60877
  -OEChem-10202218423D

 26 27  0     1  0  0  0  0  0999 V2000
   -3.3375   -1.0942   -0.8826 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.5586   -0.2266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    0.1435    0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    1.9339   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -2.6416    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -0.4738    0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.0143    0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.6636   -0.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -0.8873    0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5657   -1.1113   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -0.1608    0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9080    1.1381    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    0.8624   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.4416    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.2707   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.2541   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -1.7982    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.2899   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.0503   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.7807    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    1.7065    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.9750    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    1.5763   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.4311   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.0073   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.6417   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CO)O[C@@]([H])(CS1)N1C=C(F)C(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1

> <INCHI_KEY>
XQSPYNMVSIKCOC-NTSWFWBYSA-N

> <FORMULA>
C8H10FN3O3S

> <MOLECULAR_WEIGHT>
247.247

> <EXACT_MASS>
247.042690096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02641444104372587

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15483582333278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-imino-1,4-dihydropyrimidin-2-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
0.08247278233333338

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.29466177857758

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.472442868902741

> <JCHEM_PKA_STRONGEST_BASIC>
0.560362041719956

> <JCHEM_POLAR_SURFACE_AREA>
89.14000000000001

> <JCHEM_REFRACTIVITY>
66.77990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$