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Example Cases for Preparing Chemical Compound List

Please make sure first that your compounds consist of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms only, and then prepare the list of your chemical compounds using the most convenient one among the following example cases. Caffeine has been used as an example compound:

CASE 1. InChI or InChIKey

If you have InChI or InChIKey of your chemical compounds, simply enter one per line. If the compound of interest is caffeine and you have the InChI or InChIKey of caffeine, please enter as below:

If InChI is used, please enter: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
If InChIKey is used, please enter: RYYVLZVUVIJVGH-UHFFFAOYSA-N

CASE 2. Structure Data

If you have the structure data of your chemical compounds in SDF or MOL format, simply use as is. The structure data of caffeine is given below as an example:

24 25 0 3 0 999 V2000 -0.0171 1.4073 0.0098 C 0 00 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 00 0 0 0 0 0 0 0 0 0 0 1.1868 2.1007 0.0020 C 0 00 0 0 0 0 0 0 0 0 0 0 -1.0133 2.3630 0.0190 N 0 00 0 0 0 0 0 0 0 0 0 0 2.3717 1.3829 -0.0136 N 0 00 0 0 0 0 0 0 0 0 0 0 0.8932 3.4034 0.0118 N 0 00 0 0 0 0 0 0 0 0 0 0 1.1884 -0.6467 -0.0128 N 0 00 0 0 0 0 0 0 0 0 0 0 -1.0401 -0.6344 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 0.0368 -0.0214 C 0 00 0 0 0 0 0 0 0 0 0 0 3.6549 2.0897 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -2.1115 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -0.5761 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 3.5654 0.0231 C 0 00 0 0 0 0 0 0 0 0 0 0 -2.4574 2.1166 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 2.2592 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 1.4884 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 3.0475 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -2.4692 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -2.4610 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -2.4940 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 4.5186 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 2.0494 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 2.9358 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 1.1812 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 01 0 1 0 0 1 3 02 0 2 0 0 1 4 01 0 1 0 0 2 7 01 0 1 0 0 2 8 2 0 0 0 0 3 5 01 0 1 0 0 3 6 01 0 1 0 0 4 13 01 0 1 0 0 4 14 1 0 0 0 0 5 9 01 0 1 0 0 5 10 1 0 0 0 0 6 13 02 0 1 0 0 7 9 01 0 1 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$

CASE 3. Other Identifiers

If you have other identifiers than InChI, InChIKey, or structure data, please enter what you have, one identifier per line – please be informed that these identifiers may be less accurate in identifying your compounds compared to the case of InChI, InChIKey, or structure data. Below are the examples of using other identifiers for the case of caffeine:

If CAS Registry Number is used, please enter: 58-08-2
If SMILES String is used, please enter: CN1CNC2N(C)C(=O)N(C)C(=O)C12
If Common Name is used, please enter: Caffeine
If IUPAC Name is used, please enter: 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
If Synonym is used, please enter: 7-methyl Theophylline, 1,3,7-trimethylxanthine,…

CASE 4. Group of Compounds

Instead of specifying each individual compound, you can specify the group of your compounds using the type and number of the compounds. Below are the examples:

If you need 10,000 of C10 aromatic compounds, please enter: 10,000 of C10 aromatics
If you need 100,000 of C3 - C12 alcoholic compounds, please enter: 100,000 of C3 - C12 alcohols