Mrv1909 12102020202D          

 26 25  0  0  0  0            999 V2000
   -0.4145    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.0073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -0.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15997

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26

> <INCHI_KEY>
YVBBRRALBYAZBM-UHFFFAOYSA-N

> <FORMULA>
C8F18

> <MOLECULAR_WEIGHT>
438.059

> <EXACT_MASS>
437.971256934

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.736223526657795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecafluorooctane

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.285573703333332

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.8772

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Perfluorooctane

> <SYNONYMS>
n-Perfluorooctane; Octadecafluorooctane

$$$$