Mrv0541 05061309402D
11 10 0 0 0 0 999 V2000
1.8711 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 3 1 0 0 0 0
11 5 1 0 0 0 0
11 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037267
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3
> <INCHI_KEY>
JJRUZTXRDDMYGM-UHFFFAOYSA-N
> <FORMULA>
C11H24
> <MOLECULAR_WEIGHT>
156.3083
> <EXACT_MASS>
156.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
22.319279273083374
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-methyldecane
> <ALOGPS_LOGP>
6.14
> <JCHEM_LOGP>
5.196431649000001
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
52.3608
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.50e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
decane, 3-methyl-
> <JCHEM_VEBER_RULE>
1
$$$$