metal_sdf/FE3_ideal.sdf

FE3
  -OEChem-03222417093D

 23 23  0     0  0  0  0  0  0999 V2000
   -4.5390    1.0640    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.8820    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.7560   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.5690   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6980   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -2.0660   -0.1360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.6630   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.8760    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    1.4990   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.2250   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.0430    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -1.0670    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.1070    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230    0.3120   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    1.7420    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.0230    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.1040   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    1.6610   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    2.6480   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.8640    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    2.3540   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.1500    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    0.9380    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <OPENEYE_ISO_SMILES>
c1cc(c(cc1C(=O)O)Cl)CCN

> <OPENEYE_INCHI>
InChI=1S/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)

> <OPENEYE_INCHIKEY>
YJVHGANWEFKXDQ-UHFFFAOYSA-N

> <FORMULA>
C9H10ClNO2

$$$$