VX2
  Mrv0541 02241214162D          

 26 29  0  0  0  0            999 V2000
   -3.2905    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.7333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.7548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.3687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -0.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  2  0  0  0  0
  9 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 11 18  2  0  0  0  0
 12  7  2  0  0  0  0
 13 21  1  0  0  0  0
 16  1  1  0  0  0  0
 17  1  1  0  0  0  0
 18  5  1  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 25 26  1  0  0  0  0
 26  6  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08708

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=CC(=C1)C1=NN=C2C=CC(NC3CCCCC3)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)

> <INCHI_KEY>
XYYDXQCAYXOGQT-UHFFFAOYSA-N

> <FORMULA>
C18H18F3N5

> <MOLECULAR_WEIGHT>
361.3642

> <EXACT_MASS>
361.151430216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0844408430170644e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02002441918697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.4616458806666675

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.417967896289053

> <JCHEM_PKA_STRONGEST_BASIC>
1.5792825824699195

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
116.58659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08708

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine

$$$$