43616276
  -OEChem-06202408572D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0000    1.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325    0.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -1.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOjMgNJiKEsRuEMCpkxhGKqIew0LIOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6,7-dimethoxy-3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO3/c1-4-14(16)15-6-5-10-7-12(17-2)13(18-3)8-11(10)9-15/h4,7-8H,1,5-6,9H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GEUWOWUYASBMCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
247.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)C=C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2CN(CCC2=C1)C(=O)C=C)OC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
11  13  8
12  13  8
7  10  8
7  8  8
8  11  8

$$$$
