59A
  Mrv0541 02241213142D          

 23 23  0  0  0  0            999 V2000
   -2.0283    1.0166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6158    1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4888    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    1.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3691    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    0.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  1  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 21  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 23  1  6  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07160

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1

> <INCHI_KEY>
MZJYLQZZISBOTF-JBDRJPRFSA-N

> <FORMULA>
C12H19NO6

> <MOLECULAR_WEIGHT>
273.2824

> <EXACT_MASS>
273.121237345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996432031889889

> <JCHEM_AVERAGE_POLARIZABILITY>
27.567914566537116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.631150583333334

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.736332121479823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5548047469854676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.343590406207993

> <JCHEM_POLAR_SURFACE_AREA>
105.23

> <JCHEM_REFRACTIVITY>
63.11500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE

$$$$