PR0
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
   -0.4881    1.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.6514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9408    1.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9408    1.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.5112    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  6  0  0  0
  3 12  1  0  0  0  0
  3 14  1  1  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>
DB08425

> <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+/m1/s1

> <INCHI_KEY>
InChIKey=SMZUMFSKQVVOOV-SCZZXKLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.917191057047397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1739155396666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08425

> <DRUG_GROUPS>
experimental

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

$$$$