Mrv0541 02241220502D
20 22 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
4 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
2 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001508
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC1=C2C=COC2=C(O)C2=C1C=CC(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
> <INCHI_KEY>
KDXVVZMYSLWJMA-UHFFFAOYSA-N
> <FORMULA>
C16H14O4
> <MOLECULAR_WEIGHT>
270.28
> <EXACT_MASS>
270.089208936
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.757475831006197
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
4.017484693666666
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.165968657728682
> <JCHEM_PKA_STRONGEST_BASIC>
-3.464875587304793
> <JCHEM_POLAR_SURFACE_AREA>
59.67
> <JCHEM_REFRACTIVITY>
76.6134
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
alloimperatorin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001508
> <GENERIC_NAME>
Alloimperatorin
$$$$