Mrv1652309272007262D          

 25 27  0  0  0  0            999 V2000
 9999.3414 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9103 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910310002.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7693 9999.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1987 9999.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.914510000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6282 9999.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.343910000.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6282 9999.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.198710001.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.914510001.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.335510001.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.621110001.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.621110000.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3355 9999.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910110001.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.195510001.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.195510000.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9100 9999.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.484210001.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.484210000.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.773210001.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.058710001.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.058710000.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7731 9999.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 12 23  1  0  0  0  0
 25  4  1  0  0  0  0
 21  5  1  0  0  0  0
 20 10  1  0  0  0  0
 16  3  1  0  0  0  0
 19  2  1  0  0  0  0
  1 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028269

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3

> <INCHI_KEY>
AAANZTDKTFGJLZ-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.693780806506055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.919839989000001

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.5330619156437

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.890221414276168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7798537815648587

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
93.46499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,5,8-Trihydroxy-3-methyl-2-prenylxanthone

> <CAS>
110187-11-6

$$$$