C@ROL 2D search form

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JME Molecular Editor

by Peter Ertl, Novartis

Exact

Substructure

Similarity

Precursors

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Backbone

Substituents

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Ring bonds can also be aromatic

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Complexity
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Atom count
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Ring count
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H-Acceptors
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H-Donors
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Rotatable bonds
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XLogP
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Reaction hubs
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Functional groups...

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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

Occurrence...

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General pathway	In prokarya
In plants and yeasts	In animals

Compartment...

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3D constraints...

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

Connect criteria by logical

AND OR XOR

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Maximal hits

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Query Timeout

seconds

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Basic Properties
Name(s)	not
EC number (one, many or pattern)	not
Formula (allow extra elements )	not
Molecular weight (range or number)	not
Dataset record(s) (range or number)	not

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