Mrv0541 02231217172D          

 21 20  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  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  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
DB03927

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=ZMQJQOKNTYQVHO-HTQZYQBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.06412431939109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
303.143035419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-azaniumylacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoate

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-4.320314300494844

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
303.3116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.901921504503694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.282707213972208

> <JCHEM_PKA_STRONGEST_BASIC>
8.139575862261424

> <JCHEM_POLAR_SURFACE_AREA>
163.26999999999998

> <JCHEM_REFRACTIVITY>
92.72049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-aminioacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine

$$$$