Mrv0541 05041405112D          

 49 52  0  0  1  0            999 V2000
   -3.3333   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -1.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5187    1.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -1.3349    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.9144    0.4075    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.4214    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.3201    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.0692   -3.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    4.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    3.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    3.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    3.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -3.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -3.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -2.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16  2  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  1  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  2  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 19  2  0  0  0  0
 26 13  1  0  0  0  0
 26 16  2  0  0  0  0
 27 12  1  0  0  0  0
 27 18  2  0  0  0  0
 28 12  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  2  0  0  0  0
 31 13  2  0  0  0  0
 31 23  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 24  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 25  1  0  0  0  0
 37 31  1  0  0  0  0
 38 15  1  0  0  0  0
 39 32  2  0  0  0  0
 40 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 20 49  1  6  0  0  0
M  CHG  5  34  -1  35  -1  36  -1  37  -1  43   4
M  END
> <DATABASE_ID>
DB03224

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+4].[H]\C(O)=C1/C(C)=C2[N-]/C/1=C([H])\C1=C(C)[C@@]([H])(C=C)\C([N-]1)=C([H])\C1=C(C)C(CCC(O)=O)=C([N-]1)\C([H])=C1/[N-]/C(=C\2/[H])C(C)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15-,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1

> <INCHI_KEY>
FHUDUDXQVBEXIJ-VAASEELXSA-N

> <FORMULA>
C33H32FeN4O5

> <MOLECULAR_WEIGHT>
620.476

> <EXACT_MASS>
620.172212287

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.17655717135346793

> <JCHEM_AVERAGE_POLARIZABILITY>
64.50267705361478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda4-iron(4+) (15Z,20R)-5,9-bis(2-carboxyethyl)-20-ethenyl-15-(hydroxymethylidene)-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,16,18-nonaene-21,22,23,24-tetraide

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
-4.823032849441465

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5986226707940068

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.752273640731703

> <JCHEM_PKA_STRONGEST_BASIC>
14.504917533570099

> <JCHEM_POLAR_SURFACE_AREA>
135.41

> <JCHEM_REFRACTIVITY>
170.27880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03224

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Formyl-Protoporphryn Ix

$$$$