114840
  -OEChem-05132423342D

 37 39  0     1  0  0  0  0  0999 V2000
    2.0000    0.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212   -2.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.5026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    3.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    3.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -1.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    0.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -2.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -3.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -3.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCzBmAQwBoLAAgCAAiBCAACCAAAgIAAIiIAOjIgJJiKCkROEcAlk0BGJmAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <PUBCHEM_IUPAC_NAME>
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
WZRCQWQRFZITDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
271.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
5  10  3
6  11  8
6  7  8
7  13  8

$$$$