Molconvert, write additional informations to an sdf

Hey,

i will convert smiles to an .sdf and calculate the 3D coordinates. That was so far possible, now i want to write additional information in the sdf file.

My first command is

./molconvert sdf smiles.txt{smiles} -g -o t2.sdf

but it gets only the 3d coordinates without any additional informations, for example:

./molconvert sdf smiles.txt{smiles} -g -o t2.sdf

BENZOPHENONE, 4-BROMO-
  Mrv1539 03301511542D          

 15 16  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

........

M  END
$$$$

 

I want, that the smiles and inchikeys are also displayed in the file, for example:

BENZOPHENONE, 4-BROMO-
  Mrv1539 03301511542D          

 15 16  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

........

M  END

>  <HBD>
0

>  <HBA>
1

>  <molwt>
277.94064

>  <InChI>
FKJSFKCZZIXQIP-UHFFFAOYSA-N


>  <Smile>
c1cc(ccc1C(=O)CBr)Br

>  <RotBonds>
2

$$$$

 

Thats just an random example to illustrate you my problem.

Are there some options to write these informations with chemaxon?

my smile.txt looks like this:

Cc1cccc(c1Br)C BENZENE, 2-BROMO-1,3-DIMETHYL-

 

I would be realy grateful for your help.

 

 

 

 

 

 

 

#SMILES	name	HBD	HBA	molwt	InChI	Smile	RotBonds
C1CCCC1	BENZOPHENONE, 4-BROMO-	0	1	277.94064	FKJSFKCZZIXQIP-UHFFFAOYSA-N	c1cc(ccc1C(=O)CBr)Br	2

The fields in your file have to be separated by tabs. Make sure your input file is well formatted.

With the above input your command should work as expected.

Thank you!