23115911
  -OEChem-05142408382D

 45 42  0     1  0  0  0  0  0999 V2000
    5.7759    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    8.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    5.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0148    5.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    8.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    8.0420    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0749   10.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    7.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749   11.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    9.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    6.5420    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
    4.4768    5.5420    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
    5.3429    5.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    7.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    8.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    8.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    9.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    9.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   11.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749   11.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   11.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    9.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    9.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   10.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    9.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    5.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5517    5.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779    5.8910    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 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23115911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <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;dihydrate

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3.H2O4S.2H2O/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);2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
RSEMROAWIFPMIB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
345.10935248

> <PUBCHEM_MOLECULAR_FORMULA>
C11H23NO9S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.37

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

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

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.10935248

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15  18  8
15  19  8
18  20  8
19  21  8
13  2  3
20  22  8
21  22  8

$$$$