Mrv0541 07091309142D
19 20 0 0 0 0 999 V2000
6.4302 -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
6.4302 -0.4125 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
3.5724 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
5.7158 0.0000 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
3.5724 1.2375 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
2.1434 -0.4125 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 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
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
17 14 1 0 0 0 0
19 11 1 0 0 0 0
19 15 1 0 0 0 0
19 18 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0061039
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
> <INCHI_KEY>
QARQPIWTMBRJFX-UHFFFAOYSA-N
> <FORMULA>
C15H14O3S
> <MOLECULAR_WEIGHT>
274.335
> <EXACT_MASS>
274.066365004
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.86908416543548
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-diphenylmethanesulfinylacetic acid
> <ALOGPS_LOGP>
2.43
> <JCHEM_LOGP>
2.3397770540000002
> <ALOGPS_LOGS>
-2.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.698089292138413
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063800447373576
> <JCHEM_PKA_STRONGEST_BASIC>
-6.908461302678129
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
75.5664
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diphenylmethanesulfinylacetic acid
> <JCHEM_VEBER_RULE>
0
$$$$