Mrv1572009171518002D          

 17 16  0  0  0  0            999 V2000
    7.6861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06261

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CC(=O)CCC(=O)OCCCCCC

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

> <INCHI_KEY>
RYQOILLJDKPETL-UHFFFAOYSA-N

> <FORMULA>
C11H21NO3

> <MOLECULAR_WEIGHT>
215.293

> <EXACT_MASS>
215.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.960932917333498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06261

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hexaminolevulinate

> <SYNONYMS>
4-Hexyloxycarbonyl-2-oxobutylammoniumchloride; Hexaminolevulinato; Hexyl 5-amino-4-oxopentanoate hydrochloride; Hexyl(5-amino-4-oxopentanoat)-hydrochlorid; Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride

> <PRODUCTS>
Cysview

> <INTERNATIONAL_BRANDS>
Hexvix

> <SALTS>
Hexaminolevulinate hydrochloride

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