Mrv1909 11011915262D          

 34 34  0  0  0  0            999 V2000
   -1.7871   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0727    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3562   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2139   -0.4114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2139   -1.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6450   -0.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  1  0  0  0
  8  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  6  0  0  0
  9 10  1  6  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  1  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11888

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OC)[C@H](O)COC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1

> <INCHI_KEY>
UKTIJASCFRNWCB-RMIBSVFLSA-N

> <FORMULA>
C21H36N4O8

> <MOLECULAR_WEIGHT>
472.5325

> <EXACT_MASS>
472.253314148

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.12358937447257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-1.7661449135999419

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03000286070873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9568405890765583

> <JCHEM_PKA_STRONGEST_BASIC>
11.53623332942353

> <JCHEM_POLAR_SURFACE_AREA>
193.28999999999996

> <JCHEM_REFRACTIVITY>
128.01739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-4-amino-5-acetamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11888

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Laninamivir octanoate

$$$$