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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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-1:000000000000 0:4816e4a8ae95
1 Name MolecularFormula MolecularWeight ExactMass HeavyAtoms Rings AromaticRings MolecularVolume RotatableBonds HydrogenBondDonors HydrogenBondAcceptors SLogP SMR TPSA Fsp3Carbons Sp3Carbons MolecularComplexity
2 Elinogrel C20H15ClFN5O5S2 523.95 523.0187 34 4 4 389.73 6 4 10 5.81 128.53 142.16 0.05 1 86
3 Rolapitant C25H26F6N2O2 500.48 500.1898 35 4 2 427.34 7 2 4 6.59 117.77 50.36 0.48 12 67
4 Tozasertib C23H28N8OS 464.59 464.2107 33 5 3 403.50 7 3 9 4.49 132.16 102.07 0.39 9 79
5 Coleneuramide C39H68N2O8 692.97 692.4976 49 5 0 708.50 12 6 10 6.59 191.02 159.65 0.95 37 66
6 Esomeprazole C17H19N3O3S 345.42 345.1147 24 3 3 292.28 5 1 6 3.61 93.09 77.10 0.29 5 74
7 Ertapenem C22H25N3O7S 475.51 475.1413 33 4 1 420.74 7 5 10 2.37 121.99 156.27 0.45 10 70
8 Reboxetine C19H23NO3 313.39 313.1678 23 3 2 299.91 6 1 4 4.62 92.50 41.79 0.37 7 57
9 Vernakalant C20H31NO4 349.46 349.2253 25 3 1 344.82 7 1 5 4.35 100.45 51.16 0.70 14 58
10 Solabegron C23H23ClN2O3 410.89 410.1397 29 3 3 373.86 9 4 5 5.29 118.08 81.59 0.17 4 54
11 Rotigaptide C28H39N7O9 617.65 617.2809 44 3 1 574.69 12 7 16 -0.81 157.61 240.57 0.54 15 61
12 Methynodiol diacetate C25H34O4 398.54 398.2457 29 4 0 413.58 4 0 4 5.24 111.54 52.60 0.76 19 38
13 Phytic acid C6H18O24P6 660.04 659.8614 36 1 0 429.94 12 12 24 0.63 102.93 400.56 1.00 6 28
14 Lubiprostone C20H32F2O5 390.46 390.2218 27 2 0 380.65 11 2 5 5.17 97.01 85.90 0.90 18 45
15 Fluperolone acetate C24H31FO6 434.50 434.2105 31 4 0 419.93 4 2 6 3.75 111.59 100.90 0.71 17 48
16 Oxytetracycline C22H24N2O9 460.43 460.1482 33 4 1 408.81 2 7 11 -0.38 112.47 201.85 0.41 9 60
17 Suloctidil C20H35NOS 337.56 337.2439 23 1 1 361.68 12 2 2 6.42 104.75 32.26 0.70 14 50
18 Hetacillin C19H23N3O4S 389.47 389.1409 27 4 1 347.75 3 2 7 2.84 103.32 89.95 0.53 10 64
19 Levopropoxyphene C22H29NO2 339.47 339.2198 25 2 2 352.74 9 0 3 4.56 102.86 29.54 0.41 9 49
20 Quinidine C20H24N2O2 324.42 324.1838 24 5 2 303.26 4 1 4 4.03 96.52 45.59 0.45 9 59
21 Levomethadyl acetate C23H31NO2 353.50 353.2355 26 2 2 370.04 9 0 3 5.23 108.30 29.54 0.43 10 48
22 Talampicillin C24H23N3O6S 481.52 481.1308 34 5 2 418.01 6 2 9 2.79 124.13 130.10 0.33 8 62
23 Fusidic acid C31H48O6 516.71 516.3451 37 4 0 537.60 6 3 6 6.53 144.09 104.06 0.81 25 42
24 Metoserpate C24H32N2O5 428.52 428.2311 31 5 1 403.81 5 1 7 4.19 119.34 69.26 0.62 15 67
25 Epitetracycline C22H24N2O8 444.43 444.1533 32 4 1 400.02 2 6 10 0.36 110.56 181.62 0.41 9 64
26 Quinidine C20H24N2O2 324.42 324.1838 24 5 2 303.26 4 1 4 4.03 96.52 45.59 0.45 9 59
27 Boceprevir C27H45N5O5 519.68 519.3421 37 3 0 524.33 12 4 10 3.14 141.55 150.70 0.81 22 62
28 Amrubicin C25H25NO9 483.47 483.1529 35 5 2 423.81 3 5 10 2.06 121.73 178.68 0.40 10 62
29 Clentiazem C22H25ClN2O4S 448.96 448.1224 30 3 2 400.04 7 0 6 4.88 121.00 59.08 0.36 8 73
30 Quinidine C20H24N2O2 324.42 324.1838 24 5 2 303.26 4 1 4 4.03 96.52 45.59 0.45 9 60
31 Trandolapril C24H34N2O5 430.54 430.2468 31 3 1 425.89 10 2 7 4.20 118.95 95.94 0.62 15 60
32 Chlorhexidine C22H30Cl2N10 505.45 504.2032 34 2 2 456.66 17 10 10 4.74 142.78 167.58 0.27 6 46
33 Trestolone acetate C21H30O3 330.46 330.2195 24 4 0 340.87 2 0 3 4.59 92.71 43.37 0.81 17 37
34 Tixocortol pivalate C26H38O5S 462.64 462.2440 32 4 0 460.82 5 2 5 4.95 126.49 91.67 0.81 21 47
35 Vidarabine C10H14N5O7P 347.22 347.0631 23 3 2 248.48 4 5 12 -0.38 75.41 188.14 0.50 5 75
36 Testosterone C27H34O3 406.56 406.2508 30 5 1 413.49 4 0 3 5.96 117.25 43.37 0.63 17 38
37 Quingestanol acetate C27H36O3 408.57 408.2664 30 5 0 427.03 4 0 3 6.52 118.25 35.53 0.74 20 38
38 Triamcinolone acetonide phosphate C24H32FO9P 514.48 514.1768 35 5 0 456.41 4 3 9 4.59 122.28 143.73 0.75 18 65
39 Stirofos C10H9Cl4O4P 365.96 363.8993 19 1 1 263.57 5 0 4 5.60 78.01 44.76 0.20 2 37
40 Benphothiamine C19H23N4O6PS 466.45 466.1076 31 2 2 402.06 10 3 10 3.26 116.68 155.94 0.26 5 73
41 Tamoxifen C26H29NO 371.51 371.2249 28 3 3 381.97 8 0 2 6.57 120.56 12.47 0.23 6 48
42 Fostriecin C19H27O9P 430.39 430.1393 29 1 0 408.00 11 5 9 2.83 107.71 155.82 0.42 8 52
43 Fluocortolone C22H29FO4 376.46 376.2050 27 4 0 370.39 2 2 4 3.49 99.93 74.60 0.73 16 47
44 Sulbactam pivoxil C14H21NO7S 347.38 347.1039 23 2 0 309.16 6 0 8 2.15 80.12 107.05 0.79 11 64
45 Alemcinal C38H67NO10 697.94 697.4765 49 4 0 710.14 8 2 11 8.92 192.05 133.66 0.92 35 64
46 Lobeline C22H27NO2 337.46 337.2042 25 3 2 340.38 6 1 3 4.81 101.62 40.54 0.41 9 52
47 Loracarbef C16H16ClN3O4 349.77 349.0829 24 3 1 302.27 4 3 7 1.28 86.71 112.73 0.31 5 57
48 Clobetasone C22H26ClFO4 408.89 408.1504 28 4 0 382.96 2 1 4 4.21 104.09 71.44 0.68 15 47
49 Estradiol cypionate C26H36O3 396.56 396.2664 29 5 1 401.47 5 1 3 6.42 114.31 46.53 0.73 19 42
50 Cilobamine C17H23Cl2NO 328.28 327.1157 21 4 1 293.17 3 2 2 4.94 88.89 32.26 0.65 11 53
51 Sitagliptin C16H15F6N5O 407.31 407.1181 28 3 2 310.85 5 1 6 2.59 84.06 77.04 0.44 7 67
52 Doxibetasol C22H29FO4 376.46 376.2050 27 4 0 370.39 1 2 4 3.78 100.07 74.60 0.73 16 46
53 Fazadinium C28H24N6+2 444.53 444.2062 34 6 4 404.24 4 0 6 6.77 138.25 42.34 0.07 2 49
54 Protokylol C18H21NO5 331.36 331.1420 24 3 2 300.19 6 4 6 2.65 89.47 95.32 0.33 6 56
55 Methylprednisolone aceponate C27H36O7 472.57 472.2461 34 4 0 471.91 7 1 7 4.19 124.82 106.97 0.70 19 47
56 Raclopride C15H20Cl2N2O3 347.24 346.0851 22 2 1 300.67 5 2 5 4.06 89.26 61.80 0.53 8 66
57 Clotixamide C24H28ClN3OS 442.02 441.1642 30 4 2 406.91 6 1 4 6.09 128.22 35.58 0.38 9 66
58 Rapacuronium C37H61N2O4+ 597.89 597.4631 43 6 0 625.06 9 0 6 9.48 174.63 55.84 0.89 33 58
59 Atropine n-oxide C17H23NO4 305.37 305.1627 22 3 1 290.28 5 1 5 3.09 83.77 69.59 0.59 10 67
60 Cefovecin C17H19N5O6S2 453.49 453.0777 30 4 1 368.60 6 3 11 1.42 111.25 158.51 0.47 8 83
61 Hetacillin C19H23N3O4S 389.47 389.1409 27 4 1 347.75 3 2 7 2.84 103.32 89.95 0.53 10 63
62 Reboxetine C19H23NO3 313.39 313.1678 23 3 2 299.91 6 1 4 4.62 92.50 41.79 0.37 7 57
63 Demeclocycline C21H21ClN2O8 464.85 464.0986 32 4 1 397.93 2 6 10 0.84 110.96 181.62 0.38 8 64
64 Oxysonium C18H27O3S+ 323.47 323.1681 22 2 1 319.98 7 1 3 3.45 92.93 46.53 0.61 11 48
65 Beclometasone C22H29ClO5 408.92 408.1704 28 4 0 388.32 2 3 5 3.31 106.72 94.83 0.73 16 52
66 Terconazole C26H31Cl2N5O3 532.46 531.1804 36 5 3 454.53 8 0 8 6.74 143.81 69.02 0.46 12 78
67 Enviomycin C25H43N13O10 685.69 685.3256 48 2 0 623.48 11 16 23 -5.59 169.42 390.36 0.60 15 68
68 Levotofisopam C22H26N2O4 382.45 382.1893 28 3 2 366.32 6 0 6 4.44 110.87 61.64 0.36 8 54
69 Hydrocortisone phosphate C21H31O8P 442.44 442.1757 30 4 0 404.65 4 4 8 3.10 107.29 141.36 0.81 17 55
70 Betamicin C19H38N4O10 482.53 482.2588 33 3 0 432.08 6 10 14 -1.42 119.42 252.53 1.00 19 56
71 Ecomustine C10H18ClN3O6 311.72 311.0884 20 1 0 264.87 8 3 9 1.40 72.44 122.76 0.90 9 75
72 Promegestone C22H30O2 326.47 326.2246 24 4 0 346.74 2 0 2 5.18 95.54 34.14 0.73 16 35
73 Eplerenone C24H30O6 414.49 414.2042 30 6 0 391.78 2 0 6 3.98 106.69 84.27 0.79 19 46
74 Atizoram C18H24N2O3 316.39 316.1787 23 4 1 297.43 4 2 5 3.51 88.49 59.59 0.61 11 62
75 Meropenem C17H25N3O5S 383.46 383.1515 26 3 0 350.48 5 3 8 1.12 98.65 110.18 0.71 12 68
76 Pipecuronium C35H62N4O4+2 602.89 602.4771 43 6 0 616.42 6 0 8 7.06 173.98 59.08 0.94 33 58
77 Acarbose C25H43NO18 645.60 645.2480 44 4 0 558.20 9 14 19 -2.27 148.93 327.38 0.92 23 51
78 Filipin C35H58O11 654.83 654.3979 46 1 0 682.55 5 9 11 4.75 180.39 210.44 0.69 24 44
79 Dihydrocodeine C18H23NO3 301.38 301.1678 22 5 1 276.71 1 1 4 2.87 84.58 44.00 0.67 12 62
80 Fubrogonium C14H23BrNO3+ 333.24 332.0861 19 1 1 277.55 8 0 4 4.60 80.02 39.44 0.64 9 57
81 Dimethisterone C23H32O2 340.50 340.2402 25 4 0 364.04 0 1 2 4.81 100.17 37.30 0.78 18 42
82 Gefarnate C27H44O2 400.64 400.3341 29 0 0 477.40 15 0 2 8.71 128.52 26.30 0.59 16 29
83 Bremazocine C20H29NO2 315.45 315.2198 23 4 1 314.88 3 2 3 4.36 93.73 43.70 0.70 14 60
84 Estrone sulfate C18H22O5S 350.43 350.1188 24 4 1 311.52 2 1 5 4.54 88.15 80.67 0.61 11 56
85 Ergocalciferol C28H44O 396.65 396.3392 29 3 0 454.11 5 1 1 7.93 126.15 20.23 0.71 20 39
86 Sitosterol alpha1 C30H50O 426.72 426.3862 31 4 0 481.63 5 1 1 8.48 133.25 20.23 0.87 26 40
87 Glucametacin C25H27ClN2O8 518.94 518.1456 36 3 3 452.41 10 5 10 2.03 133.75 158.32 0.32 8 73
88 Gadoteric acid C16H28N4O8 404.42 404.1907 28 1 0 376.76 8 4 12 0.96 102.18 162.16 0.75 12 41
89 Triclobisonium C36H74N2+2 534.99 534.5852 38 2 0 631.28 15 0 2 11.10 172.39 0.00 1.00 36 34
90 Ximelagatran C24H35N5O5 473.57 473.2638 34 3 1 456.25 11 4 10 2.70 128.27 146.35 0.58 14 71
91 Loranil C22H28N2O2S 384.53 384.1871 27 3 3 358.99 7 2 4 6.55 119.82 52.57 0.41 9 70
92 Ponfibrate C18H16Cl2O4 367.22 366.0426 24 3 2 308.18 3 0 4 5.38 93.10 48.90 0.28 5 45
93 Ingliforib C23H24ClN3O5 457.91 457.1404 32 4 3 392.72 6 5 8 2.65 122.27 125.89 0.30 7 65
94 Amprenavir C25H35N3O6S 505.63 505.2247 35 3 2 467.95 12 3 9 5.48 136.77 133.26 0.48 12 89
95 Taltirelin C17H23N7O5 405.41 405.1761 29 3 1 357.15 6 4 12 -1.16 99.82 170.59 0.53 9 67
96 Clidinium C22H26NO3+ 352.45 352.1913 26 5 2 334.33 5 1 4 3.85 101.25 46.53 0.41 9 61
97 Piroheptine C22H25N 303.44 303.1987 23 4 2 310.44 1 0 1 5.56 99.13 3.24 0.36 8 44
98 Carubicin C26H27NO10 513.49 513.1635 37 5 2 449.90 3 6 11 2.16 128.02 198.91 0.42 11 60
99 Norfloxacin C16H18FN3O3 319.33 319.1332 23 3 2 276.08 3 2 6 3.31 87.95 74.57 0.38 6 72
100 Tibolone C21H28O2 312.45 312.2089 23 4 0 329.44 0 1 2 4.17 91.00 37.30 0.76 16 42
101 Clometerone C22H31ClO2 362.93 362.2013 25 4 0 364.59 1 0 2 5.47 100.96 34.14 0.82 18 38