OSB
  Mrv0541 02231216042D          

 16 16  0  0  0  0            999 V2000
   -1.7771    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02251

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
YIVWQNVQRXFZJB-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.1941

> <EXACT_MASS>
222.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9984297590996474

> <JCHEM_AVERAGE_POLARIZABILITY>
21.232750602352553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-carboxypropanoyl)benzoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.0133389896666665

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595760240939601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.418431058477051

> <JCHEM_PKA_STRONGEST_BASIC>
-7.570180022882341

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
54.61030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02251

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Succinylbenzoate

$$$$