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1 Name MolecularFormula MolecularWeight ExactMass HeavyAtoms Rings AromaticRings MolecularVolume RotatableBonds HydrogenBondDonors HydrogenBondAcceptors SLogP SMR TPSA Fsp3Carbons Sp3Carbons MolecularComplexity
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2 Naloxone C19H21NO4 327.37 327.1471 24 5 1 297.52 2 2 5 2.73 89.79 72.07 0.53 10 59
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3 Deprodone propionate C24H32O5 400.51 400.2250 29 4 0 405.07 4 1 5 4.12 108.82 80.67 0.71 17 43
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4 Idarubicin C26H27NO9 497.49 497.1686 36 5 1 452.01 3 5 10 2.85 129.27 178.68 0.42 11 59
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5 Cefaloridine C19H17N3O4S2 415.49 415.0660 28 4 2 347.44 6 1 7 1.18 106.05 93.42 0.26 5 63
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6 Atovaquone C22H19ClO3 366.84 366.1023 26 4 2 335.74 2 1 3 5.51 100.91 54.37 0.27 6 40
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7 Cinanserin C20H24N2OS 340.48 340.1609 24 2 2 336.22 8 1 3 4.95 105.42 32.34 0.25 5 55
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8 Cepharanthine C37H38N2O6 606.71 606.2730 45 9 4 545.44 2 0 8 7.44 171.68 70.14 0.35 13 61
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9 Rescimetol C33H38N2O8 590.66 590.2628 43 6 2 549.42 9 2 10 5.52 162.12 115.79 0.45 15 68
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10 Scopolamine C17H21NO4 303.35 303.1471 22 4 1 277.92 5 1 5 2.63 82.43 62.30 0.59 10 61
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11 Ampicillin C16H19N3O4S 349.40 349.1096 24 3 1 308.21 4 3 7 1.46 91.08 112.73 0.44 7 59
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12 Adenosine triphosphate C10H16N5O13P3 507.18 506.9957 31 3 2 340.88 8 7 18 0.20 96.95 281.20 0.50 5 76
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13 Levopropoxyphene C22H29NO2 339.47 339.2198 25 2 2 352.74 9 0 3 4.56 102.86 29.54 0.41 9 49
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14 Droloxifene C26H29NO2 387.51 387.2198 29 3 3 390.76 8 1 3 6.27 122.23 32.70 0.23 6 50
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15 Estradiol enanthate C25H36O3 384.55 384.2664 28 4 1 396.53 7 1 3 6.42 111.87 46.53 0.72 18 43
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16 Gemifloxacin C18H20FN5O4 389.38 389.1499 28 4 2 326.47 5 2 9 2.72 101.97 123.04 0.44 8 88
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17 Pravastatin C23H36O7 424.53 424.2461 30 2 0 432.71 11 4 7 3.59 113.49 124.29 0.74 17 44
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18 Neomycin C12H26N4O6 322.36 322.1852 22 2 0 288.18 3 8 10 -1.97 80.77 205.53 1.00 12 46
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19 Betamethasone acetate C24H31FO6 434.50 434.2105 31 4 0 419.93 4 2 6 3.61 111.52 100.90 0.71 17 51
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20 Dutasteride C27H30F6N2O2 528.53 528.2211 37 5 1 463.12 4 2 4 6.86 124.53 58.20 0.63 17 59
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21 Nabilone C24H36O3 372.54 372.2664 27 3 1 391.59 6 1 3 6.55 110.20 48.60 0.71 17 47
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22 Rosuvastatin C22H28FN3O6S 481.54 481.1683 33 2 2 431.84 9 3 9 4.06 123.75 140.92 0.41 9 84
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23 Natamycin C33H47NO13 665.73 665.3047 47 4 0 636.81 3 7 14 3.84 171.82 237.20 0.64 21 56
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24 Testosterone ketolaurate C31H48O4 484.71 484.3553 35 4 0 520.02 12 0 4 7.82 139.34 60.44 0.84 26 39
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25 Epristeride C25H37NO3 399.57 399.2773 29 4 0 418.43 3 2 4 5.39 114.70 66.40 0.76 19 50
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26 Tretoquinol C19H23NO5 345.39 345.1576 25 3 2 317.49 5 3 6 2.84 94.51 80.18 0.37 7 57
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27 Sucralose C12H19Cl3O8 397.63 396.0146 23 2 0 307.39 5 5 8 1.78 85.62 132.98 1.00 12 37
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28 Flupenthixol C23H25F3N2OS 434.52 434.1640 30 4 2 384.25 6 1 3 6.60 117.10 26.71 0.39 9 56
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29 Methacycline C22H22N2O8 442.42 442.1376 32 4 1 397.38 2 6 10 0.42 111.93 181.62 0.32 7 59
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30 Alpha-tocopherol acetate C31H52O3 472.74 472.3916 34 2 1 525.05 14 0 3 9.35 144.55 37.60 0.77 24 43
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31 Levoxadrol C22H27NO2 337.46 337.2042 25 4 2 330.66 3 1 3 5.37 101.37 34.63 0.45 10 57
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32 Marimastat C15H29N3O5 331.41 331.2107 23 0 0 337.09 8 5 8 0.54 85.22 127.76 0.80 12 51
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33 Zopiclone C17H17ClN6O3 388.81 388.1051 27 4 2 317.88 4 0 9 2.71 98.34 91.76 0.35 6 76
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34 Eszopiclone C17H17ClN6O3 388.81 388.1051 27 4 2 317.88 4 0 9 2.71 98.34 91.76 0.35 6 76
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35 Ofloxacin C18H20FN3O4 361.37 361.1438 26 4 1 318.01 2 1 7 3.04 96.56 75.39 0.44 8 70
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36 Levofloxacin C18H20FN3O4 361.37 361.1438 26 4 2 307.11 2 1 7 3.87 97.60 77.08 0.44 8 71
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37 Fialuridine C9H10FIN2O5 372.09 371.9618 18 2 1 218.02 2 3 7 1.52 68.11 106.62 0.56 5 65
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38 Fluazacort C25H30FNO6 459.51 459.2057 33 5 0 433.23 4 1 7 4.09 118.63 104.33 0.68 17 66
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39 Formoterol C19H24N2O4 344.40 344.1736 25 2 2 329.42 8 4 6 2.79 97.92 90.82 0.32 6 53
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40 Betaxolol C18H29NO3 307.43 307.2147 22 2 1 313.79 11 2 4 4.11 91.31 50.72 0.67 12 56
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41 Idoxifene C28H30INO 523.45 523.1372 31 4 3 429.49 8 0 2 8.27 141.38 12.47 0.29 8 56
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42 Flucloxacillin C19H17ClFN3O5S 453.87 453.0561 30 4 2 361.64 4 2 8 3.83 108.67 112.74 0.37 7 79
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43 Clomocycline C23H25ClN2O9 508.91 508.1249 35 4 1 441.32 3 7 11 0.44 122.18 187.86 0.43 10 72
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44 Loprazolam C23H21ClN6O3 464.90 464.1364 33 5 2 401.40 3 0 9 4.36 129.58 94.65 0.26 6 80
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45 Etiproston C24H32O7 432.51 432.2148 31 3 1 421.47 11 3 7 4.64 117.57 109.59 0.54 13 44
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46 Streptomycin C21H39N7O12 581.57 581.2657 40 3 0 509.34 11 14 19 -3.16 139.57 335.57 0.86 18 62
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47 Arformoterol C19H24N2O4 344.40 344.1736 25 2 2 329.42 8 4 6 2.79 97.92 90.82 0.32 6 53
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48 Methylprednisolone succinate C26H34O8 474.54 474.2254 34 4 0 463.40 7 3 8 3.08 121.85 138.20 0.69 18 47
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49 Methylprednisolone suleptanate C33H49NO10S 651.81 651.3077 45 4 0 631.59 14 3 11 5.72 167.62 175.58 0.76 25 78
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50 Sultamicillin C25H30N4O9S2 594.66 594.1454 40 5 1 507.37 9 2 13 2.50 144.11 182.48 0.56 14 76
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51 Levonorgestrel C21H28O2 312.45 312.2089 23 4 0 329.44 1 1 2 4.17 91.00 37.30 0.76 16 42
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52 Norgestrel C21H28O2 312.45 312.2089 23 4 0 329.44 1 1 2 4.17 91.00 37.30 0.76 16 42
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53 Leucovorin C20H23N7O7 473.44 473.1659 34 3 2 407.81 9 7 14 1.15 122.83 219.84 0.30 6 74
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54 Leucovorin C20H23N7O7 473.44 473.1659 34 3 2 407.81 9 7 14 1.15 122.83 219.84 0.30 6 74
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55 Olvanil C26H43NO3 417.62 417.3243 30 1 1 459.27 18 2 4 7.05 125.96 58.56 0.65 17 56
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56 Etoposide phosphate C29H33O16P 668.54 668.1506 46 7 2 543.93 7 4 16 3.73 153.13 219.78 0.55 16 62
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57 Ursodiol C24H40O4 392.57 392.2927 28 4 0 406.84 4 3 4 5.05 109.67 77.76 0.96 23 38
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58 Chenodiol C24H40O4 392.57 392.2927 28 4 0 406.84 4 3 4 5.05 109.67 77.76 0.96 23 38
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59 Quinine C20H24N2O2 324.42 324.1838 24 5 2 303.26 4 1 4 4.03 96.52 45.59 0.45 9 60
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60 Quinidine C20H24N2O2 324.42 324.1838 24 5 2 303.26 4 1 4 4.03 96.52 45.59 0.45 9 60
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61 Rutin C27H30O16 610.52 610.1534 43 5 3 500.68 6 10 16 2.36 145.91 273.57 0.44 12 47
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62 Temocapril C23H28N2O5S2 476.61 476.1440 32 3 2 429.43 11 2 7 4.68 128.83 95.94 0.43 10 68
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63 Sulpiride C15H23N3O4S 341.43 341.1409 23 2 1 308.55 6 2 7 2.78 89.00 101.73 0.53 8 82
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64 Desoximetasone C22H29FO4 376.46 376.2050 27 4 0 370.39 2 2 4 3.64 100.00 74.60 0.73 16 49
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65 Omeprazole C17H19N3O3S 345.42 345.1147 24 3 3 292.28 5 1 6 3.61 93.09 77.10 0.29 5 75
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66 Flumetasone C22H28F2O5 410.45 410.1905 29 4 0 385.25 2 3 5 3.27 102.76 94.83 0.73 16 50
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67 Framycetin C23H46N6O13 614.64 614.3123 42 4 0 537.29 9 13 19 -2.60 149.55 359.32 1.00 23 51
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68 Diflorasone C22H28F2O5 410.45 410.1905 29 4 0 385.25 2 3 5 3.27 102.76 94.83 0.73 16 50
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69 Glybuthiazol C12H16N4O2S2 312.41 312.0715 20 2 2 255.04 3 2 6 3.30 80.32 97.97 0.33 4 67
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70 Tipranavir C31H33F3N2O5S 602.66 602.2062 42 4 3 536.35 11 2 7 8.69 152.84 107.66 0.35 11 85
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71 Ertapenem C22H25N3O7S 475.51 475.1413 33 4 1 420.74 7 5 10 2.37 121.99 156.27 0.45 10 70
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72 Clinolamide C24H43NO 361.60 361.3345 26 1 0 423.27 15 1 2 7.54 114.89 29.10 0.79 19 42
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73 Mazaticol C21H27NO3S2 405.57 405.1432 27 4 2 361.81 5 1 4 5.10 110.64 49.77 0.57 12 62
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74 Loperamide C29H33ClN2O3 493.04 492.2180 35 4 3 465.30 7 1 5 5.95 141.26 63.60 0.34 10 74
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75 Cefazolin C14H14N8O4S3 454.51 454.0300 29 4 2 337.09 7 2 12 0.51 104.88 156.09 0.43 6 77
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76 Norgestimate C23H31NO3 369.50 369.2304 27 4 0 381.19 3 1 4 5.17 104.63 58.89 0.74 17 56
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77 Dronabinol C21H30O2 314.46 314.2246 23 3 1 330.90 4 1 2 6.02 95.78 31.53 0.62 13 45
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78 Cephalothin C16H16N2O6S2 396.44 396.0450 26 3 1 330.66 7 2 8 1.73 96.34 113.01 0.38 6 64
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79 Dienogest C20H25NO2 311.42 311.1885 23 4 0 320.50 1 1 3 4.12 87.83 61.09 0.70 14 46
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80 Icometasone enbutate C28H37ClO7 521.04 520.2228 36 4 0 504.42 8 1 7 5.23 135.04 106.97 0.71 20 51
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81 Nafcillin C21H22N2O5S 414.47 414.1249 29 4 2 363.96 5 2 7 3.91 112.64 95.94 0.38 8 70
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82 Ertiprotafib C31H27BrO3S 559.51 558.0864 36 5 5 458.40 6 1 3 9.08 154.12 46.53 0.19 6 51
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83 Pifarnine C27H40N2O2 424.62 424.3090 31 3 1 451.42 10 0 4 7.38 132.15 29.08 0.56 15 56
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84 Amrubicin C25H25NO9 483.47 483.1529 35 5 2 423.81 3 5 10 2.06 121.73 178.68 0.40 10 63
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85 Aceneuramic C11H19NO9 309.27 309.1060 21 1 0 271.33 5 7 10 -1.87 68.35 178.85 0.82 9 53
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86 Mibolerone C20H30O2 302.45 302.2246 22 4 0 317.42 0 1 2 4.41 87.78 37.30 0.85 17 41
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87 Azlocillin C20H23N5O6S 461.49 461.1369 32 4 1 399.35 7 4 11 1.81 116.51 148.15 0.45 9 76
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88 Talampicillin C24H23N3O6S 481.52 481.1308 34 5 2 418.01 6 2 9 2.79 124.13 130.10 0.33 8 62
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89 Carfecillin C23H22N2O6S 454.50 454.1199 32 4 2 402.07 7 2 8 3.15 118.97 113.01 0.30 7 63
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90 Medrogestone C23H32O2 340.50 340.2402 25 4 0 364.04 1 0 2 5.28 100.02 34.14 0.74 17 34
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91 Megestrol C22H30O3 342.47 342.2195 25 4 0 355.53 1 1 3 4.29 97.38 54.37 0.73 16 42
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92 Hydrocortisone valerate C26H38O6 446.58 446.2668 32 4 0 451.10 7 2 6 4.38 120.05 100.90 0.81 21 48
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93 Promestriene C22H32O2 328.49 328.2402 24 4 1 338.48 4 0 2 5.92 98.64 18.46 0.73 16 41
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94 Trospectomycin C17H30N2O7 374.43 374.2053 26 3 0 346.47 5 5 9 0.82 94.82 135.72 0.94 16 58
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95 Daunorubicin C27H29NO10 527.52 527.1791 38 5 2 467.20 4 5 11 2.46 132.90 187.91 0.44 12 63
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96 Pantoprazole C16H15F2N3O4S 383.37 383.0751 26 3 3 295.91 7 1 7 3.59 90.25 86.33 0.25 4 76
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97 Anagestone C22H34O2 330.50 330.2559 24 4 0 352.02 1 1 2 5.19 97.01 37.30 0.86 19 42
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98 Desonide C24H32O6 416.51 416.2199 30 5 0 404.14 2 2 6 3.76 110.79 97.20 0.75 18 52
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99 Cicortonide C29H37ClFNO7 566.06 565.2243 39 5 0 526.43 7 1 8 6.57 141.96 119.22 0.76 22 59
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100 Loteprednol etabonate C24H31ClO7 466.95 466.1758 32 4 0 437.86 7 1 7 4.77 117.17 99.13 0.71 17 51
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101 Dexverapamil C27H38N2O4 454.60 454.2832 33 2 2 465.18 13 0 6 5.66 132.64 63.95 0.52 14 49
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