Mrv0541 02241212172D          

 22 26  0  0  0  0            999 V2000
   -4.7437    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 11 15  2  0  0  0  0
 10 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023900

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C1=C(CO2)C2=CC3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3

> <INCHI_KEY>
XWTCRKNSJARUIU-UHFFFAOYSA-N

> <FORMULA>
C17H12O5

> <MOLECULAR_WEIGHT>
296.2742

> <EXACT_MASS>
296.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.142641899006026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2,4(8),9,13(18),14,16-heptaene

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.75871394

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.162875529035055

> <JCHEM_POLAR_SURFACE_AREA>
50.06

> <JCHEM_REFRACTIVITY>
77.16069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anhydropisatin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anhydropisatin

> <CAS>
3187-53-9

$$$$