69825390
  -OEChem-05102420552D

 29 28  0     1  0  0  0  0  0999 V2000
    4.4768    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3429    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    5.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69825390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatechol;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO3.H2O/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H2/t9-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SLGFWXQRPFMMDN-FVGYRXGTSA-N

> <PUBCHEM_EXACT_MASS>
201.10010796

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
201.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C1=CC(=C(C=C1)O)O)O.O

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

> <PUBCHEM_CACTVS_TPSA>
73.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.10010796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$