Mrv1909 12041922432D          

 37 40  0  0  0  0            999 V2000
   -0.0326   -0.0390    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.1447    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.1122    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -1.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    1.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -2.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  CHG  3   1   5   2  -1   3  -1
M  END
> <DATABASE_ID>
DB01710

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+5].[H]C1=C([H])/C2=C([H])/C3=N/C(/C([H])=C3[H])=C([H])\C3=C([H])C([H])=C([N-]3)/C([H])=C3\N=C(C([H])=C3[H])\C(\[H])=C\1/[N-]\2

> <INCHI_IDENTIFIER>
InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

> <INCHI_KEY>
ORDDZWUXFDJWPR-QDJBTJTOSA-N

> <FORMULA>
C20H12FeN4

> <MOLECULAR_WEIGHT>
364.187

> <EXACT_MASS>
364.039487

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09784847798986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
lambda5-iron(5+) 21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.632079222

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268390849976726

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.666268640916226

> <JCHEM_PKA_STRONGEST_BASIC>
5.228923767658881

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
93.67800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01710

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Porphyrin Fe(III)

$$$$