Mrv1652303192001353D          

 22 24  0  0  0  0            999 V2000
   -2.8420    2.8796    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    1.9561    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    1.5268    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.5951   -0.5484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5050   -0.4644   -0.9282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9335   -0.0727   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.4550   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -1.8223   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4925   -2.4579    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.7791   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.8539    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.1034    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5398    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.7177    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -1.2177    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.5180    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003    1.3464   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    2.5975   -0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.0508    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.9730   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.2148   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1351   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  7  2  1  0  0  0  0
 22 12  1  0  0  0  0
 22  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000415

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C[C@@H]2[C@H](CC1)C(C)(C)OC1=CC(C)=C(C(O)=O)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-9-5-6-12-11(7-9)15-13(22-18(12,3)4)8-10(2)14(16(15)19)17(20)21/h7-8,11-12,19H,5-6H2,1-4H3,(H,20,21)/t11-,12+/m1/s1

> <INCHI_KEY>
BWFHYGJGKLAXKO-NEPJUHHUSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83861161727255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aS,10aR)-1-hydroxy-3,6,6,9-tetramethyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.473465355333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.237696043718032

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.928862364223455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913256790359403

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
85.58569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aS,10aR)-1-hydroxy-3,6,6,9-tetramethyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000415

> <GENERIC_NAME>
Delta-9-tetrahydrocannabiorcolic acid

$$$$