Mrv1902 03051900152D          

 40 38  0  0  0  0            999 V2000
    7.1234    0.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    1.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    0.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -2.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    1.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 16  3  1  0  0  0  0
 17  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 29  1  0  0  0  0
 23  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 29 35  1  0  0  0  0
 30 38  1  0  0  0  0
 31 36  1  0  0  0  0
 32 24  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 35 37  1  0  0  0  0
 36 33  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
  8 39  2  0  0  0  0
  9 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000965

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O8.ClH/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H

> <INCHI_KEY>
KCRQZLMAZHZDCL-UHFFFAOYSA-N

> <FORMULA>
C25H49ClN6O8

> <MOLECULAR_WEIGHT>
597.15

> <EXACT_MASS>
596.3300403

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.57544178433776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide hydrochloride

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-3.3651618251632973

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.3905884536604

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.915494125724042

> <JCHEM_PKA_STRONGEST_BASIC>
10.225199409088203

> <JCHEM_POLAR_SURFACE_AREA>
205.84

> <JCHEM_REFRACTIVITY>
144.95079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deferoxamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000965

> <NAME>
Deferoxamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00746

> <DRUG_NAME>
Deferoxamine

> <CAS_NUMBER>
1950-39-6

> <UNII>
G9VYJ96FOJ

$$$$