HPH
  Mrv0541 02241213442D          

 13 13  0  0  0  0            999 V2000
    1.1341    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    0.6484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2949    1.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07910

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)C(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1

> <INCHI_KEY>
IFTWVTAUEXLCHB-QMMMGPOBSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9843096763930342

> <JCHEM_AVERAGE_POLARIZABILITY>
17.984677392172816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropane-1,1-diol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.39311657333333316

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.813499822319109

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852498051914166

> <JCHEM_PKA_STRONGEST_BASIC>
8.797910526080434

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
46.278800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-amino-3-phenylpropane-1,1-diol

$$$$