
  Mrv2314 07222409442D          

 76 78  0  0  0  0            999 V2000
    5.5635    0.5958    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.3036   -4.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    0.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544   -3.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575   -0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743   -0.2291    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.8133    0.9007    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.3340    0.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    2.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360    2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7377    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345   -3.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346    4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -2.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -0.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165   -0.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    2.6963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -3.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737    0.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210    0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -1.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -2.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475    1.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    2.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    2.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    0.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    4.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    3.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    3.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    5.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    4.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    0.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -4.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    1.0938    0.0000 Cl  0  5  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  4   1   3   6  -1   7  -1  76  -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

$$$$
