AKosSamples Updated every 24 hours.

ca. 5 unique million building blocks and screening compounds, latest update August 9, 2010.

AKosSamples

Click the file name to begin download, or right click and select "Save Target As" ("Save To Disk" on Netscape) to download the installation file. The SDFiles contain the connection table, AKos_Number, and a concatenated string BATCH_PUBLISH_CONCAT_CTNUM with AKos Number, batch size and price. To each SDFile is a CSV file containing the price information in a comma separated file. See examples below.

For ftp download configure a ftp client like shown below.

You can download the zip program from http://www.7-zip.org/

Use CWM Global Search to search compounds on the Internet by structure.

Contact Information
Greta Auf der Maur
Tel. +49 7621 162 2778
Email:

AKos Consulting & Solutions Deutschaland GmbH (AKos GmbH)
Austr. 26
D-78585 Steinen
Germany
Tel.        +49 7627 970068
Fax:       +49 7627 970067
Mobil:    +49 171 526 9392
Fax to Mail +49 1805 744743 8318
Email:
Please, use the keyword "Beilstein" in the subject (reference) line in the email to make sure that your email does not end up in a spam folder.

I. Building Blocks that are on stock, and can be delivered immediately (ACD CODEN AKOS)
Our definition of building blocks: The supplier has at least 5g of the material on stock, at the time of publication.

Estimated prices:

The pricing depends very heavily on commission and shipping charges per order. The prices given are estimates for an order of 3 compounds and a minimum order of 300 Euro.

Larger orders and large quantities (> 250 mg) will be priced separately.

AKOS_BB_20100729_01.7z	72 MB	312141 cmpds	AKOS_BB_CSV_01.7z	1 MB
AKOS_BB_20100729_02.7z	154 MB	525600 cmpds	AKOS_BB_CSV_02.7z	1 MB
AKOS_BB_20100729_03.7z	87 MB	326850 cmpds	AKOS_BB_CSV_02.7z	1 MB

II. Screening compounds that are on stock, and can be delivered immediately (SCD CODEN AKOS-SC)
Our definition of screening compounds: The supplier has at least 100 mg on stock at the time of publication.

AKOS_SC_20100729_01.7z	78 MB	303311 cmpds	AKOS_SC_CSV_01.7z	3 MB
AKOS_SC_20100729_02.7z	98 MB	400000 cmpds	AKOS_SC_CSV_02.7z	1 MB
AKOS_SC_20100729_03.7z	133 MB	499982 cmpds	AKOS_SC_CSV_03.7z	1 MB
AKOS_SC_20100729_04.7z	144 MB	500000 cmpds	AKOS_SC_CSV_04.7z	1 MB
AKOS_SC_20100729_05.7z	135 MB	446623 cmpds	AKOS_SC_CSV_05.7z	1 MB

Custom Synthesis:

Our suppliers are well prepared for custom synthesis either on a fixed prices basis or for more extended project according to time and material.

III. Compounds out of stock that need to be resynthesized (SCD CODEN _XAKOS)
Our definition of compounds that need to resynthesized: The supplier has made the compound before and has experience resynthesizing the compound.

AKOS_RS_20100729_01.7z	121 MB	457215 cmpds	AKOS_RS_CSV_01.7z	1 MB
AKOS_RS_20100729_02.7z	165 MB	647784 cmpds	AKOS_RS_CSV_02.7z	1 MB
AKOS_RS_20100729_03.7z	228 MB	899024 cmpds	AKOS_RS_CSV_03.7z	1 MB

IV. Compounds that were never synthesized by this supplier. Starting materials are on stock.
Our definition for this section: The supplier has made similar compounds and has the starting material for these compounds on stock. Many often these compounds come from library work.

Use the program PASS to predict more than 3'000 biological effects. PASS should be one of your programs used for in silico screening to filter com-pounds quickly.

PASS calculates also drug likeness.
This parameter gives in percentage the probability that this structure is drug like.

AKOS_CS_20100729_01.7z

100 MB

371399 cmpds

AKOS_CS_CSV_01.7z

1 MB

V. Scaffolds and virtual compounds that need to be synthesized
Our definition of virtual compounds: The supplier has confidence of synthesizing these compounds.

AKOS_VT_20100729_01.7z

108 MB

783847 cmpds

AKOS_VT_CSV_01.7z

1 MB

Download PASS demo version

Example of an SDFile	Example of the CSV file
Symyx 07291014562D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 -0.4071 -0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0.3054 0.2550 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4071 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 1.0179 -0.1575 0.0000 C 0 0 3 0 0 0 0 0 0 -1.1196 0.2467 0.0000 C 0 0 3 0 0 0 0 0 0 -1.8321 -0.1575 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7387 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 1.0179 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0.8054 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1196 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 5 6 1 4 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 M END > <AKOS_NUMBER> AKOS000100100 > <MOLWEIGHT> 208.09616 > <MOLFORMULA> C7 H14 Br N O > <INCHIKEY> ASGVEEBOYNWWJR-UHFFFAOYSA-N > <INCHI> InChI=1S/C7H14BrNO/c1-5(8)6(10)9-7(2,3)4/h5H,1-4H3,(H,9,10) > <SMILES> CC(C(=O)NC(C)(C)C)Br > <BATCH_PUBLISH_CONCAT_CTNUM> AKOS000100100 AKOS000100100 1G 470 EUR AKOS000100100 2G 740 EUR AKOS000100100 3G 940 EUR AKOS000100100 5G 1220 EUR AKOS000100100 7G 1300 EUR AKOS000100100 10G 1500 EUR AKOS000100100 12G 1560 EUR AKOS000100100 25G 2340 EUR $$$$	AKOS000100200,STOCK,BUILDING_BLOCK,,,,,AKOS000100200 AKOS000100201,STOCK,BUILDING_BLOCK,,,,,AKOS000100201 AKOS000100202,STOCK,BUILDING_BLOCK,470,EUR,1,G,AKOS000100202 1G AKOS000100202,STOCK,BUILDING_BLOCK,740,EUR,2,G,AKOS000100202 2G AKOS000100202,STOCK,BUILDING_BLOCK,940,EUR,3,G,AKOS000100202 3G AKOS000100202,STOCK,BUILDING_BLOCK,1220,EUR,5,G,AKOS000100202 5G AKOS000100202,STOCK,BUILDING_BLOCK,1300,EUR,7,G,AKOS000100202 7G AKOS000100202,STOCK,BUILDING_BLOCK,1500,EUR,10,G,AKOS000100202 10G AKOS000100202,STOCK,BUILDING_BLOCK,1560,EUR,12,G,AKOS000100202 12G AKOS000100202,STOCK,BUILDING_BLOCK,2340,EUR,25,G,AKOS000100202 25G AKOS000100202,STOCK,BUILDING_BLOCK,,,,,AKOS000100202 AKOS000100203,STOCK,BUILDING_BLOCK,470,EUR,1,G,AKOS000100203 1G AKOS000100203,STOCK,BUILDING_BLOCK,740,EUR,2,G,AKOS000100203 2G AKOS000100203,STOCK,BUILDING_BLOCK,940,EUR,3,G,AKOS000100203 3G AKOS000100203,STOCK,BUILDING_BLOCK,1220,EUR,5,G,AKOS000100203 5G AKOS000100203,STOCK,BUILDING_BLOCK,1300,EUR,7,G,AKOS000100203 7G AKOS000100203,STOCK,BUILDING_BLOCK,1500,EUR,10,G,AKOS000100203 10G AKOS000100203,STOCK,BUILDING_BLOCK,1560,EUR,12,G,AKOS000100203 12G AKOS000100203,STOCK,BUILDING_BLOCK,2340,EUR,25,G,AKOS000100203 25G AKOS000100203,STOCK,BUILDING_BLOCK,,,,,AKOS000100203 ...
Download the example file: AKOS_XT_20100729_SAMPLE.7z	Download the example file: AKOS_CSV_SAMPLE.7z

Download by ftp

We recommend that you use a ftp client like FileZilla (http://filezilla-project.org/).

Host = 45629.webhosting12.1blu.de

User = ftp45629-ftp

Password = akosgmbh

InChI

Delivery time

Create your own Isentris Personal database

From now on we will add the InChI name(http://www.iupac.org/inchi/) and key (http://www.iupac.org/inchi/release102.html)to the SDFiles. The InChI Name was developed first, but this can be quite long. The InChI code was developed so search engines can index it. This is shorter and also unique.

We also have in the InChI code fairly short unique description of the structure. You can use Symyx Draw (free-of-charge for academia and private use) to generate structures from InChI names and vice versa.

We will be one of the first suppliers using this code. We have acquired the software from Xemistry GmbH. This code is very good and handles complex stereochemistry.

Compounds that are on stock can be delivered in less than 2 weeks after we have received your order. Even if the compounds are on stock it takes some time to get them through custom procedures, which are sometimes time consuming. This is the reason that it takes sometimes two weeks.

Use Isentris Personal Edition to build your own subsets. Building databases with Isentris Personal Edition is easy by importing an SDFile.

Please contact your local Symyx representative for ordering Isentris Personal Edition. AKos GmbH is your Symyx representative in German speaking Switzerland, Austria, Munich area and former East Germany, and every country East and South from Vienna until Kazakhstan and Egypt