65028
  Mrv0541 02231214302D          

 22 22  0  0  1  0            999 V2000
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  7  5  1  6  0  0  0
  5 17  1  0  0  0  0
  8  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00198

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VSZGPKBBMSAYNT-RRFJBIMHSA-N

> <FORMULA>
C16H28N2O4

> <MOLECULAR_WEIGHT>
312.4045

> <EXACT_MASS>
312.204907394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9951085184509869

> <JCHEM_AVERAGE_POLARIZABILITY>
34.641509079598634

> <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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.1625985496666669

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.033633753737975

> <JCHEM_PKA_STRONGEST_BASIC>
9.308437965860708

> <JCHEM_POLAR_SURFACE_AREA>
90.64999999999999

> <JCHEM_REFRACTIVITY>
84.20340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00198

> <SECONDARY_ACCESSION_NUMBERS>
APRD01148

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oseltamivir

> <SYNONYMS>
(−)-oseltamivir; 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-; Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate; Oseltamivir; Oséltamivir; Oseltamivirum

> <PRODUCTS>
Ach-oseltamivir Phosphate; Ag-oseltamivir; Ebilfumin; Jamp Oseltamivir; Mar-oseltamivir; Mint-oseltamivir; Mylan-oseltamivir; Nat-oseltamivir; Oseltamavir Phosphate; Oseltamivir; Oseltamivir Phosphate; Oseltamivir Phosphate Capsules; Oseltamivir Phosphate for Oral Suspension; Oseltamivir Powder for Oral Suspension; Oseltamivir phosphate; Tamiflu; Tamiflu Oral Suspension

> <INTERNATIONAL_BRANDS>
Tamiflu

> <SALTS>
Oseltamivir phosphate

$$$$