69358448
  -OEChem-04232409482D

 48 51  0     1  0  0  0  0  0999 V2000
    6.5566    0.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329   -0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329   -1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.1657    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   -1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4165   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -2.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -1.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    2.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    0.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    2.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207    0.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   -1.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   -2.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774   -1.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69358448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAEgBAAAAHgAAAAAADCzBmAcwDoMABACIAiFSEACCCAAgIAAIiAAOiMgdZiKEsRq0MCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-5-yl)-1-[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidinomethyl)pyrrolidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2O3/c22-19(8-6-15-5-7-17-18(12-15)24-14-23-17)21-11-3-4-16(21)13-20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
GCBBFLNMHUQNAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
328.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CC2CCCN2C(=O)C=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CC2CCCN2C(=O)C=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  1
18  19  8
18  20  8
19  21  8
20  23  8
21  22  8
22  23  8
6  7  3

$$$$