Mrv0541 02271201262D
21 23 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 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
4.2868 0.8250 0.0000 C 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
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
9 3 1 0 0 0 0
9 5 2 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
12 6 2 0 0 0 0
12 11 1 0 0 0 0
13 6 1 0 0 0 0
14 8 2 0 0 0 0
14 12 1 0 0 0 0
15 8 1 0 0 0 0
15 13 2 0 0 0 0
16 7 1 0 0 0 0
17 10 1 0 0 0 0
18 13 1 0 0 0 0
19 16 2 0 0 0 0
20 1 1 0 0 0 0
20 15 1 0 0 0 0
21 14 1 0 0 0 0
21 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029949
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3
> <INCHI_KEY>
MYVNFPJTNYAPDH-UHFFFAOYSA-N
> <FORMULA>
C16H12O5
> <MOLECULAR_WEIGHT>
284.2635
> <EXACT_MASS>
284.068473494
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
28.401962682152146
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-one
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
2.451756284
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.892802351228932
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.170182665454659
> <JCHEM_PKA_STRONGEST_BASIC>
-4.9008212207884485
> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001
> <JCHEM_REFRACTIVITY>
85.52629999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stevenin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029949
> <GENERIC_NAME>
Stevenin
$$$$