Mrv2104 06072104193D          

 18 20  0  0  0  0            999 V2000
   -1.9402    2.8611   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -3.0403    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -0.0791   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.8103   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    1.3261   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -0.8852    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    1.6657   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.5907    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.8630   -0.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3313   -0.1486   -0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9463    0.4842    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    0.5592   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.7821   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3066   -0.5847    0.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2241   -1.5356    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862    1.4142    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -1.8584    2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -1.7217    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
 10  5  1  1  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 13  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  6  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000100

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/s2

> <INCHI_KEY>
BJPSSVHNEGMBDQ-XRGFURSPNA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.306

> <EXACT_MASS>
246.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.889356910820121e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
26.890628480309648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.4665371326666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.229932125216923

> <JCHEM_PKA_STRONGEST_BASIC>
-5.144736140762841

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
68.71629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
achillin

> <JCHEM_VEBER_RULE>
0

$$$$