70402123
  -OEChem-05142412342D

 43 42  0     1  0  0  0  0  0999 V2000
    8.8070    3.5880    0.0000 P   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    4.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    2.7220    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
    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
   10.2099    3.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    4.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  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 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70402123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCCAADJzhmAYyBoLAAhCAQiBCAIACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO3.H3O4P/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;(H3,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
JDUXJCMQBKUVNZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
323.11338904

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
323.28

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

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

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.11338904

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
12  2  3
20  21  8

$$$$