Mrv1652306262023152D          

 27 29  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -6.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -4.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -3.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -4.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -4.2645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -5.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -6.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  6  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 17 18  1  1  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 17 20  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  1  0  0  0
 22 10  1  0  0  0  0
 20 22  1  0  0  0  0
 23 15  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  6  0  0  0
 27 19  1  0  0  0  0
 20 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000424

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C2[C@@H]3[C@H](OC2=C1C(O)=O)[C@@](C)(O)CC[C@H]3C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-5-6-7-8-13-11-15(23)18-17-14(12(2)3)9-10-22(4,26)20(17)27-19(18)16(13)21(24)25/h11,14,17,20,23,26H,2,5-10H2,1,3-4H3,(H,24,25)/t14-,17+,20-,22-/m0/s1

> <INCHI_KEY>
HJMCQDCJBFTRPX-RSGMMRJUSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.036315872230404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,10S,13R)-3,10-dihydroxy-10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6-triene-6-carboxylic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.662723808666668

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.134460591060858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8498234990182745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2290951449892624

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
104.20169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S,13R)-3,10-dihydroxy-10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6-triene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000424

> <GENERIC_NAME>
Cannabielsoic acid B

$$$$