Mrv0541 05061310162D
12 12 0 0 0 0 999 V2000
1.9967 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 2 0 0 0 0
8 1 1 0 0 0 0
8 2 1 0 0 0 0
8 3 2 0 0 0 0
9 5 1 0 0 0 0
9 7 2 0 0 0 0
10 4 1 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0038184
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)=CCC(=O)C1=COC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
> <INCHI_KEY>
MGIXHQSSTZKVOO-UHFFFAOYSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.2011
> <EXACT_MASS>
164.083729628
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
17.450481398727334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(furan-3-yl)-4-methylpent-3-en-1-one
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
2.142251647
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.741516861114807
> <JCHEM_PKA_STRONGEST_BASIC>
-4.117975690635946
> <JCHEM_POLAR_SURFACE_AREA>
30.21
> <JCHEM_REFRACTIVITY>
48.2017
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
egomaketone
> <JCHEM_VEBER_RULE>
1
$$$$