Mrv1652305152108232D
21 22 0 0 0 0 999 V2000
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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
2.8579 0.0000 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9151 -1.7262 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
0.7145 -0.4125 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
3.5724 -0.4125 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
3.5724 -1.2375 0.0000 C 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
4.6330 -2.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 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
4.3848 -1.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
8 4 1 0 0 0 0
9 2 1 0 0 0 0
10 5 1 0 0 0 0
10 6 2 0 0 0 0
11 4 1 0 0 0 0
11 5 2 0 0 0 0
12 7 2 0 0 0 0
12 10 1 0 0 0 0
13 6 1 0 0 0 0
14 12 1 0 0 0 0
15 3 1 0 0 0 0
15 13 1 0 0 0 0
15 14 1 0 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
18 13 2 0 0 0 0
19 14 2 0 0 0 0
20 7 1 0 0 0 0
20 11 1 0 0 0 0
21 9 1 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015590
> <DATABASE_NAME>
MIME
> <SMILES>
CC(O)CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C15H16O6/c1-8(16)4-11-5-10-6-13(18)15(3,21-9(2)17)14(19)12(10)7-20-11/h5-8,16H,4H2,1-3H3
> <INCHI_KEY>
BVMZQOLNAJZMBO-UHFFFAOYSA-N
> <FORMULA>
C15H16O6
> <MOLECULAR_WEIGHT>
292.287
> <EXACT_MASS>
292.094688235
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.23095854359557
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate
> <ALOGPS_LOGP>
0.94
> <JCHEM_LOGP>
0.23496140366666682
> <ALOGPS_LOGS>
-2.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.524877627120247
> <JCHEM_PKA_STRONGEST_BASIC>
-2.569218525897603
> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002
> <JCHEM_REFRACTIVITY>
75.6342
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$