12313508
  -OEChem-04282423382D

 39 40  0     1  0  0  0  0  0999 V2000
    2.9606    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    6.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    6.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    8.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    7.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    4.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    5.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    5.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    8.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    8.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    7.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    8.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    5.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    4.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    5.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    3.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131    4.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821    2.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    2.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCzBmAQwBoLAAgCAAiBCAACCAAAgIAAIiIAOjIgJJiKCkROEcAlk0BGJmAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO3.BrH/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;1H/t14-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNUKFIRMGSQPEM-UQKRIMTDSA-N

> <PUBCHEM_EXACT_MASS>
351.04701

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
352.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O.Br

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.04701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
6  11  5
7  12  8
7  8  8
8  14  8

$$$$
