Mrv2304 09152319392D          

 43 46  0  0  0  0            999 V2000
   -4.1908   -0.0031    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -1.5356   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -4.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.5219    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.3252    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.2204    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -3.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -4.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  CHG  3   1   2  23  -1  30  -1
M  END
> <DATABASE_ID>
DB18267

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe++].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.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);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
KABFMIBPWCXCRK-RGGAHWMASA-L

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.499

> <EXACT_MASS>
616.177292

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9997084472462836

> <JCHEM_AVERAGE_POLARIZABILITY>
65.29153377714906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-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

> <JCHEM_LOGP>
6.5849219196800375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.243315549526993

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7884117012526635

> <JCHEM_PKA_STRONGEST_BASIC>
5.094628566021095

> <JCHEM_POLAR_SURFACE_AREA>
126.16

> <JCHEM_REFRACTIVITY>
165.0326000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18267

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ferroheme

> <SYNONYMS>
Heme; HEME B; HEME IRON; PROTOHEME; PROTOHEME IX

$$$$