Mrv1652304091821582D          

 20 22  0  0  0  0            999 V2000
10001.419510000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9881 9997.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.988110000.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.990210001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.419510002.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.704010000.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7040 9998.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4185 9998.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4185 9999.5876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.419510001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.705010000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1340 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.134010000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2049 9999.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7200 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2049 9998.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9895 9998.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9895 9999.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8950 9999.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9499 9997.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
  9 12  1  0  0  0  0
  9  1  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  6  0  0  0
  6 18  1  0  0  0  0
 17  7  1  0  0  0  0
 17  2  1  6  0  0  0
 18  3  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0268196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

> <INCHI_KEY>
XJHDMGJURBVLLE-BOCCBSBMSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.306

> <EXACT_MASS>
246.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.570789591228596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

> <JCHEM_LOGP>
2.6011767110000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.072499727460135

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
68.8324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-santonin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0268196

> <GENERIC_NAME>
santonin

$$$$