Mrv1718004251815242D          

 18 18  0  0  0  0            999 V2000
    1.0745    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  6  8  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12783

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)C(=O)NNCC1=C(O)C(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)

> <INCHI_KEY>
BNQDCRGUHNALGH-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O5

> <MOLECULAR_WEIGHT>
257.246

> <EXACT_MASS>
257.101170595

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.493258707135112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-1.9020041327408348

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.742508035731095

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.657896949893226

> <JCHEM_PKA_STRONGEST_BASIC>
7.475292091959801

> <JCHEM_POLAR_SURFACE_AREA>
148.07

> <JCHEM_REFRACTIVITY>
73.2301

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benserazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12783

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Benserazide

> <SYNONYMS>
benserazida; Benserazide; benserazidum

> <PRODUCTS>
Prolopa Cap 100-25; Prolopa Cap 200-50; Prolopa Cap 50-12.5

> <SALTS>
Benserazide hydrochloride

$$$$