Table 3 Prediction of the IUPAC name of isomers not present in the training set
InChI | IUPAC name | Predicted IUPAC name |
|---|---|---|
InChI = 1S/C15H13Cl3O4S/c16-10–1-4–13(5–2-10)23(20,21)9–12(19)8–22-15–6-3–11(17)7–14(15)18/h1-7,12,19H,8-9H2/t12-/m1/s1 | (2R)-1-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenoxy)propan-2-ol | (2R)-1-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenoxy)propan-2-ol |
InChI = 1S/C15H13Cl3O4S/c16-10–1-4–13(5–2-10)23(20,21)9–12(19)8–22-15–6-3–11(17)7–14(15)18/h1-7,12,19H,8-9H2/t12-/m0/s1 | (2S)-1-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenoxy)propan-2-ol | (2S)-1-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenoxy)propan-2-ol |
InChI = 1S/C20H18N2O/c1-23–20-15–9-8–10-17(20)16–21-22(18–11-4–2-5–12-18)19–13-6–3-7–14-19/h2-16H,1H3/b21-16+ | N-[(E)-(2-methoxyphenyl)methylideneamino]-N-phenylaniline | N-[(E)-(2-methoxyphenyl)methylideneamino]-N-phenylaniline |
InChI = 1S/C20H18N2O/c1-23–20-15–9-8–10-17(20)16–21-22(18–11-4–2-5–12-18)19–13-6–3-7–14-19/h2-16H,1H3/b21-16- | N-[(Z)-(2-methoxyphenyl)methylideneamino]-N-phenylaniline | N-[(Z)-(2-methoxyphenyl)methylideneamino]-N-phenylaniline |
InChI = 1S/C17H18N2/c1-12–3-5–16-14(7–12)9–18-11–19(16)10–15-8–13(2)4–6-17(15)18/h3-8H,9-11H2,1-2H3 | (1S,9S)- / (1R,9R)-5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaenea | 5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene |