600
  Mrv0541 02231214482D          

 15 16  0  0  0  0            999 V2000
    2.3644    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00600

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

> <INCHI_KEY>
VYQNWZOUAUKGHI-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001215604767476998

> <JCHEM_AVERAGE_POLARIZABILITY>
21.910444393015588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(benzyloxy)phenol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.236482346

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914679353242907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848361687075011

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.11470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00600

> <SECONDARY_ACCESSION_NUMBERS>
APRD01121

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Monobenzone

> <SYNONYMS>
4-(Benzyloxy)phenol; 4-(Benzyloxyl)phenol; 4-(Phenylmethoxy)phenol; 4-Benzyloxy-phenol; 4-Benzyloxyphenol; Benzyl p-hydroxyphenyl ether; Hydrochinon monobenzylether; Hydroquinone benzyl ether; Hydroquinone monobenzyl ether; Monobenzona; Monobenzone; Monobenzonum; Monobenzyl hydroquinone; p-(Benzyloxy)phenol; p-Hydroxyphenyl benzyl ether

> <PRODUCTS>
Benoquin; Benoquin Crm 20%; Monobenzone

> <INTERNATIONAL_BRANDS>
Monobenzone

$$$$