Mrv1572004221607042D          

 26 27  0  0  1  0            999 V2000
   -4.3455   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.5629    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    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
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    0.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 10 14  1  6  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  1  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20  6  1  0  0  0  0
 20 10  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
  6 23  1  6  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
 10 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020820

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1-/t6-,7-,8+,10+/m1/s1

> <INCHI_KEY>
GCQYYIHYQMVWLT-YNYOGKQOSA-N

> <FORMULA>
C11H13BrN2O6

> <MOLECULAR_WEIGHT>
349.137

> <EXACT_MASS>
347.995699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.81193777005267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(Z)-2-bromoethenyl]-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.0297046933333336

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.553223483420506

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.231360153548756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980299834994783

> <JCHEM_POLAR_SURFACE_AREA>
122.82000000000001

> <JCHEM_REFRACTIVITY>
69.50909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(Z)-2-bromoethenyl]-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bravavir

> <CAS>
77181-69-2

$$$$