Mrv1652312081619462D          

 24 24  0  0  0  0            999 V2000
   -0.7490   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -3.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -4.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -4.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    2.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    3.8345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    3.8345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001167

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H

> <INCHI_KEY>
ZHSKUOZOLHMKEA-UHFFFAOYSA-N

> <FORMULA>
C16H22Cl3N3O2

> <MOLECULAR_WEIGHT>
394.72

> <EXACT_MASS>
393.0777601

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20010926143177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
1.6649948628935591

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.377239503830111

> <JCHEM_PKA_STRONGEST_BASIC>
6.648069076034415

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
92.91539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendamustine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001167

> <NAME>
Bendamustine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06769

> <DRUG_NAME>
Bendamustine

> <CAS_NUMBER>
3543-75-7

> <UNII>
981Y8SX18M

$$$$