Mrv0541 02241215572D
14 15 0 0 0 0 999 V2000
-0.3705 0.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 1.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 2 0 0 0 0
2 13 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000628
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2=C(C=C1)C(C)=C(C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3
> <INCHI_KEY>
KAFSSZHADPCOBG-UHFFFAOYSA-N
> <FORMULA>
C12H12O2
> <MOLECULAR_WEIGHT>
188.2225
> <EXACT_MASS>
188.083729628
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.74314723580629
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,7-trimethyl-2H-chromen-2-one
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.991726099
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.002856785458678
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
55.228899999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,7-trimethylchromen-2-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB000628
> <GENERIC_NAME>
Trigoforin
$$$$