Mrv1652305152106222D
24 26 0 0 1 0 999 V2000
0.7145 2.8875 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
-0.7145 -0.4125 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
2.1434 1.2375 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
-0.0000 -0.0000 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 2 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
-0.3356 2.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
8 5 2 0 0 0 0
8 6 1 0 0 0 0
8 7 1 0 0 0 0
9 3 2 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
12 4 1 0 0 0 0
13 10 2 0 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
14 13 1 0 0 0 0
16 9 1 0 0 0 0
16 12 1 0 0 0 0
16 15 1 6 0 0 0
17 7 1 0 0 0 0
18 10 1 0 0 0 0
12 19 1 1 0 0 0
20 14 2 0 0 0 0
21 15 2 0 0 0 0
22 1 1 0 0 0 0
22 15 1 0 0 0 0
23 11 1 0 0 0 0
23 16 1 0 0 0 0
12 24 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0012973
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C=CC=C2C(=O)C3=C(O)C=C(CO)C=C3O[C@]12C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3/t12-,16+/m1/s1
> <INCHI_KEY>
PMHCAQUSIVAZPO-WBMJQRKESA-N
> <FORMULA>
C16H14O7
> <MOLECULAR_WEIGHT>
318.281
> <EXACT_MASS>
318.073952791
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
30.333599904589995
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (4R,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylate
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
0.7750696096666672
> <ALOGPS_LOGS>
-2.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.23860476249202
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602296791832721
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9048279459226425
> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999
> <JCHEM_REFRACTIVITY>
80.27069999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.71e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$