4973
  -OEChem-05072404252D

 75 78  0     0  0  0  0  0  0999 V2000
    6.5630    1.0959    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    7.0745   -5.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    0.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744   -4.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8766   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -0.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237    1.1221    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.1739    1.1221    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.5679    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601    3.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812    1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    4.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979    5.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -4.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987   -0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393   -0.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    3.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -2.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -2.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261   -0.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172   -0.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -2.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6524    1.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703    2.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9014    2.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -0.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    5.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    5.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995   -2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995   -3.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538    0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627    0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    6.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    5.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    2.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845   -5.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 42  1  0  0  0  0
  2 74  1  0  0  0  0
  3 43  1  0  0  0  0
  3 75  1  0  0  0  0
  4 42  2  0  0  0  0
  5 43  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 23  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 14 26  2  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 16 25  2  0  0  0  0
 16 27  1  0  0  0  0
 17 25  1  0  0  0  0
 17 29  2  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 24  2  0  0  0  0
 20 31  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 39  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 40  2  0  0  0  0
 36 64  1  0  0  0  0
 37 41  2  0  0  0  0
 37 65  1  0  0  0  0
 38 42  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 39 43  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
M  CHG  3   1   2   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAgAAAAAAAAAAAAAWIECAAgQIEAAAAAAECBgAAAHgAACAAADAiBngACiJIIEgCoAyTyTACCgCAhAiAImCEwRJgIIHLAkJGEQAhkgADIyAeYWQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_NAME>
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[7,12-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-porphine-21,23-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=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
101

> <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_NONSTANDARDBOND>
1  6  6
1  7  6
1  8  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
11  18  8
11  20  8
12  21  8
13  22  8
13  24  8
14  21  8
14  26  8
15  22  8
16  25  8
17  25  8
17  29  8
20  24  8
26  29  8
6  10  8
6  12  8
7  11  8
7  13  8
8  14  8
8  17  8
9  15  8
9  16  8

$$$$