Mrv0541 05061306302D
10 10 0 0 0 0 999 V2000
-0.3297 -0.8227 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
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -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
1.2822 3.1768 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
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
7 1 1 0 0 0 0
7 4 2 0 0 0 0
8 3 1 0 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032400
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC=C(O1)\C=C\C=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+
> <INCHI_KEY>
XYYLGSWUPMPWLD-NSCUHMNNSA-N
> <FORMULA>
C8H8O2
> <MOLECULAR_WEIGHT>
136.1479
> <EXACT_MASS>
136.0524295
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
14.566708455503033
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-3-(5-methylfuran-2-yl)prop-2-enal
> <ALOGPS_LOGP>
1.41
> <JCHEM_LOGP>
1.2372779746666662
> <ALOGPS_LOGS>
-2.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6246497871560055
> <JCHEM_POLAR_SURFACE_AREA>
30.21
> <JCHEM_REFRACTIVITY>
39.6751
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(5-methylfuran-2-yl)prop-2-enal
> <JCHEM_VEBER_RULE>
1
$$$$