56840952
  -OEChem-05201303162D

 28 27  0     1  0  0  0  0  0999 V2000
    6.5380    2.8100    0.0000 Cl  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
    2.2690    4.3100    0.0000 C   0  0  2  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
    2.2690    3.3100    0.0000 C   0  0  0  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
    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
    1.7320    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.8469    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    6.1200    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
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4300    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
    7.5380    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  6  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  7  5  1  6  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgLNiKCkROAcAEk0BEJmAfQ8LUOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S,2R)-2-amino-1-hydroxy-propyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S,2R)-2-azanyl-1-oxidanyl-propyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S,2R)-2-amino-1-hydroxy-propyl]pyrocatechol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO3.ClH/c1-5(10)9(13)6-2-3-7(11)8(12)4-6;/h2-5,9,11-13H,10H2,1H3;1H/t5-,9-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRJLEOWRVNBAOI-AXHNGXNJSA-N

> <PUBCHEM_EXACT_MASS>
219.066221

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
219.66536

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC(=C(C=C1)O)O)O)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H](C1=CC(=C(C=C1)O)O)O)N.Cl

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.066221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
6  2  6
7  5  6
8  10  8
8  11  8

$$$$