Mrv1909 02282023032D          

 10 10  0  0  0  0            999 V2000
    0.3779    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04569

> <DATABASE_NAME>
drugbank

> <SMILES>
O=COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
UYWQUFXKFGHYNT-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.974951771990733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl formate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.598322751

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.828325944213134

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.53490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04569

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzyl formate

> <SYNONYMS>
Phenylmethyl formate

$$$$