Mrv1533007131516382D
11 10 0 0 0 0 999 V2000
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 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
5 3 1 0 0 0 0
6 5 2 0 0 0 0
7 6 1 0 0 0 0
8 4 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303841
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CC)=C(/[H])CC(=O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5-
> <INCHI_KEY>
VWYBQOFZVSNDAW-WAYWQWQTSA-N
> <FORMULA>
C8H12O
> <MOLECULAR_WEIGHT>
124.183
> <EXACT_MASS>
124.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
14.741556620123795
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5Z)-octa-1,5-dien-3-one
> <ALOGPS_LOGP>
1.97
> <JCHEM_LOGP>
2.5348930006666666
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.79738160237854
> <JCHEM_PKA_STRONGEST_BASIC>
-4.840552773470602
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
40.389
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-octa-1,5-dien-3-one
> <JCHEM_VEBER_RULE>
1
$$$$