Mrv1572004251622182D          

 48 50  0  0  0  0            999 V2000
   -3.8268   -2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    3.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.8166    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -3.2101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5708    3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.9609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8850    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.9810    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    2.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.1001    0.0000 H   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  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  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  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  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 15  1  0  0  0  0
 30 22  2  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  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  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 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
M  CHG  4  35  -1  40  -1  42  -1  44   3
M  END
> <DATABASE_ID>
CHEM025956

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[Fe+3].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C=C)C(C)=C-1N5)\C(C)=C4CCC([O-])=O)/C(CCC([O-])=O)=C3C)C(C)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.ClH.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,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16?;;

> <INCHI_KEY>
BTIJJDXEELBZFS-UKFHATERSA-K

> <FORMULA>
C34H32ClFeN4O4

> <MOLECULAR_WEIGHT>
651.95

> <EXACT_MASS>
651.146144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
64.72736755943086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 10,14-bis(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-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 hydrochloride

> <JCHEM_LOGP>
6.84957914632004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9886961861201886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524440183182593

> <JCHEM_PKA_STRONGEST_BASIC>
4.943523995554632

> <JCHEM_POLAR_SURFACE_AREA>
134.72

> <JCHEM_REFRACTIVITY>
186.0961

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion 10,14-bis(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hemin

> <CAS>
16009-13-5

$$$$