Deoxylactucin (8-)
  Mrv2104 06072104192D          
  Mrv0541 01091312082D          
 19 21  0  0  1  0            999 V2000
    3.0716    0.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    0.6568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5932    1.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5201    0.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1076    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000116

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1

> <INCHI_KEY>
NIYXMGSLECQTQT-BPNCWPANSA-N

> <FORMULA>
C15H16O4

> <MOLECULAR_WEIGHT>
260.289

> <EXACT_MASS>
260.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2045720781275186e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15525667867124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3274206803333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.948199960381276

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.95496675496315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605630390411546

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
70.2944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-deoxylactucin

> <JCHEM_VEBER_RULE>
0

$$$$