439616
  -OEChem-10051720143D

 19 19  0     1  0  0  0  0  0999 V2000
    1.4433    1.6936   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.1813    1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -0.4886   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    0.3497    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.8154    0.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3237    1.0970    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.8329   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    0.6618    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -1.2680   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.5207   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -0.3261    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    1.3784    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.0209    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -1.4281   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    1.2440    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -2.1863   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -0.8589   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.2712   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -1.9171    1.2580 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>
DB03357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H](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)/t7-/m0/s1

> <INCHI_KEY>
IWYDHOAUDWTVEP-ZETCQYMHSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994366470522044

> <JCHEM_AVERAGE_POLARIZABILITY>
14.656944642404099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$