67900576
  -OEChem-05112413192D

 47 44  0     1  0  0  0  0  0999 V2000
    7.9409    8.3301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    9.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    7.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    5.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    3.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    4.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    5.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    6.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    6.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    8.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    8.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    4.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 25  1  0  0  0  0
  5 40  1  0  0  0  0
  6 27  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 24 26  2  0  0  0  0
 24 33  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67900576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAoCAAiBCADACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
FXRKRNWMHRTQTD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
476.99168242

> <PUBCHEM_MOLECULAR_FORMULA>
C9H19NO15S3

> <PUBCHEM_MOLECULAR_WEIGHT>
477.4

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

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

> <PUBCHEM_CACTVS_TPSA>
322

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.99168242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
20  4  3

$$$$