Mrv1572004051603162D          

 23 23  0  0  0  0            999 V2000
    0.8807   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    1.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.5571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9095    0.2876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7602   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.1341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -2.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    1.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -0.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  6  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  2  1  0  0  0  0
  9 14  1  6  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
  8 16  1  1  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 20  3  1  0  0  0  0
  6 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001853

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H]\C(F)=C1\[C@]([H])(O)[C@@]([H])(CO)O[C@@]1([H])N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN3O4.H2O/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17;/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17);1H2/b5-3+;/t6-,8+,9-;/m1./s1

> <INCHI_KEY>
XPYQFIISZQCINN-QVXDJYSKSA-N

> <FORMULA>
C10H14FN3O5

> <MOLECULAR_WEIGHT>
275.236

> <EXACT_MASS>
275.091748726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.702933948492813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3E,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol hydrate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-0.9492481446666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.278054425557038

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.652619963113576

> <JCHEM_PKA_STRONGEST_BASIC>
2.241839331693888

> <JCHEM_POLAR_SURFACE_AREA>
109.37000000000002

> <JCHEM_REFRACTIVITY>
69.13510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3E,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-ol hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001853

> <NAME>
Tezacitabine monohydrate

> <DRUG_DRUGBANK_ID>
DB06433

> <DRUG_NAME>
Tezacitabine

> <CAS_NUMBER>
171176-43-5

> <UNII>
UCC4EQS7WL

$$$$