Mrv1909 05222103542D          

 14 14  0  0  1  0            999 V2000
    1.1478    0.0874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -0.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  6  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  1  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00765

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
NHTGHBARYWONDQ-JTQLQIEISA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.2151

> <EXACT_MASS>
195.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004195430862670491

> <JCHEM_AVERAGE_POLARIZABILITY>
19.6724770270366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.0558642369962035

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29383753269354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0631347229761277

> <JCHEM_PKA_STRONGEST_BASIC>
9.926935245424286

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
51.8105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00765

> <SECONDARY_ACCESSION_NUMBERS>
APRD01112

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metyrosine

> <SYNONYMS>
(-)-alpha-Methyl-L-tyrosine; (–)-α-methyl-L-tyrosine; (S)-alpha-Methyltyrosine; Methyltyrosine; Metirosin; Metirosina; Metirosine; Métirosine; Metirosinum; Metyrosine; α-methyl-L-p-tyrosine; α-methyl-p-tyrosine; α-methyl-para-tyrosine; α-MPT

> <PRODUCTS>
Demser; Metyrosine

$$$$