3604696
  -OEChem-05191319262D

 37 37  0     1  0  0  0  0  0999 V2000
    3.7320   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3604696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAAAAAADijBgAQCAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAAAIAgAAEAAAABgCAAAEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-ethyl-1-piperidyl)-2,2-dimethyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-ethyl-1-piperidinyl)-2,2-dimethyl-1-propanone

> <PUBCHEM_IUPAC_NAME>
1-(2-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-ethylpiperidin-1-yl)-2,2-dimethyl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-ethylpiperidino)-2,2-dimethyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23NO/c1-5-10-8-6-7-9-13(10)11(14)12(2,3)4/h10H,5-9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBSVZECXNOJXRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
197.177964

> <PUBCHEM_MOLECULAR_FORMULA>
C12H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
197.31712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCCCN1C(=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CCCCN1C(=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.177964

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3  8  3

$$$$