70474272
  -OEChem-04252410012D

 29 28  0     1  0  0  0  0  0999 V2000
    2.2020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    7.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70474272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYwBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgLNiKCkROAcAEl0BEJmAfQ8LUOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-amino-1,3-dihydroxy-propyl)benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-azanyl-1,3-bis(oxidanyl)propyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-amino-1,3-dihydroxy-propyl)pyrocatechol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO4.ClH/c10-6(4-11)9(14)5-1-2-7(12)8(13)3-5;/h1-3,6,9,11-14H,4,10H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
CAFYSZXZBUEKNY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
235.0611356

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
235.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(C(CO)N)O)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(C(CO)N)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.0611356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
7  2  3
8  6  3
9  11  8
9  12  8

$$$$