122585383
  -OEChem-12152015023D

 41 42  0     1  0  0  0  0  0999 V2000
    5.1361   -0.9465   -1.3993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -3.2040    1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.0040    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.0393    1.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.4634   -0.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.7809    0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    3.0882    2.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -0.8480    0.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8788    0.3992    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    0.3794   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -2.0927    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.7307    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    1.6788   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.0680    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.6866   -3.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.3314    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    0.6584    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    1.9116    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988    0.4306   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.6376   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.7266   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.4853    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.3285    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -0.4628   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.2487   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -1.8901    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -2.3985   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.4693    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.8953    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.2570    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.9488    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.8066   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.5354   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.5953   -3.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    2.6229   -3.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    0.8593   -3.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -3.9413    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.1649   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.5596   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    3.7748    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    3.2299    2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC[C@@](C)(CO)NC1=NC(N)=NC2=C1N=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m0/s1

> <INCHI_KEY>
HTCJUBZBSJQWBW-AWEZNQCLSA-N

> <FORMULA>
C14H20FN5O

> <MOLECULAR_WEIGHT>
293.346

> <EXACT_MASS>
293.165188447

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003294780496117952

> <JCHEM_AVERAGE_POLARIZABILITY>
30.509090515348937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl}amino)-2-methylhexan-1-ol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.071747504666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.29163535362203

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.637319882587308

> <JCHEM_PKA_STRONGEST_BASIC>
3.288368647332535

> <JCHEM_POLAR_SURFACE_AREA>
96.95

> <JCHEM_REFRACTIVITY>
80.71699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$