CLT
  Mrv0541 02231215532D          

 12 12  0  0  0  0            999 V2000
    1.4968    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06819

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

> <INCHI_KEY>
OBKXEAXTFZPCHS-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9935932430860649

> <JCHEM_AVERAGE_POLARIZABILITY>
17.993599327584747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylbutanoic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.5001314353333326

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.809429616812308

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.56760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06819

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00947; DB02000; DB12600

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Phenylbutyric acid

> <SYNONYMS>
4-Phenyl-n-butyric acid; 4-phenylbutyrate; 4-phenylbutyric acid; Benzenebutyric acid; PBA; Phenylbutyrate; γ-Phenyl-n-butyric acid; γ-phenylbutyric acid; ω-Phenylbutanoic acid; ω-phenylbutyric acid

> <PRODUCTS>
Albrioza; Ammonaps; Buphenyl; Krisospb-8696; Olpruva; Pheburane; Relyvrio; Sodium Phenylbutyrate

> <SALTS>
Sodium phenylbutyrate

$$$$