10233
  -OEChem-05042407272D

 47 49  0     1  0  0  0  0  0999 V2000
    2.0000    2.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777   -3.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212   -2.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4920    0.6444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    2.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    3.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    3.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -0.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    0.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -2.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -0.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -3.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967   -2.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3334   -1.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892   -1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJiKGsRuEcCtkwBGLuAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1<I>H</I>-isoquinolin-7-ol

> <PUBCHEM_IUPAC_NAME>
1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-1-[(4-methoxy-3-oxidanyl-phenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BHLYRWXGMIUIHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
329.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  15  8
13  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
6  11  3
7  10  8
7  13  8

$$$$