
  Mrv0541 08131209212D          

 13 15  0  0  0  0            999 V2000
    4.5629    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1042    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2846    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000850

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]12O[C@]1([H])C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1

> <INCHI_KEY>
XQIJIALOJPIKGX-VHSXEESVSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.1699

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.25713702945281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1aR,7aS)-1aH,7aH-naphtho[1,2-b]oxirene

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.158174723666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267009378937977

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
43.86970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,7aS)-1aH,7aH-naphtho[1,2-b]oxirene

> <JCHEM_VEBER_RULE>
1

$$$$
