Mrv1572004221604002D          

 44 42  0  0  0  0            999 V2000
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  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
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  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
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 44 43  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017496

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O8.CH4O3S/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;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)

> <INCHI_KEY>
IDDIJAWJANBQLJ-UHFFFAOYSA-N

> <FORMULA>
C26H52N6O11S

> <MOLECULAR_WEIGHT>
656.79

> <EXACT_MASS>
656.341477692

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
62.17621583223762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid; methanesulfonic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-3.8097477770501746

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.443622813540464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.84603873263364

> <JCHEM_PKA_STRONGEST_BASIC>
10.225506143736636

> <JCHEM_POLAR_SURFACE_AREA>
212.81999999999996

> <JCHEM_REFRACTIVITY>
145.99420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deferoxamine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Deferoxamine mesylate

> <CAS>
138-14-7

$$$$