Bismillahirrahmanirrahim...Assalamualaikum..Hello there!! Today's lecture is about a SMILE..we will give a little intro about this...
This is our first impression about SMILES.
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| we don't get it! arggghhh |
Not like this!
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| ngehehehe |
Let's go!! SMILES or it's real name, Simplified Molecular-input Line-entry System is a specification in form of a line notation for describing the structure of chemical molecules using short ASCII (American Standard Code for Information Interchange) strings. Dear readers, you can click on the word SMILE up there to get the details about this simple notation.To know what task had been given to us, continue on this page pals! The one under the structure is the SMILES notation. As you can see, this sort of notation is only in straight line and have no hydrogen atom.
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| click on the picture for clear vision |
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Symbol
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Description
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Examples
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*
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any atom
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*
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a
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aromatic
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aN(=O)O
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A
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aliphatic
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AAA
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C
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aliphatic carbon
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c
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aromatic carbon
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[#6]
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any carbon
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Dn
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the number of heavy
neighbors
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[*;D2] any atom with
two non-H connections
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Hn
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number of attached
hydrogens
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[*;H2] atom with two
hydrogens
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Yn
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number of at least
attached hydrogens
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[*;Y2] atom with two or
more hydrogens # ICM extension
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Rn
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the number of rings
the atom belongs to
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[#6;R2] any carbon in
two rings
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rn
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the size of smallest
ring the atom belongs to
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[*;r6]
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vn
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valence, sum of bond
orders of all neighbors
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Xn
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the number of all
neighbors including hydrogens
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-
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negative charge
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[--], [-2]
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+n
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positive charge
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[++], [+2]
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^n
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sp1,sp2,sp3
hybridization
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e.g. [C;^2] sp2 carbon
# ICM extension
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yn
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ring number in SSSR
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e.g. [*;y1] any atom
which belongs to the first ring # ICM extension
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#n
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atomic number
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[#7]
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@
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anticlockwise
chirality
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C[C@H](F)O
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@@
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clockwise chirality
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~
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any bond
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C~C
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:
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aromatic bond
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c:c
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-,=,#
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single, double and
triple bonds
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C#C
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=&!@
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bond SMART notation
for double, not in ring
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acC=&!@Cca
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!primitive
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negation
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[!C] non-aliphatic
carbon, [*;!R] any atom not in a ring
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expr1&expr2
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logical and (high
precedence)
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[c,n&H1] any arom
carbon OR H-pyrrole nitrogen
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expr1,expr2
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logical or
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[C,N,O] C or N or O
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expr1;expr2
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logical and (low
precedence)
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[c,n;H1] arom carbon
OR nitrogen with one hydrogen
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That's all for today.Enjoy! Thank You.
^_^
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