26945
  -OEChem-05302104172D

 75 78  0     0  0  0  0  0  0999 V2000
    7.2592    1.0570    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    7.6407   -5.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2337    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910   -1.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -0.2777    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.2586    1.0918    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.2534    1.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233    2.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5940    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5146    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855   -2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5912    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -4.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3131   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    4.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    5.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781   -2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405   -0.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897   -1.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    3.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -3.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -4.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9681    0.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1770    0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -3.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -3.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9667    1.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0846    2.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157    2.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    3.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    5.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    5.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    4.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    4.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    2.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    6.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    5.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082   -5.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288   -0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 38  1  0  0  0  0
  2 74  1  0  0  0  0
  3 39  1  0  0  0  0
  3 75  1  0  0  0  0
  4 38  2  0  0  0  0
  5 39  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 25  2  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 38  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 39  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 34  2  0  0  0  0
 29 36  1  0  0  0  0
 30 32  2  0  0  0  0
 30 40  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 41  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 40 42  2  0  0  0  0
 40 68  1  0  0  0  0
 41 43  2  0  0  0  0
 41 69  1  0  0  0  0
 42 70  1  0  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
 43 73  1  0  0  0  0
M  CHG  3   1   2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
26945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAgAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgAACAAADAiBngAyyLIIEgCoAyTyTACCgCAhAiAImCEwZJgIIHLA0NGEZAhkgADIyAeY2fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-21,24-diid-2-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,24-diidyl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_NAME>
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphine-21,24-diid-2-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
KABFMIBPWCXCRK-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
616.177291

> <PUBCHEM_MOLECULAR_FORMULA>
C34H32FeN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
616.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
616.177291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
11  13  8
11  15  8
12  20  8
13  20  8
14  18  8
15  19  8
18  21  8
19  22  8
21  25  8
22  26  8
31  35  8
33  35  8
6  12  8
6  18  8
7  13  8
7  19  8
8  25  8
8  33  8
9  26  8
9  31  8

$$$$
