65742
  -OEChem-05112402102D

 36 37  0     1  0  0  0  0  0999 V2000
    4.5981   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3658    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3580   -0.8797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -1.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393   -2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161   -1.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -1.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   -0.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAAiAAOjIgNJyKGsRuEcCtnwBWLuAew8L8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1<I>H</I>-isoquinolin-8-ol

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NKHMWHLJHODBEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
237.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
237.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(C(=C(C=C2CCN1C)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=C(C(=C(C=C2CCN1C)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  14  8
12  15  8
14  15  8
5  10  3
6  11  8
6  9  8
9  12  8

$$$$