Mrv1909 02282022592D          

  9 10  0  0  0  0            999 V2000
    0.0000    0.8803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  2  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
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04499

> <DATABASE_NAME>
drugbank

> <SMILES>
C1O[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1

> <INCHI_KEY>
AWMVMTVKBNGEAK-QMMMGPOBSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.1243490061163226e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
12.942534246585883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-phenyloxirane

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.7372646789999997

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212940068279475

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
35.3263

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04499

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-styrene oxide

> <SYNONYMS>
(R)-(+)-styrene oxide; (R)-(epoxyethyl)benzene; R-phenyloxirane; R-styrene oxide

$$$$