Mrv1718005041818512D          

 47 51  0  0  0  0            999 V2000
   -3.1600    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.0612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    2.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    3.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7515    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    4.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1639    3.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9265    4.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1639    2.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    4.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    3.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    4.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    4.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    2.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  1  0  0  0  0
 36 46  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 43  1  6  0  0  0
 40 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 44  1  6  0  0  0
 46 45  1  0  0  0  0
 46 47  2  0  0  0  0
 41  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02096

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H31FN6O12/c1-28(2)26(41)35(47-25-19(38)17(36)18(37)21(45-25)24(39)40)23-13(46-28)6-7-16(33-23)32-22-12(29)10-30-27(34-22)31-11-8-14(42-3)20(44-5)15(9-11)43-4/h6-10,17-19,21,25,36-38H,1-5H3,(H,39,40)(H2,30,31,32,33,34)/t17-,18-,19+,21-,25?/m0/s1

> <INCHI_KEY>
UBUGQRMXWLGJNJ-JFNLGUQQSA-N

> <FORMULA>
C28H31FN6O12

> <MOLECULAR_WEIGHT>
662.584

> <EXACT_MASS>
662.198398625

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.30200992631694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.050762053419428

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.515525777466921

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.122417692502247

> <JCHEM_PKA_STRONGEST_BASIC>
2.486038942700974

> <JCHEM_POLAR_SURFACE_AREA>
236.40999999999994

> <JCHEM_REFRACTIVITY>
154.00020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02096

> <NAME>
R406 N-glucuronide

$$$$