114705
  -OEChem-02282017593D

 17 18  0     1  0  0  0  0  0999 V2000
    2.5374   -0.7362    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.3371    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6143    0.4767   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.1564    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.2699    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.1264    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    1.1005   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.2957   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -0.1823   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.8515    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.4609   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.0864   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    2.2737    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -2.0088    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.9674   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.2945   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.3142   -0.3779 H   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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AWMVMTVKBNGEAK-QMMMGPOBSA-N/SDF?record_type=3d

> <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

$$$$