sample_id stringlengths 14 14 | chemical_name stringclasses 100
values | composition_name stringclasses 89
values | molecular_formula stringclasses 89
values | molecular_weight_g_mol float64 17 387 | observation_temperature_K float64 263 313 | observation_pressure_bar float64 0.95 1.1 | text_input stringclasses 100
values | target_property float64 62.5 842 | target_unit stringclasses 1
value | target_source stringclasses 1
value | identity_source stringclasses 1
value | split stringclasses 3
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
REALMOL_031_02 | Glutaric acid | C5H8O4 | C5H8O4 | 132.115 | 265.583 | 0.9544 | Glutaric acid is a chemical compound with molecular formula C5H8O4 and molecular weight 132.1150 g/mol. | 326.8221 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_052_37 | Uracil | C4H4N2O2 | C4H4N2O2 | 112.088 | 312.544 | 0.981 | Uracil is a chemical compound with molecular formula C4H4N2O2 and molecular weight 112.0880 g/mol. | 307.2609 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_054_04 | Guanine | C5H5N5O | C5H5N5O | 151.129 | 287.505 | 1.0081 | Guanine is a chemical compound with molecular formula C5H5N5O and molecular weight 151.1290 g/mol. | 411.93 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_022_06 | Formaldehyde | CH2O | CH2O | 30.026 | 272.901 | 0.954 | Formaldehyde is a chemical compound with molecular formula CH2O and molecular weight 30.0260 g/mol. | 88.68 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_015_06 | Diethylene glycol | C4H10O3 | C4H10O3 | 106.121 | 264.41 | 0.9803 | Diethylene glycol is a chemical compound with molecular formula C4H10O3 and molecular weight 106.1210 g/mol. | 262.705 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_003_07 | Methanol | CH4O | CH4O | 32.042 | 279.568 | 1.0303 | Methanol is a chemical compound with molecular formula CH4O and molecular weight 32.0420 g/mol. | 102.2501 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_012_40 | Ethylene glycol | C2H6O2 | C2H6O2 | 62.068 | 271.636 | 1.0695 | Ethylene glycol is a chemical compound with molecular formula C2H6O2 and molecular weight 62.0680 g/mol. | 166.6454 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_050_19 | Adenine | C5H5N5 | C5H5N5 | 135.13 | 263.324 | 0.9819 | Adenine is a chemical compound with molecular formula C5H5N5 and molecular weight 135.1300 g/mol. | 360.1165 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_049_14 | Purine | C5H4N4 | C5H4N4 | 120.115 | 308.542 | 1.0465 | Purine is a chemical compound with molecular formula C5H4N4 and molecular weight 120.1150 g/mol. | 325.7582 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_033_01 | Lactic acid | C3H6O3 | C3H6O3 | 90.078 | 307.096 | 1.0137 | Lactic acid is a chemical compound with molecular formula C3H6O3 and molecular weight 90.0780 g/mol. | 245.7394 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_050_15 | Adenine | C5H5N5 | C5H5N5 | 135.13 | 293.309 | 1.0934 | Adenine is a chemical compound with molecular formula C5H5N5 and molecular weight 135.1300 g/mol. | 370.9591 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_005_29 | 1-Propanol | C3H8O | C3H8O | 60.096 | 279.417 | 1.0864 | 1-Propanol is a chemical compound with molecular formula C3H8O and molecular weight 60.0960 g/mol. | 152.5297 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_019_16 | 2-Pentanone | C5H10O | C5H10O | 86.134 | 278.938 | 0.9609 | 2-Pentanone is a chemical compound with molecular formula C5H10O and molecular weight 86.1340 g/mol. | 207.2904 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_016_45 | Triethylene glycol | C6H14O4 | C6H14O4 | 150.174 | 276.031 | 0.9784 | Triethylene glycol is a chemical compound with molecular formula C6H14O4 and molecular weight 150.1740 g/mol. | 369.0383 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_061_22 | Naproxen | C14H14O3 | C14H14O3 | 230.263 | 278.933 | 0.9719 | Naproxen is a chemical compound with molecular formula C14H14O3 and molecular weight 230.2630 g/mol. | 508.7365 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_071_44 | Ribose | C5H10O5 | C5H10O5 | 150.13 | 291.346 | 0.976 | Ribose is a chemical compound with molecular formula C5H10O5 and molecular weight 150.1300 g/mol. | 382.3067 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_022_24 | Formaldehyde | CH2O | CH2O | 30.026 | 268.892 | 1.0334 | Formaldehyde is a chemical compound with molecular formula CH2O and molecular weight 30.0260 g/mol. | 91.4555 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_068_02 | Glucose | C6H12O6 | C6H12O6 | 180.156 | 279.228 | 0.9707 | Glucose is a chemical compound with molecular formula C6H12O6 and molecular weight 180.1560 g/mol. | 447.3551 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_035_45 | Salicylic acid | C7H6O3 | C7H6O3 | 138.122 | 300.973 | 1.0366 | Salicylic acid is a chemical compound with molecular formula C7H6O3 and molecular weight 138.1220 g/mol. | 338.4433 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_022_35 | Formaldehyde | CH2O | CH2O | 30.026 | 289.818 | 0.9986 | Formaldehyde is a chemical compound with molecular formula CH2O and molecular weight 30.0260 g/mol. | 97.9563 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_019_27 | 2-Pentanone | C5H10O | C5H10O | 86.134 | 294.488 | 1.003 | 2-Pentanone is a chemical compound with molecular formula C5H10O and molecular weight 86.1340 g/mol. | 207.6171 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_061_50 | Naproxen | C14H14O3 | C14H14O3 | 230.263 | 297.517 | 0.9574 | Naproxen is a chemical compound with molecular formula C14H14O3 and molecular weight 230.2630 g/mol. | 518.5321 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_023_18 | Benzaldehyde | C7H6O | C7H6O | 106.124 | 285.896 | 1.0931 | Benzaldehyde is a chemical compound with molecular formula C7H6O and molecular weight 106.1240 g/mol. | 259.8397 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_013_43 | Propylene glycol | C3H8O2 | C3H8O2 | 76.095 | 265.278 | 0.9835 | Propylene glycol is a chemical compound with molecular formula C3H8O2 and molecular weight 76.0950 g/mol. | 187.6938 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_096_18 | Diphenyl ether | C12H10O | C12H10O | 170.211 | 293.121 | 1.0787 | Diphenyl ether is a chemical compound with molecular formula C12H10O and molecular weight 170.2110 g/mol. | 391.0379 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_011_02 | 1-Hexanol | C6H14O | C6H14O | 102.177 | 276.779 | 0.9666 | 1-Hexanol is a chemical compound with molecular formula C6H14O and molecular weight 102.1770 g/mol. | 232.2499 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_082_17 | Benzoquinone | C6H4O2 | C6H4O2 | 108.096 | 295.921 | 1.0646 | Benzoquinone is a chemical compound with molecular formula C6H4O2 and molecular weight 108.0960 g/mol. | 269.4662 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_007_34 | 1-Butanol | C4H10O | C4H10O | 74.123 | 299.459 | 1.0192 | 1-Butanol is a chemical compound with molecular formula C4H10O and molecular weight 74.1230 g/mol. | 187.3437 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_094_35 | Styrene | C8H8 | C8H8 | 104.152 | 268.253 | 1.005 | Styrene is a chemical compound with molecular formula C8H8 and molecular weight 104.1520 g/mol. | 233.0424 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_010_37 | 1-Pentanol | C5H12O | C5H12O | 88.15 | 309.983 | 0.9782 | 1-Pentanol is a chemical compound with molecular formula C5H12O and molecular weight 88.1500 g/mol. | 217.5422 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_040_13 | Methylamine | CH5N | CH5N | 31.058 | 312.773 | 0.9872 | Methylamine is a chemical compound with molecular formula CH5N and molecular weight 31.0580 g/mol. | 112.1115 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_008_44 | 2-Butanol | C4H10O | C4H10O | 74.123 | 295.827 | 1.0173 | 2-Butanol is a chemical compound with molecular formula C4H10O and molecular weight 74.1230 g/mol. | 187.3706 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_097_43 | Anisole | C7H8O | C7H8O | 108.14 | 299.161 | 1.0478 | Anisole is a chemical compound with molecular formula C7H8O and molecular weight 108.1400 g/mol. | 269.2732 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_098_17 | Nitrobenzene | C6H5NO2 | C6H5NO2 | 123.111 | 272.4 | 1.0489 | Nitrobenzene is a chemical compound with molecular formula C6H5NO2 and molecular weight 123.1110 g/mol. | 311.4324 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_036_06 | Gallic acid | C7H6O5 | C7H6O5 | 170.12 | 272.347 | 0.9923 | Gallic acid is a chemical compound with molecular formula C7H6O5 and molecular weight 170.1200 g/mol. | 414.4854 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_051_16 | Cytosine | C4H5N3O | C4H5N3O | 111.104 | 307.978 | 1.0653 | Cytosine is a chemical compound with molecular formula C4H5N3O and molecular weight 111.1040 g/mol. | 305.3291 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_072_36 | Deoxyribose | C5H10O4 | C5H10O4 | 134.131 | 308.441 | 1.056 | Deoxyribose is a chemical compound with molecular formula C5H10O4 and molecular weight 134.1310 g/mol. | 342.734 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_087_16 | Anthracene | C14H10 | C14H10 | 178.234 | 302.085 | 1.0436 | Anthracene is a chemical compound with molecular formula C14H10 and molecular weight 178.2340 g/mol. | 395.6696 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_100_17 | Bromobenzene | C6H5Br | C6H5Br | 157.01 | 282.163 | 1.0796 | Bromobenzene is a chemical compound with molecular formula C6H5Br and molecular weight 157.0100 g/mol. | 370.3263 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_042_50 | Aniline | C6H7N | C6H7N | 93.129 | 310.885 | 1.0591 | Aniline is a chemical compound with molecular formula C6H7N and molecular weight 93.1290 g/mol. | 231.8342 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_072_50 | Deoxyribose | C5H10O4 | C5H10O4 | 134.131 | 305.646 | 1.0066 | Deoxyribose is a chemical compound with molecular formula C5H10O4 and molecular weight 134.1310 g/mol. | 341.64 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_083_22 | Hydroquinone | C6H6O2 | C6H6O2 | 110.112 | 280.78 | 0.9688 | Hydroquinone is a chemical compound with molecular formula C6H6O2 and molecular weight 110.1120 g/mol. | 260.384 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_001_30 | Water | H2O | H2O | 18.015 | 288.202 | 0.9728 | Water is a chemical compound with molecular formula H2O and molecular weight 18.0150 g/mol. | 73.8818 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_002_16 | Hydrogen peroxide | H2O2 | H2O2 | 34.014 | 306.878 | 0.9795 | Hydrogen peroxide is a chemical compound with molecular formula H2O2 and molecular weight 34.0140 g/mol. | 120.2961 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_017_39 | Acetone | C3H6O | C3H6O | 58.08 | 294.157 | 1.0459 | Acetone is a chemical compound with molecular formula C3H6O and molecular weight 58.0800 g/mol. | 156.2633 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_079_07 | Palmitic acid | C16H32O2 | C16H32O2 | 256.43 | 286.474 | 1.09 | Palmitic acid is a chemical compound with molecular formula C16H32O2 and molecular weight 256.4300 g/mol. | 560.5577 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_076_24 | Lactose | C12H22O11 | C12H22O11 | 342.297 | 304.132 | 1.0333 | Lactose is a chemical compound with molecular formula C12H22O11 and molecular weight 342.2970 g/mol. | 837.056 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_093_36 | Ethylbenzene | C8H10 | C8H10 | 106.168 | 277.727 | 1.0051 | Ethylbenzene is a chemical compound with molecular formula C8H10 and molecular weight 106.1680 g/mol. | 245.6414 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_064_12 | Cocaine | C17H21NO4 | C17H21NO4 | 303.358 | 296.901 | 0.971 | Cocaine is a chemical compound with molecular formula C17H21NO4 and molecular weight 303.3580 g/mol. | 686.636 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_054_10 | Guanine | C5H5N5O | C5H5N5O | 151.129 | 286.039 | 1.0897 | Guanine is a chemical compound with molecular formula C5H5N5O and molecular weight 151.1290 g/mol. | 413.5563 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_093_16 | Ethylbenzene | C8H10 | C8H10 | 106.168 | 274.513 | 1.0084 | Ethylbenzene is a chemical compound with molecular formula C8H10 and molecular weight 106.1680 g/mol. | 242.0389 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_093_29 | Ethylbenzene | C8H10 | C8H10 | 106.168 | 276.892 | 1.0182 | Ethylbenzene is a chemical compound with molecular formula C8H10 and molecular weight 106.1680 g/mol. | 238.1585 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_050_02 | Adenine | C5H5N5 | C5H5N5 | 135.13 | 267.908 | 1.0392 | Adenine is a chemical compound with molecular formula C5H5N5 and molecular weight 135.1300 g/mol. | 361.5998 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_057_47 | Acetanilide | C8H9NO | C8H9NO | 135.166 | 295.291 | 0.9605 | Acetanilide is a chemical compound with molecular formula C8H9NO and molecular weight 135.1660 g/mol. | 323.4387 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_023_45 | Benzaldehyde | C7H6O | C7H6O | 106.124 | 302.742 | 1.0177 | Benzaldehyde is a chemical compound with molecular formula C7H6O and molecular weight 106.1240 g/mol. | 261.2462 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_062_29 | Warfarin | C19H16O4 | C19H16O4 | 308.333 | 274.491 | 1.034 | Warfarin is a chemical compound with molecular formula C19H16O4 and molecular weight 308.3330 g/mol. | 673.8534 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_023_04 | Benzaldehyde | C7H6O | C7H6O | 106.124 | 289.383 | 1.0825 | Benzaldehyde is a chemical compound with molecular formula C7H6O and molecular weight 106.1240 g/mol. | 255.8364 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_004_19 | Ethanol | C2H6O | C2H6O | 46.069 | 305.25 | 0.9583 | Ethanol is a chemical compound with molecular formula C2H6O and molecular weight 46.0690 g/mol. | 133.6627 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_034_21 | Citric acid | C6H8O7 | C6H8O7 | 192.123 | 284.234 | 1.0338 | Citric acid is a chemical compound with molecular formula C6H8O7 and molecular weight 192.1230 g/mol. | 489.0476 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_052_21 | Uracil | C4H4N2O2 | C4H4N2O2 | 112.088 | 273.174 | 1.081 | Uracil is a chemical compound with molecular formula C4H4N2O2 and molecular weight 112.0880 g/mol. | 292.6148 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_048_28 | Pyrimidine | C4H4N2 | C4H4N2 | 80.09 | 296.092 | 1.029 | Pyrimidine is a chemical compound with molecular formula C4H4N2 and molecular weight 80.0900 g/mol. | 216.7524 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_088_46 | Phenanthrene | C14H10 | C14H10 | 178.234 | 311.51 | 1.0352 | Phenanthrene is a chemical compound with molecular formula C14H10 and molecular weight 178.2340 g/mol. | 396.2171 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_086_08 | Naphthalene | C10H8 | C10H8 | 128.174 | 308.226 | 0.9677 | Naphthalene is a chemical compound with molecular formula C10H8 and molecular weight 128.1740 g/mol. | 295.4645 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_078_13 | Stearic acid | C18H36O2 | C18H36O2 | 284.484 | 281.368 | 1.0106 | Stearic acid is a chemical compound with molecular formula C18H36O2 and molecular weight 284.4840 g/mol. | 609.396 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_001_24 | Water | H2O | H2O | 18.015 | 283.576 | 1.078 | Water is a chemical compound with molecular formula H2O and molecular weight 18.0150 g/mol. | 68.8391 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_053_34 | Thymine | C5H6N2O2 | C5H6N2O2 | 126.115 | 303.857 | 1.0265 | Thymine is a chemical compound with molecular formula C5H6N2O2 and molecular weight 126.1150 g/mol. | 330.5609 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_067_41 | Nicotine | C10H14N2 | C10H14N2 | 162.236 | 306.181 | 1.0039 | Nicotine is a chemical compound with molecular formula C10H14N2 and molecular weight 162.2360 g/mol. | 377.3389 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_045_16 | Pyrrole | C4H5N | C4H5N | 67.091 | 290.983 | 0.9851 | Pyrrole is a chemical compound with molecular formula C4H5N and molecular weight 67.0910 g/mol. | 189.696 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_074_33 | Cellobiose | C12H22O11 | C12H22O11 | 342.297 | 287.102 | 0.9756 | Cellobiose is a chemical compound with molecular formula C12H22O11 and molecular weight 342.2970 g/mol. | 833.7047 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_095_25 | Phenylacetylene | C8H6 | C8H6 | 102.136 | 290.993 | 0.965 | Phenylacetylene is a chemical compound with molecular formula C8H6 and molecular weight 102.1360 g/mol. | 235.952 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_039_08 | Ammonia | H3N | H3N | 17.031 | 283.815 | 1.0038 | Ammonia is a chemical compound with molecular formula H3N and molecular weight 17.0310 g/mol. | 68.2299 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_002_35 | Hydrogen peroxide | H2O2 | H2O2 | 34.014 | 303.978 | 0.9658 | Hydrogen peroxide is a chemical compound with molecular formula H2O2 and molecular weight 34.0140 g/mol. | 118.5208 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_005_28 | 1-Propanol | C3H8O | C3H8O | 60.096 | 277.377 | 1.0845 | 1-Propanol is a chemical compound with molecular formula C3H8O and molecular weight 60.0960 g/mol. | 148.8493 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_006_47 | 2-Propanol | C3H8O | C3H8O | 60.096 | 273.254 | 0.9779 | 2-Propanol is a chemical compound with molecular formula C3H8O and molecular weight 60.0960 g/mol. | 150.1197 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_021_02 | Acetaldehyde | C2H4O | C2H4O | 44.053 | 278.858 | 0.9712 | Acetaldehyde is a chemical compound with molecular formula C2H4O and molecular weight 44.0530 g/mol. | 121.2312 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_043_39 | Pyridine | C5H5N | C5H5N | 79.102 | 305.916 | 0.9874 | Pyridine is a chemical compound with molecular formula C5H5N and molecular weight 79.1020 g/mol. | 210.3843 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_015_12 | Diethylene glycol | C4H10O3 | C4H10O3 | 106.121 | 312.863 | 1.0655 | Diethylene glycol is a chemical compound with molecular formula C4H10O3 and molecular weight 106.1210 g/mol. | 275.4073 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_057_02 | Acetanilide | C8H9NO | C8H9NO | 135.166 | 274.737 | 1.069 | Acetanilide is a chemical compound with molecular formula C8H9NO and molecular weight 135.1660 g/mol. | 317.0932 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_051_28 | Cytosine | C4H5N3O | C4H5N3O | 111.104 | 275.844 | 0.9596 | Cytosine is a chemical compound with molecular formula C4H5N3O and molecular weight 111.1040 g/mol. | 296.784 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_076_03 | Lactose | C12H22O11 | C12H22O11 | 342.297 | 311.498 | 0.958 | Lactose is a chemical compound with molecular formula C12H22O11 and molecular weight 342.2970 g/mol. | 837.239 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_067_22 | Nicotine | C10H14N2 | C10H14N2 | 162.236 | 264.314 | 1.0535 | Nicotine is a chemical compound with molecular formula C10H14N2 and molecular weight 162.2360 g/mol. | 366.9941 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_064_32 | Cocaine | C17H21NO4 | C17H21NO4 | 303.358 | 299.775 | 1.0925 | Cocaine is a chemical compound with molecular formula C17H21NO4 and molecular weight 303.3580 g/mol. | 685.6516 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_084_34 | Catechol | C6H6O2 | C6H6O2 | 110.112 | 279.388 | 0.9788 | Catechol is a chemical compound with molecular formula C6H6O2 and molecular weight 110.1120 g/mol. | 261.4643 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_033_16 | Lactic acid | C3H6O3 | C3H6O3 | 90.078 | 305.423 | 0.9664 | Lactic acid is a chemical compound with molecular formula C3H6O3 and molecular weight 90.0780 g/mol. | 248.3011 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_061_25 | Naproxen | C14H14O3 | C14H14O3 | 230.263 | 285.726 | 1.0052 | Naproxen is a chemical compound with molecular formula C14H14O3 and molecular weight 230.2630 g/mol. | 516.3795 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_029_14 | Malonic acid | C3H4O4 | C3H4O4 | 104.061 | 306.274 | 0.9817 | Malonic acid is a chemical compound with molecular formula C3H4O4 and molecular weight 104.0610 g/mol. | 284.4611 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_016_14 | Triethylene glycol | C6H14O4 | C6H14O4 | 150.174 | 287.452 | 1.0154 | Triethylene glycol is a chemical compound with molecular formula C6H14O4 and molecular weight 150.1740 g/mol. | 366.5096 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_014_06 | Glycerol | C3H8O3 | C3H8O3 | 92.094 | 299.857 | 0.9823 | Glycerol is a chemical compound with molecular formula C3H8O3 and molecular weight 92.0940 g/mol. | 250.8764 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_096_48 | Diphenyl ether | C12H10O | C12H10O | 170.211 | 296.722 | 1.0659 | Diphenyl ether is a chemical compound with molecular formula C12H10O and molecular weight 170.2110 g/mol. | 389.1421 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_077_50 | Cholesterol | C27H46O | C27H46O | 386.664 | 299.543 | 0.9615 | Cholesterol is a chemical compound with molecular formula C27H46O and molecular weight 386.6640 g/mol. | 805.8051 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_084_04 | Catechol | C6H6O2 | C6H6O2 | 110.112 | 278.247 | 1.0409 | Catechol is a chemical compound with molecular formula C6H6O2 and molecular weight 110.1120 g/mol. | 262.4822 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_010_19 | 1-Pentanol | C5H12O | C5H12O | 88.15 | 290.434 | 1.0315 | 1-Pentanol is a chemical compound with molecular formula C5H12O and molecular weight 88.1500 g/mol. | 213.865 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_004_08 | Ethanol | C2H6O | C2H6O | 46.069 | 294.881 | 1.0118 | Ethanol is a chemical compound with molecular formula C2H6O and molecular weight 46.0690 g/mol. | 128.9332 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | test |
REALMOL_026_46 | Butyric acid | C4H8O2 | C4H8O2 | 88.106 | 289.085 | 1.0317 | Butyric acid is a chemical compound with molecular formula C4H8O2 and molecular weight 88.1060 g/mol. | 224.1466 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_010_48 | 1-Pentanol | C5H12O | C5H12O | 88.15 | 284.404 | 1.0718 | 1-Pentanol is a chemical compound with molecular formula C5H12O and molecular weight 88.1500 g/mol. | 211.3287 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | validation |
REALMOL_095_41 | Phenylacetylene | C8H6 | C8H6 | 102.136 | 266.351 | 0.9685 | Phenylacetylene is a chemical compound with molecular formula C8H6 and molecular weight 102.1360 g/mol. | 229.0315 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_059_41 | Aspirin | C9H8O4 | C9H8O4 | 180.159 | 269.138 | 0.9858 | Aspirin is a chemical compound with molecular formula C9H8O4 and molecular weight 180.1590 g/mol. | 418.9427 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_070_07 | Sucrose | C12H22O11 | C12H22O11 | 342.297 | 282.953 | 1.0439 | Sucrose is a chemical compound with molecular formula C12H22O11 and molecular weight 342.2970 g/mol. | 824.1108 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_008_24 | 2-Butanol | C4H10O | C4H10O | 74.123 | 295.784 | 1.0988 | 2-Butanol is a chemical compound with molecular formula C4H10O and molecular weight 74.1230 g/mol. | 190.5524 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
REALMOL_002_30 | Hydrogen peroxide | H2O2 | H2O2 | 34.014 | 302.991 | 0.9849 | Hydrogen peroxide is a chemical compound with molecular formula H2O2 and molecular weight 34.0140 g/mol. | 120.7929 | degC | synthetic_regression_benchmark | real named compound; molecular formula curated from standard chemical references | train |
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