Mrv2104 07062112442D          

 23 25  0  0  1  0            999 V2000
   20.4026   -3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9981   -4.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4184   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0910   -5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7105   -6.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6332   -6.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4203   -5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2398   -4.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7568   -4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5050   -3.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1742   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1775   -2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8397   -3.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6248   -3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5819   -4.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0936   -4.8636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8986   -4.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069   -5.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1622   -6.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1590   -6.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9792   -3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3787   -4.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0432   -5.0431    0.0000 H   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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 22  1  1  0  0  0
  8 23  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002103

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1

> <INCHI_KEY>
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.304

> <EXACT_MASS>
278.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003714041132353763

> <JCHEM_AVERAGE_POLARIZABILITY>
28.76242715380421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.1593958239999997

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.16951839094743

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.547117109329545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605588236894016

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
72.0617

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11β,13-dihydrolactucin

> <JCHEM_VEBER_RULE>
0

$$$$