Mrv0541 05061306482D
10 10 0 0 0 0 999 V2000
-0.8612 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 3.1768 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
-0.1467 2.3518 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
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 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
1.2822 2.3518 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
2 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 3 2 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
8 7 1 0 0 0 0
9 7 2 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032935
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC(=O)C1=CC=CS1
> <INCHI_IDENTIFIER>
InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
> <INCHI_KEY>
YXHIINNJOGKPLF-UHFFFAOYSA-N
> <FORMULA>
C8H10OS
> <MOLECULAR_WEIGHT>
154.229
> <EXACT_MASS>
154.045235632
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
16.629856715737553
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(thiophen-2-yl)butan-1-one
> <ALOGPS_LOGP>
2.42
> <JCHEM_LOGP>
2.5888792196666666
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.195141455372983
> <JCHEM_PKA_STRONGEST_BASIC>
-7.84773623281564
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
42.5786
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)butan-1-one
> <JCHEM_VEBER_RULE>
1
$$$$