Answer to KOS1110 Assignment 3 - Question 5
The formats that can be used to save ChemSketch molecular structures are ".skc", ".cdx" and ".mol"
When saved under different formats, a certain molecular structure will vary in terms of source code.
The molecule used as the example is Alanine, with the molecular formula C3H7NO2.
Below are the different codes resulting from the formats ".skc", ".cdx", and ".mol" respectively:
A Created with ACD/ChemSketch X a ] Arial d C [ C @ @ H ] ( N ) C ( O ) = O
!
nEDN C C& % $ b
Arial` X !
rbEDN B C%
Arial` X !
bEsDN K H %
Arial` X !
VOXEDN B N & % b
Arial` X !
.`EDN @6C C%
Arial` X !
+UEDN jC O & % b
Arial` X !
PiEDN Y+cC O %
Arial` X ' X ' ) ! X ' X ' X ' X ' ( X X E A Arial d ( 2
H X C ? Arial d R
H ] X o k Arial d ) - 2 - a m i n o p r o p a n o i c a c i d
@ H
VjCD0100 ACD/ChemSketch d
C[C@@H](N)C(O)=O R
T5
` CH3
R xz
M )z
` H
ti
` NH2
xr @)w
jN nd
` OH
e^
` O
R
)\ R
R
R
R
R
(2 8
R
A
# )-2-aminopropanoic acid >
I Arial
ACD/Labs0911051511
6 5 0 0 0 0 0 0 0 0 1 V2000
14.5009 -9.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5009 -7.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3491 -9.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3491 -11.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1972 -9.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6527 -9.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
6 1 1 0 0 0 0
M END
Looking at the source code for the three formats used for saving the same molecular structure, Alanine, it appears that the ".mol" format is the simplest in the sense that it uses only numerical codes and standard characters, and not to mention that it is also the shortest.
Apart from that, the ".mol" file is also the smallest in size, next to the other two. Compare the size (in bytes) of these three files:
".skc" = 1, 055
".cdx" = 1, 147
".mol" = 631
