22298949
  -OEChem-05092413162D

 42 40  0     1  0  0  0  0  0999 V2000
    1.4030    5.2150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8070    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.8100    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
    7.9409    2.8100    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
    7.9409    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22298949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAoCAAiBCADACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3.H2O4S.H2O/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
MHFMUNZOWRZZTP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
327.09878780

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21NO8S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.35

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

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

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.09878780

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
12  2  3
20  21  8

$$$$