Mrv1718004251815252D          

 19 18  0  0  0  0            999 V2000
    0.7959    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.8605    0.0000 Cl  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>
DBSALT002687

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O5.ClH/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);1H

> <INCHI_KEY>
ULFCBIUXQQYDEI-UHFFFAOYSA-N

> <FORMULA>
C10H16ClN3O5

> <MOLECULAR_WEIGHT>
293.7

> <EXACT_MASS>
293.0778483

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.920738066265194

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002687

> <NAME>
Benserazide hydrochloride

> <DRUG_DRUGBANK_ID>
DB12783

> <DRUG_NAME>
Benserazide

> <CAS_NUMBER>
14919-77-8

> <UNII>
B66E5RK36Q

$$$$