6430845
  -OEChem-04252400542D

 35 37  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
    3.4782    1.3933    0.0000 C   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
    2.5000    1.6012    0.0000 C   0  0  0  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
    4.4487   -0.1012    0.0000 C   0  0  3  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
    4.4487   -1.1012    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
    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
    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
    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
    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
    3.7126   -0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.1012    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 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBAAAAHgAAAAAADCzBmAcyDoMABACIAqBSAAACCAAkIAAIiAGOiMgdJjKEtTukMSIkwBGOqYea3LPOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NIYQOTCYXGXMPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
247.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29

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

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

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  17  8
15  16  8
16  17  8
9  27  3

$$$$