11099
  -OEChem-05092422252D

 25 25  0     1  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  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
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoBAAgCAAiBCAAACAAAgIAAIiIAGCIgKNiKCkROAcAAk0BEImAeQ4KQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-amino-1-hydroxy-propyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-amino-1-hydroxypropyl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-amino-1-hydroxypropyl)phenol

> <PUBCHEM_IUPAC_NAME>
4-(2-amino-1-hydroxypropyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanyl-1-oxidanyl-propyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-amino-1-hydroxy-propyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JAYBQRKXEFDRER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
167.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
167.20

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

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

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4  1  3
10  12  8
11  12  8
5  3  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$