10253
  -OEChem-04221913553D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.0025    2.2181    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    1.6407    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.0755    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.0659    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -0.1456   -0.8411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0294   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.5815   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.8641    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.3540   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.2586   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    0.3154    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -1.9025   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.0679    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -0.2965    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -2.0407   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -0.9854   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.3506   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -0.1165   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.9534    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.9800   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -1.4954    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    2.6285    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.4245    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02421

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN=C(O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <INCHI_KEY>
ONJSZLXSECQROL-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.402480744498597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.8719801626666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.195038343572135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2728802708317217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8536860417511456

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
48.098600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol O-(β-D-glucuronide)

> <JCHEM_VEBER_RULE>
0

$$$$