Mrv1652307301620582D
13 12 0 0 0 0 999 V2000
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 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 5 1 0 0 0 0
12 10 1 0 0 0 0
13 3 1 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00848
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCC(C)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3
> <INCHI_KEY>
UZTXSMATBUWDDZ-UHFFFAOYSA-N
> <FORMULA>
C13H28
> <MOLECULAR_WEIGHT>
184.367
> <EXACT_MASS>
184.219100902
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
26.536239709675563
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyldodecane
> <ALOGPS_LOGP>
7.41
> <JCHEM_LOGP>
6.0855689790000005
> <ALOGPS_LOGS>
-6.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
61.562799999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.67e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyldodecane
> <JCHEM_VEBER_RULE>
1
> <LMDB_ID>
LMDB00848
> <GENERIC_NAME>
4-Methyldodecane
$$$$