Open Access
Table B.1
Features of molecules used for ML
| Molecule name | Molecule formula | Mass | #atoms | –OH | –C(O)– | –COOH | –C(O)O– | –O– | –NH2 | –CN | –N–C(O)– | Valence electrons | H–bond acceptor | H–bond donor | TPSA |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| amu | # | # | # | # | # | # | # | # | # | # | # | #2 | |||
| Methane | CH4 | 16 | 5 | – | – | – | – | – | – | – | – | 8 | 0 | 0 | 0 |
| Ammonia | NH3 | 17 | 4 | – | – | – | – | – | – | – | – | 8 | 1 | 1 | 35 |
| Water | H2O | 18 | 3 | 1 | – | – | – | – | – | – | – | 8 | 0 | 0 | 32 |
| Acetylene | C2H2 | 26 | 4 | – | – | – | – | – | – | – | – | 10 | 0 | 0 | 0 |
| Hydrogen cyanide | HCN | 27 | 3 | – | – | – | – | – | – | 1 | – | 10 | 1 | 0 | 24 |
| Carbon monoxide | CO | 28 | 2 | – | – | – | – | – | – | – | – | 12 | 1 | 0 | 17 |
| Ethylene | C2H4 | 28 | 6 | – | – | – | – | – | – | – | – | 12 | 0 | 0 | 0 |
| Ethylene glycole | (CH2OH)2 | 62 | 10 | 2 | – | – | – | – | – | – | – | 12 | 2 | 2 | 40 |
| Dinitrogen | N2 | 28 | 2 | – | – | – | – | – | – | – | – | 10 | 2 | 0 | 48 |
| Ethane | C2H6 | 30 | 8 | – | – | – | – | – | – | – | – | 14 | 0 | 0 | 0 |
| Formaldehyde | H2CO | 30 | 4 | – | L | – | – | – | – | – | – | 12 | 1 | 0 | 17 |
| Methylamine | CH3NH2 | 31 | 7 | – | – | – | – | – | 1 | – | – | 14 | 1 | 1 | 26 |
| Methanol | CH3OH | 32 | 6 | 1 | – | – | – | – | – | – | – | 14 | 1 | 1 | 20 |
| Oxygen | O2 | 32 | 2 | – | – | – | – | – | – | – | – | 8 | 0 | 0 | 32 |
| Hydroxylamine | NH2OH | 33 | 5 | 1 | – | – | – | – | 1 | – | – | 14 | 2 | 2 | 46 |
| Methylacetylene | CH3CCH | 40 | 7 | – | – | – | – | – | – | – | 16 | 0 | 0 | 0 | |
| Acetonitrile | CH3CN | 41 | 6 | – | – | – | – | – | – | 1 | – | 16 | 1 | 0 | 24 |
| methylisocyanide | CH3NC | 41 | 6 | – | – | – | – | – | – | 1 | – | 16 | 0 | 0 | 4 |
| Propene | CH2CHCH3 | 42 | 9 | – | – | – | – | – | – | – | – | 18 | 0 | 0 | 0 |
| Isocyanic acid | HNCO | 43 | 4 | – | – | – | – | – | – | – | – | 16 | 2 | 1 | 41 |
| Acetaldehyde | CH3CHO | 44 | 7 | – | 1 | – | – | – | – | – | – | 18 | 1 | 0 | 17 |
| Carbon dioxide | CO2 | 44 | 3 | – | – | – | – | – | – | – | – | 16 | 2 | 0 | 34 |
| Ethylene oxide | c–C2H4O | 44 | 7 | – | – | – | – | 1 | – | – | – | 18 | 1 | 0 | 13 |
| Nitrous oxide | N2O | 44 | 3 | – | – | – | – | – | – | – | – | 16 | 2 | 0 | 51 |
| Propane | C3H8 | 44 | 11 | – | – | – | – | – | – | – | – | 20 | 0 | 0 | 0 |
| Formamide | NH2CHO | 45 | 6 | – | – | – | – | – | – | 1 | 18 | 1 | 1 | 43 | |
| Dimethylether | CH3OCH3 | 46 | 9 | – | – | – | 1 | – | – | – | 20 | 1 | 0 | 9 | |
| Ethanol | CH3CH2OH | 46 | 9 | 1 | – | – | – | – | – | – | – | 20 | 1 | 1 | 20 |
| Formic acid | HCOOH | 46 | 5 | – | – | 1 | – | – | – | – | – | 18 | 1 | 1 | 37 |
| Nitrogen dioxide | NO2 | 46 | 3 | – | – | – | – | – | – | – | – | 17 | 3 | 0 | 54 |
| Cyanoacetylene | HC3N | 51 | 5 | – | – | – | – | – | – | 1 | – | 18 | 1 | 0 | 24 |
| Acrylonitrile | CH2CHCN | 53 | 7 | – | – | – | – | – | – | 1 | – | 20 | 1 | 0 | 24 |
| Propionitrile | CH3CH2CN | 55 | 9 | – | – | – | – | – | – | 1 | – | 22 | 1 | 0 | 24 |
| Acetone | CH3COCH3 | 58 | 10 | – | 1 | – | – | – | – | – | – | 24 | 1 | 0 | 17 |
| Allyl alcohol | CH2CHCH2OH | 58 | 10 | 1 | – | – | – | – | – | – | – | 24 | 1 | 1 | 20 |
| Propionaldehyde | CH3CH2CHO | 58 | 10 | – | 1 | – | – | – | – | – | – | 24 | 1 | 0 | 17 |
| Acetic acid | CH3COOH | 60 | 8 | – | – | 1 | – | – | – | – | – | 24 | 1 | 1 | 37 |
| Glycolaldehyde | HOCH2CHO | 60 | 8 | 1 | 1 | – | – | – | – | – | – | 24 | 2 | 1 | 37 |
| Glycolonitrile | HOCH2CN | 57 | 7 | 1 | – | – | – | – | – | – | 1 | 24 | 2 | 1 | 44 |
| Methyl formate | CH3OCHO | 60 | 8 | – | – | – | 1 | – | – | – | – | 24 | 2 | 0 | 26 |
| Pentane | C5H12 | 72 | 17 | – | – | – | – | – | – | – | – | 32 | 0 | 0 | 0 |
| N,N–DMF | (CH3)2NCHO | 73 | 12 | – | – | – | – | – | – | – | 1 | 30 | 1 | 0 | 20 |
| Ethyl formate | CH3CH2OCHO | 74 | 11 | – | – | – | 1 | – | – | – | – | 30 | 2 | 0 | 26 |
| Dicyanoacetylene | NCCCCN | 76 | 6 | – | – | – | – | – | – | 2 | – | 26 | 2 | 0 | 48 |
| Benzene | C6H6 | 78 | 12 | – | – | – | – | – | – | – | – | 30 | 0 | 0 | 0 |
| Hexane | C6H14 | 86 | 20 | – | – | – | – | – | – | – | – | 38 | 0 | 0 | 0 |
| Toluene | CH3C6H5 | 92 | 15 | – | – | – | – | – | – | – | – | 36 | 0 | 0 | 0 |
| 1,1-Dichloroethane | CH3CHCl2 | 98 | 8 | – | – | – | – | – | – | – | – | 26 | 0 | 0 | 0 |
| Heptane | C7H16 | 100 | 23 | – | – | – | – | – | – | – | – | 44 | 0 | 0 | 0 |
| Benzonitrile | c–C6H5CN | 103 | 13 | – | – | – | – | – | – | 1 | – | 38 | 1 | 0 | 24 |
| Benzaldehyde | C6H5CHO | 106 | 14 | – | 1 | – | – | – | – | – | – | 40 | 1 | 0 | 17 |
| Ethylbenzene | CH3CH2C6H5 | 106 | 18 | – | – | – | – | – | – | – | – | 42 | 0 | 0 | 0 |
| o–Xylene | (CH3)2C6H4 | 106 | 18 | – | – | – | – | – | – | – | – | 42 | 0 | 0 | 0 |
| Cytosine | C4H5N3O | 111 | 13 | – | – | – | – | – | 1 | – | 1 | 42 | 3 | 2 | 72 |
| Octane | C8H18 | 114 | 26 | – | – | – | – | – | – | – | – | 50 | 0 | 0 | 0 |
| Trichloromethane | CHCl3 | 118 | 5 | – | – | – | – | – | – | – | – | 26 | 0 | 0 | 0 |
| Thymine | C5H6N2O2 | 126 | 15 | – | – | – | – | – | – | – | 1 | 48 | 2 | 2 | 66 |
| Naphthalene | C10H8 | 128 | 18 | – | – | – | – | – | – | – | – | 48 | 0 | 0 | 0 |
| Nonane | C9H20 | 128 | 29 | – | – | – | – | – | – | – | – | 56 | 0 | 0 | 0 |
| Adenine | C5H5N5 | 135 | 15 | – | – | – | – | – | 1 | – | – | 50 | 4 | 2 | 80 |
| Decane | c10h22 | 142 | 32 | – | – | – | – | – | – | – | – | 62 | 0 | 0 | 0 |
| 1,2–Dichlorobenzene | C6H4Cl2 | 146 | 12 | – | – | – | – | – | – | – | – | 42 | 0 | 0 | 0 |
| Guanine | C5H5N5O | 151 | 16 | – | – | – | – | – | 1 | – | 1 | 56 | 4 | 3 | 100 |
| Undecane | C11H24 | 156 | 35 | – | – | – | – | – | – | – | – | 68 | 0 | 0 | 0 |
| Dodecane | C12H26 | 170 | 38 | – | – | – | – | – | – | – | – | 74 | 0 | 0 | 0 |
| Tridecane | C13H28 | 184 | 41 | – | – | – | – | – | – | – | – | 80 | 0 | 0 | 0 |
| Tetradecan | C14H30 | 198 | 44 | – | – | – | – | – | – | – | – | 86 | 0 | 0 | 0 |
| Pentadecane | C15H32 | 212 | 47 | – | – | – | – | – | – | – | – | 92 | 0 | 0 | 0 |
| Hexadecane | C16H34 | 226 | 50 | – | – | – | – | – | – | – | – | 98 | 0 | 0 | 0 |
| Heptadecane | C17H36 | 240 | 53 | – | – | – | – | – | – | – | – | 104 | 0 | 0 | 0 |
| 2–Deoxyadenosine | C10H13N5O3 | 251 | 31 | 2 | – | – | – | 1 | 1 | – | – | 96 | 8 | 3 | 119 |
| Octadecane | C18H38 | 254 | 56 | – | – | – | – | – | – | – | – | 110 | 0 | 0 | 0 |
| 2–Deoxyguanosine | C10H13N5O4 | 267 | 32 | 2 | – | – | – | 1 | 1 | – | 1 | 102 | 8 | 4 | 139 |
| Nonadecane | C19H40 | 268 | 59 | – | – | – | – | – | – | – | – | 116 | 0 | 0 | 0 |
| Icosane | C20H42 | 282 | 62 | – | – | – | – | – | – | – | – | 122 | 0 | 0 | 0 |
| Henicosane | C21H44 | 296 | 65 | – | – | – | – | – | – | – | – | 128 | 0 | 0 | 0 |
| Coronene | C24H12 | 300 | 36 | – | – | – | – | – | – | – | – | 108 | 0 | 0 | 0 |
| Docosane | C22H46 | 310 | 68 | – | – | – | – | – | – | – | – | 134 | 0 | 0 | 0 |
| Tricosane | C23H48 | 324 | 71 | – | – | – | – | – | – | – | – | 140 | 0 | 0 | 0 |
| Coronene | C24H50 | 338 | 74 | – | – | – | – | – | – | – | – | 108 | 0 | 0 | 0 |
| Tetracosane | C25H52 | 352 | 77 | – | – | – | – | – | – | – | – | 146 | 0 | 0 | 0 |
| Pentacosane | C26H54 | 366 | 80 | – | – | – | – | – | – | – | – | 152 | 0 | 0 | 0 |
| Hexacosane | C27H56 | 380 | 83 | – | – | – | – | – | – | – | – | 158 | 0 | 0 | 0 |
| Heptacosane | C28H58 | 394 | 86 | – | – | – | – | – | – | – | – | 164 | 0 | 0 | 0 |
| Octacosane | C29H60 | 408 | 89 | – | – | – | – | – | – | – | – | 170 | 0 | 0 | 0 |
| Octacosane | C30H62 | 422 | 92 | – | – | – | – | – | – | – | – | 170 | 0 | 0 | 0 |
| Nonacosane | C31H64 | 436 | 95 | – | – | – | – | – | – | – | – | 176 | 0 | 0 | 0 |
| Dotriacontane | C32H66 | 450 | 98 | – | – | – | – | – | – | – | – | 194 | 0 | 0 | 0 |
| Tritriacontane | C33H68 | 464 | 101 | – | – | – | – | – | – | – | – | 200 | 0 | 0 | 0 |
| Tetratriacontane | C34H70 | 478 | 104 | – | – | – | – | – | – | – | – | 206 | 0 | 0 | 0 |
| Pentatriacontane | C35H72 | 492 | 107 | – | – | – | – | – | – | – | – | 212 | 0 | 0 | 0 |
| Hexatriacontane | C36H74 | 506 | 110 | – | – | – | – | – | – | – | – | 218 | 0 | 0 | 0 |
| Heptatriacontane | C37H76 | 520 | 113 | – | – | – | – | – | – | – | – | 224 | 0 | 0 | 0 |
| Octatriacontane | C38H78 | 534 | 116 | – | – | – | – | – | – | – | – | 230 | 0 | 0 | 0 |
| Nonatriacontane | C39H80 | 548 | 119 | – | – | – | – | – | – | – | – | 236 | 0 | 0 | 0 |
| Tetracontane | C40H82 | 562 | 122 | – | – | – | – | – | – | – | – | 242 | 0 | 0 | 0 |
| Hentetracontane | C41H84 | 576 | 125 | – | – | – | – | – | – | – | – | 248 | 0 | 0 | 0 |
| Dotetracontane | C42H86 | 590 | 128 | – | – | – | – | – | – | – | – | 254 | 0 | 0 | 0 |
| Tritetracontane | C43H88 | 604 | 131 | – | – | – | – | – | – | – | – | 260 | 0 | 0 | 0 |
| Tetratetracontane | C44H90 | 618 | 134 | – | – | – | – | – | – | – | – | 266 | 0 | 0 | 0 |
| Pentatetracontane | C45H92 | 632 | 137 | – | – | – | – | – | – | – | – | 272 | 0 | 0 | 0 |
| Hexatetracontane | C46H94 | 646 | 140 | – | – | – | – | – | – | – | – | 278 | 0 | 0 | 0 |
| Heptatetracontane | C47H96 | 660 | 143 | – | – | – | – | – | – | – | – | 284 | 0 | 0 | 0 |
| Octatetracontane | C48H98 | 674 | 146 | – | – | – | – | – | – | – | – | 290 | 0 | 0 | 0 |
| Nonatetracontane | C49H100 | 688 | 149 | – | – | – | – | – | – | – | – | 296 | 0 | 0 | 0 |
| Pentacontane | C50H102 | 702 | 152 | – | – | – | – | – | – | – | – | 302 | 0 | 0 | 0 |
| Henpentacontane | C51H104 | 716 | 155 | – | – | – | – | – | – | – | – | 308 | 0 | 0 | 0 |
| Dopentacontane | C52H106 | 730 | 158 | – | – | – | – | – | – | – | – | 314 | 0 | 0 | 0 |
| Tripentacontane | C53H108 | 744 | 161 | – | – | – | – | – | – | – | – | 320 | 0 | 0 | 0 |
| Tetrapentacontane | C54H110 | 758 | 164 | – | – | – | – | – | – | – | – | 326 | 0 | 0 | 0 |
| Pentapentacontane | C55H112 | 772 | 167 | – | – | – | – | – | – | – | – | 332 | 0 | 0 | 0 |
| Hexapentacontane | C56H114 | 786 | 170 | – | – | – | – | – | – | – | – | 338 | 0 | 0 | 0 |
| Heptapentacontane | C57H116 | 800 | 173 | – | – | – | – | – | – | – | – | 344 | 0 | 0 | 0 |
| Octapentacontane | C58H118 | 814 | 176 | – | – | – | – | – | – | – | – | 350 | 0 | 0 | 0 |
| Nonapentacontane | C59H120 | 828 | 179 | – | – | – | – | – | – | – | – | 356 | 0 | 0 | 0 |
| Hexacontane | C60H122 | 842 | 182 | – | – | – | – | – | – | – | – | 362 | 0 | 0 | 0 |
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