132317556
  -OEChem-06192423292D

 34 35  0     0  0  0  0  0  0999 V2000
    5.0730    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    2.1145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    2.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    1.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    3.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    3.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -3.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -3.3318    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  7  1  0  0  0  0
  3  9  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  8  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>
132317556

> <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>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAAAAAADAzBmAYyxoMABACIAiVSUACCCAAhIgAIiAAObMgMJiLEsZuEMChmxhnI6IeQ0KMOAAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PVMGNNPCWNAIKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
231.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1CCCCN2C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1CCCCN2C(=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

$$$$
