Mrv1909 12022015272D          

 31 32  0  0  0  0            999 V2000
   -2.3783    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    0.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    4.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    4.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -3.6169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9494   -3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -4.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -3.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
  5  7  2  0  0  0  0
  9 11  1  0  0  0  0
 18 21  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003088

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](N)C(O)=O.OC(=O)COC1=NN(CC2=CC=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3.C6H14N2O2/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12;7-4-2-1-3-5(8)6(9)10/h1-9H,10-11H2,(H,19,20);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

> <INCHI_KEY>
OCOCFNMFLNFNIA-ZSCHJXSPSA-N

> <FORMULA>
C22H28N4O5

> <MOLECULAR_WEIGHT>
428.489

> <EXACT_MASS>
428.205970018

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995447806517921

> <JCHEM_AVERAGE_POLARIZABILITY>
29.086808863537478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid; 2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.0592264439999997

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.658465382833126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0554952192383069

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
88.763

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendamustine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003088

> <NAME>
Bendazac lysine

> <DRUG_DRUGBANK_ID>
DB13501

> <DRUG_NAME>
Bendazac

> <CAS_NUMBER>
81919-14-4

> <UNII>
CL7T957EGC

$$$$