Mrv1909 02112011132D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  1  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
  3  6  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04228

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
HOOWCUZPEFNHDT-ZETCQYMHSA-N

> <FORMULA>
C8H9NO4

> <MOLECULAR_WEIGHT>
183.1614

> <EXACT_MASS>
183.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12488387500995823

> <JCHEM_AVERAGE_POLARIZABILITY>
17.105469234648247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.079189883302785

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.174354443553298

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.367835249460077

> <JCHEM_PKA_STRONGEST_BASIC>
7.876907339893069

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
44.3231

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04228

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydroxyphenylglycine

> <SYNONYMS>
(S)-3,5-dihydroxyphenylglycine; 3,5-Dihydroxy-L-phenylglycine; DHPG; L-3,5-Dihydroxyphenylglycine; S-DHPG

$$$$