Mrv1572003301602222D          

 27 26  0  0  0  0            999 V2000
   -1.1548    1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.3209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8692    0.4959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1548    0.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4403    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    1.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.7334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  2 10  1  1  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000881

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1

> <INCHI_KEY>
PGZUMBJQJWIWGJ-ONAKXNSWSA-N

> <FORMULA>
C16H31N2O8P

> <MOLECULAR_WEIGHT>
410.404

> <EXACT_MASS>
410.181802964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44749415708614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate; phosphoric acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.1625985496666669

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03363375373797

> <JCHEM_PKA_STRONGEST_BASIC>
9.308437965860708

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
84.2034

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oseltamivir; phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000881

> <NAME>
Oseltamivir phosphate

> <DRUG_DRUGBANK_ID>
DB00198

> <DRUG_NAME>
Oseltamivir

> <CAS_NUMBER>
204255-11-8

> <UNII>
4A3O49NGEZ

$$$$