BZS
  Mrv0541 02241213282D          

 16 16  0  0  0  0            999 V2000
   -1.9841   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5552    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3 16  1  1  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07506

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-BENZYLSUCCINIC ACID

$$$$