Mrv1909 12022015222D          

 25 24  0  0  0  0            999 V2000
    3.6559   -1.5892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    1.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    1.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282   -0.0404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.5154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003087

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2N3O2.ClH.H2O/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;1H2

> <INCHI_KEY>
TWBJYCLUHINEDN-UHFFFAOYSA-N

> <FORMULA>
C16H24Cl3N3O3

> <MOLECULAR_WEIGHT>
412.74

> <EXACT_MASS>
411.0883247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061010456296724

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22651677248397

> <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 hydrate hydrochloride

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
1.8021393123796978

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359216903288074

> <JCHEM_PKA_STRONGEST_BASIC>
6.412326946287478

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
92.9154

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendamustine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003087

> <NAME>
Bendamustine hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB06769

> <DRUG_NAME>
Bendamustine

> <CAS_NUMBER>
1374784-02-7

> <UNII>
X15906D285

$$$$