1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
|
:number of heavy atoms
:number of bonds between non-H atoms
:number of rings
:number of query atoms
:number of query bonds
:number of charges
:number of sp-hybridized carbon atoms
:number of sp2-hybridized carbon atoms
:total number of carbon atoms
:number of carbon atoms with at least 1 bond to a hetero atom
:number of carbon atoms with at least 2 bonds to a hetero atom
:number of carbon atoms with at least 3 bonds to a hetero atom
:number of carbon atoms with 4 bonds to a hetero atom
:number of sp2-hybridized oxygen atoms
:number of sp3-hybridized oxygen atoms
:number of sp-hybridized nitrogen atoms
:number of sp2-hybridized nitrogen atoms
:number of sp3-hybridized nitrogen atoms
:number of sulfur atoms
:total number of selenium and tellurium atoms
:number of fluorine atoms
:number of chlorine atoms
:number of bromine atoms
:number of iodine atoms
:number of phosphorus atoms
:number of boron atoms
:total number of metal atoms
:total number of "other" atoms (not listed above) and halogens
:number of single bonds
:number of double bonds
:number of triple bonds
:number of aromatic bonds
:number of C-O single bonds
:number of C=O double bonds
:number of C/N bonds (any type)
:number of heteroatom/heteroatom bonds (any type)
:number of 3-membered rings
:number of 4-membered rings
:number of 5-membered rings
:number of 6-membered rings
:number of 7-membered rings
:number of 8-membered rings
:number of 9-membered rings
:number of 10-membered rings
:number of 11-membered rings
:number of 12-membered rings
:number of 13-membered or larger rings
:number of rings containing nitrogen (any number)
:number of rings containing 1 nitrogen atom
:number of rings containing 2 nitrogen atoms
:number of rings containing 3 or more nitrogen atoms
:number of rings containing oxygen (any number)
:number of rings containing 1 oxygen atom
:number of rings containing 2 or more oxygen atoms
:number of rings containing sulfur (any number)
:number of heterocycles (any type)
:number of aromatic rings (any type)
:number of benzene rings
:number of bonds belonging to two or more rings
:number of atoms belonging to group 1 of the periodic system
:number of atoms belonging to group 2 of the periodic system
:number of atoms belonging to group 13 of the periodic system
:number of atoms belonging to group 14 of the periodic system
:number of atoms belonging to group 15 of the periodic system
:number of atoms belonging to group 16 of the periodic system
:number of atoms belonging to group 17 of the periodic system
:number of atoms belonging to group 18 of the periodic system
:number of atoms belonging to the transition metals
:number of atoms belonging to the lanthanides or actinides
:number of isotopes
:number of radicals
|
