70077220
  -OEChem-05042414182D

 54 52  0     1  0  0  0  0  0999 V2000
    7.0749    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   10.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   11.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9409    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   10.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   10.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   10.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    5.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   11.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   11.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    9.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    8.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    9.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769   10.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2 51  1  0  0  0  0
  3 16  1  0  0  0  0
  3 52  1  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5 25  1  0  0  0  0
  5 54  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70077220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADRThmAYyDoLAAgCIAiDSCAACAAAgIAAIiIEOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO3.2C4H8O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2*1-3(2)4(5)6/h2-4,9-13H,5H2,1H3;2*3H,1-2H3,(H,5,6)/t9-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTWKJVAGTVQJJJ-WWPIYYJJSA-N

> <PUBCHEM_EXACT_MASS>
359.19440226

> <PUBCHEM_MOLECULAR_FORMULA>
C17H29NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

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

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

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.19440226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$