Mrv1652305152101282D
21 23 0 0 0 0 999 V2000
1.4289 3.3000 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 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
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 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
0.7145 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
2.1434 2.0625 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
2.8579 2.4750 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 3 2 0 0 0 0
7 4 2 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
10 5 2 0 0 0 0
11 6 1 0 0 0 0
12 8 2 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
14 9 2 0 0 0 0
15 11 2 0 0 0 0
15 14 1 0 0 0 0
16 7 1 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
19 13 2 0 0 0 0
20 2 1 0 0 0 0
20 14 1 0 0 0 0
21 10 1 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006160
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=C(O)C=C(C)C2=C1OC1=CC(O)=CC(O)=C1C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c1-6-3-9(18)14(20-2)15-11(6)13(19)12-8(17)4-7(16)5-10(12)21-15/h3-5,16-18H,1-2H3
> <INCHI_KEY>
WUIPYLGVSMHSGE-UHFFFAOYSA-N
> <FORMULA>
C15H12O6
> <MOLECULAR_WEIGHT>
288.255
> <EXACT_MASS>
288.063388106
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
28.20069711361963
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,6,8-trihydroxy-4-methoxy-1-methyl-9H-xanthen-9-one
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
3.054694379
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.197768550174105
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.444257847753263
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7875682445053003
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
74.26340000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,6,8-trihydroxy-4-methoxy-1-methylxanthen-9-one
> <JCHEM_VEBER_RULE>
0
$$$$