Mrv1652312081619462D          

 16 14  0  0  0  0            999 V2000
   -4.5250    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    0.0000    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  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
M  END
> <DATABASE_ID>
DBSALT001174

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCCCOC(=O)CCC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H

> <INCHI_KEY>
LZYXPFZBAZTOCH-UHFFFAOYSA-N

> <FORMULA>
C11H22ClNO3

> <MOLECULAR_WEIGHT>
251.75

> <EXACT_MASS>
251.1288213

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.044286746961433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl 5-amino-4-oxopentanoate hydrochloride

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3659431133333326

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.10674862594475

> <JCHEM_PKA_STRONGEST_BASIC>
7.834133913242029

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
58.2925

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 5-amino-4-oxopentanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001174

> <NAME>
Hexaminolevulinate hydrochloride

> <DRUG_DRUGBANK_ID>
DB06261

> <DRUG_NAME>
Hexaminolevulinate

> <CAS_NUMBER>
140898-91-5

> <UNII>
D4F329SL1O

$$$$