Mrv1909 12241913562D          

 22 21  0  0  0  0            999 V2000
   -2.3650   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7940    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4930   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  9  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
 13  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03757

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)[C@H](C)N([H])C(=O)[C@H](C)N([H])C(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1

> <INCHI_KEY>
OAXZAMSRJZWMEV-BQBZGAKWSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.3021

> <EXACT_MASS>
259.153206175

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0298453844007754e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.830083686925214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate

> <JCHEM_LOGP>
-0.43007553900000106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.792894051661088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.545418523900072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.074038067347427

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
64.4899

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03757

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide

> <SYNONYMS>
(Tert-butyloxycarbonyl)-alanyl-alanyl-amine

$$$$