Mrv0541 05061307302D
22 22 0 0 0 0 999 V2000
5.7158 2.4750 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
2.1434 1.2375 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
-0.7145 -1.2375 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 2.4750 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 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
0.7145 -0.4125 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
2.1434 2.0625 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
0.7145 1.2375 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 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 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 7 2 0 0 0 0
14 3 1 0 0 0 0
14 8 1 0 0 0 0
14 9 2 0 0 0 0
15 4 1 0 0 0 0
16 10 1 0 0 0 0
16 11 2 0 0 0 0
17 11 1 0 0 0 0
17 12 2 0 0 0 0
18 12 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
19 18 2 0 0 0 0
20 15 2 0 0 0 0
21 17 1 0 0 0 0
22 5 1 0 0 0 0
22 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012267
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-16-11-17(21)12-18(22-5)19(16)15(4)20/h7,9,11-12,21H,6,8,10H2,1-5H3/b14-9+
> <INCHI_KEY>
JUCDMGAOGQOSAG-NTEUORMPSA-N
> <FORMULA>
C19H26O3
> <MOLECULAR_WEIGHT>
302.4079
> <EXACT_MASS>
302.188194698
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
35.329494784577406
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethan-1-one
> <ALOGPS_LOGP>
4.49
> <JCHEM_LOGP>
4.457938021666667
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.156410148796354
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7680632199683926
> <JCHEM_PKA_STRONGEST_BASIC>
-4.8849820256460825
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
92.95029999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.61e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethanone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012267
> <GENERIC_NAME>
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone
$$$$