Mrv0541 05041407382D          

 43 50  0  0  0  0            999 V2000
   -0.0008   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -4.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.1518    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.8693   -0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377    0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  2  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  2  0  0  0  0
 26 13  2  0  0  0  0
 26 19  1  0  0  0  0
 27 14  2  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
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 29 21  2  0  0  0  0
 30 15  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  2  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 36 25  1  0  0  0  0
 36 29  1  0  0  0  0
 36 35  1  0  0  0  0
 37 27  1  0  0  0  0
 37 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38 26  1  0  0  0  0
 38 31  1  0  0  0  0
 38 35  1  0  0  0  0
 39 28  1  0  0  0  0
 39 32  1  0  0  0  0
 39 35  1  0  0  0  0
 40 33  1  0  0  0  0
 41 33  2  0  0  0  0
 42 34  1  0  0  0  0
 43 34  2  0  0  0  0
M  CHG  1  35   2
M  END
> <DATABASE_ID>
DB02577

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C)=C8C=C1N2[Fe++]6(N34)N78)C(C)=C5C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+6/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
RDYBSUHKGWXPFR-RGGAHWMASA-N

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011972389838650344

> <JCHEM_AVERAGE_POLARIZABILITY>
69.62504965781896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,9,11,13,15,17,19,21(24)-decaene-1,1-bis(ylium)

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
8.167

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.1967959779897095

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5940843450236595

> <JCHEM_POLAR_SURFACE_AREA>
94.32

> <JCHEM_REFRACTIVITY>
169.76940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02577

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mesoheme

$$$$