Mrv2304 06022322322D          

 27 26  0  0  1  0            999 V2000
    2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1250   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17882

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
HGHOBRRUMWJWCU-FXQIFTODSA-N

> <FORMULA>
C14H22N4O9

> <MOLECULAR_WEIGHT>
390.349

> <EXACT_MASS>
390.138678304

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.6857937628407034

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55083854711089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-aminopropanamido]-4-{[(1S)-2-carboxy-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-6.4013045289292725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_POLAR_SURFACE_AREA>
225.21999999999997

> <JCHEM_REFRACTIVITY>
84.72139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
epitalon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17882

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epitalon

> <SYNONYMS>
Ala-glu-asp-gly; Epithalon; Glycine, l-alanyl-l-.alpha.-glutamyl-l-.alpha.-aspartyl-

$$$$