Mrv1652305152119102D
33 36 0 0 0 0 999 V2000
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
-2.1434 -2.8875 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 -2.4750 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
0.0000 -2.4750 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
-2.8579 -2.4750 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
-1.4289 -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
0.0000 -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
-0.7145 -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
-3.5724 -2.8875 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
-2.1434 -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
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 O 0 0 0 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 -0.4125 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
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 2 2 0 0 0 0
6 4 1 0 0 0 0
7 3 2 0 0 0 0
7 5 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 2 0 0 0 0
15 9 2 0 0 0 0
15 14 1 0 0 0 0
16 12 2 0 0 0 0
16 14 1 0 0 0 0
17 13 2 0 0 0 0
17 15 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 8 1 0 0 0 0
23 9 1 0 0 0 0
24 16 1 0 0 0 0
25 17 1 0 0 0 0
26 18 2 0 0 0 0
27 18 1 0 0 0 0
28 19 2 0 0 0 0
29 20 2 0 0 0 0
30 21 2 0 0 0 0
31 1 1 0 0 0 0
31 19 1 0 0 0 0
32 10 1 0 0 0 0
32 20 1 0 0 0 0
33 11 1 0 0 0 0
33 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0027453
> <DATABASE_NAME>
MIME
> <SMILES>
COC(=O)C1=CC2=CC(O)=C(C(O)=C2C(=O)O1)C1=C(O)C=C2C=C(OC(=O)C2=C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H12O12/c1-31-19(28)11-5-7-3-9(23)15(17(25)13(7)21(30)33-11)14-8(22)2-6-4-10(18(26)27)32-20(29)12(6)16(14)24/h2-5,22-25H,1H3,(H,26,27)
> <INCHI_KEY>
CMWOSNSYDRYJOE-UHFFFAOYSA-N
> <FORMULA>
C21H12O12
> <MOLECULAR_WEIGHT>
456.315
> <EXACT_MASS>
456.032875826
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
42.14613173455696
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,6',8,8'-tetrahydroxy-3'-(methoxycarbonyl)-1,1'-dioxo-1H,1'H-[7,7'-biisochromene]-3-carboxylic acid
> <ALOGPS_LOGP>
2.62
> <JCHEM_LOGP>
3.5009793093333332
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.60711571200347
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2178483905204764
> <JCHEM_PKA_STRONGEST_BASIC>
-4.153677774641229
> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998
> <JCHEM_REFRACTIVITY>
109.35349999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,6',8,8'-tetrahydroxy-3'-(methoxycarbonyl)-1,1'-dioxo-[7,7'-biisochromene]-3-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$