Mrv1652303192001353D          

 26 27  0  0  0  0            999 V2000
    5.9231    0.1544    2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -0.4433   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3908    1.7175    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -0.5529    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.2580    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.7315    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.8239   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    0.1189    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    1.0381    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    1.2814   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.7175   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    0.8285    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.2948    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.8308   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.7857    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.4548   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.9974   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.1436   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.6694   -2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -1.4020   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -1.1681   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -0.0904    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8524   -2.5422   -2.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -0.6487   -3.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.3229   -4.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5386    0.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  3  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000398

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC2=C(C=C[C@](C)(CCC=C(C)C)O2)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/t22-/m0/s1

> <INCHI_KEY>
HRHJHXJQMNWQTF-QFIPXVFZSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68883177967123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene-6-carboxylic acid

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
6.907250858666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.428295285800697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8676097559468974

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934877736908694

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
106.85929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentylchromene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000398

> <GENERIC_NAME>
Cannabichromenic acid

$$$$