443586
  -OEChem-02112006133D

 22 22  0     1  0  0  0  0  0999 V2000
    1.9410   -2.6526   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    1.9979   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.7027   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -0.6549   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.0137    1.8883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    0.5984    0.6246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1776    0.2745    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.3001    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.0538    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.3565   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    0.9974   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.3309   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    0.1641   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.6836    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    2.3387    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -1.8580    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.5740   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.0023    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    0.3159    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -3.2286   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.6083   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.3699   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOOWCUZPEFNHDT-ZETCQYMHSA-N/SDF?record_type=3d

> <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

$$$$