Mrv1909 11261922342D          

 54 53  0  0  0  0            999 V2000
   -1.5955   -1.0908    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.6058    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2631   -1.5757    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2631   -1.5757    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3516    1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    1.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    3.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    1.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.2864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    1.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.9549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4017    0.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3743   -1.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0590    1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    2.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    2.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0651    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -1.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 42  2  0  0  0  0
  9 43  2  0  0  0  0
 10 44  2  0  0  0  0
 11 45  2  0  0  0  0
 12 48  2  0  0  0  0
 13 49  2  0  0  0  0
 14 51  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 25  1  0  0  0  0
 16 28  1  0  0  0  0
 17 26  1  0  0  0  0
 17 29  1  0  0  0  0
 39 18  1  0  0  0  0
 18 43  1  0  0  0  0
 19 40  1  0  0  0  0
 19 42  1  0  0  0  0
 20 41  1  0  0  0  0
 20 45  1  0  0  0  0
 21 44  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 49  1  0  0  0  0
 23 48  1  0  0  0  0
 23 50  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 43  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 39 52  1  6  0  0  0
 40 53  1  6  0  0  0
 41 54  1  6  0  0  0
M  CHG  3   5   1   6   1   7   1
M  END
> <DATABASE_ID>
DB03574

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe].[H][C@@]1(CCCN(O)C(C)=[OH+])NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@]([H])(CCCN(O)C(C)=[OH+])NC(=O)[C@]([H])(CCCN(O)C(C)=[OH+])NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/p+3/t19-,20-,21-,22+;/m0./s1

> <INCHI_KEY>
QLXOENUMLPDRSK-AFXYHRJJSA-Q

> <FORMULA>
C28H50FeN9O13

> <MOLECULAR_WEIGHT>
776.601

> <EXACT_MASS>
776.286098

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82243803060732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15R)-3,6,9-tris({3-[hydroxy(1-oxidaniumylideneethyl)amino]propyl})-15-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone iron

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-7.685965868333332

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.407457704895602

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.932343712189246

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709238066

> <JCHEM_POLAR_SURFACE_AREA>
367.65999999999985

> <JCHEM_REFRACTIVITY>
205.51510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03574

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferricrocin-iron

$$$$