448
  Mrv0541 02241213112D          

 31 33  0  0  0  0            999 V2000
   -4.9182   -1.2531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.2531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.3969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3458   -0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -0.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5121   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    0.8094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.0156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.6344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 30  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  1  0  0  0
 19 31  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07081

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1

> <INCHI_KEY>
FDEXEPZGMKFCTG-PSASIEDQSA-N

> <FORMULA>
C17H17F6N5O

> <MOLECULAR_WEIGHT>
421.3402

> <EXACT_MASS>
421.133729421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838562344408053

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85568820184191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.795329184333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784926661688742

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
102.18200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

$$$$