TYC
  Mrv0541 02231216542D          

 14 14  0  0  0  0            999 V2000
   -0.1255    1.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3035    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    2.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    1.3859    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 14  1  1  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  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 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03380

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

> <INCHI_KEY>
PQFMNVGMJJMLAE-QMMMGPOBSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9110587921336657

> <JCHEM_AVERAGE_POLARIZABILITY>
18.560928476432913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.194346581161179

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.42337641463116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.518871395725094

> <JCHEM_PKA_STRONGEST_BASIC>
8.027456876173645

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
48.91940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03380

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03135

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-tyrosinamide

> <SYNONYMS>
(2S)-2-amino-3-(4-hydroxyphenyl)propanamide; L-Tyrosine amide; Tyrosinamide; Tyrosine amide

$$$$