Mrv1652304282208252D          

 18 20  0  0  1  0            999 V2000
    0.9372   -1.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6094   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -0.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0681   -1.0143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2485   -0.9196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568   -1.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0846   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  1  0  0  0
 10 13  1  1  0  0  0
  9 14  1  6  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11,13,16H,1,5-6H2,2-4H3/t9-,11+,13+,14+,15-/m0/s1

> <INCHI_KEY>
PCBDXYONDOCJPR-OANMRLRGSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06820387659143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-(prop-1-en-2-yl)-1aH,2H,4H,5H,6H,7H,7aH,7bH-naphtho[1,2-b]oxiren-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.142321500000001

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.80302550537959

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.913560853452584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8353025577770214

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
68.7863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-(prop-1-en-2-yl)-4H,5H,6H,7H,7bH-naphtho[1,2-b]oxiren-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0061681

> <GENERIC_NAME>
(+)-13-Deoxyphomenone

$$$$