Mrv0541 05061309402D
23 25 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
9 2 2 0 0 0 0
9 3 1 0 0 0 0
9 6 1 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 4 2 0 0 0 0
11 5 1 0 0 0 0
12 7 2 0 0 0 0
13 7 1 0 0 0 0
14 12 1 0 0 0 0
15 10 1 0 0 0 0
15 14 1 0 0 0 0
16 13 2 0 0 0 0
17 14 2 0 0 0 0
17 16 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 15 2 0 0 0 0
21 16 1 0 0 0 0
22 1 1 0 0 0 0
22 13 1 0 0 0 0
23 8 1 0 0 0 0
23 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016262
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-22-13-7-12(19)14-15(20)10(8-23-17(14)16(13)21)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3
> <INCHI_KEY>
QALFGMCBICJHPI-UHFFFAOYSA-N
> <FORMULA>
C17H16O6
> <MOLECULAR_WEIGHT>
316.3053
> <EXACT_MASS>
316.094688244
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
31.372657411885037
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
3.014555513333333
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.727573145065552
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11227818223101
> <JCHEM_PKA_STRONGEST_BASIC>
-3.835743676744344
> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001
> <JCHEM_REFRACTIVITY>
82.7407
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016262
> <GENERIC_NAME>
5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone
$$$$