25245501
  -OEChem-10051719583D

 21 21  0     1  0  0  0  0  0999 V2000
   -3.9301   -0.1998   -0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.1583   -1.5804 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1296   -1.3672   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.6015    1.0697 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5825    0.2071    0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1256    0.0990    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.0575    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    1.1550   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.3911   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.1579    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008    1.0545   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.1019   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -0.3639    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    1.5979    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    2.0042    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    2.2388    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.8882    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    2.0632   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -2.0613    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    1.8828   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.6201   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB02601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(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)

> <INCHI_KEY>
LJCWONGJFPCTTL-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.164

> <EXACT_MASS>
167.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.178825341830112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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_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>
42.342200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylglycine

> <JCHEM_VEBER_RULE>
0

$$$$