Mrv1909 10112215262D          

 25 24  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    7.1230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.9961    0.0000 F   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17022

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
PLWROONZUDKYKG-DOFZRALJSA-N

> <FORMULA>
C21H31F3O

> <MOLECULAR_WEIGHT>
356.473

> <EXACT_MASS>
356.232700107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4575534660340446e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59498082587744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.049124972000001

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.60949712495984

> <JCHEM_PKA_STRONGEST_BASIC>
-9.52831643882026

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
104.51530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17022

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arachidonyltrifluoromethane

> <SYNONYMS>
6,9,12,15-heneicosatetraen-2-one, 1,1,1-trifluoro-, (6z,9z,12z,15z)-; Aacocf3; Arachidonyl trifluoromethyl ketone

$$$$