Mrv1572004191603532D
17 16 0 0 0 0 999 V2000
0.8250 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 4 1 0 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
16 5 1 0 0 0 0
17 5 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0251565
> <DATABASE_NAME>
hmdb
> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
> <INCHI_IDENTIFIER>
InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17
> <INCHI_KEY>
NJCBUSHGCBERSK-UHFFFAOYSA-N
> <FORMULA>
C5F12
> <MOLECULAR_WEIGHT>
288.036
> <EXACT_MASS>
287.980837956
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
11.379949651188932
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
dodecafluoropentane
> <ALOGPS_LOGP>
3.28
> <JCHEM_LOGP>
4.183645560333334
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
26.873199999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
perfluoropentane
> <JCHEM_VEBER_RULE>
1
$$$$