C@ROL 2D search form

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JME Molecular Editor

by Peter Ertl, Novartis

Exact

Substructure

Similarity

Precursors

Search for Precursors (exclude )

Backbone
Substituents
Processing

Search structures without given fragment
Highlight matched substructure in display
Allow overlap of multiple fragments
Ring bonds can also be aromatic
Enforce ring system equality
Tautomer-tolerant FS/SS search

Search for dissimilar structures

Similarity threshold

When searching for an exact structure, an ensemble may be drawn as well. Please specify, how the drawn structure(s) should be treated:

Basic Search

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Complexity
(range or number)

not

Atom count
(range or number)

not

Ring count
(range or number)

not

H-Acceptors (computed)
(range or number)

not

H-Donors (computed)
(range or number)

not

Rotatable bonds (computed)
(range or number)

not

LogP
(range or number)

not

LogS
(range or number)

not

Price
(range or number)

not

Functional groups...

Group	Scheme	Range
Carboxylic Acid	-COOH	to
Acid Halogenide	-COX	to
Aldehyde	-CHO	to
Ketone	-C(=O)R	to
Amine	-NR_x	to
prim. Amine	-NH₂	to
sec. Amine	-NHR	to
tert. Amine	-NR₂	to
quart. Amine	-NR₃⁺	to
Hydrazine	-NN-	to
Urea	-NC(=O)N-	to
1,2-Diamine	-C(NH₂)-C(NH₂)-	to
Pyridine	n1ccccc1	to
Tetrahydropyrrole		to
Piperidine		to
Piperazine		to
Morpholine		to
Thiomorpholine		to
Amide	-C(=O)NR_;2	to
Ester	-COOR	to
alpha-Aminoacid		to
beta-Aminoacid		to
alpha-Ketoacid		to
beta-Ketoacid		to
Alcohol	-OH	to
Phenol	A-OH	to
Thiol	-SH	to
Thiophenol	A-SH	to
Ether	-COR	to
Thioether	-CSR	to
Epoxide		to
Acetal		to
Enol	C=CO	to
Lactone		to
Oxime	C=NOR	to
Nitro	-NO₂	to
Isocyanate	-N=C=O	to
Thioisocyanate	-N=C=S	to
Acid Anhydride	-COOCOR	to
Cyanide	-CN	to
Sulfonic Acid	-SO₃H	to
Sulfonic Acid Halogenide	-SO₂[F,Cl,Br,I]	to
Sulfonamide	-SO₂N	to
Phosphoric Acid Derivative	P(=[O,S,N]) [N,O,S,F,Cl,Br,I]	to
Boronic ester	B(C)(OC)(OC)	to
Silicon Hydride	SiH	to
Siloxyl	SiO	to
aliph. Halogen	C^IV-[F,Cl,Br,I]	to
arom. Halogen	A-[Cl,Br,I]	to
Triflouromethyl	-CF₃	to
1,2-Diphenyl-X		to
alpha-Haloketone	-CC(=O)C[F,Cl,Br,I]	to
Chalcone		to
arom. Nitrogen		to
arom. Oxygen		to
arom. Sulphur		to
CC Double Bond	-C=C	to
CC Triple Bond	-CC*	to
Phenyl Ring		to

3D constraints...

1. Atoms: Value Range:	2. Atoms: Value Range:
3. Atoms: Value Range:	4. Atoms: Value Range:
5. Atoms: Value Range:	6. Atoms: Value Range:

H-Acceptors
(range or number)

not

H-Donors
(range or number)

not

Rotatable bonds
(range or number)

not

Connect criteria by logical

AND OR XOR

Maximal hits

Query Timeout

sec

Basic Properties
Name(s)	not
Formula (allow extra elements )	not
Molecular weight (range or number)	not
Dataset record(s) (range or number)	not
ID number(s) (range or number)	not
Vendor	not

more criteria...