44205191
  -OEChem-10051722583D

 39 41  0     1  0  0  0  0  0999 V2000
    1.4746   -2.1784    0.5384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.7139   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    0.8980    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -2.2403    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.0021   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.1582    0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.2606    0.3282 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.9172    1.4107    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    0.7120   -0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4947    1.1094   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    0.0378   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.0901   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    1.3212    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -1.0930   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.1156   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.7499   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.1091    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.2235   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -1.0702    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    1.2625   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.2798    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    0.4579    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093    0.9499   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    1.1745   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.0585   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.7073   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -1.6621    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    2.4144    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.9881    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -1.6684   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.3660   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -2.0594    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    2.1357   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    2.1947   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    2.1755    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.1152    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.9131   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -0.4901    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0196    1.3019    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(C=N1)C1=CC=C(C=C1F)N1C[C@H](CO)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1

> <INCHI_KEY>
QLUWQAFDTNAYPN-LLVKDONJSA-N

> <FORMULA>
C14H17FN4O3

> <MOLECULAR_WEIGHT>
308.313

> <EXACT_MASS>
308.128468586

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.882203056317913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-[3-fluoro-4-(1-methyl-1,4,5,6-tetrahydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.10553086066666675

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608044786855896

> <JCHEM_PKA_STRONGEST_BASIC>
3.3539720657671457

> <JCHEM_POLAR_SURFACE_AREA>
68.61

> <JCHEM_REFRACTIVITY>
77.65920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$