70623829
  -OEChem-05102422592D

 52 52  0     1  0  0  0  0  0999 V2000
    7.9409    4.8100    0.0000 O   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
    7.0749    1.3100    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
    8.8070    0.3100    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    5.8100    0.0000 N   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
    8.8070    4.3100    0.0000 C   0  0  3  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
    8.8070    3.3100    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
    9.6730    4.8100    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
    7.9409    2.8100    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
    9.6730    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
    7.9409    1.8100    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
    9.6730    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
    8.8070    1.3100    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
   10.5390    6.3100    0.0000 C   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
    8.8070    4.9300    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
    9.8850    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    4.9177    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
    7.4040    3.1200    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
   10.2099    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
    9.1360    6.1200    0.0000 H   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
   10.2099    1.5000    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
    7.9409    5.4300    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
   10.8490    5.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    5.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.6200    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
    9.3439    0.0000    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
  1  9  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 20  1  0  0  0  0
  4 50  1  0  0  0  0
  5 23  1  0  0  0  0
  5 51  1  0  0  0  0
  6 24  1  0  0  0  0
  6 52  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 37  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70623829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H13NO3/c2*1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2*2-4,9-13H,5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDOPPDFONUQDIB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
366.17908655

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(C1=CC(=C(C=C1)O)O)O.CNCC(C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(C1=CC(=C(C=C1)O)O)O.CNCC(C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.17908655

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
11  15  8
11  17  8
12  16  8
12  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
10  2  3
20  24  8
21  23  8
22  24  8

$$$$