417
  Mrv0541 02241213112D          

 32 35  0  0  0  0            999 V2000
    2.6459    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.7989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6409   -1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -1.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.5011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.7989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -3.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -3.8606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -2.8210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -3.3309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.6761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 23  1  0  0  0  0
  2  3  2  0  0  0  0
  7  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 12 24  1  1  0  0  0
 12 32  1  6  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 18  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07072

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

> <INCHI_KEY>
CNKRZILQBKJWDS-WMFXKJRFSA-N

> <FORMULA>
C18H19F6N5

> <MOLECULAR_WEIGHT>
419.3674

> <EXACT_MASS>
419.154464863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0097918325708437

> <JCHEM_AVERAGE_POLARIZABILITY>
37.242705558513336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.376190653000001

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.572916794019152

> <JCHEM_POLAR_SURFACE_AREA>
59.97

> <JCHEM_REFRACTIVITY>
94.99070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE

$$$$