Mrv1652306231722412D          

 44 46  0  0  0  0            999 V2000
   -0.9154   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    0.7625    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6839    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -2.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -0.9799    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3601    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    1.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2967    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
  3 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
M  CHG  4  13  -1  26  -1  43  -1  44   3
M  END
> <DATABASE_ID>
DB13387

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[Fe+3].CC1=C2[N-]C(\C=C3/N=C(/C=C4\[N-]\C(=C/C5=N/C(=C\2)/C(C=C)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe.H2O/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);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

> <INCHI_KEY>
BMUDPLZKKRQECS-HXFTUNQESA-K

> <FORMULA>
C34H33FeN4O5

> <MOLECULAR_WEIGHT>
633.506

> <EXACT_MASS>
633.180031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10982807842845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 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(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide hydroxide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
6.778796967715938

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.128117407779678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.684359896427432

> <JCHEM_PKA_STRONGEST_BASIC>
4.9588352293730145

> <JCHEM_POLAR_SURFACE_AREA>
126.16000000000001

> <JCHEM_REFRACTIVITY>
165.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion 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(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide hydroxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hematin

$$$$