71300672
  -OEChem-04242423382D

 38 40  0     1  0  0  0  0  0999 V2000
    5.3147    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  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  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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  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 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71300672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBAAAAHgAAAAAADCzBmAcyDoMABACIAqBSAAACCAAkIAAIiAGOiMgdJjKEtTukMSIkwBGOqYea3LPOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OLVLMDVPMCIBQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
261.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
261.32

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

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

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
13  15  8
14  16  8
15  18  8
16  17  8
17  18  8
7  10  3

$$$$