Mrv1652303202019012D          

 23 25  0  0  0  0            999 V2000
    2.2172   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -3.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -1.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6454   -0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8015   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9877   -3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5027   -3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 14 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 10 22  1  0  0  0  0
 13 22  2  0  0  0  0
 11 23  1  0  0  0  0
  6 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000440

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC2=C(C3=C(O2)C(C)=CC=C3C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O2/c1-5-6-7-8-15-11-17(22)20-18(12-15)23-21-14(4)9-10-16(13(2)3)19(20)21/h9-12,22H,2,5-8H2,1,3-4H3

> <INCHI_KEY>
NAGBBYZBIQVPIQ-UHFFFAOYSA-N

> <FORMULA>
C21H24O2

> <MOLECULAR_WEIGHT>
308.421

> <EXACT_MASS>
308.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47335127302178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-3-ol

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.688895887

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.796258855619985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8913150295007144

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
95.66239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-3-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000440

> <GENERIC_NAME>
Dehydrocannabifuran

$$$$