Mrv1652308121622242D          

 22 23  0  0  0  0            999 V2000
   -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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01422

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC1=NC2=C(N1)C=CC(=C2)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H19Cl2N3O2/c16-6-8-20(9-7-17)11-4-5-12-13(10-11)19-14(18-12)2-1-3-15(21)22/h4-5,10H,1-3,6-9H2,(H,18,19)(H,21,22)

> <INCHI_KEY>
BPZIKXXNXMYQPN-UHFFFAOYSA-N

> <FORMULA>
C15H19Cl2N3O2

> <MOLECULAR_WEIGHT>
344.24

> <EXACT_MASS>
343.0854323

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40375174423003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.429901392292159

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.732859238719627

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.308948825140336

> <JCHEM_PKA_STRONGEST_BASIC>
6.790363362729909

> <JCHEM_POLAR_SURFACE_AREA>
69.22

> <JCHEM_REFRACTIVITY>
88.0187

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01422

> <NAME>
N-desmethyl-bendamustine (Bendamustine metabolite M4)

> <UNII>
542SRM4E31

$$$$