69356541
  -OEChem-04192416442D

 53 55  0     1  0  0  0  0  0999 V2000
    8.0622   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -2.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -2.4132    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9562   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5948   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5084   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775   -3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448   -1.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -3.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -3.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -3.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -2.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -3.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032   -4.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2439   -2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -1.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1984   -4.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100   -4.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924   -3.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791   -3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6376    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 23  1  0  0  0  0
  3 25  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 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  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 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69356541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNZiKEsRqUMCIkxhGKqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dimethoxyphenyl)-1-[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidinomethyl)pyrrolidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N2O3/c1-24-18-9-7-16(14-19(18)25-2)8-10-20(23)22-13-5-6-17(22)15-21-11-3-4-12-21/h7-10,14,17H,3-6,11-13,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BIHCQMZRBOIATQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
344.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2CN3CCCC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2CN3CCCC3)OC

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.20999276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  22  8
21  23  8
22  23  8
6  7  3

$$$$