Table 5 A collection of SMILES attributes that can be interpreted as promoters of activity or inactivity of compounds against 3CLPro
SMILES attribute | Interpretation |
|---|---|
Promoter of activity increase | |
 O… = …… | Presence of aliphatic oxygen and double bond |
  +  +  +  + N–-B2 =  =  | Presence of nitrogen and double bond |
  = …O … (… | Presence of aliphatic oxygen and double bond and branching |
 C…C…… | Presence of two successive aliphatic carbon |
 C… = … (… | Presence of aliphatic carbon and double bond with branching |
 BOND10000000 | Presence of double bond in the structure of compound |
 C…3…… | Presence of at least three rings |
 C … (… = … | Presence of carbon and double bond and branching |
 C…N … (… | Presence of aliphatic carbon and aliphatic nitrogen and branching |
 C…O … (… | Presence of aliphatic carbon and aliphatic oxygen and branching |
 C…2… = … | Presence of at least two rings and double bond |
 NOSP11000000 | Molecule contains nitrogen and oxygen |
 1… (…… | Presence of at least one ring with branching |
Promoter of activity decrease | |
  +  +  +  + N–-O =  =  =  | Presence of nitrogen and oxygen and double bond |
  +  +  +  + O–-B2 =  =  | Presence of oxygen and double bond |
 C…C…C… | Presence of three successive aliphatic carbon |
 C… = …3… | Presence of aliphatic carbon and double bond and at least three rings |
 H…@…… | Presence of hydrogen and stereo specific bonds |