Pimpinellin 
  Mrv2104 06072104202D          
 
 18 20  0  0  0  0            999 V2000
   16.3231  -10.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0382  -10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1374  -11.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0520   -9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7466  -10.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9889  -10.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155  -11.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   -9.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7706   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5065  -10.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -9.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3506   -8.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4790   -9.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735  -10.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1878   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000243

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

> <INCHI_KEY>
BQPRWZCEKZLBHL-UHFFFAOYSA-N

> <FORMULA>
C13H10O5

> <MOLECULAR_WEIGHT>
246.218

> <EXACT_MASS>
246.052823422

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3731445064087608e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
23.875459923160136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6271404846666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8622042994971286

> <JCHEM_POLAR_SURFACE_AREA>
57.9

> <JCHEM_REFRACTIVITY>
63.31610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimpinellin

> <JCHEM_VEBER_RULE>
0

$$$$