22294559
  -OEChem-04262401082D

 41 40  0     1  0  0  0  0  0999 V2000
    6.2089    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8070    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5250    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22294559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJyOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3.CH5BO2/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-2(3)4/h3-5,7,11-15H,6H2,1-2H3;3-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KUHOFHXTKFWXMO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
271.1591030

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22BNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
271.12

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.1591030

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
8  1  3
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$