Mrv1652309272007302D          

 23 25  0  0  0  0            999 V2000
 9997.3992 9997.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8238 9997.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.393910000.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.109410000.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9724 9998.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1188 9998.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9724 9999.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.680910000.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.966510000.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.252010000.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2519 9999.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9664 9999.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6809 9999.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3992 9999.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6847 9999.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6846 9998.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3991 9998.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8245 9999.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1102 9999.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1102 9998.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8245 9998.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5390 9998.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5390 9999.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16  5  1  0  0  0  0
 15  7  1  0  0  0  0
  1 17  1  0  0  0  0
  8  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  1  0  0  0  0
 23 18  1  0  0  0  0
 21  2  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  2  0  0  0  0
 23 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005736

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3

> <INCHI_KEY>
GPQLHGCIAUEJQK-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.982710899314004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6949119239999995

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.682577391910256

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.101287703044229

> <JCHEM_PKA_STRONGEST_BASIC>
-4.520408407750465

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
83.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pectolinarigenin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005736

> <GENERIC_NAME>
Pectolinarigenin

$$$$