23702
  -OEChem-05082405462D

 47 46  0     1  0  0  0  0  0999 V2000
    8.8070    4.0505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    3.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    4.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    3.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    4.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3 19  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADDzhmAayBoLAAoKAAiBCAHACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanesulfonic acid;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;mesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
SOYAGMVKMXZVNZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
335.14025869

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
335.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.14025869

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
10  2  3
20  21  8
9  11  3

$$$$