132326917
  -OEChem-06192423302D

 34 35  0     0  0  0  0  0  0999 V2000
    8.6567    1.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    2.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    2.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955   -0.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    2.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    0.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    0.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325    1.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAODMgMJiKEsRuEMChkxhGIqIeQ0LIOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2/c1-3-14(16)15-8-4-5-11-9-13(17-2)7-6-12(11)10-15/h3,6-7,9H,1,4-5,8,10H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UOPIRZYEQBZSED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
231.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(CN(CCC2)C(=O)C=C)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(CN(CCC2)C(=O)C=C)C=C1

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
7  10  8
7  9  8
9  11  8

$$$$
