Mrv1718005041818542D          

 45 49  0  0  0  0            999 V2000
   -3.1601    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.0617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -4.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8199   -3.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -3.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5342   -2.9219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2485   -4.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9628   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627   -4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -5.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -5.8086    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
 25 32  1  0  0  0  0
 32 33  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
 34 35  1  0  0  0  0
 35 44  1  1  0  0  0
 34 36  1  0  0  0  0
 37 40  1  1  0  0  0
 38 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
 39 37  1  0  0  0  0
 35 39  1  0  0  0  0
 39 42  1  6  0  0  0
 44 43  1  0  0  0  0
 44 45  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02097

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4)C=C3)=N2)=CC(OC)=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29FN6O11/c1-27(2)25(40)33-22-12(45-27)5-6-15(32-22)31-21-11(28)9-29-26(34-21)30-10-7-13(41-3)19(14(8-10)42-4)43-24-18(37)16(35)17(36)20(44-24)23(38)39/h5-9,16-18,20,24,35-37H,1-4H3,(H,38,39)(H3,29,30,31,32,33,34,40)/t16-,17-,18+,20-,24?/m0/s1

> <INCHI_KEY>
JWURLJIMAQXVFK-RKCCTDMXSA-N

> <FORMULA>
C27H29FN6O11

> <MOLECULAR_WEIGHT>
632.558

> <EXACT_MASS>
632.187833941

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.67791652563311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.1113249267539012

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.877546760665169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2051859025027167

> <JCHEM_PKA_STRONGEST_BASIC>
2.5091216200940263

> <JCHEM_POLAR_SURFACE_AREA>
235.96999999999994

> <JCHEM_REFRACTIVITY>
149.53410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-(4-{[4-({2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl}amino)-5-fluoropyrimidin-2-yl]amino}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02097

> <NAME>
R529 O-glucuronide

$$$$