Mrv1652305152100082D
26 28 0 0 1 0 999 V2000
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
-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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 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
-1.4289 3.3000 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 -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 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
5 4 1 0 0 0 0
6 4 2 0 0 0 0
9 1 1 0 0 0 0
9 7 2 0 0 0 0
9 8 1 0 0 0 0
10 2 1 0 0 0 0
11 5 2 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
14 6 1 0 0 0 0
15 12 2 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
16 15 1 0 0 0 0
18 11 1 0 0 0 0
18 14 1 0 0 0 0
18 17 1 6 0 0 0
19 10 2 0 0 0 0
20 12 1 0 0 0 0
21 16 2 0 0 0 0
22 17 2 0 0 0 0
23 3 1 0 0 0 0
23 17 1 0 0 0 0
24 10 1 0 0 0 0
14 24 1 1 0 0 0
25 13 1 0 0 0 0
25 18 1 0 0 0 0
14 26 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003900
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(OC(C)=O)C=CC=C2C(=O)C3=C(O)C=C(C)C=C3O[C@]12C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-9-7-12(20)15-13(8-9)25-18(17(22)23-3)11(16(15)21)5-4-6-14(18)24-10(2)19/h4-8,14,20H,1-3H3/t14-,18+/m1/s1
> <INCHI_KEY>
OOXFQLGEGVNXBG-KDOFPFPSSA-N
> <FORMULA>
C18H16O7
> <MOLECULAR_WEIGHT>
344.319
> <EXACT_MASS>
344.089602855
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
33.55769228633815
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (4R,4aS)-4-(acetyloxy)-8-hydroxy-6-methyl-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylate
> <ALOGPS_LOGP>
2.33
> <JCHEM_LOGP>
2.4969661766666666
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.867451621183696
> <JCHEM_PKA_STRONGEST_BASIC>
-5.013511830625631
> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001
> <JCHEM_REFRACTIVITY>
87.6475
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R,4aS)-4-(acetyloxy)-8-hydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$