70580376
  -OEChem-04262407092D

 73 71  0     0  0  0  0  0  0999 V2000
    8.0812    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   10.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   10.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   10.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  1  0  0  0  0
  2 65  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 20  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 21  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  2  0  0  0  0
 24 67  1  0  0  0  0
 25 27  2  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  2  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAgAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
iron;stearic acid;styrene

> <PUBCHEM_IUPAC_CAS_NAME>
iron;octadecanoic acid;styrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron;octadecanoic acid;styrene

> <PUBCHEM_IUPAC_NAME>
iron;octadecanoic acid;styrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethenylbenzene;iron;octadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
iron;stearic acid;styrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2.C8H8.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8-6-4-3-5-7-8;/h2-17H2,1H3,(H,19,20);2-7H,1H2;

> <PUBCHEM_IUPAC_INCHIKEY>
PAAKGOVNEOIZHD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
444.269066

> <PUBCHEM_MOLECULAR_FORMULA>
C26H44FeO2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O.C=CC1=CC=CC=C1.[Fe]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O.C=CC1=CC=CC=C1.[Fe]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.269066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$