PS0
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
   -0.4858    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    0.5782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9431    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9431    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  1  0  0  0
  3 12  1  0  0  0  0
  3 14  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08428

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10-/m0/s1

> <INCHI_KEY>
SMZUMFSKQVVOOV-WPRPVWTQSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99659307656915

> <JCHEM_AVERAGE_POLARIZABILITY>
18.874232008312806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1739155396666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.916754985345577

> <JCHEM_PKA_STRONGEST_BASIC>
9.466157037362995

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
49.6677

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL

$$$$