Mrv1652303202019012D
11 10 0 0 0 0 999 V2000
1.4434 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 -1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -1.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005363
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
> <INCHI_KEY>
RSJKGSCJYJTIGS-UHFFFAOYSA-N
> <FORMULA>
C11H24
> <MOLECULAR_WEIGHT>
156.3083
> <EXACT_MASS>
156.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
22.71259372969989
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
undecane
> <ALOGPS_LOGP>
5.96
> <JCHEM_LOGP>
5.353981217666668
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
52.413199999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.47e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undecane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB005363
> <GENERIC_NAME>
2-Undecane
$$$$