Mrv0541 05041401132D          

 24 25  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -2.6615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  6  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
  9 14  1  6  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
  7 16  1  1  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  1  1  0  0  0  0
 21  2  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  1  0  0  0
  9 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018526

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(Br)=C(\[H])C1=CN(C(=O)N=C1O)[C@@]1([H])C[C@]([H])(O)[C@@]([H])(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

> <INCHI_KEY>
ODZBBRURCPAEIQ-PIXDULNESA-N

> <FORMULA>
C11H13BrN2O5

> <MOLECULAR_WEIGHT>
333.135

> <EXACT_MASS>
332.000784183

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.560446795525074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-bromoethenyl]-4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.12906663033333277

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.894901376829196

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.541684050642734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083820579031

> <JCHEM_POLAR_SURFACE_AREA>
102.59000000000002

> <JCHEM_REFRACTIVITY>
67.99839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
helpin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Brivudine

> <CAS>
69304-47-8

$$$$