Mrv1909 12072118192D          

 13 13  0  0  1  0            999 V2000
    0.0000    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03552

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
JZKXXXDKRQWDET-QMMMGPOBSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01068779128643782

> <JCHEM_AVERAGE_POLARIZABILITY>
18.061506012907508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.4885992058454256

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.753488892788807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.002030221886422

> <JCHEM_PKA_STRONGEST_BASIC>
9.135851491966235

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03552

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01333; EXPT02254; DB02387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Tyrosine

> <SYNONYMS>
3-(m-Hydroxyphenyl)alanine; 3-Hydroxy-L-phenylalanine; 3-Hydroxyphenylalanine; L-m-Tyr; L-m-Tyrosine; L-mTyr; m-L-Tyrosine; m-tyrosine; meta-tyrosine

$$$$