April 12, 2017

Specify Sample Amount Individually for Each Item in List Search

MolPort List Search is a tool, available on the MolPort homepage, which aims to simplify the sourcing of a list of reagents or HTS samples. If you have compound structures in form of an SD file, a SMILES string list, or a list of MolPort ID references, you can do a quick search and optimize the shopping cart in real time.  See the List Search user guide. However, your specified sample amount applies to all compounds by default, which is great for HTS compounds, but may not be the optimal way to order building blocks.

On user demand, we added the feature to specify required sample amounts for individual compound in List Search. This is an example compound list:

Ref Nr
SMILES
Required amount, mg
Minimum acceptable amount, mg
LID2828
NC(C(O)=O)c1ccc2OCCOc2c1
300
100
LID1617
NC(C(O)=O)c1ccc(cc1)-c1ccccc1
300
100
LID2982
NC(C(O)=O)c1cccc(c1)[N+]([O-])=O
1000
100
LID4215
CC(C)(C)OC(=O)NC1CCCCC1N
800
100
LID3556
NC(C(O)=O)c1cccnc1
500
100
LID2377
COc1ccccc1C(N)C(O)=O
1000
100
LID4350
NC(C(O)=O)c1ccccc1F
700
100
LID2486
CC(C)(C)OC(=O)N1CCCCCC1C(O)=O
200
100
LID3074
NC(C1CCCCC1)C(O)=O
800
100
LID1893
NC(C1CC1)C(O)=O
100
100
LID2888
OC1CCCNCC1
300
100
LID2027
NC(C(O)=O)c1ccc2ccccc2c1
900
100
LID2759
CC(N)=N
200
100
LID0164
NC(C(O)=O)c1ccc(F)cc1
900
100
LID2173
NC(C(O)=O)c1ccc(cc1)C(F)(F)F
300
100
LID1590
Cl.NC(=N)C12CC3CC(CC(C3)C1)C2
800
100
LID4312
NC(C(O)=O)c1ccccc1Cl
300
100

Where:

Ref Nr
Your reference number for the compound.
SMILES
Specifies the structure of the compound.
Required amount
This is the desired sample amount of the compound in milligrams (other measurement units should be converted to milligrams to use this feature).
Minimum acceptable amount
Should the required amount of the compound is not available, you can specify the minimum amount you would be interested in. The sourced amount will be within the range of the Minimum acceptable amount and the Required amount. If the available sample amount is less than this quantity, the compound will be listed as unavailable.



Results of a List Search:



After specifying the desired amounts for separate compounds, you can either finish the ordering process online or generate a quote for creating a purchase order through your Purchasing Department.

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