Table 2.

Functional groups included in the data scheme (first part of the tag, cf. Table 1).

abbreviation	type	functional group
A*	CHx–CHxa, CHx = CHxb, CHx ≡ CHxc	alkane
Ac	CHx–O–C(=O)–CH=CH2a	acrylate
Ace	CHx–O–C(–X)2–O—CHxa,b	acetal
Ad	CHx–C( = O)–N–X2a, d	amide
Ak	CHx–O–Ha	alcohol
Al	X–C(–H) = Oa, b	aldehyde
Am	CHx–N–X2a, d	amine
B**	CH–CH (arom.)	benzene
CA**	CH2—CH2 (cyc.)	cycloalkane with 6 < (ring size) < 18
CA5**	CH2—CH2 (cyc.)	cycloalkane with ring size 5
CA6**	CH2—CH2 (cyc.)	cycloalkane with ring size 6
Cac	CHx–C( = O)–O—Ha	carboxylic acid
DS	CHx–S–S–CHxa	disulfide
E	CHx–O–CHxa	ether
Es	CHx–C( = O)–O–CHxa	ester
K	CHx–C( = O)–CHxa	ketone
mAc	CHx–O–C( = O)–C(–CH3) = CHxa	methacrylate
Nl	CHx–C ≡ Na	nitrile
No	CHx–N–O2a	nitro
Sd	CHx–S–CHxa	sulfide
Tl	CHx–S—Ha	thiol

^ax ∈ [0, 1, 2, 3], ^bx ∈ [0, 1, 2], ^cx ∈ [0, 1], ^dX ∈ [H, CH_x].

*Both, alkenes (sp²) and alkynes (sp¹) are abbreviated ‘A’ in the first part of the tag.

**Functional groups inside cycloalkanes or aromatic benzene rings are also abbreviated

‘CA’ and ‘B’, respectively, in the first part of the tag.