Table 6 Comparison of original structures and reference IUPAC names with OPSIN retranslated structures derived from AI-generated IUPAC Names (AINs), Illustrating Model Robustness and Alternative Naming. (1 billion model)
From: STOUT V2.0: SMILES to IUPAC name conversion using transformer models
Original compound (reference | original structure) | STOUT-generated compound (AIN | OPSIN-translated structure) | Tanimoto similarity |
|---|---|---|
bis[bis(2-methylpropyl)amino]-bis[ethyl(methyl)amino]azanium |
tris[bis(2-methylpropyl)amino]-[ethyl(methyl)amino]azanium | 1.0 |
5-[(11S,12S)-12-(aminomethyl)-6-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-11-methyl-13-pent-3-ynyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline |
5-[(11S,12S)-12-(aminomethyl)-8-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-11-methyl-13-pent-3-ynyl-10-oxa-2,4,6,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline | 0.96 |
[(1R,5S)-3-pentadecan-8-yl-3-azabicyclo[3.2.1]octan-8-yl]cyanamide |
[(1S,5R)-3-pentadecan-8-yl-3-azabicyclo[3.2.1]octan-8-yl]cyanamide | 1.0 |
(1R,3S,5S,6R)-5-[(hex-5-enoylamino)methyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide |
(1R,3S,5R,6R)-5-[(hex-5-enoylamino)methyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide | 1.0 |
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[carboxymethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid |
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[carboxymethyl(methyl)amino]ethoxy]-5,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid | 0.99 |
