18177377
  -OEChem-04252411292D

 44 43  0     1  0  0  0  0  0999 V2000
    8.8070    3.9419    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    4.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    3.0759    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
    4.0010    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  0  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
    4.8671    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    7.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    5.4440    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
    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    3.4419    0.0000 C   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
    3.3471    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    6.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    7.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    7.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    6.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    5.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    5.7540    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    3.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    4.1319    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 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18177377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADJzhmAayBoLAAoKAAiBCAHACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(tert-butylamino)-1-hydroxy-ethyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(<I>tert</I>-butylamino)-1-hydroxyethyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;methanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(tert-butylamino)-1-hydroxy-ethyl]pyrocatechol;mesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO3.CH4O3S/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;1H3,(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
RDYNLAQMERHCLU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
321.12460863

> <PUBCHEM_MOLECULAR_FORMULA>
C13H23NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.39

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

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

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.12460863

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
11  2  3

$$$$