Library Design b1.0

University of California, San Francisco

Log Information

Enter information for tracking use and errors in this program.

Name

Project

Reaction

Database Selection

Pool....Sorry, the demo only works with medchem97demo

Compound Selection

First choose a primary functionality which is desired in every molecule.

Essential Smiles (optional)
Try this java SMILES editor!

AND

Required Functional Group
Discard Double Occurances? Yes No
OK In Ring? Don't Care Yes No
( if not to a ) x
ignore if not

AND

Required Functional Group
Discard Double Occurances? Yes No
if not to a

ignore if not

AND

Required Functional Group
Discard Double Occurances? Yes No
if not to a
ignore if not

AND

Other essential smarts

AND

Compound name substring (optional).

AND

Compound fcd substring (optional).

Compound Property Profile

**Sorry, The demo database is not capable of being searched by HBD,HBA,MW,Rotatable Bonds, Formal Charges, or Cost!!
Please use your imagination (and try out the ClogP search). Limit the properties of compounds selected.

Maximum Molecular Weight
Minimum Molecular Weight

Maximum ClogP
Minimum ClogP
Maximum ClogP Error

Maximum Number of H-Bond Donors
Minimum Number of H-Bond Donors

Maximum Number of H-Bond Acceptors
Minimum Number of H-Bond Acceptors

Maximum Number of rotatable bonds
Minimum Number of rotatable bonds

Maximum Number of formal charges
Minimum Number of formal charges

Maximum Cost Per Gram (in USD)

Functional Group Eliminations

These functional groups will be eliminated by default unless you select them.
Functional Group	Functional Group	Functional Group
Acid Halide	Anhydride	Azide
Azo	Di-Peptide	Four Halides
Long Chain (>7 atoms)	Non-Standard Atom	Peroxide
Sulfonic Acid	Sulfonic Ester	>1 Formal Charge
>1 Nitros	Unbranched Chain (>= 4 atoms)	Macrocycles (>7 atoms)
>Epoxides	Alpha Elimination Problems	Beta Elimination Problems

Italic indicates groups under evaluation

These functional groups will be kept by default unless you select them.
Functional Group	Functional Group	Functional Group
alcohol	aldehyde	alkene
alkyl_halide	alkyne	amide
amine	amino_acid	aniline
arene	aryl_halide	carbamate
carboxylic_acid	electrophile	ester
ether	halide	hdyrazine
hydroxylamine	hydrozone	ketone
nitrile	nitro	nucleophile
phenol	ring	sulfide
sulfone	sulfoxide	thioamide
thiol	thiourea	urea
primary amine	secondary amine	tertiary amine
phosphoric acid	phosphoric ester	phosphonic_acid
phosphonic ester	***	***

Italic indicates groups under evaluation

Suppliers

**Sorry, There are no suppliers in the demo databases**

Supplier Class
	All Suppliers
	All Suppliers Below
	Selected Suppliers Below



OK?	Company
	Aldrich
	Fluka
	Sigma
	Calbiochem
	Indofine
	ICN
	Pfaltz & Bauer Inc.
	TCI America
	Lancaster
	Acros Organics
	Maybridge-INT
	Maybridge
	Salor
	Trans World

Select Output Format

	SMILES
	MDL .lst
	Inline Graphic (takes longer, not recommended for lists >100)
	Reaction Library

Submit Search

When form is complete submit it for a database search. The search may take a couple minutes.

Created by: Geoff Skillman skillman@francisco.ucsf.edu , Kuntz Group, UCSF