53651292
  -OEChem-05102411432D

 36 36  0     1  0  0  0  0  0999 V2000
    6.8671    3.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53651292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADDzl2AayBoLAAoKAAiBCAHBCAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-1-propanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]amino]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]propane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO6S/c1-7(6-19(16,17)18)12-5-11(15)8-2-3-9(13)10(14)4-8/h2-4,7,11-15H,5-6H2,1H3,(H,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AMUYZHDRJGEVAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
291.07765844

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.32

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

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

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.07765844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
12  2  3
9  13  3

$$$$