Mrv1718005021811282D          

 48 43  0  0  0  0            999 V2000
   -7.5405    8.0801    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.9988    7.2784    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.1298    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    1.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185   -1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    5.6888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    4.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    3.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    2.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1102    1.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956    2.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    2.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    3.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6497    2.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    3.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    2.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    2.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    3.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    4.4513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -1.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392    6.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100    6.1013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.8296    6.5169    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 20 25  1  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 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 34  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
  9 10  1  0  0  0  0
 36 44  1  0  0  0  0
 10 11  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  0  0  0  0
  9 46  2  0  0  0  0
 12 13  1  0  0  0  0
  9 47  1  0  0  0  0
 13 14  1  0  0  0  0
  9 48  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  4   1   1   2   1  47  -1  48  -1
M  END
> <DATABASE_ID>
DBSALT002691

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.[Na+].[Na+].COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4COP([O-])([O-])=O)C=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FN6O9P.2Na.6H2O/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4;;;;;;;;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);;;6*1H2/q;2*+1;;;;;;/p-2

> <INCHI_KEY>
ZQGJCHHKJNSPMS-UHFFFAOYSA-L

> <FORMULA>
C23H36FN6Na2O15P

> <MOLECULAR_WEIGHT>
732.52

> <EXACT_MASS>
732.1755682

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
53.58012298008609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium hexahydrate [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]methyl phosphate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
1.4584369746612817

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505269006246614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4568802666130738

> <JCHEM_PKA_STRONGEST_BASIC>
2.709503711199088

> <JCHEM_POLAR_SURFACE_AREA>
192.38000000000002

> <JCHEM_REFRACTIVITY>
134.8518

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium hexahydrate [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]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002691

> <NAME>
Fostamatinib disodium

> <DRUG_DRUGBANK_ID>
DB12010

> <DRUG_NAME>
Fostamatinib

> <CAS_NUMBER>
914295-16-2

> <UNII>
86EEZ49YVB

$$$$