9701
  -OEChem-05042416202D

 28 28  0     1  0  0  0  0  0999 V2000
    2.0000    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    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
    4.5981    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
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1550    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 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  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
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOCIgKNiKCkROEcAAk0BEYmAeQ4KQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-hydroxy-2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[1-hydroxy-2-(methylamino)propyl]phenol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OXFGTKPPFSCSMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
181.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=C(C=C1)O)O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C1=CC=C(C=C1)O)O)NC

> <PUBCHEM_CACTVS_TPSA>
52.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
11  13  8
12  13  8
4  7  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$