Mrv1652309042000392D
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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
6.4302 -0.4125 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
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
7 1 1 0 0 0 0
7 3 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
10 9 2 0 0 0 0
11 4 1 0 0 0 0
12 6 1 0 0 0 0
13 6 1 0 0 0 0
13 7 1 0 0 0 0
14 5 2 0 0 0 0
15 11 2 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
21 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021229
> <DATABASE_NAME>
foodb
> <SMILES>
OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2
> <INCHI_KEY>
FSYDWKPCKNCRDI-UHFFFAOYSA-N
> <FORMULA>
C15H14O6
> <MOLECULAR_WEIGHT>
290.2681
> <EXACT_MASS>
290.07903818
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
28.518767926429717
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
> <ALOGPS_LOGP>
0.88
> <JCHEM_LOGP>
1.566405549333333
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.557559694337396
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.959394720800539
> <JCHEM_PKA_STRONGEST_BASIC>
-3.274792033089616
> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001
> <JCHEM_REFRACTIVITY>
74.11010000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
luteoforol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021229
> <GENERIC_NAME>
Luteoforol
$$$$