Mrv1902 02011922162D          

 23 24  0  0  0  0            999 V2000
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    0.0121    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    0.5666    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4155    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 11 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14735

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3

> <INCHI_KEY>
UVOLYTDXHDXWJU-UHFFFAOYSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.009582974687476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.599667950666665

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466670918233351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914895724333238

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
99.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cannabichromene

> <SYNONYMS>
2-Methyl-2-(4-methyl-3-pentenyl)-7-pentyl-2H-1-benzopyran-5-ol; Cannabichrome; Cannabinochromene; Cannanbichromene; Pentylcannabichromene

$$$$