DZE
  Mrv0541 02241213352D          

 18 17  0  0  0  0            999 V2000
   -2.8768    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.2229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6955    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  6  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 10 12  2  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07696

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1

> <INCHI_KEY>
QKEQESWFLCEUCV-QMMMGPOBSA-N

> <FORMULA>
C11H19NO5

> <MOLECULAR_WEIGHT>
245.2723

> <EXACT_MASS>
245.126322723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3089525718718447e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.86974530697959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7470937406666662

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.092600374907907

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.480415372755214

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951113849789087

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
59.72590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

$$$$