Mrv1652303192001373D          

 25 27  0  0  0  0            999 V2000
    6.8040   -0.5046   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    3.0057    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    1.9244    2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -1.9771   -1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -1.0957   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.0225    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    0.3995    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    1.2238   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.0912    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.5937    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.1165   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    1.2097    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.7384   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    0.6867    0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5712   -0.5074   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.8039    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -0.4635    0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3157   -0.0789   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -1.1846   -0.9849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9324    1.6749    1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7491   -1.6315   -0.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1448   -1.3654   -1.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.3855   -2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -2.8348    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    1.2735    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
 21  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  1  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  6  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000447

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C2[C@@H]3[C@H](O)[C@@](C)(O)CC[C@H]3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,14,17,19,22-24H,5-10H2,1-4H3/t14-,17-,19+,21+/m1/s1

> <INCHI_KEY>
TZGCTXUTNDNTTE-DYZHCLJRSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92697870117085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aR,9S,10S,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9,10-triol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.9596257566666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521406624004445

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.902046960742652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2163786039853637

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
98.92709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,9S,10S,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10H,10aH-benzo[c]isochromene-1,9,10-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000447

> <GENERIC_NAME>
Cannabiripsol

$$$$