Table 2 Derivation of the SMILES string CC(C)CCO (Isopentanol) from the root smiles “symbol”

←

atom chain

Rule 3

←

C chain

Rule 5

←

C atom Nbranch chain

Rule 4

←

C C Nbranch chain

Rule 5

←

C C branch chain

Rule 7

←

C C ( chain_rparen chain

Rule 8

←

C C ( chain rparen chain

Rule 9

←

C C ( atom rparen chain

Rule 2

←

C C ( C rparen chain

Rule 5

←

C C ( C ) chain

Rule 10

←

C C ( C ) atom chain

Rule 3

←

C C ( C ) C chain

Rule 5

←

C C ( C ) C atom chain

Rule 3

←

C C ( C ) C C chain

Rule 5

←

C C ( C ) C C atom

Rule 2

←

C C ( C ) C C O

Rule 6