Mrv1652309272007382D          

 27 29  0  0  0  0            999 V2000
10000.7207 9997.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1463 9997.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.289710002.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.437710002.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.717310001.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2935 9998.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5791 9998.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8647 9998.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1503 9998.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8647 9997.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2935 9999.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7208 9999.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0062 9999.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0062 9998.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7207 9998.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1472 9999.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4327 9999.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4327 9998.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1472 9998.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8617 9998.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8617 9999.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.003510000.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.289110001.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.574510000.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5745 9999.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2890 9999.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0036 9999.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 20 21  2  0  0  0  0
 16 17  1  0  0  0  0
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 19  2  2  0  0  0  0
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 23  3  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000743

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-10,22-23,25H,6H2,1-3H3

> <INCHI_KEY>
IXCUTZUASDSIJO-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97142291056292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.277584867333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9738845169447305

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.391196046815664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.774154462018795

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
103.61989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannflavin B

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000743

> <GENERIC_NAME>
Cannflavin B

$$$$