68981585
  -OEChem-05132421112D

 46 48  0     0  0  0  0  0  0999 V2000
    8.9904   -2.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7741   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9705    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592   -0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491    0.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168    0.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7601    1.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621   -1.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081    1.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505    0.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -1.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  3  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68981585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAACBAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJiKEsRqEMCIkxhGKqYeAwPAOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin-1-yl-prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-(1-pyrrolidinyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin-1-yl-prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidino-prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO3/c1-22-17-12-15-7-5-14(11-16(15)13-18(17)23-2)6-8-19(21)20-9-3-4-10-20/h6,8,11-13H,3-5,7,9-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZNPXNLZCTPYELV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
313.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C=C(CCC2=C1)C=CC(=O)N3CCCC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C=C(CCC2=C1)C=CC(=O)N3CCCC3)OC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  14  8
12  18  8
14  19  8
16  17  1
18  20  8
19  21  8
20  21  8

$$$$