444797
  -OEChem-10051721033D

 27 27  0     1  0  0  0  0  0999 V2000
    0.1961   -2.3850    1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -2.7718   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    1.4064   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.9632    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.5179    0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2254    0.1729   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.3291    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.3726   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.9966    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -0.6150   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.5406    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.1245    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -0.4301   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    1.7254    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.7401    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -0.0850    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.1553   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.3973   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487   -0.8689    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.7405   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -1.5289   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    2.3126    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.1970   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    2.6362    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063    0.8840    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -3.3431    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    2.3532   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC(O)=O)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

> <INCHI_KEY>
GTOFKXZQQDSVFH-SECBINFHSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9450741964273859

> <JCHEM_AVERAGE_POLARIZABILITY>
20.495373282470656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzylbutanedioic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.7228759486666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.768364044025947

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2465078579795295

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
52.807500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$