Mrv1718006181811062D          

 24 24  0  0  0  0            999 V2000
   -1.3974    0.2019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7300    0.6869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0625    0.2020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3175   -0.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1425   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -2.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    2.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    0.6145    0.0000 C   0  0  2  0  0  0  0  0  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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  6  0  0  0
  2  9  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06614

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1

> <INCHI_KEY>
XRQDFNLINLXZLB-CKIKVBCHSA-N

> <FORMULA>
C15H28N4O4

> <MOLECULAR_WEIGHT>
328.4072

> <EXACT_MASS>
328.211055404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84770949633349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R)-4-carbamimidamido-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-2.121477642212543

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.58599317291571

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.09370159477095

> <JCHEM_PKA_STRONGEST_BASIC>
12.46337485663902

> <JCHEM_POLAR_SURFACE_AREA>
148.52999999999997

> <JCHEM_REFRACTIVITY>
94.46039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peramivir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06614

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00645; DB03655

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Peramivir

> <SYNONYMS>
Peramivir; Peramivir anhydrous

> <PRODUCTS>
Alpivab; Rapivab

> <INTERNATIONAL_BRANDS>
Peramiflu; Rapiacta; Rapivab

> <SALTS>
Peramivir hydrate

$$$$