20111961
  -OEChem-05082413202D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3147    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6691    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -2.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -2.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035   -0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20111961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBAAAAHgAAAAAADCzBmAcyDoMABACIAqBSAAACCAAkIAAIiAGOiMgdJjKEtTukMSIkwBGOqYea3PPOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-pentan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-pentanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-pentan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzodioxol-5-yl)-2-pyrrolidino-pentan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SYHGEUNFJIGTRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
275.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
275.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  15  8
13  16  8
15  17  8
16  19  8
17  18  8
18  19  8
5  10  3

$$$$