Mrv1652309272007292D          

 26 27  0  0  0  0            999 V2000
10000.715610001.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9998.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.285510000.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5710 9999.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.285510001.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2855 9998.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5710 9999.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8566 9998.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1421 9999.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4277 9998.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8586 9998.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9997.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5701 9997.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.858610002.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4294 9999.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.715010000.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0005 9999.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0004 9999.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7149 9998.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4295 9999.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.857910001.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.143410001.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.143410000.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.8579 9999.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.572410000.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.572410001.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18  6  1  0  0  0  0
 20  2  1  0  0  0  0
  1 16  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 14  1  0  0  0  0
 24 11  1  1  0  0  0
 23 15  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000010

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=C(C(O)=O)C(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1

> <INCHI_KEY>
WVOLTBSCXRRQFR-DLBZAZTESA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04557178941927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
6.632784034666669

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.665815616418845

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9122612432924897

> <JCHEM_PKA_STRONGEST_BASIC>
-5.825197843384342

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
105.78709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabidiolic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000010

> <GENERIC_NAME>
Cannabidiolic acid

$$$$