Mrv1909 02032017062D          

 35 35  0  0  0  0            999 V2000
   -0.2062   -4.7933    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.3268    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3268   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0413   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0413   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5310    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8166    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2455    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2455    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5310    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4703    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1848    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1848    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8992    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 24  3  1  6  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
 22  5  1  6  0  0  0
  5 30  1  0  0  0  0
 19  6  1  6  0  0  0
 20  7  1  1  0  0  0
 21  8  1  6  0  0  0
 23  9  1  6  0  0  0
 25 10  1  1  0  0  0
 26 11  1  6  0  0  0
 12 29  1  0  0  0  0
 31 13  1  6  0  0  0
 32 14  1  1  0  0  0
 33 15  1  1  0  0  0
 34 16  1  1  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
DB15617

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+3].OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O16.Fe/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18;/h5-30H,1-4H2;/q;+3/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-;/m0./s1

> <INCHI_KEY>
JTQTXQSGPZRXJF-DOJSGGEQSA-N

> <FORMULA>
C18H34FeO16

> <MOLECULAR_WEIGHT>
562.297

> <EXACT_MASS>
562.117975

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1521139399318504e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.86151831986125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) (2S,3R,4R,5R)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-7.2716901400000005

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.327014453067386

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.856142029020168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6392334493543674

> <JCHEM_POLAR_SURFACE_AREA>
279.68

> <JCHEM_REFRACTIVITY>
103.23019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15617

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ferric derisomaltose

> <SYNONYMS>
Ferric derisomaltose

> <PRODUCTS>
Monoferric

$$$$