69357455
  -OEChem-05102419092D

 55 56  0     1  0  0  0  0  0999 V2000
    8.0622   -0.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -2.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -2.2902    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504   -2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915   -3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   -4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022   -1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -3.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -3.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -3.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -3.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -2.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448   -1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -1.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594   -1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9166   -3.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1629   -4.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9787   -3.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8543   -3.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197   -4.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954   -4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495   -3.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  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 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 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  3  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  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 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69357455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADCzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNZiKEsRqUMCIkxhGKqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30N2O3/c1-5-21(6-2)15-17-8-7-13-22(17)20(23)12-10-16-9-11-18(24-3)19(14-16)25-4/h9-12,14,17H,5-8,13,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JXORMXDYEFRUIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
346.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CC1CCCN1C(=O)C=CC2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CC1CCCN1C(=O)C=CC2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.22564282

> <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>
14  17  1
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  10  3

$$$$