Mrv1572004271600462D          

 46 49  0  0  0  0            999 V2000
   -3.1543    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.4576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472    0.1822    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    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  3  34  -1  39  -1  42   5
M  END
> <DATABASE_ID>
CHEM041041

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe+5].[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);/q;+5/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14?,30-15-,31-15-;

> <INCHI_KEY>
DIJBTMZFNNUACZ-ZMZAQQPJSA-L

> <FORMULA>
C33H32FeN4O4

> <MOLECULAR_WEIGHT>
604.486

> <EXACT_MASS>
604.175646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
63.88746864211926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁵-iron(5+) ion 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

> <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>
λ⁵-iron(5+) ion 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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferricytochrome

> <CAS>
1818-68-4

$$$$