21100
  -OEChem-05052401392D

 29 29  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
    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
    3.7320   -1.3450    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
    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
    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
    6.0010   -1.6550    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
    5.1350   -3.1550    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  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLABgCAAiBCAAACCAAgIAAIiIAOiIgPNiKGsRuEcCMk0BEbuAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-[2-(methylamino)-1-oxidanyl-ethyl]phenol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JWJCTZKFYGDABJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
197.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
197.23

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

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

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5  1  3
10  12  8
11  12  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$