Mrv1533004191516012D
22 24 0 0 0 0 999 V2000
0.7145 -3.7125 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
1.4289 -2.4750 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
2.1434 -0.4125 0.0000 O 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
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 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
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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
3.5724 -2.8875 0.0000 O 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
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
10 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
7 21 1 0 0 0 0
21 22 2 0 0 0 0
3 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250926
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(OC)C(OC)=CC=C3OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3
> <INCHI_KEY>
VYRIGRQQKUZPEX-UHFFFAOYSA-N
> <FORMULA>
C16H14O6
> <MOLECULAR_WEIGHT>
302.282
> <EXACT_MASS>
302.079038171
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
30.29326827933449
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one
> <ALOGPS_LOGP>
2.77
> <JCHEM_LOGP>
2.833061101666667
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.292427642469553
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6803414411642206
> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001
> <JCHEM_REFRACTIVITY>
78.1868
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-1,2,6-trimethoxyxanthen-9-one
> <JCHEM_VEBER_RULE>
0
$$$$