Mrv1652309082207232D          

 19 22  0  0  1  0            999 V2000
    5.4520   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    0.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6979    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    1.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3020    0.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -0.3618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6016    0.3786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  2 18  1  0  0  0  0
  8 18  1  0  0  0  0
 19 15  1  6  0  0  0
 12 19  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C=CC(=O)[C@]23[C@H]4[C@H](OCC4=CC[C@@H]12)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,5-6,9,11-12H,4,7H2,1-2H3/t9-,11+,12+,15-/m0/s1

> <INCHI_KEY>
CJZUKWREGMGONS-NFOTXUCKSA-N

> <FORMULA>
C15H16O4

> <MOLECULAR_WEIGHT>
260.289

> <EXACT_MASS>
260.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.032147122987528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadeca-3,8-diene-2,14-dione

> <JCHEM_LOGP>
1.952770364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304407545014912

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.7619

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadeca-3,8-diene-2,14-dione

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0262538

> <GENERIC_NAME>
(1r,6s,12r,15s)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadeca-3,8-diene-2,14-dione

$$$$