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7974

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAAQAAAACCjBAAQCAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAEACAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpiperidine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpiperidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpiperidine

>  <PUBCHEM_IUPAC_NAME>
2-methylpiperidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpiperidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pipecoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NNWUEBIEOFQMSS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
99.104799

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H13N

>  <PUBCHEM_MOLECULAR_WEIGHT>
99.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCN1

>  <PUBCHEM_CACTVS_TPSA>
12

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.104799

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
2  7  3

$$$$
