Mrv1909 01172001362D          

 27 24  0  0  0  0            999 V2000
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    3.7332    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    3.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.3440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6870    0.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0195   -0.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2745   -1.1286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0995   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -0.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -3.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -2.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4  9  1  6  0  0  0
  5 12  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
  6 26  1  6  0  0  0
  6 27  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001847

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[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/C15H28N4O4.3H2O/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);3*1H2/t9-,10+,11+,12-,13+;;;/m0.../s1

> <INCHI_KEY>
RFUCJKFZFXNIGB-ZBBHRWOZSA-N

> <FORMULA>
C15H34N4O7

> <MOLECULAR_WEIGHT>
382.458

> <EXACT_MASS>
382.242749451

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004107076629755553

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98353700165743

> <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 trihydrate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-2.121477642212543

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001847

> <NAME>
Peramivir hydrate

> <DRUG_DRUGBANK_ID>
DB06614

> <DRUG_NAME>
Peramivir

> <CAS_NUMBER>
1041434-82-5

> <UNII>
QW7Y7ZR15U

$$$$