Sayanedine 
  Mrv2104 06072104202D          
 
 22 24  0  0  0  0            999 V2000
   15.3057   -9.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9776  -10.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512  -10.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2678   -9.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6908   -9.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9707  -11.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382   -9.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479  -11.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581   -8.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4039  -10.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6839  -11.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8450   -9.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1319  -10.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4005  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1171   -9.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1319   -8.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -9.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1102  -11.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8302  -10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -9.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7021   -8.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9855   -9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000232

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3

> <INCHI_KEY>
JSDXTLJPMLRQOB-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.294

> <EXACT_MASS>
298.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035846600524559085

> <JCHEM_AVERAGE_POLARIZABILITY>
30.834655925562977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.7186605016666663

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.443992428443641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.502711415347027

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
80.64750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sayanedine

> <JCHEM_VEBER_RULE>
0

$$$$