Mrv1652310091702592D
14 14 0 0 0 0 999 V2000
1.4289 2.4750 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
1.4289 0.8250 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 0.8250 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
0.7145 1.2375 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
-0.0000 2.4750 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
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 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
-0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 1 1 0 0 0 0
7 3 1 0 0 0 0
7 5 2 0 0 0 0
7 6 1 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
14 11 2 0 0 0 0
14 12 2 0 0 0 0
14 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304930
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)C1=CC(OS(O)(=O)=O)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5S/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)
> <INCHI_KEY>
CGFRVKXGZRODPA-UHFFFAOYSA-N
> <FORMULA>
C8H8O5S
> <MOLECULAR_WEIGHT>
216.21
> <EXACT_MASS>
216.009244532
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
19.140237448005102
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3-acetylphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
0.7520146666666666
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.903953849327703
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.32122392647849
> <JCHEM_PKA_STRONGEST_BASIC>
-7.409904738106098
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
48.43350000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-acetylphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$