Mrv0541 05061310402D
22 23 0 0 0 0 999 V2000
2.8579 0.0000 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
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 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
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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
5.0013 -0.4125 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
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 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
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
5.0013 1.2375 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
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 2 0 0 0 0
17 14 1 0 0 0 0
17 15 2 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 2 0 0 0 0
21 1 1 0 0 0 0
21 15 1 0 0 0 0
22 2 1 0 0 0 0
22 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018238
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=CC(OC)=C1C(=O)\C=C\C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+
> <INCHI_KEY>
SJULMVKFURWCFM-VMPITWQZSA-N
> <FORMULA>
C17H16O5
> <MOLECULAR_WEIGHT>
300.3059
> <EXACT_MASS>
300.099773622
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
31.177978498533975
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
3.43
> <JCHEM_LOGP>
2.967852134333333
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.072456305562264
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.956542971744601
> <JCHEM_PKA_STRONGEST_BASIC>
-4.59544427100153
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
83.7652
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.84e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018238
> <GENERIC_NAME>
4,4'-Dihydroxy-2',6'-dimethoxychalcone
$$$$