Mrv1909 07122017122D          

 20 20  0  0  0  0            999 V2000
    0.3500   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3749    0.4251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3749    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0749    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    2.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  1  0  0  0
  5  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  7 16  1  1  0  0  0
 12  7  1  0  0  0  0
  8 17  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02600

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1

> <INCHI_KEY>
NENPYTRHICXVCS-YNEHKIRRSA-N

> <FORMULA>
C14H24N2O4

> <MOLECULAR_WEIGHT>
284.3514

> <EXACT_MASS>
284.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.034589081635532

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33328605122536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.8378709448790915

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.034249038178782

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185171899639336

> <JCHEM_PKA_STRONGEST_BASIC>
9.334991063932701

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
74.6857

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oseltamivir acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02600

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oseltamivir acid

> <SYNONYMS>
Oseltamivir carboxylate; Oseltamivir free acid

$$$$