441072
  -OEChem-04262403222D

 26 26  0     1  0  0  0  0  0999 V2000
    5.4641   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  2  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
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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
    4.5981   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2849    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  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAAQAAAACCjBAAQCAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAEACAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-propylpiperidine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-propylpiperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-propylpiperidine

> <PUBCHEM_IUPAC_NAME>
(2S)-2-propylpiperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-propylpiperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-propylpiperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NDNUANOUGZGEPO-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
127.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
127.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CCCCN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@H]1CCCCN1

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  5  5

$$$$