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| No. | Name | Structure | |
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Calibration set |
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| 1 | N-[2-(5-Methoxyindol-3-yl)ethyl]acetamide (Melatonin) | C13H16N2O2 | 0.09 |
| 2 | 2-Amino-3-(5- hydroxyindolin-3-yl)propanoic acid,5-hydroxy-tryptophan (5-HO-TP) | C11H12N2O3 | 0.31 |
| 3 | 3-Methoxy-tyramine (3-MT) | C9H13NO2 | 0.39 |
| 4 | 3-(2-Aminoethyl)indol-5-ol (5-HO-T) | C10H12N2O | 0.46 |
| 5 | (Dimethylaminoethyl)- 1H-indol-5-ol (Bufotenin) | C12H16N2O | 0.50 |
| 6 | p-Methoxyphen ethylamine | C9H13NO | 0.53 |
| 7 | 2-(3,4-Dimethoxyphenyl)ethylamine (DMPEA) | C10H15NO2 | 0.59 |
| 8 | 1-Methyl-3,4-dihydrobeta-carbolin-7-ol (Hannalol) | C12H12N2O | 0.68 |
| 9 | 2-(3,4-Dimethoxyphenyl)-N-methylethylamine (N-Me-DMPEA) | C11H17NO2 | 0.69 |
| 10 | 1-Methylbeta-carbolin-7-ol (Harmol) | C12H10N2O | 0.71 |
| 11 | 2-(Methylamino)-1-phenylpropan-1-one (Methcathinone) | C10H12NO | 0.85 |
| 12 | 1-(p-Fluorophenyl)piperazine (4FPP) | C10H13FN2 | 0.87 |
| 13 | 2-Phenylethylamine | C8H11N | 0.89 |
| 14 | 2-Dimethylamino-1-phenylpropan-1-one (Dimethylcathinone) | C11H15NO | 0.9 |
| 15 | 1-(2-Methoxyphenyl)piperazine (2MPP) | C11H16N2O | 0.98 |
| 16 | 2,5-Dimethoxyphenethylamine (2C–H) | C10H15NO2 | 1.00 |
| 17 | 1-(3-Methoxyphenyl)piperazine (3MPP) | C11H16N2O | 1.01 |
| 18 | 2-Ethylamino-1-phenyl-propan-1-one (Ethcathinone) | C11H15NO | 1.02 |
| 19 | 1-(3-Fluorophenyl)piperazine (3FPP) | C10H13FN2 | 1.03 |
| 20 | 1-(4-Methoxyphenyl)piperazine (4MPP) | C11H16N2O | 1.04 |
| 21 | 1-(2-Fluorophenyl)piperazine (2FPP) | C10H13FN2 | 1.07 |
| 22 | 1-(6-Methoxy-2H-benzo[d]1,3-dioxolan-5-yl)prop-2-ylamine (MMDA-2) | C11H15NO3 | 1.12 |
| 23 | [2-(5-Methoxyindol-3-yl)ethyl]dimethylamine (5-MeO-DMT) | C13H18N2O | 1.13 |
| 24 | 1-(2-Fluorophenyl)prop-2-ylamine (2FMP) | C9H12FN | 1.14 |
| 25 | 2,5-Dimethoxy-4-nitrolphenethylamine (2C–N) | C10H14N2O4 | 1.22 |
| 26 | (2-Indol-3-ylethyl) dimethylamine, dimethyltryptamine (DMT) | C12H16N2 | 1.23 |
| 27 | (Indol-3-ylmethyl)dimethylamine (Gramine) | C11H14N2 | 1.26 |
| 28 | 2-Amino-1-(3,4-methylenedioxy phenyl)butane (BDB) | C11H15NO2 | 1.29 |
| 29 | [2-(4-Methoxyphenyl)-isopropyl]methylamine (PMMA) | C11H17NO | 1.3 |
| 30 | 1-(3-Fluorophenyl)prop-2-ylamine (3FMP) | C9H12FN | 1.31 |
| 31 | 4-Fluoro-N-hydroxyamphetamine (N-HO-4FMP) | C9H12FNO | 1.32 |
| 32 | N,N-Diethyltryptamine (DET) | C14H20N2 | 1.35 |
| 33 | Methylbeta-carboline (Harman) | C12H10N2 | 1.36 |
| 34 | N-Methyl-1-(1,3-benzodioxol-5- yl)-2-butanamine (MBDB) | C12H17NO2 | 1.44 |
| 35 | 1-(o-Chlorophenyl)piperazine (2CPP) | C10H13ClN2 | 1.45 |
| 36 | 1-(3-Chlorophenyl)piperazine (3CPP) | C10H13ClN2 | 1.49 |
| 37 | 3-{2-[Bis(methylethyl)amino]ethyl} indol-4-ol (4-HO-DIPT) | C16H24N2O | 1.53 |
| 38 | 2-Ethylamino-1-(4-methoxyphenyl)propane (PMEA) | C12H19NO | 1.54 |
| 39 | 1-(2,3-Dimethylphenyl)piperazine (2 3-XP) | C12H18N2 | 1.59 |
| 40 | Diethyl[2-(5-methoxyindol-3-yl)ethyl]amine (5-MeO-DET) | C15H22N2O | 1.60 |
| 41 | 1-(3-Trifluoromethylphenyl)piperazine (4-TFMPP) | C11H13F3N2 | 1.63 |
| 42 | [2-(5-Methoxyindol-3-yl)ethyl]methyl (methylethyl)amine (5-MeO-MIPT) | C15H22N2O | 1.64 |
| 43 | 4-Chloro-2,5-dimethoxyphenethylamine (2C–C) | C10H14ClNO2 | 1.65 |
| 44 | 7-Methoxy-1-methylbeta-carboline (Harmine) | C13H12N2O | 1.67 |
| 45 | 1-(2,4-Dimethylphenyl)piperazine (2,4-XP) | C12H18N2 | 1.71 |
| 46 | 3-{2-[Methyl (methylethyl)amino]ethyl} indol-4-ol (4HO-MIPT) | C14H20N2O | 1.72 |
| 47 | 4-Bromo-2,5-dimethoxyphenethylamine (2C-B) | C10H14BrNO2 | 1.73 |
| 48 | (2-Indol-3-ylethyl)methyl (methylethyl)amine (MIPT) | C14H20N2 | 1.75 |
| 49 | 1-(4-Chloro-2,5-dimethoxy phenyl)prop-2-ylamine (DOC) | C11H16ClNO2 | 1.83 |
| 50 | 1-(3-Thienylmethyl)piperazine (3TMP) | C9H14N2S | 1.89 |
| 51 | 4-Iodo-2,5-dimethoxyphenethylamine (2C-I) | C10H14INO2 | 1.90 |
| 52 | 3-{2-[Methyl(methylethyl)- amino]ethyl}indo-4-yl acetate (4-AcO-MIPT) | C16H22N2O2 | 1.92 |
| 53 | Bis(methylethyl)[2-(5-methoxyindol-3-yl)ethyl]amine (5-MeO-DIPT) | C17H26N2O | 1.97 |
| 54 | 3,4-Trimethyleneamphetamine (3,4-TMA) | C12H17N | 2.00 |
| 55 | 2,5-Dimethoxy-4-ethylphenethylamine (2C-E) | C12H19NO2 | 2.01 |
| 56 | 1-BenzyM-methylpiperazine (MBZP) | C12H18N2 | 2.03 |
| 57 | 2,5-Dimethoxy-4-ethylthio amphetamine (ALEPH-2) | C13H21NO2S | 2.04 |
| 58 | 1-Benzylpiperazine (BZP) | C11H16N2 | 2.06 |
| 59 | 2-(4-Iodo-2,5-dimethoxyphenyl)ethylamine (DOI) | C11H16INO2 | 2.07 |
| 60 | Bis(methylethyl)(2-indol-3-ylethyl)amine (DIPT) | C16H24N2 | 2.08 |
| 61 | 1-(2-Phenylethyl)piperazine (2PEP) | C12H18N2 | 2.19 |
| 62 | 2,5-Dimethoxy-4-propylthiophenethylamine (2C-T-7) | C13H21NO2S | 2.22 |
| 63 | [2-(5-Methoxyindol-3-yl)ethyl]dipropylamine (5-MeO-DPT) | C17H26N2O | 2.45 |
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|
Prediction set |
|
| 64 | N,N-Dimethylaminotyramine (Hordenine) | C10H15N1O1 | 0.44 |
| 65 | 2-(4-(2-Aminoethyl)-2,5-dimethoxy phenylthio)ethanol (2C-T-2-OH) | C12H19NO3S | 0.56 |
| 66 | 2-Methylamino-1-(3,4-methylene dioxyphenyl)propan-1-one (Mlone) | C11H13NO3 | 0.78 |
| 67 | 2,4,5-Trimethoxyamphetamine (TMA-2) | C12H19NO3 | 0.89 |
| 68 | 2-(5-Methoxyindol-3-yl)ethylamine (5MeO-T) | C11H14N2O | 0.92 |
| 69 | 2-Indol-3-ylethylamine (T) | C10H12N2 | 1.00 |
| 70 | N-Methyl-3,4-methylenedioxyamphetamine (MDMA) | C11H15NO2 | 1.10 |
| 71 | 1-(5-Methoxyindol-3-yl)prop-2-ylamine (5-MeO-AMT) | C12H16N2O | 1.13 |
| 72 | (2-Indol-3-ylethyl)methylamine (NMT) | C11H14N2 | 1.17 |
| 73 | Methyl(1-methyl-2-phenylethyl)amine, Methamphetamine (MA) | C10H15N | 1.29 |
| 74 | 4-(2H-Benzo[d]1,3-dioxolan-5-yl)- 3-methylbutan-2-ol (FLEA) | C11H15NO3 | 1.38 |
| 75 | [2-(4-Fluorophenyl)-isopropyl]methylamine (N-Me-4FMP) | C10H14FN | 1.48 |
| 76 | 1-(p-Chlorophenyl)piperazine (4CPP) | C10H13ClN2 | 1.50 |
| 77 | 1-(3,4-Dimethylphenyl)piperazine (3,4-XP) | C12H18N2 | 1.59 |
| 78 | 7-Methoxy-1-methyl- 3,4-dihydrobetacarboline (Harmaline) | C13H14N2O | 1.67 |
| 79 | 1-(5-Trifluoromethylphenyl)piperazine (TFMPP) | C11H13F3N2 | 1.72 |
| 80 | N-Ethyl-N-(2-(5- methoxy-li/-indol-3- yl)ethyl)propan-2-amine (5-MeO-EIPT) | C16H24N2O | 1.81 |
| 81 | 3-{2-[Bis(methylethyl)-amino]ethyl} indol-4-yl acetate (4-AcO-DIPT) | C18H26N2O2 | 1.95 |
| 82 | [2-(5-Methoxyindol-3-yl)ethyl]diprop-2-enylamine (5-MeO-DALT) | C17H22N2O | 2.06 |
| 83 | 2,5-Dimethoxy-4-isopropylthio phenethylamine (2C-T-4) | C13H21NO2S | 2.15 |
| 84 | (2-Indol-3-ylethyl)dipropylamine (DPT) | C16H24N2 | 2.37 |
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Test set |
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| 85 | 4-(2-Aminoethyl)phenol (Tyramine) | C8H11NO | 0.36 |
| 86 | p-Hydroxy-methamphetamine (4HO-MA) | C10H15NO | 0.50 |
| 87 | (2R)-2-Amino-3-indol-3-ylpropanoic acid (TP) | C11H12N2O2 | 0.60 |
| 88 | 3,4,5-Trimethoxyamphetamine (TMA) | C12H19NO3 | 0.87 |
| 89 | 2-Ethylamino-1-(3,4-methylenedioxyphenyl)propan-1-one (bk-MDEA) | C12H15NO3 | 0.95 |
| 90 | 1-Phenylpiperazine (PP) | C10H14N2 | 1.00 |
| 91 | 2-Methylamino-1-(3,4-methylenedioxy phenyl)butan-1-one (bk-MBDB) | C12H15NO3 | 1.04 |
| 92 | 1-Phenylprop-2-ylamine, Amphetamine (AM) | C9H13N | 1.13 |
| 93 | 1-Indol-3-ylprop-2-ylamine (AMT) | C11H14N2 | 1.25 |
| 94 | 1-(4-Fluorophenyl)prop-2-ylamine, 4-Fluoromethamphetamine (4FMP) | C9H12FN | 1.34 |
| 95 | (3-(2H-Benzo[d] 1,3-dioxolan-5-yl)-1- methylpropyl)methylamine (HMDMA) | C12H17NO2 | 1.45 |
| 96 | 1-(4-Fluorophenyl)-2-methyl-2-propylamine (4F-Phentermine) | C10H14FN | 1.54 |
| 97 | 2,4,6-Trimethoxyamphetamine (TMA-6) | C12H19NO3 | 1.61 |
| 98 | 1-(2,5-Dimethylphenyl)piperazine (2,5-XP) | C12H18N2 | 1.69 |
| 99 | 1-(2H-Benzo[d]1,3-dioxolan-5-yl)- 2-pyrrolidinylpentan-1-one (MDPV) | C16H21NO3 | 1.73 |
| 100 | 2,5-Dimethoxy-4-ethylthiophenethylamine (2C-T-2) | C12H19NO2S | 1.87 |
| 101 | 2-[(tert-Butyl)amino]-1-(3-chloro phenyl)propan-1-one (Bupropion) | C13H18ClNO | 1.98 |
| 102 | 2-Aminopropiophenone (Cathinone) | C9H11NO | 2.05 |
| 103 | Piperonylpiperazine (MDBZP) | C12H16N2O2 | 2.08 |
| 104 | 2-(2,4,5-Trichloro-3,6-dimethoxy phenyl)ethylamine (2C-C-3) | C10H12Cl3NO2 | 2.23 |
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