Mrv0541 05061306282D
10 10 0 0 0 0 999 V2000
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
4 3 2 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 5 1 0 0 0 0
7 6 2 0 0 0 0
8 5 2 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032334
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)C1=C(O)C=C(C)S1
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
> <INCHI_KEY>
IOOPSZCABYNBDZ-UHFFFAOYSA-N
> <FORMULA>
C7H8O2S
> <MOLECULAR_WEIGHT>
156.202
> <EXACT_MASS>
156.02450019
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
15.789719156834888
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(3-hydroxy-5-methylthiophen-2-yl)ethan-1-one
> <ALOGPS_LOGP>
1.86
> <JCHEM_LOGP>
2.436070195333333
> <ALOGPS_LOGS>
-2.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.89818678944955
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.059570767174153
> <JCHEM_PKA_STRONGEST_BASIC>
-4.379356293744164
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
40.3879
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
> <JCHEM_VEBER_RULE>
1
$$$$