9837769
  -OEChem-10212212073D

 26 27  0     1  0  0  0  0  0999 V2000
    3.3412    1.0956    0.8750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -2.5583    0.2233 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -0.1454   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -1.9241    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    2.6406   -0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.4718   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.0158   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.6600    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.8837   -0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5709    1.1076    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    0.1589   -0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9066   -1.1401   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.8641    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.4411   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -1.2708    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.2524    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.7953   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.0453    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.2847    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.7766   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.9642   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -1.7126   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.5790    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -2.7519    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    0.0122    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.6377    0.1919 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>
DB12753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1OC(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)

> <INCHI_KEY>
XQSPYNMVSIKCOC-UHFFFAOYSA-N

> <FORMULA>
C8H10FN3O3S

> <MOLECULAR_WEIGHT>
247.24

> <EXACT_MASS>
247.042690531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02641444104372587

> <JCHEM_AVERAGE_POLARIZABILITY>
21.90116099750714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[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

$$$$