31513
  -OEChem-05042407492D

 33 33  0     1  0  0  0  0  0999 V2000
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLABgCAAiBCAAACCAAgIAAAiIAOiIgPNyKGsRuEcCMl0BUbuAfQ8L4OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethoxy-4-[2-(methylamino)-1-oxidanyl-ethyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZKGDBJAHIIXDDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
227.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
227.26

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

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

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.11575802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
10  11  8
11  13  8
12  13  8
7  10  8
7  9  8
9  12  8

$$$$