Mrv0541 05061305372D
19 19 0 0 0 0 999 V2000
3.4256 5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 4.0018 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
1.9967 2.7643 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
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 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
0.0059 -1.5764 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 1.9393 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
0.8264 -1.6626 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
1.3113 -0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -2.4163 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 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 3 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 8 2 0 0 0 0
12 9 1 0 0 0 0
13 7 1 0 0 0 0
14 10 2 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
16 13 2 0 0 0 0
17 15 2 0 0 0 0
18 2 1 0 0 0 0
18 15 1 0 0 0 0
19 12 1 0 0 0 0
19 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002925
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11H,3-5H2,1-2H3/b11-9-
> <INCHI_KEY>
YFUCCGZVKDFREC-LUAWRHEFSA-N
> <FORMULA>
C15H16O4
> <MOLECULAR_WEIGHT>
260.2851
> <EXACT_MASS>
260.104859
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
28.146527849157074
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoate
> <ALOGPS_LOGP>
3.27
> <JCHEM_LOGP>
3.6286604713333332
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.354474284408793
> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005
> <JCHEM_REFRACTIVITY>
72.94429999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002925
> <GENERIC_NAME>
Dihydrowyerone
$$$$