75V
  Mrv0541 02241213172D          

 29 29  0  0  0  0            999 V2000
    2.5400   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -2.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -1.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7150   -1.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0005   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4745    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6495    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1245    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    1.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  8  1  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  6  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 26  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  1  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  6  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07224

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
FCCIQOJEDMDETP-QHZLYTNSSA-N

> <FORMULA>
C15H24N2O7

> <MOLECULAR_WEIGHT>
344.3603

> <EXACT_MASS>
344.158351132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993732161364834

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46696903847375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.0946315859999996

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.047207329312046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8038302625326423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6193226025222405

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
80.4124

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07224

> <DRUG_GROUPS>
experimental

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

$$$$