Mrv0541 05041402422D          

 13 13  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  6  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
  7 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04308

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
LJCWONGJFPCTTL-SSDOTTSWSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02938682703189799

> <JCHEM_AVERAGE_POLARIZABILITY>
16.103775281757585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-1.7765108551703703

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.552728375989512

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.739817834330522

> <JCHEM_PKA_STRONGEST_BASIC>
8.570924470080937

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
42.3422

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04308

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-4-hydroxyphenylglycine

> <SYNONYMS>
(R)-(4-hydroxyphenyl)glycine; (R)-2-(4-hydroxyphenyl)glycine; (R)-alpha-Amino-4-hydroxybenzeneacetic acid; (R)-ethyl 2-amino-2-(4-hydroxyphenyl)acetate; 4-hydroxy-d-phenylglycine; D-(-)-2-(p-hydroxyphenyl)glycine; D-(-)-4-hydroxyphenylglycine; D-(-)-amino(4-hydroxyphenyl)acetic acid; D-(-)-p-hydroxyphenylglycine; D-2-amino-2-(p-hydroxyphenyl)acetic acid; D-4-hydroxyphenylglycine; D-N-(4-Hydroxyphenyl)glycine; D-p-hydroxyphenylglycine; P-hydroxy-(R)-phenylglycine; P-hydroxy-d-phenylglycine

$$$$