Mrv1652308121622152D          

 24 25  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  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
    0.8005   -4.0826    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
 17  7  1  0  0  0  0
 18  8  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
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01421

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=NC2=C1C=CC(=C2)N(CCCl)CCCl)C(O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2N3O3/c1-20-13-3-2-11(21(8-6-17)9-7-18)10-12(13)19-16(20)14(22)4-5-15(23)24/h2-3,10,14,22H,4-9H2,1H3,(H,23,24)

> <INCHI_KEY>
GPYWLSZJZNELNN-UHFFFAOYSA-N

> <FORMULA>
C16H21Cl2N3O3

> <MOLECULAR_WEIGHT>
374.26

> <EXACT_MASS>
373.0959969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49226931280316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.9955049460334345

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.570360433571803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2142454241421

> <JCHEM_PKA_STRONGEST_BASIC>
5.969623824429917

> <JCHEM_POLAR_SURFACE_AREA>
78.59

> <JCHEM_REFRACTIVITY>
94.40759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01421

> <NAME>
γ-hydroxybendamustine (Bendamustine metabolite M3)

> <UNII>
D5NNC1X8FP

$$$$