SMILES😄
SMILES??? What is SMILES actually?
Here is the SMILES.👆
Nah! Not that one. This SMILES stands for 'Simplified Molecular Input Line Entry System'. It is used to translate a chemical's 3-D structure into a string of symbols that is easily understood by computer software.SMILES notation is used to enter chemical structure into EPI Suite estimation programs and ECOSAR. Additional examples of SMILES notations are available in the HELP files of EPI Suite and ECOSAR. SMILES strings can be imported by most molecule editors for conversion into 2-D drawings or 3-D models of the molecules.
Below are the examples of SMILES notation for some molecules.
Molecules
|
Condensed Structures
|
SMILES notations
|
ethane
|
CH3CH3
|
CC
|
dimethyl ether
|
CH3OCH3
|
COC
|
formaldehyde
|
CH2O
|
C=O
|
natrium chloride
|
NaCl
|
[Na+][Cl-]
|
formic acid
|
HCOOH
|
O=CO
|
molecular hydrogen
|
H2
|
[H][H]
|
ethylene
|
CH2=CH2
|
C=C
|
ethanol
|
CH3CH2OH
|
CCO
|
carbon dioxide
|
CO2
|
O=C=O
|
Hydrogen cyanide
|
HCN
|
C#N
|
For easier understanding, here is some representations in SMILES notation.
Atomic symbol:
C methane,CH4
O water,H2O
S hydrogen sulfite,H2S
N ammonia,NH3
P phosphine,PH3
Cl hydrogen chloride,HCl
Bond(s):
− single
= double
# triple
: aromatic
Branches:
- enclosed in parentheses"( )"
e.g. CC(C)C(=O)O for isobutric acid with RN 79-31-2
-also can be nested or stacked
e.g. C=CC(CCC)C(C(C)C)CCC for 3-propyl 4-isopropyl 1-heptene
Cyclic Structures:
- breaking of one single or double(aromatic) bond in each ring.
- the bonds are numbered in any order, designating ring opening/ closure by a digit immediately following the atomic symbol at each ring closure
-each SMILES notation will start and end with C1
TIPS:
*usually hydrogen is not shown
*elements must be shown in bracket, e.g. [Au] for gold
*single bond & aromatic bonds doesn't need to be written
*aromatic carbon is indicated by lower case
*a molecule can has more than one valid notation,e.g. CC(=O)C and O=C(C)C both for acetone
*symbol asterisks '' * '' indicate where each SMILES notation begin
« Older posts
SMILES😄
SMILES??? What is SMILES actually?
Here is the SMILES.👆
Nah! Not that one. This SMILES stands for 'Simplified Molecular Input Line Entry System'. It is used to translate a chemical's 3-D structure into a string of symbols that is easily understood by computer software.SMILES notation is used to enter chemical structure into EPI Suite estimation programs and ECOSAR. Additional examples of SMILES notations are available in the HELP files of EPI Suite and ECOSAR. SMILES strings can be imported by most molecule editors for conversion into 2-D drawings or 3-D models of the molecules.
Below are the examples of SMILES notation for some molecules.
Molecules
|
Condensed Structures
|
SMILES notations
|
ethane
|
CH3CH3
|
CC
|
dimethyl ether
|
CH3OCH3
|
COC
|
formaldehyde
|
CH2O
|
C=O
|
natrium chloride
|
NaCl
|
[Na+][Cl-]
|
formic acid
|
HCOOH
|
O=CO
|
molecular hydrogen
|
H2
|
[H][H]
|
ethylene
|
CH2=CH2
|
C=C
|
ethanol
|
CH3CH2OH
|
CCO
|
carbon dioxide
|
CO2
|
O=C=O
|
Hydrogen cyanide
|
HCN
|
C#N
|
For easier understanding, here is some representations in SMILES notation.
Atomic symbol:
C methane,CH4
O water,H2O
S hydrogen sulfite,H2S
N ammonia,NH3
P phosphine,PH3
Cl hydrogen chloride,HCl
Bond(s):
− single
= double
# triple
: aromatic
Branches:
- enclosed in parentheses"( )"
e.g. CC(C)C(=O)O for isobutric acid with RN 79-31-2
-also can be nested or stacked
e.g. C=CC(CCC)C(C(C)C)CCC for 3-propyl 4-isopropyl 1-heptene
Cyclic Structures:
- breaking of one single or double(aromatic) bond in each ring.
- the bonds are numbered in any order, designating ring opening/ closure by a digit immediately following the atomic symbol at each ring closure
-each SMILES notation will start and end with C1
TIPS:
*usually hydrogen is not shown
*elements must be shown in bracket, e.g. [Au] for gold
*single bond & aromatic bonds doesn't need to be written
*aromatic carbon is indicated by lower case
*a molecule can has more than one valid notation,e.g. CC(=O)C and O=C(C)C both for acetone
*symbol asterisks '' * '' indicate where each SMILES notation begin
« Older posts
ℒadies of ℬellatrix
Admin 1
Name: Nurul'Ain Najiha binti Jumadi
Jyea for short
#Matric: 1622452
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 2
Name: Fatin binti Kamaruddin
Fatin for short
#Matric: 1627012
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 3
Name: Jasrina binti Mohd Jalil
Jasrina for short
#Matric: 1625806
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 4
Name: Fatimah Atirah binti Jumaat
Atirah for short
#Matric: 1620898
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 5
Name: Nur Asyikin binti Ishak
Syiqin for short
#Matric: 1626280
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 6
Name: Kamalia Athirah binti Kamarudin
Kamalia for short
#Matric: 1622726
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 7
Name: Nur Afieqah binti Mohd Radzi
Afieqah for short
#Matric: 1628148
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
Admin 8
Name: Nurul Sakinah binti Alias
Sakinah for short
#Matric: 1627358
Pursuing Bachelor of Biotechnology (Honors)
IIUM Kuantan
