132317558
  -OEChem-06192423292D

 34 35  0     0  0  0  0  0  0999 V2000
    7.5730    1.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936    0.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -1.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -2.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    0.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -1.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494    1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    2.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170    2.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  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  9  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  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>
132317558

> <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>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOCMgMJiKEsRuEMCAkxhGIqIew0LIOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)prop-2-en-1-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
JXRGNMUJECRQTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
231.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1CCN(CC2)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1CCN(CC2)C(=O)C=C

> <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
8  10  8
8  9  8
9  11  8

$$$$
