functional-group-smiles.pdf

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2D STRUCTURE

NAME

Methyl

SMILES

C

Ethyl

CC

Propyl

CCC

Ethenyl

C=C

Propen-3-yl or allyl

CC=C

Ethynyl

C#C

Prop-2-ynyl

CC#C

Hydroxy

O

Hydroxymethyl

CO

Hydroxyethyl

CCO

Formyl

C=O

2-Acetaldehyde

CC=O

Methoxy

OC

Amino

N

Aminomethyl

CN

Aminoethyl

CCN

Iminomethyl

C=N

Iminoethyl

CC=N

Cyano

C#N

Cyanomethyl

CC#N

Mercapto

S

Mercaptomethyl

CS

Mercaptoethyl

CCS

Thioformyl

C=S

2-Thioacetaldehyde

CC=S

Carboxylic acid

C(=O)O

Ethanone

C(=O)C

1-Ethenol

C(=C)O

Prop-1-en-2-yl

C(=C)C

Carboxamide

C(=O)N

1-Ethanimine

C(=N)C

1-Ethenamine

C(=C)N

Carbodithioic acid

C(=S)S

1-Ethanethione

C(=S)C

1-Ethenethiol

C(=C)S

Cyclohexyl

C1CCCCC1

Phenyl

c1ccccc1

2-Tetrahydropyran

C1OCCCC1

3-Tetrahydropyran

C1COCCC1

4-Tetrahydropyran

C1CCOCC1

1-Piperidine

N1CCCCC1

2-Piperidine

C1NCCCC1

3-Piperidine

C1CNCCC1

4-Piperidine

C1CCNCC1

2-Tetrahydrothiopyran

C1SCCCC1

3-Tetrahydrothiopyran

C1CSCCC1

4-Tetrahydrothiopyran

C1CCSCC1

2-2H-Pyran

C1OC=CC=C1

3-2H-Pyran

C1=CC=COC1

4-2H-Pyran

C1=CCOC=C1

Pyrid-2-yl

c1ncccc1

Pyrid-3-yl

c1cnccc1

Pyrid-4-yl

c1ccncc1

2-2H-Thiopyran

C1SC=CC=C1

3-2H-Thiopyran

C1=CC=CSC1

4-2H-Thiopyran

C1=CCSC=C1

Cyclopentyl

C1CCCC1

Cyclopenta-1,3-dienyl

C1=CC=CC1

1-Pyrrolidine

N1CCCC1

2-Pyrrolidine

C1NCCC1

3-Pyrrolidine

C1CNCC1

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