Mrv0541 05061310282D
21 23 0 0 0 0 999 V2000
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 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
1.4289 0.8250 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
5.0013 2.0625 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
6.4302 1.2375 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
1.4289 2.4750 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
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
7.1447 0.8250 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
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
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
9 1 2 0 0 0 0
9 2 1 0 0 0 0
9 5 1 0 0 0 0
10 5 1 0 0 0 0
10 8 1 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
13 6 1 0 0 0 0
14 7 2 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
16 10 1 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 16 2 0 0 0 0
21 8 1 0 0 0 0
21 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017806
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(CC2COC3=CC(O)=CC(O)=C3C2=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2
> <INCHI_KEY>
FIASLUPJXGTCKM-UHFFFAOYSA-N
> <FORMULA>
C16H14O5
> <MOLECULAR_WEIGHT>
286.2794
> <EXACT_MASS>
286.084123558
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
28.37544250507686
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
3.1722267789999994
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.486255759802932
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.910216475688456
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862547305038265
> <JCHEM_POLAR_SURFACE_AREA>
86.99
> <JCHEM_REFRACTIVITY>
76.2775
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017806
> <GENERIC_NAME>
(-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone
$$$$