5282192
  -OEChem-10051722383D

 33 34  0     1  0  0  0  0  0999 V2000
    3.5207   -3.9815   -0.5147 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.2824    1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -0.0978   -1.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    0.9802   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265   -3.0121    1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.3722    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.3646    0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.0388    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    2.3521    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.7448   -1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3270    0.0280   -0.6769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3748    0.8942    0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9138   -0.8541    0.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6066   -2.2909    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.0902    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    2.3279    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -0.0673    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    1.2596    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.2771    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -2.4091   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    1.7127   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -0.5376   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    1.7465    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.8481    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -2.3450   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -2.7708   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.1984   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    1.4079    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -1.0351    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    3.2700    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -3.9245    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -1.2376    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.5165   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11998

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=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-HQNLTJAPSA-N

> <FORMULA>
C11H13BrN2O6

> <MOLECULAR_WEIGHT>
349.137

> <EXACT_MASS>
347.995699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42301474321485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.3972054976666666

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.62015196435527

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.736453544015816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996409893936

> <JCHEM_POLAR_SURFACE_AREA>
119.33000000000001

> <JCHEM_REFRACTIVITY>
69.18740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorivudine

> <JCHEM_VEBER_RULE>
0

$$$$