11148955
  -OEChem-04262421502D

 38 39  0     1  0  0  0  0  0999 V2000
    2.0000    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11148955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzBmAQyAIMAAACIAqBSAAACAAAkAAAIiAGIAMgIIDKAlTGEIQAggACIiYcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-2-pyrrolidin-1-yl-pentan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-2-(1-pyrrolidinyl)-1-pentanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-2-pyrrolidin-1-ylpentan-1-one

> <PUBCHEM_IUPAC_NAME>
1-phenyl-2-pyrrolidin-1-ylpentan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-2-pyrrolidin-1-yl-pentan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-2-pyrrolidino-pentan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YDIIDRWHPFMLGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
231.162314293

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21NO

> <PUBCHEM_MOLECULAR_WEIGHT>
231.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(=O)C1=CC=CC=C1)N2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C(=O)C1=CC=CC=C1)N2CCCC2

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.162314293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
3  8  3

$$$$