Mrv1652308041601492D
12 11 0 0 0 0 999 V2000
3.8230 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9677 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2533 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1099 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8243 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -1.7309 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 10 1 0 0 0 0
12 3 1 0 0 0 0
12 5 1 0 0 0 0
12 11 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047655
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
> <INCHI_KEY>
HTZWVZNRDDOFEI-UHFFFAOYSA-N
> <FORMULA>
C12H26
> <MOLECULAR_WEIGHT>
170.34
> <EXACT_MASS>
170.203450837
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
24.429235378500966
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-methylundecane
> <ALOGPS_LOGP>
6.85
> <JCHEM_LOGP>
5.641000313999999
> <ALOGPS_LOGS>
-5.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
56.96179999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.92e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methylundecane
> <JCHEM_VEBER_RULE>
1
$$$$