40634452
  -OEChem-10051720323D

 21 21  0     1  0  0  0  0  0999 V2000
   -3.9302   -0.1998   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    0.1582   -1.5804 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1302   -1.3668   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.6016    1.0697 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5823    0.2070    0.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1254    0.0989    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.0576    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    1.1551   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.3910   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.1582    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    1.0546   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.1020   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.3639    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.5983    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    2.0042    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.2389    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.8884    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    2.0633   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -2.0617    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    1.8829   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.6203   -0.8487 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>
DB04291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@H](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-/m0/s1

> <INCHI_KEY>
LJCWONGJFPCTTL-ZETCQYMHSA-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>
16.178825341830127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
83.55

> <JCHEM_REFRACTIVITY>
42.342200000000005

> <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

$$$$