72165232
  -OEChem-07282210493D

 43 45  0     1  0  0  0  0  0999 V2000
    2.7286    2.9906    1.1853 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    2.8671   -0.9778 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    4.2345   -0.0325 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798   -0.7298   -0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -2.8635    0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1490    0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    1.3758   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.9049    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.4018   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -1.9670    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7819   -0.7596   -0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -1.3294    0.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9096   -2.7885    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -1.2314    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -2.2087   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078   -0.7686   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.5670    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.9181    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.3802    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.0719    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376    2.2672   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.9769    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -0.8094    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -1.9730    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636    0.4077   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -0.7557   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225   -0.7579   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195   -0.7606    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -3.2433    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -3.3701   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.6929    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.7762   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768   -2.7626   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.2266   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -0.1659    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.3046   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624   -3.8409    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.8575    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.4449    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    3.3023   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.8602    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161   -2.9539    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220    1.3871   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBYYWUUUGCNAHQ-LLVKDONJSA-N/SDF?record_type=3d

> <SMILES>
FC(F)(F)C1=CN=C(NC2=CN=C(C=N2)C#N)C=C1NC[C@H]1CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1

> <INCHI_KEY>
YBYYWUUUGCNAHQ-LLVKDONJSA-N

> <FORMULA>
C16H16F3N7O

> <MOLECULAR_WEIGHT>
379.347

> <EXACT_MASS>
379.136842652

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2406750575682928

> <JCHEM_AVERAGE_POLARIZABILITY>
35.349287900804455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-({[(2R)-morpholin-2-yl]methyl}amino)-5-(trifluoromethyl)pyridin-2-yl]amino}pyrazine-2-carbonitrile

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.9164636623468211

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20015919670926

> <JCHEM_PKA_STRONGEST_BASIC>
8.306901959317674

> <JCHEM_POLAR_SURFACE_AREA>
107.78

> <JCHEM_REFRACTIVITY>
91.68670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$