Appendix - Design and Use of Relational Databases in Chemistry - page 182

Table A.3 Fragments Definitions and Partial Surface Areas (Continued)

psa Smarts Description

4.10 [n+1;H0;D3;v4;$(n(:*)(:*):*)] :[n+](:):

3.88 [n+1;H0;D3;v4;$(n-*)] -[n+](:):

8.39 [n+0;H0;D3;v5;$(n=*)] =[n](:):

11.3 [#8+1;H0;D2] 28.5 - 2*8.6

Nonstandard valency

12.8 [#8+1;H1;D2] 28.5 - 2*8.6 + 1.5

nonstandard valency

11.3 [#8;H0;D2;v4] 28.5 - 2*8.6

Nonstandard valency

2.7 [#8;H0;D3;v4] 28.5 - 3 *8.6

nonstandard valency

2.7 [#8+1;H0;D3;v3] 28.5 - 3*8.6

Nonstandard valency

7.4 [NH+0;v5;D3] =N(-)-

30.5 - 8.2*3 + 1.5
nonstandard valency

14.10 [#7;v2;D2] 30.5 - 2*8.2

-[N]-
Nonstandard valency

15.6 [NH+0;v5;D2] 30.5 - 2*8.2 + 1.5

-N#, =N=
nonstandard valency

35.00 [NH3] 30.5 + 3*1.5

Nonstandard valency?

2.68 O=[N+][O-] 17.07 - 23.06 - 3.01 + 11.68

(O=) - ([O-])- - (-N(-)-) + (N(=)=)
fix to make charge-separated spelling work

33.03 N=[N+]=[N-] 23.79 + 13.6 - 4.36

(N#) + (=N#) - (-[N+]#)
fix to make charged-separated spelling work.

A.5 Tables Used in Functions
Many of the examples in this topic and the functions in this Appendix
rely on tables of data to operate. This technique of storing data separately
from the function definition makes modification of the data very simple.
It also uses all of the data integrity features of a relational database. Data
in these tables can be used in various ways, not only in the functions for
which they were intended.