Mrv0541 02231216472D          

 43 50  0  0  1  0            999 V2000
    1.1989   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    3.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    3.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9900   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.7003    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1749    2.1749    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    2.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    4.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    6.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    7.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    6.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    4.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.7439    0.0000 O   0  0  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  1  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  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 28 24  1  1  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 22 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03224

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2C=C3N4C(C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe]46N78)C(CCC(O)=O)=C5C)=C(C)\C3=C/O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15+,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1

> <INCHI_KEY>
InChIKey=FHUDUDXQVBEXIJ-LZJJCVEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.43080363553703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
620.172212287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H32FeN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
-0.6971393901781902

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
620.476

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.766825465594621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1573352791072766

> <JCHEM_PKA_STRONGEST_BASIC>
10.32689260466483

> <JCHEM_POLAR_SURFACE_AREA>
109.48

> <JCHEM_REFRACTIVITY>
169.6788000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-protoporphryn ix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Formyl-Protoporphryn Ix

$$$$