70685132
  -OEChem-05132419312D

 35 35  0     1  0  0  0  0  0999 V2000
    7.4776    3.1425    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    5.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    3.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  9  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  6  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 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70685132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAADDzhmAYwBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8PcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(R)-hydroxy-[(2S)-2-piperidyl]methyl]benzene-1,2-diol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(R)-hydroxy-[(2S)-2-piperidinyl]methyl]benzene-1,2-diol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>R</I>)-hydroxy-[(2<I>S</I>)-piperidin-2-yl]methyl]benzene-1,2-diol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]benzene-1,2-diol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(R)-oxidanyl-[(2S)-piperidin-2-yl]methyl]benzene-1,2-diol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(R)-hydroxy-[(2S)-2-piperidyl]methyl]pyrocatechol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H/t9-,12+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QPYZEEKXUYXZBK-PKKHVXKMSA-N

> <PUBCHEM_EXACT_MASS>
303.04701

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN[C@@H](C1)[C@@H](C2=CC(=C(C=C2)O)O)O.Br

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.04701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
9  2  5
6  18  6

$$$$