Reagent Selection b1.0

Log Information

Enter information for tracking use and errors in this program.

Name

Project

Reaction

Database Selection

Pool

Compound Selection

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

Required Functional Group
none acetal acid_chloride acid_halide alcohol aldehyde alkene alkyl alkyl_halide alkylating_agent alkyne amide anhydride aniline aryl_halide azide azo carbamate carbamic_acid carbonate carbonyl carboxylic_acid combi_linker combi_fcn combi_any disulfide dithioacetal enamine enol_ether epoxide ester ether hemiacetal hemiketal hydrazine hydrozone imino isocyanate isothiocyanate ketal ketone lactam lactone nitrile nitro organometallic oxalyl oxime peroxide phenol phosphonic_acid phosphonic_ester primary_amine secondary_amine sulfide sulfonamide sulfone sulfonic_acid sulfonic_ester sulfonyl_halide sulfoxide tertiary_amine thiocarbonyl thioether thiol thiourea triazine urea

Discard Double Occurances? Yes No
OK In Ring? Don't Care Yes No

( if not alpha beta gamma ortho meta para any_attachment to a none acetal acid_chloride acid_halide alcohol aldehyde alkene alkyl alkyl_halide alkyne amide anhydride aniline azide azo carbamate carbamic_acid carbonate carbonyl carboxylic_acid disulfide dithioacetal enamine enol_ether epoxide ester ether hemiacetal hemiketal hydrazine hydrozone imino isocyanate isothiocyanate ketal ketone lactam lactone nitrile nitro organometallic oxalyl oxime peroxide phenol phosphonic_acid phosphonic_ester primary_amine ring secondary_amine sulfide sulfonamide sulfone sulfonic_acid sulfonic_ester sulfonyl_halide sulfoxide tertiary_amine thiocarbonyl thioether thiol thiourea triazine urea ) x 1 2
ignore if not alpha_branched alpha_t_branched beta_branched beta_t_branched gamma_branched gamma_t_branched

AND

Other search criteria

These fields are NOT required.

Essential Smiles (optional)
Try this java SMILES editor!

AND

Other essential SMARTS (optional).

AND

Compound name substring (optional).

AND

Compound MFCD substring (optional).

Compound Property Profile

Molecular Weight: Maximum Minimum

ClogP: Maximum Minimum Maximum ClogP Error: -0P;All fragments measured -10P;Valid estimate for difficult structure -20P;Estimated fragment value used -30P;Approximated fragment value used -31P;Benzyl approximation used -32P;Vinyl approximation used -33P;New approximated fragment value used -40P;A priori fragment value used -41P;Benzyl approx. based on a priori value -42P;Vinyl approx. based on a priori value -43P;Other a priori fragment value used -50P;Warning, hard-to-estimate structure -51P;Very high LogP unrealistic in nature -52P;"X/Y-C-C-Y" excessive structure -54P;Possibly low due to hydrophillic overlap -55P;Possibly anomalous steroid -56P;Possibly anomalous alkaloid -57P;Error uncertain for charged structures -58P;(NEW) STRUCTURE CAUGHT IN SCREEN -60P;INVALID due to missing fragment value -70P;Apparent impossible structure -71P;CLOGP3 can't do disconnected structures -72P;Apparent impossible structure -80P;INVALID smiles input (fatal) -90P;NULL smiles input (fatal)

H-Bond Donors: Maximum Minimum

H-Bond Acceptors: Maximum Minimum

Rotatable Bonds: Maximum Minimum

Formal Charges: Maximum Minimum

Cost: Maximum USD per Gram

Functional Group Eliminations

These functional groups will be eliminated by default unless you select them.

Keep?	Functional Group	Keep?	Functional Group	Keep?	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.

Discard?	Functional Group	Discard?	Functional Group	Discard?	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

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

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Select Output Format

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