23616057
  -OEChem-05062414332D

 49 47  0     1  0  0  0  0  0999 V2000
    7.0079    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0749    6.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8070    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    6.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    7.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    8.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  1  0  0  0  0
  4 43  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23616057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADDzhmAayBoLAAoKAAiBCAHACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO3.CH4O3S.ClH/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);1H

> <PUBCHEM_IUPAC_INCHIKEY>
ZACNCRRNAYGFFG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
371.1169364

> <PUBCHEM_MOLECULAR_FORMULA>
C14H26ClNO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
371.9

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

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

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1169364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
14  18  8
14  19  8
18  20  8
19  21  8
20  22  8
21  22  8
11  3  3

$$$$