Mrv1652307312018222D          

 29 32  0  0  1  0            999 V2000
    7.5289   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5114   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -0.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7108    0.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1451    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.9815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0923    1.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    1.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.0306    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  6  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  1  0  0  0  0
 13 27  1  6  0  0  0
 17 28  1  6  0  0  0
 18 29  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000025

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]12CC[C@]3(C)OC4=C(C(O)=C(C(O)=O)C(CCCCC)=C4)[C@@]([H])([C@]13[H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-5-6-7-8-12-11-14-16(19(23)15(12)20(24)25)18-17-13(21(18,2)3)9-10-22(17,4)26-14/h11,13,17-18,23H,5-10H2,1-4H3,(H,24,25)/t13-,17+,18+,22+/m1/s1

> <INCHI_KEY>
JVOHLEIRDMVLHS-NDONDOTQSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.948506037201824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S,12R,14S)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2(7),3,5-triene-4-carboxylic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.969476210333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.303868109190624

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.911322331356541

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904369323037083

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.08219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,12R,14S)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2(7),3,5-triene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000025

> <GENERIC_NAME>
Cannabicyclolic acid

$$$$