67900677
  -OEChem-05052420422D

 40 38  0     1  0  0  0  0  0999 V2000
    1.4030    5.2895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    8.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    9.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0749    7.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   10.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    7.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    8.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    9.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    5.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    9.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   10.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   10.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  2  0  0  0  0
 15  3  1  1  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67900677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAoCAAiBCADACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO3.2H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2*1-5(2,3)4/h2-4,9-13H,5H2,1H3;2*(H2,1,2,3,4)/t9-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
IUKGVPZVQRWXKC-WWPIYYJJSA-N

> <PUBCHEM_EXACT_MASS>
379.02430271

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO11S2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.02430271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
15  3  5

$$$$