1292
  -OEChem-10061700173D

 19 19  0     1  0  0  0  0  0999 V2000
    1.4406   -1.6817   -0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.1460    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    0.4934   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.3467    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.8112    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3253   -1.0956    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.8363   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.6615    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.2705   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.5216   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    0.3290    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.3798    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.0199    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    1.4331   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.2451    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.1895   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.8589   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -1.2568   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.8663    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

> <INCHI_KEY>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.149

> <EXACT_MASS>
152.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.658273906433223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.568490699995834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
38.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mandelic acid

> <JCHEM_VEBER_RULE>
0

$$$$