125098
 OpenBabel05082101102D

 39 39  0  0  1  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   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
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
125098

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAACAAACDzhgAYCCAMABgAIAAAAGAAAAAAAAAAAAAAIAAAAEAIAgAAMQAAGBgCAAAGQwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sec-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-hydroxyethyl)-1-piperidinecarboxylic acid butan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-hydroxyethyl)piperidine-1-carboxylic acid sec-butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QLHULAHOXSSASE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
229.167794

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H23NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
229.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC(=O)N1CCCCC1CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC(=O)N1CCCCC1CCO

>  <PUBCHEM_CACTVS_TPSA>
49.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.167794

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
13  15  3
5  10  3

$$$$
