Mrv1572004271600462D          

 46 49  0  0  0  0            999 V2000
   -3.8289    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.9341    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    0.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.9168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8006    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -0.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 16  2  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 18  2  0  0  0  0
 22  8  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 23 20  2  0  0  0  0
 24 12  2  0  0  0  0
 24 16  1  0  0  0  0
 25 14  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  2  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  2  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 15  2  0  0  0  0
 31 23  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  2  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 28  2  0  0  0  0
 37 31  1  0  0  0  0
 38 32  2  0  0  0  0
 39 32  1  0  0  0  0
 40 33  2  0  0  0  0
 41 33  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
M  CHG  2  34  -1  39  -1
M  END
> <DATABASE_ID>
CHEM041042

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(CCC([O-])=O)C(C)=C-1N5)\C(CCC(O)=O)=C4C)/C(C)=C3C=C)C(C)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14?,30-15-,31-15-;

> <INCHI_KEY>
KASOULBHUXQGJC-ZMZAQQPJSA-L

> <FORMULA>
C33H32FeN4O4

> <MOLECULAR_WEIGHT>
604.489

> <EXACT_MASS>
604.178389

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
63.88746864211926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-carboxyethyl)-5-(2-carboxylatoethyl)-15-ethenyl-4,10,14,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide iron

> <JCHEM_LOGP>
6.802149531295547

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.390836691975652

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4838332887786367

> <JCHEM_PKA_STRONGEST_BASIC>
4.896093169053351

> <JCHEM_POLAR_SURFACE_AREA>
131.89

> <JCHEM_REFRACTIVITY>
170.61390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-carboxyethyl)-5-(2-carboxylatoethyl)-15-ethenyl-4,10,14,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide iron

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferrocytochrome

$$$$