Mrv1652307312018222D          

 26 28  0  0  1  0            999 V2000
   -2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 H   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
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000020

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OC2(C)C)C=C(CCC)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-5-6-12-10-15-17(18(21)16(12)19(22)23)13-9-11(2)7-8-14(13)20(3,4)24-15/h9-10,13-14,21H,5-8H2,1-4H3,(H,22,23)/t13-,14-/m1/s1

> <INCHI_KEY>
IQSYWEWTWDEVNO-ZIAGYGMSSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60333855367496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.362602685333332

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.211256069094617

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8868042961756006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913491929024161

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.78769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000020

> <GENERIC_NAME>
Delta-9-tetrahydrocannabivarinic acid

$$$$