Mrv1652309272007372D          

 32 34  0  0  0  0            999 V2000
 9999.9622 9996.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3877 9996.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.530910001.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.679010001.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.958410000.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5351 9997.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8208 9997.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1064 9997.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3921 9997.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6776 9997.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9633 9997.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2489 9997.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5346 9997.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2489 9996.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1064 9996.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5351 9999.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9623 9999.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2478 9998.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2478 9997.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9622 9997.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3886 9999.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6742 9998.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6742 9997.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3886 9997.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1030 9997.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1030 9998.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.244710000.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.530310000.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.815810000.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8158 9999.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5302 9998.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2448 9999.2064    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19  6  1  0  0  0  0
 18 16  1  0  0  0  0
  1 20  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 22  1  0  0  0  0
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 24  2  2  0  0  0  0
 22 17  2  0  0  0  0
 20 23  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 27  5  1  0  0  0  0
 28  3  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000742

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

> <INCHI_KEY>
MWGFICMOCSIQMV-LZYBPNLTSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.504

> <EXACT_MASS>
436.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.19734037163315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.937299142333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.973883111884146

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.391194509446405

> <JCHEM_PKA_STRONGEST_BASIC>
-4.774154462220379

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
127.42249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannflavin A

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000742

> <GENERIC_NAME>
Cannflavin A

$$$$