69762266
  -OEChem-05062401022D

 40 39  0     1  0  0  0  0  0999 V2000
    1.4030    9.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5950    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
    4.0010    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
    3.1350   10.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5950    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
    4.0010   10.5949    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
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    8.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    9.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   10.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   10.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   11.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    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
  8  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69762266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEl0BEZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propane-1,2,3-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;propane-1,2,3-triol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO3.C3H8O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;4-1-3(6)2-5/h2-4,9-13H,5H2,1H3;3-6H,1-2H2/t9-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVZCYYLUEQBYON-FVGYRXGTSA-N

> <PUBCHEM_EXACT_MASS>
275.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC[C@@H](C1=CC(=C(C=C1)O)O)O.C(C(CO)O)O

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  5
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$