Mrv0541 05061305082D
15 14 0 0 0 0 999 V2000
4.3461 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6342 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9197 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3474 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0618 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4908 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -2.4454 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 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030300
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3
> <INCHI_KEY>
HXUYUZCPGPKNGS-UHFFFAOYSA-N
> <FORMULA>
C15H32
> <MOLECULAR_WEIGHT>
212.4146
> <EXACT_MASS>
212.250401024
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
30.78895563893811
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-methyltetradecane
> <ALOGPS_LOGP>
8.27
> <JCHEM_LOGP>
6.974706309
> <ALOGPS_LOGS>
-6.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
70.7648
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.03e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methyltetradecane
> <JCHEM_VEBER_RULE>
0
$$$$