Mrv1652308121622362D          

 23 24  0  0  0  0            999 V2000
   -1.8094   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -4.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -2.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -3.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -6.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -6.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01424

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O4/c1-18-14-6-5-12(19(7-9-20)8-10-21)11-13(14)17-15(18)3-2-4-16(22)23/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23)

> <INCHI_KEY>
XQMDIDKYVZPCNV-UHFFFAOYSA-N

> <FORMULA>
C16H23N3O4

> <MOLECULAR_WEIGHT>
321.377

> <EXACT_MASS>
321.168856233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.863215703442535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-1.0442375504555206

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.27806875962349

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.376556915137655

> <JCHEM_PKA_STRONGEST_BASIC>
6.6400793132341125

> <JCHEM_POLAR_SURFACE_AREA>
98.82000000000001

> <JCHEM_REFRACTIVITY>
86.81339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01424

> <NAME>
dihydroxy-bendamustine (bendamustine metabolite HP2)

> <UNII>
64ELC90802

$$$$