17754112
  -OEChem-10051719393D

 25 25  0     1  0  0  0  0  0999 V2000
    1.3924   -2.3190   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    1.2545   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.3009    0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.7069   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6772   -0.7501    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -0.1769    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.6998    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.9896   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.7043   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.1820    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.4432   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.7282    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.9156   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.9661   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -0.2249    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7871    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.5070    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.6198   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -2.7279    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    1.8275    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -1.0645   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    2.7861    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.3410   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -2.7180   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    2.1677   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CC1=CC=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
HGNFDPZASRDVLL-SSDOTTSWSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0023355243237346

> <JCHEM_AVERAGE_POLARIZABILITY>
18.387857850418364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.294983727

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.371101422120667

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.27991666222989

> <JCHEM_PKA_STRONGEST_BASIC>
-6.002813088763231

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
48.52200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$