DrugCheckMasterpills

Drug Database

ID Name Formula HBD HBA Molecular Weight LogP TPSA Num of Rotatable Bonds SAS Passes Lipinski
1 Bivalirudin C98H138N24O33 28.0 29.0 2180.32 -8.12 901.57 66.0 4.0 False
2 Leuprolide C59H84N16O12 16.0 14.0 1209.42 -1.23 429.04 32.0 4.0 False
3 Goserelin C59H84N18O14 17.0 16.0 1269.43 -3.11 495.89 31.0 4.0 False
4 Gramicidin D C96H135N19O16 20.0 16.0 1811.25 4.87 519.89 51.0 4.0 False
5 Desmopressin C46H64N14O12S2 14.0 15.0 1069.24 -4.13 435.41 19.0 4.0 False
6 Cetrorelix C70H92ClN17O14 17.0 16.0 1431.06 -0.51 495.67 38.0 4.0 False
7 Vasopressin C92H130N28O24S4 27.0 32.0 2140.49 -9.73 889.48 38.0 4.0 False
8 Daptomycin C72H101N17O26 22.0 24.0 1620.69 -5.62 702.02 35.0 4.0 False
9 Cyclosporine C62H111N11O12 5.0 12.0 1202.63 3.27 278.8 15.0 4.0 False
10 Abarelix C72H95ClN14O14 13.0 16.0 1416.09 1.17 424.98 38.0 4.0 False
11 Pyridoxal phosphate C8H10NO6P 3.0 5.0 247.14 0.52 116.95 4.0 5.0 True
12 Cyanocobalamin C63H88CoN14O14P 9.0 21.0 1355.39 2.72 477.85 27.0 4.0 False
13 Tetrahydrofolic acid C19H23N7O6 8.0 9.0 445.44 -0.28 211.56 9.0 4.0 False
14 Histidine C6H9N3O2 3.0 3.0 155.16 -0.64 92.0 3.0 5.0 True
15 Ademetionine C15H22N6O5S 4.0 11.0 398.45 -3.26 185.46 7.0 5.0 False
16 Pyruvic acid C3H4O3 1.0 2.0 88.06 -0.34 54.37 1.0 4.0 True
17 Phenylalanine C9H11NO2 2.0 2.0 165.19 0.64 63.32 3.0 5.0 True
18 Biotin C10H16N2O3S 3.0 3.0 244.32 0.8 78.43 5.0 4.0 True
19 Choline C5H14NO 1.0 1.0 104.17 -0.32 20.23 2.0 5.0 True
20 Lysine C6H14N2O2 3.0 3.0 146.19 -0.47 89.34 5.0 5.0 True
21 Arginine C6H14N4O2 5.0 3.0 174.2 -1.34 125.22 5.0 5.0 True
22 Ascorbic acid C6H8O6 4.0 6.0 176.12 -1.41 107.22 2.0 4.0 True
23 Spermine C10H26N4 4.0 4.0 202.35 -0.36 76.1 11.0 5.0 False
24 Aspartic acid C4H7NO4 3.0 3.0 133.1 -1.13 100.62 3.0 5.0 True
25 Ornithine C5H12N2O2 3.0 3.0 132.16 -0.86 89.34 4.0 5.0 True
26 L-Glutamine C5H10N2O3 3.0 3.0 146.15 -1.34 106.41 4.0 5.0 True
27 Adenosine phosphate C10H14N5O7P 5.0 10.0 347.22 -1.86 186.07 4.0 5.0 False
28 alpha-Linolenic acid C18H30O2 1.0 1.0 278.44 5.66 37.3 13.0 5.0 False
29 Serine C3H7NO3 3.0 3.0 105.09 -1.61 83.55 2.0 5.0 True
30 Methionine C5H11NO2S 2.0 3.0 149.22 0.15 63.32 4.0 5.0 True
31 Tyrosine C9H11NO3 3.0 3.0 181.19 0.35 83.55 3.0 5.0 True
32 Calcitriol C27H44O3 3.0 3.0 416.65 5.7 60.69 6.0 5.0 False
33 Lutein C40H56O2 2.0 2.0 568.89 10.4 40.46 10.0 5.0 False
34 Cystine C6H12N2O4S2 4.0 6.0 240.31 -0.81 126.64 7.0 5.0 True
35 Succinic acid C4H6O4 2.0 2.0 118.09 -0.06 74.6 3.0 4.0 True
36 Riboflavin C17H20N4O6 5.0 9.0 376.37 -1.72 161.56 5.0 4.0 False
37 N-Acetylglucosamine C8H15NO6 5.0 6.0 221.21 -3.23 127.09 6.0 4.0 True
38 Glutamic acid C5H9NO4 3.0 3.0 147.13 -0.74 100.62 4.0 5.0 True
39 Glutathione C10H17N3O6S 6.0 6.0 307.33 -2.21 158.82 9.0 4.0 False
40 Phosphatidyl serine C42H82NO10P 3.0 9.0 792.09 11.51 171.68 42.0 4.0 False
41 Glycine C2H5NO2 2.0 2.0 75.07 -0.97 63.32 1.0 5.0 True
42 Calcifediol C27H44O2 2.0 2.0 400.65 6.73 40.46 6.0 5.0 False
43 Pyridoxal C8H9NO3 2.0 4.0 167.16 0.4 70.42 2.0 5.0 True
44 Creatine C4H9N3O2 3.0 2.0 131.13 -1.1 90.41 2.0 5.0 True
45 Leucine C6H13NO2 2.0 2.0 131.17 0.44 63.32 3.0 5.0 True
46 Tryptophan C11H12N2O2 3.0 2.0 204.23 1.12 79.11 3.0 5.0 True
47 Cysteine C3H7NO2S 3.0 3.0 121.16 -0.67 63.32 2.0 5.0 True
48 Thiamine C12H17N4OS 2.0 5.0 265.36 0.61 75.91 4.0 5.0 True
49 Ergocalciferol C28H44O 1.0 1.0 396.66 7.64 20.23 5.0 5.0 False
50 Dihomo-gamma-linolenic acid C20H34O2 1.0 1.0 306.49 6.44 37.3 15.0 5.0 False
51 Citrulline C6H13N3O3 4.0 3.0 175.19 -1.15 118.44 5.0 5.0 True
52 Threonine C4H9NO3 3.0 3.0 119.12 -1.22 83.55 2.0 5.0 True
53 NADH C21H29N7O14P2 8.0 18.0 665.45 -2.69 317.62 11.0 4.0 False
54 Folic acid C19H19N7O6 6.0 9.0 441.4 -0.04 213.28 9.0 4.0 False
55 Icosapent C20H30O2 1.0 1.0 302.46 5.99 37.3 13.0 5.0 False
56 Alanine C3H7NO2 2.0 2.0 89.09 -0.58 63.32 1.0 5.0 True
57 Valine C5H11NO2 2.0 2.0 117.15 0.05 63.32 2.0 5.0 True
58 Vitamin A C20H30O 1.0 1.0 286.46 5.51 20.23 5.0 5.0 False
59 Vitamin E C29H50O2 1.0 2.0 430.72 8.84 29.46 12.0 5.0 False
60 Pyridoxine C8H11NO3 3.0 4.0 169.18 0.08 73.58 2.0 5.0 True
61 Lipoic acid C8H14O2S2 1.0 3.0 206.33 2.79 37.3 5.0 4.0 True
62 Isoleucine C6H13NO2 2.0 2.0 131.17 0.44 63.32 3.0 5.0 True
63 Aspartame C14H18N2O5 3.0 5.0 294.31 -0.31 118.72 7.0 4.0 True
64 Cholecalciferol C27H44O 1.0 1.0 384.65 7.62 20.23 6.0 5.0 False
65 Menadione C11H8O2 0.0 2.0 172.18 2.01 34.14 0.0 4.0 True
66 ATP C10H16N5O13P3 7.0 14.0 507.18 -1.63 279.13 8.0 4.0 False
67 Proline C5H9NO2 2.0 2.0 115.13 -0.18 49.33 1.0 4.0 True
68 Adenine C5H5N5 2.0 4.0 135.13 -0.06 80.48 0.0 5.0 True
69 Asparagine C4H8N2O3 3.0 3.0 132.12 -1.73 106.41 3.0 5.0 True
70 Pravastatin C23H36O7 4.0 6.0 424.53 2.44 124.29 10.0 4.0 False
71 Fluvoxamine C15H21F3N2O2 1.0 4.0 318.34 3.2 56.84 9.0 5.0 True
72 Valsartan C24H29N5O3 2.0 5.0 435.53 4.16 112.07 10.0 4.0 False
73 Ramipril C23H32N2O5 2.0 5.0 416.52 2.38 95.94 9.0 4.0 True
74 Masoprocol C18H22O4 4.0 4.0 302.37 3.57 80.92 5.0 5.0 True
75 Flunisolide C24H31FO6 2.0 6.0 434.5 2.27 93.06 2.0 4.0 True
76 Baclofen C10H12ClNO2 2.0 2.0 213.66 1.86 63.32 4.0 5.0 True
77 Amphetamine C9H13N 1.0 1.0 135.21 1.58 26.02 2.0 5.0 True
78 Pentagastrin C37H49N7O9S 8.0 9.0 767.91 1.52 250.91 20.0 4.0 False
79 Nicotine C10H14N2 0.0 2.0 162.24 1.85 16.13 1.0 5.0 True
80 Cevimeline C10H17NOS 0.0 3.0 199.32 1.56 12.47 0.0 5.0 True
81 Lorazepam C15H10Cl2N2O2 2.0 3.0 321.16 3.1 61.69 1.0 5.0 True
82 Esmolol C16H25NO4 2.0 5.0 295.38 1.53 67.79 9.0 4.0 True
83 Bortezomib C19H25BN4O4 4.0 6.0 384.25 0.36 124.44 9.0 4.0 True
84 Ethchlorvynol C7H9ClO 1.0 1.0 144.6 1.51 20.23 2.0 4.0 True
85 Carbidopa C10H14N2O4 5.0 5.0 226.23 -0.05 115.81 4.0 5.0 True
86 Phentermine C10H15N 1.0 1.0 149.24 1.97 26.02 2.0 5.0 True
87 Indecainide C20H24N2O 2.0 2.0 308.43 3.22 55.12 6.0 5.0 True
88 Tramadol C16H25NO2 1.0 3.0 263.38 2.63 32.7 4.0 5.0 True
89 Vidarabine C10H13N5O4 4.0 9.0 267.25 -1.98 139.54 2.0 5.0 True
90 Betaxolol C18H29NO3 2.0 4.0 307.43 2.39 50.72 11.0 5.0 False
91 Fluconazole C13H12F2N6O 1.0 7.0 306.28 0.74 81.65 5.0 5.0 True
92 Troglitazone C24H27NO5S 2.0 6.0 441.55 4.37 84.86 5.0 4.0 True
93 Oseltamivir C16H28N2O4 2.0 5.0 312.41 1.29 90.65 7.0 4.0 True
94 Erythromycin C37H67NO13 5.0 14.0 733.94 1.79 193.91 7.0 4.0 False
95 Hydroxocobalamin C62H89CoN13O15P 10.0 17.0 1346.38 -0.22 437.23 16.0 4.0 False
96 Caffeine C8H10N4O2 0.0 6.0 194.19 -1.03 61.82 0.0 4.0 True
97 Succinylcholine C14H30N2O4 0.0 4.0 290.4 0.27 52.6 9.0 4.0 True
98 Sildenafil C22H30N6O4S 1.0 8.0 474.59 1.61 113.42 7.0 4.0 True
99 Dofetilide C19H27N3O5S2 2.0 6.0 441.58 1.98 104.81 11.0 4.0 False
100 Pyrimethamine C12H13ClN4 2.0 4.0 248.72 2.52 77.82 2.0 5.0 True
101 Reserpine C33H40N2O9 1.0 10.0 608.69 4.17 117.78 8.0 4.0 False
102 Azithromycin C38H72N2O12 5.0 14.0 749.0 1.9 180.08 7.0 4.0 False
103 Ticlopidine C14H14ClNS 0.0 2.0 263.79 3.96 3.24 2.0 5.0 True
104 Trospium C25H30NO3 1.0 3.0 392.52 3.77 46.53 4.0 4.0 True
105 Adapalene C28H28O3 1.0 2.0 412.53 6.68 46.53 4.0 5.0 False
106 Midodrine C12H18N2O4 3.0 5.0 254.29 -0.19 93.81 6.0 4.0 True
107 Remikiren C33H50N4O6S 5.0 7.0 630.85 3.1 161.48 15.0 4.0 False
108 Pantoprazole C16H15F2N3O4S 1.0 6.0 383.38 2.88 86.33 7.0 4.0 True
109 Torasemide C16H20N4O3S 3.0 5.0 348.43 2.53 100.19 5.0 4.0 True
110 Citalopram C20H21FN2O 0.0 3.0 324.4 3.81 36.26 5.0 5.0 True
111 Eletriptan C22H26N2O2S 1.0 3.0 382.53 3.82 53.17 6.0 4.0 True
112 Bethanidine C10H15N3 2.0 1.0 177.25 0.98 36.42 2.0 5.0 True
113 Moxifloxacin C21H24FN3O4 2.0 6.0 401.44 2.37 83.8 4.0 4.0 True
114 Oxyphenonium C21H34NO3 1.0 3.0 348.51 3.48 46.53 8.0 4.0 True
115 Nelfinavir C32H45N3O4S 4.0 6.0 567.8 4.75 101.9 9.0 4.0 False
116 Isoetharine C13H21NO3 4.0 4.0 239.31 1.91 72.72 5.0 5.0 True
117 Glimepiride C24H34N4O5S 3.0 5.0 490.63 3.07 124.68 7.0 4.0 True
118 Diflorasone C22H28F2O5 3.0 5.0 410.46 1.84 94.83 2.0 4.0 True
119 Indinavir C36H47N5O4 4.0 7.0 613.8 2.87 118.03 11.0 4.0 False
120 Gadodiamide C16H26GdN5O8 2.0 11.0 573.66 -7.37 188.31 16.0 4.0 False
121 Guanadrel C10H19N3O2 2.0 3.0 213.28 0.34 82.86 2.0 5.0 True
122 Lovastatin C24H36O5 1.0 5.0 404.55 4.2 72.83 6.0 4.0 True
123 Enflurane C3H2ClF5O 0.0 1.0 184.49 2.35 9.23 3.0 5.0 True
124 Cefotiam C18H23N9O4S3 3.0 13.0 525.64 -0.65 172.46 10.0 4.0 False
125 Pregabalin C8H17NO2 2.0 2.0 159.23 1.08 63.32 5.0 5.0 True
126 Temazepam C16H13ClN2O2 1.0 3.0 300.75 2.47 52.9 1.0 5.0 True
127 Methyclothiazide C9H11Cl2N3O4S2 2.0 5.0 360.24 0.6 109.57 2.0 4.0 True
128 Aminosalicylic acid C7H7NO3 3.0 3.0 153.14 0.67 83.55 1.0 5.0 True
129 Reboxetine C19H23NO3 1.0 4.0 313.4 3.19 39.72 6.0 5.0 True
130 Milrinone C12H9N3O 1.0 3.0 211.22 1.62 69.54 1.0 4.0 True
131 Pipobroman C10H16Br2N2O2 0.0 2.0 356.06 1.23 40.62 4.0 4.0 True
132 Butabarbital C10H16N2O3 2.0 3.0 212.25 0.79 75.27 3.0 4.0 True
133 Nevirapine C15H14N4O 1.0 4.0 266.3 2.65 58.12 1.0 4.0 True
134 Oxiconazole C18H13Cl4N3O 0.0 4.0 429.13 6.12 39.41 6.0 5.0 False
135 Alclometasone C22H29ClO5 3.0 5.0 408.92 2.02 94.83 2.0 4.0 True
136 Butalbital C11H16N2O3 2.0 3.0 224.26 0.96 75.27 4.0 4.0 True
137 Cladribine C10H12ClN5O3 3.0 8.0 285.69 -0.3 119.31 2.0 5.0 True
138 Ranolazine C24H33N3O4 2.0 6.0 427.55 2.31 74.27 9.0 4.0 True
139 Mesalazine C7H7NO3 3.0 3.0 153.14 0.67 83.55 1.0 5.0 True
140 Benzatropine C21H25NO 0.0 2.0 307.44 4.42 12.47 4.0 5.0 True
141 Ziprasidone C21H21ClN4OS 1.0 5.0 412.95 3.81 48.47 4.0 4.0 True
142 Methysergide C21H27N3O2 2.0 4.0 353.47 1.94 57.5 4.0 4.0 True
143 Cabergoline C26H37N5O2 2.0 4.0 451.62 3.19 71.68 8.0 4.0 True
144 Idoxuridine C9H11IN2O5 3.0 6.0 354.1 -1.22 104.55 2.0 4.0 True
145 Dapsone C12H12N2O2S 2.0 4.0 248.31 1.68 86.18 2.0 4.0 True
146 Terconazole C26H31Cl2N5O3 0.0 8.0 532.47 4.46 64.88 8.0 5.0 False
147 Phenytoin C15H12N2O2 2.0 2.0 252.27 1.77 58.2 2.0 4.0 True
148 Medrysone C22H32O3 1.0 3.0 344.5 3.94 54.37 1.0 4.0 True
149 Doxycycline C22H24N2O8 6.0 9.0 444.44 -0.35 181.62 2.0 4.0 False
150 Diethylstilbestrol C18H20O2 2.0 2.0 268.36 4.83 40.46 4.0 5.0 True
151 Lymecycline C29H38N4O10 9.0 12.0 602.64 -0.45 242.98 10.0 4.0 False
152 Clotrimazole C22H17ClN2 0.0 2.0 344.85 5.38 17.82 4.0 5.0 False
153 Calcium acetate C4H6CaO4 0.0 4.0 158.17 -2.87 80.26 0.0 5.0 True
154 Sulfanilamide C6H8N2O2S 2.0 3.0 172.21 -0.08 86.18 1.0 4.0 True
155 Cycloserine C3H6N2O2 2.0 3.0 102.09 -1.62 64.35 0.0 5.0 True
156 Anagrelide C10H7Cl2N3O 1.0 3.0 256.09 1.93 44.7 0.0 4.0 True
157 Carmustine C5H9Cl2N3O2 1.0 3.0 214.05 1.16 61.77 5.0 4.0 True
158 Sulfisoxazole C11H13N3O3S 2.0 5.0 267.31 1.67 98.22 3.0 4.0 True
159 Metoprolol C15H25NO3 2.0 4.0 267.37 1.61 50.72 9.0 5.0 True
160 Crotamiton C13H17NO 0.0 1.0 203.28 2.92 20.31 3.0 4.0 True
161 Dicoumarol C19H12O6 2.0 6.0 336.3 2.9 100.88 2.0 4.0 True
162 Cefmenoxime C16H17N9O5S3 3.0 14.0 511.57 -0.87 190.81 8.0 4.0 False
163 Ropinirole C16H24N2O 1.0 2.0 260.38 2.85 32.34 7.0 4.0 True
164 Chlorotrianisene C23H21ClO3 0.0 3.0 380.87 5.87 27.69 6.0 5.0 False
165 Isradipine C19H21N3O5 1.0 8.0 371.39 2.58 103.55 4.0 4.0 True
166 Diatrizoate C11H9I3N2O4 3.0 3.0 613.92 3.12 95.5 3.0 4.0 False
167 Betazole C5H9N3 2.0 2.0 111.15 -0.09 54.7 2.0 5.0 True
168 Topiramate C12H21NO8S 1.0 8.0 339.37 -0.4 115.54 3.0 4.0 True
169 Cefmetazole C15H17N7O5S3 2.0 12.0 471.55 -0.73 163.33 9.0 4.0 False
170 Olmesartan C24H26N6O3 3.0 7.0 446.51 3.66 129.81 8.0 5.0 True
171 Amsacrine C21H19N3O3S 2.0 5.0 393.47 4.51 80.32 5.0 4.0 True
172 Theophylline C7H8N4O2 1.0 5.0 180.17 -1.04 72.68 0.0 4.0 True
173 Argatroban C23H36N6O5S 6.0 6.0 508.65 0.91 177.71 9.0 4.0 False
174 Liothyronine C15H12I3NO4 3.0 4.0 650.98 3.95 92.78 5.0 5.0 False
175 Disopyramide C21H29N3O 1.0 3.0 339.48 3.36 59.22 8.0 5.0 True
176 Lidocaine C14H22N2O 1.0 2.0 234.34 2.58 32.34 5.0 4.0 True
177 Pamidronic acid C3H11NO7P2 6.0 4.0 235.07 -1.66 161.31 4.0 5.0 False
178 Clemastine C21H26ClNO 0.0 2.0 343.9 5.1 12.47 6.0 5.0 False
179 Acarbose C25H43NO18 14.0 19.0 645.61 -8.72 329.01 13.0 4.0 False
180 Venlafaxine C17H27NO2 1.0 3.0 277.41 3.04 32.7 5.0 5.0 True
181 Travoprost C26H35F3O6 3.0 6.0 500.55 4.43 96.22 12.0 4.0 False
182 Amcinonide C28H35FO7 1.0 7.0 502.58 3.52 99.13 3.0 4.0 False
183 Atomoxetine C17H21NO 1.0 2.0 255.36 3.72 21.26 6.0 5.0 True
184 Bleomycin C55H84N17O21S3 20.0 31.0 1415.58 -7.7 627.07 35.0 4.0 False
185 Chlorambucil C14H19Cl2NO2 1.0 2.0 304.22 3.38 40.54 9.0 4.0 True
186 Etomidate C14H16N2O2 0.0 4.0 244.29 2.67 44.12 4.0 4.0 True
187 Raltitrexed C21H22N4O6S 4.0 7.0 458.5 1.98 152.69 9.0 4.0 False
188 Etonogestrel C22H28O2 1.0 2.0 324.46 4.05 37.3 1.0 3.0 True
189 Morphine C17H19NO3 2.0 4.0 285.34 1.2 52.93 0.0 5.0 True
190 Ropivacaine C17H26N2O 1.0 2.0 274.41 3.51 32.34 4.0 4.0 True
191 Bupivacaine C18H28N2O 1.0 2.0 288.44 3.9 32.34 5.0 4.0 True
192 Dapiprazole C19H27N5 0.0 5.0 325.46 2.29 37.19 4.0 5.0 True
193 Penciclovir C10H15N5O3 4.0 7.0 253.26 -1.31 130.05 5.0 4.0 True
194 Tenofovir disoproxil C19H30N5O10P 1.0 15.0 519.45 3.04 185.44 13.0 4.0 False
195 Flucloxacillin C19H17ClFN3O5S 2.0 6.0 453.88 2.69 112.74 4.0 4.0 True
196 Tranexamic acid C8H15NO2 2.0 2.0 157.21 0.84 63.32 2.0 5.0 True
197 Ertapenem C22H25N3O7S 5.0 7.0 475.52 0.94 156.27 7.0 4.0 False
198 Desogestrel C22H30O 1.0 1.0 310.48 4.87 20.23 1.0 4.0 True
199 Mitomycin C15H18N4O5 3.0 8.0 334.33 -1.65 146.89 3.0 4.0 False
200 Talbutal C11H16N2O3 2.0 3.0 224.26 0.96 75.27 4.0 4.0 True
201 Bexarotene C24H28O2 1.0 1.0 348.49 6.1 37.3 3.0 5.0 False
202 Ibutilide C20H36N2O3S 2.0 4.0 384.59 4.16 69.64 14.0 4.0 False
203 Vindesine C43H55N5O7 5.0 10.0 753.94 2.73 164.82 6.0 4.0 False
204 Chlorthalidone C14H11ClN2O4S 3.0 4.0 338.77 0.92 109.49 2.0 4.0 True
205 Ethoxzolamide C9H10N2O3S2 1.0 5.0 258.32 1.34 82.28 3.0 4.0 True
206 Pentobarbital C11H18N2O3 2.0 3.0 226.28 1.18 75.27 4.0 4.0 True
207 Valproic acid C8H16O2 1.0 1.0 144.21 2.29 37.3 5.0 5.0 True
208 Capreomycin C50H88N28O15 27.0 27.0 1321.44 -15.44 736.61 19.0 4.0 False
209 Zolmitriptan C16H21N3O2 2.0 3.0 287.36 1.92 57.36 5.0 4.0 True
210 Acetaminophen C8H9NO2 2.0 2.0 151.16 1.35 49.33 1.0 4.0 True
211 Gefitinib C22H24ClFN4O3 1.0 7.0 446.91 4.28 68.74 8.0 5.0 True
212 Codeine C18H21NO3 1.0 4.0 299.37 1.5 41.93 1.0 5.0 True
213 Piperacillin C23H27N5O7S 3.0 7.0 517.56 -0.24 156.43 6.0 4.0 False
214 Dihydroergotamine C33H37N5O5 3.0 6.0 583.69 2.08 118.21 4.0 4.0 False
215 Amitriptyline C20H23N 0.0 1.0 277.41 4.17 3.24 3.0 5.0 True
216 Floxuridine C9H11FN2O5 3.0 6.0 246.19 -1.68 104.55 2.0 4.0 True
217 Tolcapone C14H11NO5 2.0 5.0 273.24 2.55 100.67 3.0 4.0 True
218 Fluorometholone C22H29FO4 2.0 4.0 376.47 2.92 74.6 1.0 4.0 True
219 Nitroprusside C5FeN6O 0.0 7.0 215.94 0.3 148.38 1.0 5.0 False
220 Calcium glucoheptonate C14H26CaO16 12.0 16.0 490.42 -11.31 323.02 12.0 5.0 False
221 Hydromorphone C17H19NO3 1.0 4.0 285.34 1.63 49.77 0.0 5.0 True
222 Indomethacin C19H16ClNO4 1.0 4.0 357.79 3.93 68.53 4.0 4.0 True
223 Ethambutol C10H24N2O2 4.0 4.0 204.31 -0.29 64.52 9.0 5.0 True
224 Metformin C4H11N5 4.0 2.0 129.17 -1.03 88.99 0.0 4.0 True
225 Ipratropium C20H30NO3 1.0 3.0 332.46 2.85 46.53 5.0 4.0 True
226 Methadone C21H27NO 0.0 2.0 309.45 4.29 20.31 7.0 4.0 True
227 Olanzapine C17H20N4S 1.0 5.0 312.44 3.44 30.87 0.0 5.0 True
228 Atenolol C14H22N2O3 3.0 4.0 266.34 0.45 84.58 8.0 5.0 True
229 Nitrofural C6H6N4O4 2.0 5.0 198.14 0.19 123.76 3.0 4.0 True
230 Pimecrolimus C43H68ClNO11 2.0 11.0 810.47 5.72 158.13 6.0 4.0 False
231 Omeprazole C17H19N3O3S 1.0 5.0 345.42 2.9 77.1 5.0 4.0 True
232 Pyrazinamide C5H5N3O 1.0 3.0 123.11 -0.42 68.87 1.0 4.0 True
233 Metixene C20H23NS 0.0 2.0 309.48 5.02 3.24 2.0 5.0 False
234 Cetirizine C21H25ClN2O3 1.0 4.0 388.9 3.15 53.01 8.0 4.0 True
235 Terfenadine C32H41NO2 2.0 3.0 471.69 6.45 43.7 8.0 5.0 False
236 Diltiazem C22H26N2O4S 0.0 6.0 414.53 3.37 59.08 6.0 4.0 True
237 Protriptyline C19H21N 1.0 1.0 263.38 4.3 12.03 4.0 5.0 True
238 Aminohippuric acid C9H10N2O3 3.0 3.0 194.19 0.08 92.42 3.0 4.0 True
239 Alfuzosin C19H27N5O4 2.0 8.0 389.46 1.35 111.83 8.0 4.0 True
240 Trimethadione C6H9NO3 0.0 3.0 143.14 0.37 46.61 0.0 4.0 True
241 Nitisinone C14H10F3NO5 0.0 5.0 329.23 2.73 94.35 3.0 4.0 True
242 Clobazam C16H13ClN2O2 0.0 2.0 300.75 3.37 40.62 1.0 4.0 True
243 Minoxidil C9H15N5O 2.0 5.0 209.25 -0.13 95.11 1.0 5.0 True
244 Megestrol acetate C24H32O4 0.0 4.0 384.52 4.58 60.44 2.0 4.0 True
245 Tioguanine C5H5N5S 3.0 4.0 167.2 0.6 83.38 0.0 4.0 True
246 Methylergometrine C20H25N3O2 3.0 3.0 339.44 1.92 68.36 4.0 4.0 True
247 Buclizine C28H33ClN2 0.0 2.0 433.04 6.54 6.48 5.0 5.0 False
248 Aztreonam C13H17N5O8S2 3.0 10.0 435.44 -2.22 206.03 7.0 4.0 False
249 Chlorzoxazone C7H4ClNO2 1.0 2.0 169.57 1.77 46.0 0.0 4.0 True
250 Aminoglutethimide C13H16N2O2 2.0 3.0 232.28 1.35 72.19 2.0 4.0 True
251 Mefloquine C17H16F6N2O 2.0 3.0 378.32 4.45 45.15 2.0 5.0 True
252 Sulfadiazine C10H10N4O2S 2.0 5.0 250.28 0.86 97.97 3.0 4.0 True
253 Sapropterin C9H15N5O3 6.0 7.0 241.25 -1.7 136.29 2.0 4.0 False
254 Vinorelbine C45H54N4O8 2.0 11.0 778.95 4.75 133.87 7.0 4.0 False
255 Anidulafungin C58H73N7O17 14.0 17.0 1140.25 -0.93 377.42 14.0 4.0 False
256 Clozapine C18H19ClN4 1.0 4.0 326.83 3.72 30.87 0.0 5.0 True
257 Sucralfate C12H35Al9O55S8 19.0 54.0 1558.73 -22.23 864.36 37.0 4.0 False
258 Grepafloxacin C19H22FN3O3 2.0 5.0 359.4 2.28 74.57 3.0 4.0 True
259 Doxylamine C17H22N2O 0.0 3.0 270.38 2.92 25.36 6.0 5.0 True
260 Levonorgestrel C21H28O2 1.0 2.0 312.45 3.88 37.3 1.0 3.0 True
261 Norepinephrine C8H11NO3 4.0 4.0 169.18 0.09 86.71 2.0 5.0 True
262 Cidofovir C8H14N3O6P 4.0 7.0 279.19 -1.66 147.9 6.0 4.0 False
263 Mirtazapine C17H19N3 0.0 3.0 265.36 2.48 19.37 0.0 5.0 True
264 Meprobamate C9H18N2O4 2.0 4.0 218.25 0.98 104.64 6.0 5.0 True
265 Thiethylperazine C22H29N3S2 0.0 5.0 399.63 5.04 9.72 6.0 5.0 False
266 Timolol C13H24N4O3S 2.0 8.0 316.43 0.5 79.74 6.0 5.0 True
267 Treprostinil C23H34O5 3.0 4.0 390.52 3.58 86.99 10.0 5.0 False
268 Trihexyphenidyl C20H31NO 1.0 2.0 301.47 4.33 23.47 5.0 5.0 True
269 Palonosetron C19H24N2O 0.0 2.0 296.41 2.66 23.55 1.0 4.0 True
270 Dydrogesterone C21H28O2 0.0 2.0 312.45 4.5 34.14 1.0 4.0 True
271 Mexiletine C11H17NO 1.0 2.0 179.26 2.03 35.25 3.0 5.0 True
272 Dexrazoxane C11H16N4O4 2.0 6.0 268.27 -2.71 98.82 3.0 4.0 True
273 Amlodipine C20H25ClN2O5 2.0 7.0 408.88 2.27 99.88 8.0 4.0 True
274 Tacrine C13H14N2 1.0 2.0 198.27 2.7 38.91 0.0 5.0 True
275 Oxyphencyclimine C20H28N2O3 1.0 5.0 344.46 2.73 62.13 5.0 4.0 True
276 Triamterene C12H11N7 3.0 7.0 253.27 0.83 129.62 1.0 5.0 True
277 Valrubicin C34H36F3NO13 5.0 13.0 723.65 2.46 215.22 10.0 4.0 False
278 Procyclidine C19H29NO 1.0 2.0 287.45 3.94 23.47 5.0 5.0 True
279 Phenylephrine C9H13NO2 3.0 3.0 167.21 0.65 52.49 3.0 5.0 True
280 Carbimazole C7H10N2O2S 0.0 5.0 186.24 1.56 36.16 1.0 4.0 True
281 Digoxin C41H64O14 6.0 14.0 780.95 2.22 203.06 7.0 4.0 False
282 Sulpiride C15H23N3O4S 2.0 5.0 341.43 0.56 101.73 6.0 4.0 True
283 Profenamine C19H24N2S 0.0 3.0 312.48 5.02 6.48 5.0 5.0 False
284 Nimodipine C21H26N2O7 1.0 8.0 418.45 2.97 117.0 8.0 4.0 True
285 Beclomethasone dipropionate C28H37ClO7 1.0 7.0 521.05 4.09 106.97 6.0 4.0 False
286 Carisoprodol C12H24N2O4 2.0 4.0 260.33 2.02 90.65 7.0 4.0 True
287 Progesterone C21H30O2 0.0 2.0 314.47 4.72 34.14 1.0 4.0 True
288 Phenylpropanolamine C9H13NO 2.0 2.0 151.21 1.07 46.25 2.0 5.0 True
289 Sorafenib C21H16ClF3N4O3 3.0 4.0 464.83 5.55 92.35 5.0 4.0 False
290 Zoledronic acid C5H10N2O7P2 5.0 5.0 272.09 -1.12 153.11 4.0 5.0 False
291 Griseofulvin C17H17ClO6 0.0 6.0 352.77 2.81 71.06 3.0 4.0 True
292 Nisoldipine C20H24N2O6 1.0 7.0 388.42 3.2 107.77 6.0 4.0 True
293 Eszopiclone C17H17ClN6O3 0.0 7.0 388.82 1.57 91.76 2.0 4.0 True
294 Ceruletide C58H73N13O21S2 17.0 19.0 1352.43 -4.52 551.4 38.0 4.0 False
295 Alprazolam C17H13ClN4 0.0 4.0 308.77 3.58 43.07 1.0 5.0 True
296 Dexbrompheniramine C16H19BrN2 0.0 2.0 319.25 3.93 16.13 5.0 5.0 True
297 Gentian violet cation C25H30N3 0.0 2.0 372.54 4.46 9.49 4.0 5.0 True
298 Loxapine C18H18ClN3O 0.0 4.0 327.82 3.77 28.07 0.0 5.0 True
299 Remoxipride C16H23BrN2O3 1.0 4.0 371.28 2.68 50.8 6.0 4.0 True
300 Mupirocin C26H44O9 4.0 8.0 500.63 2.59 146.05 16.0 4.0 False
301 Carbamoylcholine C6H15N2O2 1.0 2.0 147.2 -0.21 52.32 3.0 5.0 True
302 Rosiglitazone C18H19N3O3S 1.0 6.0 357.44 2.49 71.53 7.0 4.0 True
303 Pramipexole C10H17N3S 2.0 4.0 211.33 1.58 50.94 3.0 5.0 True
304 Acetohexamide C15H20N2O4S 2.0 4.0 324.4 2.21 92.34 4.0 4.0 True
305 Ampicillin C16H19N3O4S 3.0 5.0 349.41 0.32 112.73 4.0 4.0 True
306 Metocurine iodide C40H48I2N2O6 0.0 6.0 906.64 1.46 55.38 4.0 5.0 False
307 Phenoxymethylpenicillin C16H18N2O5S 2.0 5.0 350.4 0.7 95.94 5.0 4.0 True
308 Secobarbital C12H18N2O3 2.0 3.0 238.29 1.35 75.27 5.0 4.0 True
309 Miglustat C10H21NO4 4.0 5.0 219.28 -1.45 84.16 4.0 5.0 True
310 Promazine C17H20N2S 0.0 3.0 284.43 4.24 6.48 4.0 5.0 True
311 Spironolactone C24H32O4S 0.0 5.0 416.58 4.85 60.44 1.0 4.0 True
312 Methylphenidate C14H19NO2 1.0 3.0 233.31 2.09 38.33 3.0 4.0 True
313 Methocarbamol C11H15NO5 2.0 5.0 241.24 0.53 91.01 6.0 5.0 True
314 Hyoscyamine C17H23NO3 1.0 4.0 289.38 1.93 49.77 4.0 4.0 True
315 Zolpidem C19H21N3O 0.0 3.0 307.4 3.25 37.61 3.0 4.0 True
316 Famciclovir C14H19N5O4 1.0 9.0 321.34 0.54 122.22 7.0 4.0 True
317 Triprolidine C19H22N2 0.0 2.0 278.4 3.92 16.13 4.0 5.0 True
318 Streptozocin C8H15N3O7 5.0 8.0 265.22 -2.89 151.92 3.0 4.0 False
319 Carboprost tromethamine C25H47NO8 8.0 8.0 489.65 1.09 184.7 15.0 5.0 False
320 Cefpiramide C25H24N8O7S2 5.0 13.0 612.65 0.33 212.76 9.0 4.0 False
321 Lindane C6H6Cl6 0.0 0.0 290.83 3.64 0.0 0.0 5.0 True
322 Trifluridine C10H11F3N2O5 3.0 6.0 296.2 -0.8 104.55 2.0 4.0 True
323 Prochlorperazine C20H24ClN3S 0.0 4.0 373.95 4.58 9.72 4.0 5.0 True
324 Cyproheptadine C21H21N 0.0 1.0 287.41 4.7 3.24 0.0 5.0 True
325 Nitric Oxide NO 0.0 1.0 30.01 -0.45 39.37 0.0 9.0 True
326 Bendroflumethiazide C15H14F3N3O4S2 3.0 5.0 421.42 1.63 118.36 3.0 4.0 True
327 Allopurinol C5H4N4O 2.0 4.0 136.11 0.06 74.69 0.0 5.0 True
328 Ceftazidime C22H22N6O7S2 3.0 11.0 546.59 -1.3 191.22 9.0 4.0 False
329 Cerivastatin C26H34FNO5 3.0 5.0 459.56 4.88 99.88 11.0 5.0 False
330 Trimethoprim C14H18N4O3 2.0 7.0 290.32 1.26 105.51 5.0 5.0 True
331 Gemcitabine C9H11F2N3O4 3.0 7.0 263.2 -1.29 110.6 2.0 4.0 True
332 Entecavir C12H15N5O3 4.0 7.0 277.28 -0.83 130.05 2.0 4.0 True
333 Betamethasone C22H29FO5 3.0 5.0 392.47 1.9 94.83 2.0 4.0 True
334 Teniposide C32H32O13S 3.0 14.0 656.66 2.75 160.83 6.0 4.0 False
335 Epirubicin C27H29NO11 6.0 12.0 543.53 0.0 206.07 5.0 4.0 False
336 Chloramphenicol C11H12Cl2N2O5 3.0 5.0 323.13 0.91 112.7 6.0 4.0 True
337 Loracarbef C16H16ClN3O4 3.0 4.0 349.77 0.71 112.73 4.0 4.0 True
338 Lansoprazole C16H14F3N3O2S 1.0 4.0 369.37 3.52 67.87 5.0 4.0 True
339 Dipivefrin C19H29NO5 2.0 6.0 351.44 2.84 84.86 5.0 4.0 True
340 Droperidol C22H22FN3O2 1.0 4.0 379.44 3.68 58.1 6.0 4.0 True
341 Levothyroxine C15H11I4NO4 3.0 4.0 776.87 4.56 92.78 5.0 5.0 False
342 Framycetin C23H46N6O13 13.0 19.0 614.65 -8.9 353.11 9.0 5.0 False
343 Clomocycline C23H25ClN2O9 7.0 10.0 508.91 0.02 187.86 3.0 4.0 False
344 Meperidine C15H21NO2 0.0 3.0 247.34 2.21 29.54 3.0 4.0 True
345 Loratadine C22H23ClN2O2 0.0 3.0 382.89 4.89 42.43 1.0 4.0 True
346 Cefalotin C16H16N2O6S2 2.0 7.0 396.45 0.59 113.01 6.0 4.0 True
347 Prazosin C19H21N5O4 1.0 8.0 383.41 1.78 106.95 4.0 4.0 True
348 Imipramine C19H24N2 0.0 2.0 280.42 3.88 6.48 4.0 5.0 True
349 Acitretin C21H26O3 1.0 2.0 326.44 5.17 46.53 6.0 5.0 False
350 Verteporfin C41H42N4O8 3.0 9.0 718.81 6.72 173.56 9.0 4.0 False
351 Nabumetone C15H16O2 0.0 2.0 228.29 3.37 26.3 4.0 5.0 True
352 Methscopolamine bromide C18H24BrNO4 1.0 4.0 398.3 -1.93 59.06 4.0 4.0 True
353 Metharbital C9H14N2O3 1.0 3.0 198.22 0.5 66.48 2.0 4.0 True
354 Sodium tetradecyl sulfate C14H29NaO4S 0.0 4.0 316.44 0.88 66.43 11.0 4.0 False
355 Ketorolac C15H13NO3 1.0 3.0 255.27 2.29 59.3 3.0 4.0 True
356 Picrotoxin C30H34O13 3.0 13.0 602.59 -0.93 190.95 2.0 4.0 False
357 Enoxacin C15H17FN4O3 2.0 6.0 320.32 0.66 87.46 3.0 4.0 True
358 Quinine C20H24N2O2 1.0 4.0 324.42 3.17 45.59 4.0 5.0 True
359 Tenoxicam C13H11N3O4S2 2.0 6.0 337.38 1.64 99.6 2.0 4.0 True
360 Dronabinol C21H30O2 1.0 2.0 314.47 5.74 29.46 4.0 5.0 False
361 Montelukast C35H36ClNO3S 2.0 4.0 586.2 8.95 70.42 12.0 4.0 False
362 Fluoxetine C17H18F3NO 1.0 2.0 309.33 4.44 21.26 6.0 5.0 True
363 Hexylcaine C16H23NO2 1.0 3.0 261.37 3.15 38.33 5.0 4.0 True
364 Methohexital C14H18N2O3 1.0 3.0 262.31 1.31 66.48 3.0 3.0 True
365 Chlordiazepoxide C16H14ClN3O 1.0 3.0 299.76 2.95 50.46 1.0 5.0 True
366 Duloxetine C18H19NOS 1.0 3.0 297.42 4.63 21.26 6.0 5.0 True
367 Chlorpromazine C17H19ClN2S 0.0 3.0 318.87 4.89 6.48 4.0 5.0 True
368 Rimantadine C12H21N 1.0 1.0 179.31 2.55 26.02 1.0 5.0 True
369 Amikacin C22H43N5O13 13.0 17.0 585.61 -8.42 331.94 10.0 4.0 False
370 Lenalidomide C13H13N3O3 2.0 4.0 259.26 0.03 92.5 1.0 4.0 True
371 Raloxifene C28H27NO4S 2.0 6.0 473.59 6.08 70.0 7.0 4.0 False
372 Celecoxib C17H14F3N3O2S 1.0 4.0 381.38 3.51 77.98 3.0 4.0 True
373 Gallamine triethiodide C30H60I3N3O3 0.0 3.0 891.54 -3.54 27.69 21.0 5.0 False
374 Brimonidine C11H10BrN5 2.0 5.0 292.14 1.76 62.2 1.0 5.0 True
375 Dicloxacillin C19H17Cl2N3O5S 2.0 6.0 470.33 3.2 112.74 4.0 4.0 True
376 Nabilone C24H36O3 1.0 3.0 372.55 6.26 46.53 6.0 4.0 False
377 Pefloxacin C17H20FN3O3 1.0 5.0 333.36 1.61 65.78 3.0 4.0 True
378 Altretamine C9H18N6 0.0 6.0 210.28 0.07 48.39 3.0 5.0 True
379 Sotalol C12H20N2O3S 3.0 4.0 272.37 1.09 78.43 6.0 4.0 True
380 Buspirone C21H31N5O2 0.0 6.0 385.51 2.09 69.64 6.0 4.0 True
381 Miglitol C8H17NO5 5.0 6.0 207.23 -3.26 104.39 3.0 5.0 True
382 Fosinopril C30H46NO7P 1.0 6.0 563.67 6.12 110.21 14.0 4.0 False
383 Cefotaxime C16H17N5O7S2 3.0 11.0 455.47 -0.62 173.51 7.0 4.0 False
384 Entacapone C14H15N3O5 2.0 6.0 305.29 1.78 127.7 5.0 4.0 True
385 Zidovudine C10H13N5O4 2.0 6.0 267.25 -0.2 133.08 3.0 4.0 True
386 Darifenacin C28H30N2O2 1.0 3.0 426.56 3.96 55.56 7.0 4.0 True
387 Oxycodone C18H21NO4 1.0 5.0 315.37 1.05 59.0 1.0 4.0 True
388 Phenindione C15H10O2 0.0 2.0 222.24 2.85 34.14 1.0 4.0 True
389 Flutamide C11H11F3N2O3 1.0 3.0 276.21 3.21 72.24 3.0 4.0 True
390 Tolmetin C15H15NO3 1.0 3.0 257.29 2.19 59.3 4.0 4.0 True
391 Cimetidine C10H16N6S 3.0 4.0 252.35 0.6 88.89 5.0 5.0 True
392 Haloperidol C21H23ClFNO2 1.0 3.0 375.87 4.43 40.54 6.0 4.0 True
393 Ritonavir C37H48N6O5S2 4.0 9.0 720.96 5.91 145.78 17.0 4.0 False
394 Levallorphan C19H25NO 1.0 2.0 283.42 3.64 23.47 2.0 5.0 True
395 Tridihexethyl C21H36NO 1.0 1.0 318.52 4.72 20.23 8.0 5.0 True
396 Nitazoxanide C12H9N3O5S 1.0 7.0 307.29 2.23 111.43 4.0 4.0 True
397 Triflupromazine C18H19F3N2S 0.0 3.0 352.43 5.26 6.48 4.0 5.0 False
398 Dextrothyroxine C15H11I4NO4 3.0 4.0 776.87 4.56 92.78 5.0 5.0 False
399 Acetyldigitoxin C43H66O14 4.0 14.0 806.99 3.82 188.9 8.0 4.0 False
400 Vancomycin C66H75Cl2N9O24 19.0 25.0 1449.27 0.11 530.49 13.0 4.0 False
401 Aminocaproic acid C6H13NO2 2.0 2.0 131.17 0.59 63.32 5.0 5.0 True
402 Dextromethorphan C18H25NO 0.0 2.0 271.4 3.38 12.47 1.0 5.0 True
403 Anisotropine methylbromide C17H32BrNO2 0.0 2.0 362.35 0.52 26.3 6.0 4.0 True
404 Albendazole C12H15N3O2S 2.0 4.0 265.34 3.24 67.01 4.0 4.0 True
405 Trandolapril C24H34N2O5 2.0 5.0 430.55 2.77 95.94 9.0 4.0 True
406 Caspofungin C52H88N10O15 16.0 18.0 1093.33 -3.31 412.03 23.0 4.0 False
407 Carteolol C16H24N2O3 3.0 4.0 292.38 1.7 70.59 5.0 4.0 True
408 Bentiromide C23H20N2O5 4.0 4.0 404.42 3.07 115.73 7.0 4.0 True
409 Alitretinoin C20H28O2 1.0 1.0 300.44 5.6 37.3 5.0 5.0 False
410 Metolazone C16H16ClN3O3S 2.0 4.0 365.84 2.71 92.5 2.0 4.0 True
411 Tolnaftate C19H17NOS 0.0 2.0 307.42 4.95 12.47 2.0 4.0 True
412 Cinchocaine C20H29N3O2 1.0 4.0 343.47 3.49 54.46 10.0 4.0 False
413 Lercanidipine C36H41N3O6 1.0 8.0 611.74 6.48 111.01 12.0 4.0 False
414 Foscarnet CH3O5P 3.0 2.0 126.0 -0.16 94.83 1.0 4.0 True
415 Erlotinib C22H23N3O4 1.0 7.0 393.44 3.41 74.73 10.0 4.0 False
416 Cyclophosphamide C7H15Cl2N2O2P 1.0 2.0 261.09 1.88 41.57 5.0 4.0 True
417 Mephenytoin C12H14N2O2 1.0 2.0 218.26 1.47 49.41 2.0 4.0 True
418 Rofecoxib C17H14O4S 0.0 4.0 314.36 2.56 60.44 3.0 4.0 True
419 Chlormerodrin C5H11ClHgN2O2 2.0 2.0 367.2 0.32 64.35 5.0 5.0 True
420 Cefdinir C14H13N5O5S2 4.0 9.0 395.42 -0.17 158.21 5.0 4.0 False
421 Guanidine CH5N3 3.0 1.0 59.07 -1.16 75.89 0.0 5.0 True
422 Ciprofloxacin C17H18FN3O3 2.0 5.0 331.35 1.58 74.57 3.0 4.0 True
423 Gadoversetamide C20H34GdN5O10 2.0 13.0 661.77 -7.33 206.77 22.0 4.0 False
424 Toremifene C26H28ClNO 0.0 2.0 405.97 6.22 12.47 9.0 5.0 False
425 Nortriptyline C19H21N 1.0 1.0 263.38 3.83 12.03 3.0 5.0 True
426 Vincristine C46H56N4O10 3.0 12.0 824.97 3.52 171.17 8.0 4.0 False
427 Benazepril C24H28N2O5 2.0 5.0 424.5 2.57 95.94 9.0 4.0 True
428 Amoxapine C17H16ClN3O 1.0 4.0 313.79 3.43 36.86 0.0 5.0 True
429 Fluorouracil C4H3FN2O2 2.0 2.0 130.08 -0.8 65.72 0.0 4.0 True
430 Pyridostigmine C9H13N2O2 0.0 2.0 181.22 0.57 33.42 1.0 4.0 True
431 Adinazolam C19H18ClN5 0.0 5.0 351.84 3.33 46.31 3.0 5.0 True
432 Desoximetasone C22H29FO4 2.0 4.0 376.47 2.78 74.6 2.0 4.0 True
433 Azelaic acid C9H16O4 2.0 2.0 188.22 1.89 74.6 8.0 4.0 True
434 Zafirlukast C31H33N3O6S 2.0 7.0 575.69 5.7 115.73 8.0 4.0 False
435 Propylthiouracil C7H10N2OS 2.0 2.0 170.24 1.38 48.65 2.0 3.0 True
436 Acetohydroxamic acid C2H5NO2 2.0 2.0 75.07 -0.49 49.33 0.0 4.0 True
437 Pentostatin C11H16N4O4 4.0 8.0 268.27 -1.18 112.13 2.0 5.0 True
438 Methoxsalen C12H8O4 0.0 4.0 216.19 2.55 52.58 1.0 4.0 True
439 Piroxicam C15H13N3O4S 2.0 5.0 331.35 1.58 99.6 2.0 4.0 True
440 Lamotrigine C9H7Cl2N5 2.0 5.0 256.1 2.01 90.71 1.0 5.0 True
441 Perflutren C3F8 0.0 0.0 188.02 2.75 0.0 0.0 5.0 True
442 Hydroxyzine C21H27ClN2O2 1.0 4.0 374.91 3.06 35.94 8.0 5.0 True
443 Zanamivir C12H20N4O7 7.0 7.0 332.31 -3.79 200.72 6.0 5.0 False
444 Bosentan C27H29N5O6S 2.0 10.0 551.63 4.2 145.65 10.0 4.0 False
445 Tigecycline C29H39N5O8 7.0 11.0 585.66 0.51 205.76 6.0 4.0 False
446 Doxapram C24H30N2O2 0.0 3.0 378.52 3.17 32.78 6.0 5.0 True
447 Benzthiazide C15H14ClN3O4S3 2.0 6.0 431.95 2.24 118.69 5.0 4.0 True
448 Methotrexate C20H22N8O5 5.0 10.0 454.45 0.27 210.54 9.0 4.0 False
449 Carbamazepine C15H12N2O 1.0 1.0 236.27 3.39 46.33 0.0 4.0 True
450 Cisatracurium C53H72N2O12 0.0 12.0 929.16 8.07 126.44 24.0 4.0 False
451 Succimer C4H6O4S2 4.0 4.0 182.22 -0.25 74.6 3.0 4.0 True
452 Cephalexin C16H17N3O4S 3.0 5.0 347.4 0.44 112.73 4.0 4.0 True
453 Cinnarizine C26H28N2 0.0 2.0 368.52 5.11 6.48 6.0 5.0 False
454 Fondaparinux C31H53N3O49S8 19.0 39.0 1508.27 -13.75 805.48 30.0 4.0 False
455 Vinblastine C46H58N4O9 3.0 12.0 810.99 3.99 154.1 7.0 4.0 False
456 Propranolol C16H21NO2 2.0 3.0 259.35 2.58 41.49 6.0 5.0 True
457 Atropine C17H23NO3 1.0 4.0 289.38 1.93 49.77 4.0 4.0 True
458 Fenoprofen C15H14O3 1.0 2.0 242.27 3.67 46.53 4.0 5.0 True
459 Fenfluramine C12H16F3N 1.0 1.0 231.26 3.25 12.03 4.0 5.0 True
460 Clonidine C9H9Cl2N3 2.0 3.0 230.1 2.36 36.42 1.0 5.0 True
461 Sulfamethizole C9H10N4O2S2 2.0 6.0 270.34 1.23 97.97 3.0 4.0 True
462 Valaciclovir C13H20N6O4 3.0 9.0 324.34 -0.8 151.14 7.0 4.0 False
463 Carbenicillin C17H18N2O6S 3.0 5.0 378.41 0.49 124.01 5.0 4.0 True
464 Mazindol C16H13ClN2O 1.0 3.0 284.75 2.61 35.83 1.0 5.0 True
465 Valdecoxib C16H14N2O3S 1.0 4.0 314.37 2.96 86.19 3.0 4.0 True
466 Lactulose C12H22O11 8.0 11.0 342.3 -5.4 189.53 5.0 5.0 False
467 Voriconazole C16H14F3N5O 1.0 6.0 349.32 2.18 76.72 5.0 5.0 True
468 Levocarnitine C7H15NO3 1.0 3.0 161.2 -1.81 60.36 4.0 5.0 True
469 Enalapril C20H28N2O5 2.0 5.0 376.45 1.6 95.94 9.0 4.0 True
470 Nizatidine C12H21N5O2S2 2.0 8.0 331.47 1.32 83.33 10.0 5.0 False
471 Diclofenac C14H11Cl2NO2 2.0 2.0 296.15 4.36 49.33 4.0 4.0 True
472 Cinalukast C23H28N2O3S 2.0 4.0 412.56 5.8 79.29 9.0 4.0 False
473 Fluticasone propionate C25H31F3O5S 1.0 6.0 500.58 4.43 80.67 4.0 4.0 False
474 Lisuride C20H26N4O 2.0 2.0 338.46 2.84 51.37 3.0 4.0 True
475 Doxazosin C23H25N5O5 1.0 9.0 451.48 1.72 112.27 4.0 4.0 True
476 Fluocinolone acetonide C24H30F2O6 2.0 6.0 452.49 2.37 93.06 2.0 4.0 True
477 Piperazine C4H10N2 2.0 2.0 86.14 -0.82 24.06 0.0 5.0 True
478 Ethosuximide C7H11NO2 1.0 2.0 141.17 0.45 46.17 1.0 4.0 True
479 Amiloride C6H8ClN7O 5.0 6.0 229.63 -1.08 156.79 1.0 3.0 False
480 Oxytetracycline C22H24N2O9 7.0 10.0 460.44 -1.24 201.85 2.0 4.0 False
481 Ulobetasol C22H27ClF2O4 2.0 4.0 428.9 3.09 74.6 2.0 4.0 True
482 Gadoteridol C17H29GdN4O7 1.0 11.0 558.69 -6.16 153.58 8.0 5.0 False
483 Labetalol C19H24N2O3 4.0 4.0 328.41 2.14 95.58 8.0 5.0 True
484 Thiopental C11H18N2O2S 2.0 3.0 242.34 1.35 58.2 4.0 3.0 True
485 Monobenzone C13H12O2 1.0 2.0 200.24 2.97 29.46 3.0 5.0 True
486 Linezolid C16H20FN3O4 1.0 5.0 337.35 1.12 71.11 4.0 4.0 True
487 Ivermectin C95H146O28 6.0 28.0 1736.18 10.81 340.12 15.0 4.0 False
488 Medroxyprogesterone acetate C24H34O4 0.0 4.0 386.53 4.66 60.44 2.0 4.0 True
489 Cisapride C23H29ClFN3O4 2.0 6.0 465.95 3.36 86.05 9.0 4.0 True
490 Sulindac C20H17FO3S 1.0 2.0 356.42 4.37 54.37 4.0 5.0 True
491 Cyclothiazide C14H16ClN3O4S2 3.0 5.0 389.89 1.23 118.36 2.0 4.0 True
492 Nafcillin C21H22N2O5S 2.0 5.0 414.48 2.48 95.94 5.0 4.0 True
493 Chloroquine C18H26ClN3 1.0 3.0 319.88 4.81 28.16 8.0 5.0 True
494 Ethionamide C8H10N2S 1.0 2.0 166.25 1.28 38.91 2.0 5.0 True
495 Metaraminol C9H13NO2 3.0 3.0 167.21 0.77 66.48 2.0 5.0 True
496 Butorphanol C21H29NO2 2.0 3.0 327.47 3.37 43.7 2.0 5.0 True
497 Bisoprolol C18H31NO4 2.0 5.0 325.45 2.37 59.95 12.0 5.0 False
498 Amodiaquine C20H22ClN3O 2.0 4.0 355.87 5.18 48.39 6.0 5.0 False
499 Furazolidone C8H7N3O5 0.0 6.0 225.16 0.97 98.18 3.0 4.0 True
500 Rifabutin C46H62N4O11 5.0 14.0 847.02 4.62 205.55 4.0 4.0 False
501 Candoxatril C29H41NO7 2.0 6.0 515.65 4.07 111.16 12.0 4.0 False
502 Paramethadione C7H11NO3 0.0 3.0 157.17 0.76 46.61 1.0 4.0 True
503 Demeclocycline C21H21ClN2O8 6.0 9.0 464.86 0.26 181.62 2.0 4.0 False
504 Imatinib C29H31N7O 2.0 7.0 493.62 4.59 86.28 7.0 4.0 True
505 Triamcinolone C21H27FO6 4.0 6.0 394.44 0.62 115.06 2.0 4.0 True
506 Oxandrolone C19H30O3 1.0 3.0 306.45 3.54 46.53 0.0 4.0 True
507 Nicardipine C26H29N3O6 1.0 8.0 479.53 3.68 111.01 9.0 4.0 True
508 Fluphenazine C22H26F3N3OS 1.0 5.0 437.53 4.31 29.95 6.0 5.0 True
509 Testosterone C19H28O2 1.0 2.0 288.43 3.88 37.3 0.0 4.0 True
510 Efavirenz C14H9ClF3NO2 1.0 2.0 315.68 4.07 38.33 0.0 3.0 True
511 Bacitracin C66H103N17O16S 17.0 19.0 1422.72 -1.68 530.87 31.0 4.0 False
512 Niacin C6H5NO2 1.0 2.0 123.11 0.78 50.19 1.0 4.0 True
513 Clorazepic acid C16H11ClN2O3 2.0 3.0 314.73 2.58 78.76 2.0 4.0 True
514 Guanabenz C8H8Cl2N4 2.0 2.0 231.09 1.6 76.76 2.0 5.0 True
515 Alendronic acid C4H13NO7P2 6.0 4.0 249.1 -1.27 161.31 5.0 5.0 False
516 Clofarabine C10H11ClFN5O3 3.0 8.0 303.68 -0.35 119.31 2.0 5.0 True
517 Docosanol C22H46O 1.0 1.0 326.61 7.8 20.23 20.0 5.0 False
518 Dexmedetomidine C13H16N2 1.0 1.0 200.28 3.18 28.68 2.0 5.0 True
519 Sulfacetamide C8H10N2O3S 2.0 4.0 214.25 0.09 89.26 2.0 4.0 True
520 Prednisone C21H26O5 2.0 5.0 358.43 1.77 91.67 2.0 4.0 True
521 Clofibrate C12H15ClO3 0.0 3.0 242.7 3.06 35.53 4.0 4.0 True
522 Astemizole C28H31FN4O 1.0 5.0 458.58 5.35 42.32 8.0 5.0 False
523 Butoconazole C19H17Cl3N2S 0.0 3.0 411.79 6.64 17.82 7.0 5.0 False
524 Adenosine C10H13N5O4 4.0 9.0 267.25 -1.98 139.54 2.0 5.0 True
525 Simvastatin C25H38O5 1.0 5.0 418.57 4.59 72.83 6.0 4.0 True
526 Pemetrexed C20H21N5O6 6.0 6.0 427.42 0.67 191.26 9.0 4.0 False
527 Mebendazole C16H13N3O3 2.0 4.0 295.3 2.97 84.08 3.0 4.0 True
528 Gonadorelin C55H75N17O13 16.0 15.0 1182.31 -4.39 474.63 31.0 4.0 False
529 Dyclonine C18H27NO2 0.0 3.0 289.42 3.92 29.54 8.0 4.0 True
530 Nystatin C47H75NO17 12.0 17.0 926.11 0.94 319.61 3.0 4.0 False
531 Dextropropoxyphene C22H29NO2 0.0 3.0 339.48 4.28 29.54 8.0 4.0 True
532 Mitotane C14H10Cl4 0.0 0.0 320.05 5.93 0.0 3.0 5.0 False
533 Stavudine C10H12N2O4 2.0 5.0 224.22 -0.71 84.32 2.0 4.0 True
534 Leucovorin C20H23N7O7 7.0 9.0 473.45 -0.73 219.84 10.0 4.0 False
535 Dyphylline C10H14N4O4 2.0 8.0 254.25 -2.21 102.28 3.0 4.0 True
536 Pentazocine C19H27NO 1.0 2.0 285.43 3.88 23.47 2.0 5.0 True
537 Magnesium sulfate MgO4S 0.0 4.0 120.37 -1.72 80.26 0.0 4.0 True
538 Latanoprost C26H40O5 3.0 5.0 432.6 4.19 86.99 13.0 4.0 False
539 Estrone C18H22O2 1.0 2.0 270.37 3.82 37.3 0.0 4.0 True
540 Trazodone C19H22ClN5O 0.0 6.0 371.87 2.36 45.78 5.0 5.0 True
541 Mecamylamine C11H21N 1.0 1.0 167.3 2.42 12.03 1.0 5.0 True
542 Sevelamer C6H12ClNO 1.0 2.0 149.62 0.76 38.55 2.0 5.0 True
543 Acamprosate C5H11NO4S 2.0 3.0 181.21 -0.6 83.47 4.0 4.0 True
544 Metaxalone C12H15NO3 1.0 3.0 221.26 1.79 47.56 3.0 4.0 True
545 Verapamil C27H38N2O4 0.0 6.0 454.61 5.09 63.95 13.0 5.0 False
546 Trimethobenzamide C21H28N2O5 1.0 6.0 388.46 2.58 69.26 10.0 4.0 False
547 Flumethasone C22H28F2O5 3.0 5.0 410.46 1.84 94.83 2.0 4.0 True
548 Sulfametopyrazine C11H12N4O3S 2.0 6.0 280.31 0.87 107.2 4.0 4.0 True
549 Nilutamide C12H10F3N3O4 1.0 4.0 317.22 2.45 92.55 2.0 4.0 True
550 Nafarelin C66H83N17O13 17.0 15.0 1322.5 -1.41 472.13 33.0 4.0 False
551 Epinephrine C9H13NO3 4.0 4.0 183.21 0.35 72.72 3.0 5.0 True
552 Sumatriptan C14H21N3O2S 2.0 3.0 295.41 1.32 65.2 6.0 4.0 True
553 Pirenzepine C19H21N5O2 1.0 5.0 351.41 1.56 68.78 2.0 4.0 True
554 Cefixime C16H15N5O7S2 4.0 10.0 453.46 -0.54 184.51 8.0 4.0 False
555 Chlorpropamide C10H13ClN2O3S 2.0 3.0 276.75 1.74 75.27 4.0 4.0 True
556 Aprepitant C23H21F7N4O3 2.0 5.0 534.43 4.95 83.24 6.0 4.0 False
557 Galantamine C17H21NO3 1.0 4.0 287.36 1.85 41.93 1.0 5.0 True
558 Tamoxifen C26H29NO 0.0 2.0 371.52 6.0 12.47 8.0 5.0 False
559 Benzyl benzoate C14H12O2 0.0 2.0 212.25 3.04 26.3 3.0 5.0 True
560 Isoflurophate C6H14FO3P 0.0 3.0 184.15 2.91 35.53 4.0 4.0 True
561 Losartan C22H23ClN6O 2.0 6.0 422.92 4.27 92.51 8.0 5.0 True
562 Thioridazine C21H26N2S2 0.0 4.0 370.59 5.89 6.48 4.0 5.0 False
563 Moricizine C22H25N3O4S 1.0 6.0 427.53 4.11 71.11 5.0 4.0 True
564 Amphotericin B C47H73NO17 12.0 17.0 924.09 0.71 319.61 3.0 4.0 False
565 Warfarin C19H16O4 1.0 4.0 308.33 3.61 67.51 4.0 4.0 True
566 Midazolam C18H13ClFN3 0.0 3.0 325.77 4.32 30.18 1.0 5.0 True
567 Tobramycin C18H37N5O9 10.0 14.0 467.52 -6.3 268.17 6.0 5.0 False
568 Trovafloxacin C20H15F3N4O3 2.0 6.0 416.36 1.89 101.45 3.0 4.0 True
569 Pentosan polysulfate C10H18O21S4 6.0 17.0 602.5 -4.81 322.55 10.0 4.0 False
570 Fludrocortisone C21H29FO5 3.0 5.0 380.46 1.87 94.83 2.0 4.0 True
571 Mycophenolate mofetil C23H31NO7 1.0 8.0 433.5 2.52 94.53 9.0 4.0 True
572 Cephaloglycin C18H19N3O6S 3.0 7.0 405.43 -0.01 139.03 6.0 4.0 True
573 Flurazepam C21H23ClFN3O 0.0 3.0 387.89 4.0 35.91 6.0 5.0 True
574 Moexipril C27H34N2O7 2.0 7.0 498.58 2.58 114.4 11.0 4.0 False
575 Phentolamine C17H19N3O 2.0 4.0 281.36 2.84 47.86 4.0 5.0 True
576 Fluorescein C20H12O5 2.0 5.0 332.31 3.67 75.99 0.0 4.0 True
577 Daunorubicin C27H29NO10 5.0 11.0 527.53 1.03 185.84 4.0 4.0 False
578 Furosemide C12H11ClN2O5S 3.0 5.0 330.75 1.89 122.63 5.0 4.0 True
579 Ergotamine C33H35N5O5 3.0 6.0 581.67 1.99 118.21 4.0 4.0 False
580 Tizanidine C9H8ClN5S 2.0 6.0 253.72 1.72 62.2 1.0 5.0 True
581 Nitrofurantoin C8H6N4O5 1.0 6.0 238.16 0.07 118.05 3.0 4.0 True
582 Nicergoline C24H26BrN3O3 0.0 6.0 484.39 3.91 56.59 4.0 4.0 True
583 Eplerenone C24H30O6 0.0 6.0 414.5 3.12 82.2 1.0 4.0 True
584 Amprenavir C25H35N3O6S 3.0 7.0 505.64 2.4 131.19 11.0 4.0 False
585 Methazolamide C5H8N4O3S2 1.0 6.0 236.28 -1.42 107.41 1.0 4.0 True
586 Naltrexone C20H23NO4 2.0 5.0 341.41 1.53 70.0 2.0 5.0 True
587 Delavirdine C22H28N6O3S 3.0 6.0 456.57 2.72 110.43 6.0 4.0 True
588 Tamsulosin C20H28N2O5S 2.0 6.0 408.52 2.34 99.88 11.0 4.0 False
589 Sufentanil C22H30N2O2S 0.0 4.0 386.56 4.21 32.78 8.0 4.0 True
590 Lamivudine C8H11N3O3S 2.0 7.0 229.26 -0.59 90.37 2.0 4.0 True
591 Ibandronate C9H23NO7P2 5.0 4.0 319.23 0.5 138.53 9.0 5.0 True
592 Diethylcarbamazine C10H21N3O 0.0 2.0 199.3 0.7 26.79 2.0 4.0 True
593 Flurbiprofen C15H13FO2 1.0 1.0 244.26 3.68 37.3 3.0 5.0 True
594 Oxacillin C19H19N3O5S 2.0 6.0 401.44 1.9 112.74 4.0 4.0 True
595 Apomorphine C17H17NO2 2.0 3.0 267.33 2.85 43.7 0.0 5.0 True
596 Paroxetine C19H20FNO3 1.0 4.0 329.37 3.33 39.72 4.0 5.0 True
597 Nedocromil C19H17NO7 2.0 6.0 371.35 2.48 126.81 5.0 4.0 True
598 Norethisterone C20H26O2 1.0 2.0 298.43 3.49 37.3 0.0 3.0 True
599 Adefovir dipivoxil C20H32N5O8P 1.0 13.0 501.48 2.7 166.98 11.0 4.0 False
600 Azatadine C20H22N2 0.0 2.0 290.41 3.71 16.13 0.0 5.0 True
601 Clodronic acid CH4Cl2O6P2 4.0 2.0 244.89 0.43 115.06 2.0 4.0 True
602 Procaine C13H20N2O2 1.0 4.0 236.31 1.77 55.56 6.0 4.0 True
603 Lisinopril C21H31N3O5 4.0 5.0 405.5 1.24 132.96 12.0 4.0 False
604 Methoxamine C11H17NO3 2.0 4.0 211.26 1.08 64.71 4.0 5.0 True
605 Imiquimod C14H16N4 1.0 4.0 240.31 2.82 56.73 2.0 5.0 True
606 Homatropine methylbromide C17H24BrNO3 1.0 3.0 370.29 -0.96 46.53 3.0 4.0 True
607 Trimipramine C20H26N2 0.0 2.0 294.44 4.12 6.48 4.0 5.0 True
608 Nitroglycerin C3H5N3O9 0.0 9.0 227.09 -1.02 157.11 8.0 4.0 False
609 Rocuronium C32H53N2O4 1.0 5.0 529.79 4.41 59.0 5.0 5.0 False
610 Thiabendazole C10H7N3S 1.0 3.0 201.25 2.69 41.57 1.0 5.0 True
611 Nateglinide C19H27NO3 2.0 2.0 317.43 3.26 66.4 6.0 4.0 True
612 Atracurium besylate C65H82N2O18S2 0.0 18.0 1243.5 9.25 240.84 26.0 4.0 False
613 Pralidoxime C7H9N2O 1.0 2.0 137.16 0.32 36.47 1.0 5.0 True
614 Risperidone C23H27FN4O2 0.0 6.0 410.49 3.59 64.16 4.0 4.0 True
615 Naftifine C21H21N 0.0 1.0 287.41 4.99 3.24 5.0 5.0 True
616 Esomeprazole C17H19N3O3S 1.0 5.0 345.42 2.9 77.1 5.0 4.0 True
617 Meclizine C25H27ClN2 0.0 2.0 390.96 5.56 6.48 5.0 5.0 False
618 Pentamidine C19H24N4O2 4.0 4.0 340.43 2.88 118.2 10.0 4.0 False
619 Hetacillin C19H23N3O4S 2.0 5.0 389.48 1.41 89.95 3.0 4.0 True
620 Riluzole C8H5F3N2OS 1.0 4.0 234.2 2.78 48.14 1.0 5.0 True
621 Hydrocortisone C21H30O5 3.0 5.0 362.47 1.78 94.83 2.0 4.0 True
622 Mannitol C6H14O6 6.0 6.0 182.17 -3.59 121.38 5.0 5.0 False
623 Gadobenic acid C22H28GdN3O11 2.0 12.0 667.73 -5.1 213.94 20.0 4.0 False
624 Zileuton C11H12N2O2S 2.0 3.0 236.3 2.73 66.56 2.0 5.0 True
625 Modafinil C15H15NO2S 1.0 2.0 273.36 2.01 60.16 5.0 4.0 True
626 Deferoxamine C25H48N6O8 6.0 9.0 560.69 0.92 205.84 23.0 4.0 False
627 Scopolamine C17H21NO4 1.0 5.0 303.36 0.92 62.3 4.0 4.0 True
628 Carbinoxamine C16H19ClN2O 0.0 3.0 290.79 3.4 25.36 6.0 5.0 True
629 Etodolac C17H21NO3 2.0 2.0 287.36 3.38 62.32 4.0 5.0 True
630 Prilocaine C13H20N2O 2.0 2.0 220.32 2.32 41.13 5.0 4.0 True
631 Epinastine C16H15N3 1.0 3.0 249.32 2.47 41.62 0.0 5.0 True
632 Tranylcypromine C9H11N 1.0 1.0 133.19 1.5 26.02 1.0 5.0 True
633 Isoflurane C3H2ClF5O 0.0 1.0 184.49 2.35 9.23 2.0 5.0 True
634 Ethotoin C11H12N2O2 1.0 2.0 204.23 1.3 49.41 2.0 4.0 True
635 Tretinoin C20H28O2 1.0 1.0 300.44 5.6 37.3 5.0 5.0 False
636 Hexachlorophene C13H6Cl6O2 2.0 2.0 406.91 6.61 40.46 2.0 5.0 False
637 Dolasetron C19H20N2O3 1.0 4.0 324.38 2.52 62.4 2.0 4.0 True
638 Clopidogrel C16H16ClNO2S 0.0 4.0 321.83 3.67 29.54 3.0 4.0 True
639 Tetracycline C22H24N2O8 6.0 9.0 444.44 -0.21 181.62 2.0 4.0 False
640 Meropenem C17H25N3O5S 3.0 6.0 383.47 -0.31 110.18 5.0 4.0 True
641 Potassium chloride ClK 0.0 0.0 74.55 -5.99 0.0 0.0 12.0 True
642 Irinotecan C33H38N4O6 1.0 9.0 586.69 4.09 114.2 4.0 4.0 False
643 Methimazole C4H6N2S 1.0 2.0 114.17 1.08 20.72 0.0 5.0 True
644 Mometasone C22H28Cl2O4 2.0 4.0 427.37 3.41 74.6 2.0 4.0 True
645 Metyrosine C10H13NO3 3.0 3.0 195.22 0.74 83.55 3.0 5.0 True
646 Clavulanic acid C8H9NO5 2.0 4.0 199.16 -1.1 87.07 2.0 4.0 True
647 Benzquinamide C22H32N2O5 0.0 6.0 404.51 2.42 68.31 6.0 4.0 True
648 Olopatadine C21H23NO3 1.0 3.0 337.42 3.59 49.77 5.0 5.0 True
649 Hydrocortamate C27H41NO6 2.0 7.0 475.63 2.67 104.14 7.0 4.0 True
650 Alprostadil C20H34O5 3.0 4.0 354.49 3.48 94.83 13.0 4.0 False
651 Clidinium C22H26NO3 1.0 3.0 352.45 2.7 46.53 4.0 4.0 True
652 Malathion C10H19O6PS2 0.0 8.0 330.36 2.12 71.06 9.0 3.0 True
653 Etoposide C29H32O13 3.0 13.0 588.56 1.34 160.83 5.0 4.0 False
654 Hydroflumethiazide C8H8F3N3O4S2 3.0 5.0 331.3 0.01 118.36 1.0 4.0 True
655 Tirofiban C22H36N2O5S 3.0 5.0 440.61 2.95 104.73 14.0 4.0 False
656 Oxcarbazepine C15H12N2O2 1.0 2.0 252.27 2.64 63.4 0.0 4.0 True
657 Propiomazine C20H24N2OS 0.0 4.0 340.49 4.83 23.55 5.0 4.0 True
658 Roxithromycin C41H76N2O15 5.0 17.0 837.06 2.21 216.89 13.0 4.0 False
659 Nalidixic acid C12H12N2O3 1.0 4.0 232.24 1.42 72.19 2.0 4.0 True
660 Phenelzine C8H12N2 2.0 2.0 136.2 0.69 38.05 3.0 5.0 True
661 Propantheline C23H30NO3 0.0 3.0 368.5 4.73 35.53 6.0 4.0 True
662 Estradiol C18H24O2 2.0 2.0 272.39 3.61 40.46 0.0 5.0 True
663 Mefenamic acid C15H15NO2 2.0 2.0 241.29 3.75 49.33 3.0 5.0 True
664 Marimastat C15H29N3O5 5.0 5.0 331.41 -0.21 127.76 7.0 4.0 True
665 Acyclovir C8H11N5O3 3.0 7.0 225.21 -1.33 119.05 4.0 4.0 True
666 Naproxen C14H14O3 1.0 2.0 230.26 3.04 46.53 3.0 5.0 True
667 Gadopentetic acid C14H20GdN3O10 2.0 11.0 547.58 -6.69 204.71 16.0 4.0 False
668 Perindopril C19H32N2O5 2.0 5.0 368.47 1.94 95.94 8.0 4.0 True
669 Uracil mustard C8H11Cl2N3O2 2.0 3.0 252.1 0.35 68.96 5.0 4.0 True
670 Tripelennamine C16H21N3 0.0 3.0 255.37 2.65 19.37 6.0 5.0 True
671 Haloprogin C9H4Cl3IO 0.0 1.0 361.39 4.42 9.23 2.0 4.0 True
672 Primidone C12H14N2O2 2.0 2.0 218.26 0.54 58.2 2.0 4.0 True
673 Sulfasalazine C18H14N4O5S 3.0 7.0 398.4 3.7 141.31 6.0 4.0 False
674 Candesartan cilexetil C33H34N6O6 1.0 11.0 610.67 6.32 143.34 10.0 4.0 False
675 Tolazoline C10H12N2 1.0 2.0 160.22 1.23 24.39 2.0 5.0 True
676 Gentamicin C60H123N15O21 24.0 36.0 1390.73 -10.89 627.17 19.0 5.0 False
677 Tazarotene C21H21NO2S 0.0 4.0 351.47 4.43 39.19 2.0 3.0 True
678 Fenoldopam C16H16ClNO3 4.0 4.0 305.76 2.73 72.72 1.0 5.0 True
679 Halazepam C17H12ClF3N2O 0.0 2.0 352.74 4.09 32.67 2.0 5.0 True
680 Alfentanil C21H32N6O3 0.0 8.0 416.53 1.38 85.49 9.0 4.0 True
681 Colistin C52H98N16O13 18.0 18.0 1155.45 -5.83 490.66 28.0 4.0 False
682 Dicyclomine C19H35NO2 0.0 3.0 309.49 4.4 29.54 7.0 4.0 True
683 Minaprine C17H22N4O 1.0 5.0 298.39 2.2 50.28 5.0 5.0 True
684 Pentoxifylline C13H18N4O3 0.0 7.0 278.31 0.19 78.89 5.0 4.0 True
685 Proparacaine C16H26N2O3 1.0 5.0 294.4 2.56 64.79 9.0 4.0 True
686 Indapamide C16H16ClN3O3S 2.0 4.0 365.84 2.08 92.5 3.0 4.0 True
687 Tropicamide C17H20N2O2 1.0 3.0 284.36 2.21 53.43 6.0 4.0 True
688 Biperiden C21H29NO 1.0 2.0 311.47 3.96 23.47 5.0 5.0 True
689 Ribavirin C8H12N4O5 4.0 8.0 244.21 -3.01 143.72 3.0 4.0 False
690 Phenylbutazone C19H20N2O2 0.0 2.0 308.38 3.79 40.62 5.0 4.0 True
691 Fentanyl C22H28N2O 0.0 2.0 336.48 4.14 23.55 6.0 4.0 True
692 Meloxicam C14H13N3O4S2 2.0 6.0 351.41 1.95 99.6 2.0 4.0 True
693 Sodium lauryl sulfate C12H25NaO4S 0.0 4.0 288.38 0.39 66.43 12.0 4.0 False
694 Orciprenaline C11H17NO3 4.0 4.0 211.26 1.13 72.72 4.0 5.0 True
695 Rosoxacin C17H14N2O3 1.0 4.0 294.31 2.78 72.19 3.0 4.0 True
696 Propofol C12H18O 1.0 1.0 178.27 3.64 20.23 2.0 5.0 True
697 Acetazolamide C4H6N4O3S2 2.0 6.0 222.25 -0.86 115.04 2.0 4.0 True
698 Tadalafil C22H19N3O4 1.0 4.0 389.41 2.21 74.87 1.0 4.0 True
699 Carprofen C15H12ClNO2 2.0 1.0 273.72 4.16 53.09 2.0 5.0 True
700 Disulfiram C10H20N2S4 0.0 4.0 296.55 3.62 6.48 4.0 4.0 True
701 Ethynodiol diacetate C24H32O4 0.0 4.0 384.52 4.43 52.6 2.0 4.0 True
702 Enprofylline C8H10N4O2 2.0 4.0 194.19 -0.18 83.54 2.0 4.0 True
703 Levomenthol C10H20O 1.0 1.0 156.27 2.44 20.23 1.0 5.0 True
704 Natamycin C33H47NO13 7.0 13.0 665.73 0.12 230.99 3.0 4.0 False
705 Cinoxacin C12H10N2O5 1.0 6.0 262.22 0.84 90.65 2.0 4.0 True
706 Fosfomycin C3H7O4P 2.0 2.0 138.06 -0.09 70.06 1.0 5.0 True
707 Diazepam C16H13ClN2O 0.0 2.0 284.75 3.15 32.67 1.0 5.0 True
708 Phenmetrazine C11H15NO 1.0 2.0 177.25 1.74 21.26 1.0 5.0 True
709 Trifluoperazine C21H24F3N3S 0.0 4.0 407.51 4.95 9.72 4.0 5.0 True
710 Phensuximide C11H11NO2 0.0 2.0 189.21 1.16 37.38 1.0 4.0 True
711 Cefaclor C15H14ClN3O4S 3.0 5.0 367.81 0.62 112.73 4.0 4.0 True
712 Mifepristone C29H35NO2 1.0 3.0 429.6 5.41 40.54 2.0 3.0 False
713 Brompheniramine C16H19BrN2 0.0 2.0 319.25 3.93 16.13 5.0 5.0 True
714 Loperamide C29H33ClN2O2 1.0 3.0 477.05 5.09 43.78 7.0 4.0 False
715 Progabide C17H16ClFN2O2 3.0 3.0 334.78 4.34 76.67 6.0 4.0 True
716 Clocortolone C22H28ClFO4 2.0 4.0 410.91 3.0 74.6 2.0 4.0 True
717 Tolazamide C14H21N3O3S 2.0 4.0 311.41 1.77 78.51 3.0 4.0 True
718 Dobutamine C18H23NO3 4.0 4.0 301.39 2.96 72.72 7.0 5.0 True
719 Oxazepam C15H11ClN2O2 2.0 3.0 286.72 2.45 61.69 1.0 5.0 True
720 Donepezil C24H29NO3 0.0 4.0 379.5 4.36 38.77 6.0 4.0 True
721 Nalbuphine C21H27NO4 3.0 5.0 357.45 1.71 73.16 2.0 5.0 True
722 Clofazimine C27H22Cl2N4 1.0 4.0 473.41 7.49 42.21 4.0 5.0 False
723 Flurandrenolide C24H33FO6 2.0 6.0 436.52 2.5 93.06 2.0 4.0 True
724 Cysteamine C2H7NS 2.0 2.0 77.15 -0.13 26.02 1.0 5.0 True
725 Levamisole C11H12N2S 0.0 3.0 204.3 2.15 15.6 1.0 5.0 True
726 Methylphenobarbital C13H14N2O3 1.0 3.0 246.27 1.04 66.48 2.0 4.0 True
727 Perphenazine C21H26ClN3OS 1.0 5.0 403.98 3.94 29.95 6.0 5.0 True
728 Dacarbazine C6H10N6O 2.0 4.0 182.19 0.07 99.73 3.0 5.0 True
729 Pseudoephedrine C10H15NO 2.0 2.0 165.24 1.33 32.26 3.0 5.0 True
730 Temozolomide C6H6N6O2 1.0 7.0 194.15 -2.08 108.17 1.0 5.0 True
731 Levorphanol C17H23NO 1.0 2.0 257.38 3.08 23.47 0.0 5.0 True
732 Aminolevulinic acid C5H9NO3 2.0 3.0 131.13 -0.62 80.39 4.0 4.0 True
733 Chlorphenesin C9H11ClO3 2.0 3.0 202.64 1.07 49.69 4.0 5.0 True
734 Terbinafine C21H25N 0.0 1.0 291.44 4.88 3.24 4.0 4.0 True
735 Drostanolone C20H32O2 1.0 2.0 304.47 4.21 37.3 0.0 4.0 True
736 Penicillamine C5H11NO2S 3.0 3.0 149.22 0.11 63.32 2.0 5.0 True
737 Prednisolone C21H28O5 3.0 5.0 360.45 1.56 94.83 2.0 4.0 True
738 Diflunisal C13H8F2O3 2.0 2.0 250.2 3.04 57.53 2.0 4.0 True
739 Vardenafil C23H32N6O4S 1.0 8.0 488.61 2.07 112.9 8.0 4.0 True
740 Ranitidine C13H22N4O3S 2.0 7.0 314.41 1.46 83.58 10.0 5.0 False
741 Tacrolimus C44H69NO12 3.0 12.0 804.03 4.64 178.36 7.0 4.0 False
742 Benzphetamine C17H21N 0.0 1.0 239.36 3.75 3.24 5.0 5.0 True
743 Alprenolol C15H23NO2 2.0 3.0 249.35 2.15 41.49 8.0 5.0 True
744 Ritodrine C17H21NO3 4.0 4.0 287.36 2.35 72.72 6.0 5.0 True
745 Benzonatate C30H53NO11 1.0 12.0 603.75 2.83 121.4 32.0 4.0 False
746 Dorzolamide C10H16N2O4S3 2.0 6.0 324.45 0.61 106.33 3.0 4.0 True
747 Suprofen C14H12O3S 1.0 3.0 260.31 3.17 54.37 4.0 4.0 True
748 Terbutaline C12H19NO3 4.0 4.0 225.29 1.52 72.72 3.0 5.0 True
749 Conivaptan C32H26N4O2 2.0 3.0 498.59 6.51 78.09 4.0 4.0 False
750 Loteprednol etabonate C24H31ClO7 1.0 7.0 466.96 3.92 99.13 4.0 4.0 True
751 Guaifenesin C10H14O4 2.0 4.0 198.22 0.43 58.92 5.0 5.0 True
752 Flupentixol C23H25F3N2OS 1.0 4.0 434.53 4.6 26.71 5.0 5.0 True
753 Eprosartan C23H24N2O4S 2.0 5.0 424.52 4.74 92.42 10.0 5.0 False
754 Sirolimus C51H79NO13 3.0 13.0 914.19 6.18 195.43 6.0 4.0 False
755 Chlorhexidine C22H30Cl2N10 10.0 4.0 505.46 4.18 167.58 9.0 4.0 False
756 Emtricitabine C8H10FN3O3S 2.0 7.0 247.25 -0.46 90.37 2.0 4.0 True
757 Chlorothiazide C7H6ClN3O4S2 2.0 5.0 295.73 0.13 118.69 1.0 4.0 True
758 Quinapril C25H30N2O5 2.0 5.0 438.52 2.57 95.94 9.0 4.0 True
759 Clomifene C26H28ClNO 0.0 2.0 405.97 6.56 12.47 9.0 5.0 False
760 Isosorbide dinitrate C6H8N2O8 0.0 8.0 236.14 -1.06 123.2 4.0 5.0 True
761 Risedronic acid C7H11NO7P2 5.0 4.0 283.11 -0.37 148.18 4.0 5.0 False
762 Pemirolast C10H8N6O 1.0 6.0 228.22 0.18 88.83 1.0 4.0 True
763 Omapatrilat C19H24N2O4S2 3.0 5.0 408.55 1.94 86.71 5.0 4.0 True
764 Bumetanide C17H20N2O5S 3.0 5.0 364.42 3.04 118.72 8.0 4.0 True
765 Mechlorethamine C5H11Cl2N 0.0 1.0 156.06 1.4 3.24 4.0 5.0 True
766 Granisetron C18H24N4O 1.0 4.0 312.42 2.32 50.16 2.0 4.0 True
767 Dienestrol C18H18O2 2.0 2.0 266.34 4.6 40.46 3.0 5.0 True
768 Sulfapyridine C11H11N3O2S 2.0 4.0 249.29 1.46 85.08 3.0 4.0 True
769 Oxybuprocaine C17H28N2O3 1.0 5.0 308.42 2.95 64.79 10.0 4.0 False
770 Testolactone C19H24O3 0.0 3.0 300.4 3.59 43.37 0.0 4.0 True
771 Rimexolone C24H34O3 1.0 3.0 370.53 4.5 54.37 2.0 4.0 True
772 Triazolam C17H12Cl2N4 0.0 4.0 343.22 4.23 43.07 1.0 5.0 True
773 Ethanol C2H6O 1.0 1.0 46.07 -0.0 20.23 0.0 7.0 True
774 Remifentanil C20H28N2O5 0.0 6.0 376.45 2.0 76.15 7.0 4.0 True
775 Didanosine C10H12N4O3 2.0 6.0 236.23 -0.21 93.03 2.0 5.0 True
776 Bitolterol C28H31NO5 2.0 6.0 461.56 5.16 84.86 7.0 4.0 False
777 Methdilazine C18H20N2S 0.0 3.0 296.44 4.24 6.48 2.0 5.0 True
778 Etacrynic acid C13H12Cl2O4 1.0 3.0 303.14 3.61 63.6 6.0 4.0 True
779 Ondansetron C18H19N3O 0.0 4.0 293.37 3.13 39.82 2.0 4.0 True
780 Bimatoprost C25H37NO4 4.0 4.0 415.57 3.15 89.79 12.0 4.0 False
781 Tiagabine C20H25NO2S2 1.0 4.0 375.56 5.04 40.54 6.0 5.0 False
782 Cocaine C17H21NO4 0.0 5.0 303.36 1.87 55.84 3.0 4.0 True
783 Quinidine C20H24N2O2 1.0 4.0 324.42 3.17 45.59 4.0 5.0 True
784 Zonisamide C8H8N2O3S 1.0 4.0 212.23 0.62 86.19 2.0 4.0 True
785 Paricalcitol C27H44O3 3.0 3.0 416.65 5.56 60.69 5.0 5.0 False
786 Tinidazole C8H13N3O4S 0.0 6.0 247.28 0.53 95.1 5.0 4.0 True
787 Repaglinide C27H36N2O4 2.0 4.0 452.6 5.22 78.87 10.0 4.0 False
788 Anileridine C22H28N2O2 1.0 4.0 352.48 3.41 55.56 6.0 4.0 True
789 Phenformin C10H15N5 5.0 2.0 205.26 0.24 97.78 3.0 4.0 True
790 Amantadine C10H17N 1.0 1.0 151.25 1.91 26.02 0.0 5.0 True
791 Metronidazole C6H9N3O3 1.0 5.0 171.16 0.09 81.19 3.0 5.0 True
792 Dinoprostone C20H32O5 3.0 4.0 352.47 3.25 94.83 12.0 4.0 False
793 Almotriptan C17H25N3O2S 1.0 3.0 335.47 2.2 56.41 6.0 4.0 True
794 Spectinomycin C14H24N2O7 5.0 9.0 332.35 -2.93 129.51 2.0 4.0 True
795 Ketotifen C19H19NOS 0.0 3.0 309.43 4.01 20.31 0.0 4.0 True
796 Buprenorphine C29H41NO4 2.0 5.0 467.65 4.41 62.16 4.0 5.0 True
797 Levosimendan C14H12N6O 2.0 6.0 280.29 1.36 113.43 3.0 4.0 True
798 Ceforanide C20H21N7O6S2 4.0 11.0 519.57 -0.71 193.63 10.0 4.0 False
799 Cyclobenzaprine C20H21N 0.0 1.0 275.4 4.55 3.24 3.0 5.0 True
800 Phenoxybenzamine C18H22ClNO 0.0 2.0 303.83 4.19 12.47 8.0 5.0 True
801 Etretinate C23H30O3 0.0 3.0 354.49 5.65 35.53 7.0 4.0 False
802 Famotidine C8H15N7O2S3 4.0 6.0 337.46 -0.77 175.83 7.0 4.0 False
803 Azacitidine C8H12N4O5 4.0 9.0 244.21 -3.17 143.72 2.0 4.0 False
804 Misoprostol C22H38O5 2.0 5.0 382.54 3.95 83.83 13.0 4.0 False
805 Metacycline C22H22N2O8 6.0 9.0 442.42 -0.44 181.62 2.0 4.0 False
806 Tipranavir C31H33F3N2O5S 2.0 6.0 602.68 7.33 105.59 11.0 4.0 False
807 Mesoridazine C21H26N2OS2 0.0 4.0 386.59 4.9 23.55 4.0 5.0 True
808 Maprotiline C20H23N 1.0 1.0 277.41 4.21 12.03 4.0 5.0 True
809 Oxymetazoline C16H24N2O 2.0 3.0 260.38 2.85 44.62 2.0 5.0 True
810 Salicylic acid C7H6O3 2.0 2.0 138.12 1.09 57.53 1.0 4.0 True
811 Diethylpropion C13H19NO 0.0 2.0 205.3 2.6 20.31 5.0 4.0 True
812 Salmeterol C25H37NO4 4.0 5.0 415.57 4.11 81.95 16.0 5.0 False
813 Meclofenamic acid C14H11Cl2NO2 2.0 2.0 296.15 4.74 49.33 3.0 5.0 True
814 Methantheline C21H26NO3 0.0 3.0 340.44 3.95 35.53 6.0 4.0 True
815 Hexafluronium C36H42N2 0.0 0.0 502.75 8.24 0.0 9.0 5.0 False
816 Cycrimine C19H29NO 1.0 2.0 287.45 3.94 23.47 5.0 5.0 True
817 Zalcitabine C9H13N3O3 2.0 6.0 211.22 -0.5 90.37 2.0 4.0 True
818 Demecarium C32H52N4O4 0.0 4.0 556.79 6.76 59.08 15.0 4.0 False
819 Acetylsalicylic acid C9H8O4 1.0 3.0 180.16 1.31 63.6 2.0 4.0 True
820 Phenprocoumon C18H16O3 1.0 3.0 280.32 4.04 50.44 3.0 5.0 True
821 Fulvestrant C32H47F5O3S 2.0 3.0 606.78 8.68 57.53 14.0 4.0 False
822 Mezlocillin C21H25N5O8S2 3.0 8.0 539.59 -0.23 173.5 6.0 4.0 False
823 Felbamate C11H14N2O4 2.0 4.0 238.24 0.96 104.64 5.0 4.0 True
824 Fexofenadine C32H39NO4 3.0 4.0 501.67 5.51 81.0 10.0 5.0 False
825 Isoniazid C6H7N3O 2.0 3.0 137.14 -0.31 68.01 1.0 4.0 True
826 Naratriptan C17H25N3O2S 2.0 3.0 335.47 2.07 65.2 5.0 4.0 True
827 Rizatriptan C15H19N5 1.0 4.0 269.35 1.91 49.74 5.0 5.0 True
828 Dirithromycin C42H78N2O14 5.0 16.0 835.09 2.2 196.33 12.0 4.0 False
829 Netilmicin C21H41N5O7 8.0 12.0 475.59 -3.2 199.73 8.0 5.0 False
830 Hydrocodone C18H21NO3 0.0 4.0 299.37 1.93 38.77 1.0 5.0 True
831 Norgestimate C23H31NO3 1.0 4.0 369.51 4.71 58.89 2.0 4.0 True
832 Methylprednisolone C22H30O5 3.0 5.0 374.48 1.8 94.83 2.0 4.0 True
833 Pindolol C14H20N2O2 3.0 3.0 248.33 1.91 57.28 6.0 5.0 True
834 Mepivacaine C15H22N2O 1.0 2.0 246.35 2.73 32.34 2.0 4.0 True
835 Zaleplon C17H15N5O 0.0 5.0 305.34 2.64 74.29 3.0 5.0 True
836 Bromfenac C15H12BrNO3 2.0 3.0 334.17 2.89 80.39 4.0 4.0 True
837 Apraclonidine C9H10Cl2N4 3.0 4.0 245.11 1.95 62.44 1.0 5.0 True
838 Telmisartan C33H30N4O2 1.0 5.0 514.63 7.26 72.94 7.0 5.0 False
839 Desloratadine C19H19ClN2 1.0 2.0 310.83 4.02 24.92 0.0 5.0 True
840 Methyldopa C10H13NO4 4.0 4.0 211.22 0.44 103.78 3.0 5.0 True
841 Alosetron C17H18N4O 1.0 3.0 294.36 2.41 53.92 2.0 4.0 True
842 Dactinomycin C62H86N12O16 5.0 18.0 1255.44 0.73 359.98 8.0 4.0 False
843 Selenium Sulfide S2Se 0.0 2.0 143.09 0.92 0.0 0.0 9.0 True
844 Azelastine C22H24ClN3O 0.0 4.0 381.91 4.3 38.13 3.0 5.0 True
845 Ezetimibe C24H21F2NO3 2.0 3.0 409.43 4.89 60.77 6.0 4.0 True
846 Edetic acid C10H16N2O8 4.0 6.0 292.24 -2.07 155.68 11.0 4.0 False
847 Dipyridamole C24H40N8O4 4.0 12.0 504.64 -0.02 145.44 12.0 5.0 False
848 Telithromycin C43H65N5O10 1.0 14.0 812.02 4.93 171.85 11.0 4.0 False
849 Ethinylestradiol C20H24O2 2.0 2.0 296.41 3.61 40.46 0.0 4.0 True
850 Lomefloxacin C17H19F2N3O3 2.0 5.0 351.35 1.8 74.57 3.0 4.0 True
851 Cyclopentolate C17H25NO3 1.0 4.0 291.39 2.18 49.77 6.0 4.0 True
852 Ramelteon C16H21NO2 1.0 2.0 259.35 2.57 38.33 4.0 4.0 True
853 Physostigmine C15H21N3O2 1.0 4.0 275.35 1.77 44.81 1.0 4.0 True
854 Isotretinoin C20H28O2 1.0 1.0 300.44 5.6 37.3 5.0 5.0 False
855 Formoterol C19H24N2O4 4.0 5.0 344.41 2.22 90.82 9.0 5.0 True
856 Nandrolone phenpropionate C27H34O3 0.0 3.0 406.57 5.67 43.37 4.0 4.0 False
857 Dimenhydrinate C24H28ClN5O3 1.0 7.0 469.97 2.97 85.15 6.0 4.0 True
858 Glycopyrronium C19H28NO3 1.0 3.0 318.44 2.46 46.53 4.0 4.0 True
859 Cytarabine C9H13N3O5 4.0 8.0 243.22 -2.56 130.83 2.0 4.0 True
860 Dopamine C8H11NO2 3.0 3.0 153.18 0.6 66.48 2.0 5.0 True
861 Rivastigmine C14H22N2O2 0.0 3.0 250.34 2.76 32.78 4.0 4.0 True
862 Exemestane C20H24O2 0.0 2.0 296.41 4.03 34.14 0.0 4.0 True
863 Oxaprozin C18H15NO3 1.0 3.0 293.32 4.03 63.33 5.0 4.0 True
864 Methyl aminolevulinate C6H11NO3 1.0 4.0 145.16 -0.53 69.39 4.0 4.0 True
865 Azathioprine C9H7N7O2S 1.0 8.0 277.27 1.15 115.42 3.0 5.0 True
866 Auranofin C20H34AuO9PS 0.0 10.0 678.49 2.79 114.43 10.0 5.0 False
867 Gabapentin C9H17NO2 2.0 2.0 171.24 1.37 63.32 3.0 5.0 True
868 Doxorubicin C27H29NO11 6.0 12.0 543.53 0.0 206.07 5.0 4.0 False
869 Frovatriptan C14H17N3O 3.0 2.0 243.31 1.34 70.91 2.0 5.0 True
870 Hydrochlorothiazide C7H8ClN3O4S2 3.0 5.0 297.75 -0.35 118.36 1.0 4.0 True
871 Cyclacillin C15H23N3O4S 3.0 5.0 341.43 0.28 112.73 3.0 4.0 True
872 Salbutamol C13H21NO3 4.0 4.0 239.31 1.31 72.72 4.0 5.0 True
873 Levobupivacaine C18H28N2O 1.0 2.0 288.44 3.9 32.34 5.0 4.0 True
874 Cromoglicic acid C23H16O11 3.0 9.0 468.37 2.11 173.71 8.0 4.0 False
875 Ganciclovir C9H13N5O4 4.0 8.0 255.23 -1.97 139.28 5.0 4.0 True
876 Hydroxyurea CH4N2O2 3.0 2.0 76.05 -0.96 75.35 0.0 4.0 True
877 Letrozole C17H11N5 0.0 5.0 285.31 2.66 78.29 3.0 5.0 True
878 Tioconazole C16H13Cl3N2OS 0.0 4.0 387.72 5.86 27.05 6.0 5.0 False
879 Busulfan C6H14O6S2 0.0 6.0 246.31 -0.28 86.74 7.0 4.0 True
880 Ketoprofen C16H14O3 1.0 2.0 254.28 3.11 54.37 4.0 4.0 True
881 Edrophonium C10H16NO 1.0 1.0 166.24 1.98 20.23 2.0 5.0 True
882 Metyrapone C14H14N2O 0.0 3.0 226.28 2.64 42.85 3.0 4.0 True
883 Cinacalcet C22H22F3N 1.0 1.0 357.42 6.14 12.03 6.0 5.0 False
884 Clobetasol propionate C25H32ClFO5 1.0 5.0 466.98 4.1 80.67 4.0 4.0 True
885 Balsalazide C17H15N3O6 4.0 6.0 357.32 2.71 148.65 7.0 4.0 False
886 Sulfamethoxazole C10H11N3O3S 2.0 5.0 253.28 1.37 98.22 3.0 4.0 True
887 Glyburide C23H28ClN3O5S 3.0 5.0 494.01 3.64 113.6 8.0 4.0 True
888 Minocycline C23H27N3O7 5.0 9.0 457.48 0.19 164.63 3.0 4.0 False
889 Guanfacine C9H9Cl2N3O 3.0 2.0 246.1 1.55 78.97 2.0 3.0 True
890 Bethanechol C7H17N2O2 1.0 2.0 161.22 0.18 52.32 3.0 5.0 True
891 Isosorbide mononitrate C6H9NO6 1.0 6.0 191.14 -1.28 91.06 2.0 5.0 True
892 Trichlormethiazide C8H8Cl3N3O4S2 3.0 5.0 380.66 0.82 118.36 2.0 4.0 True
893 Phylloquinone C31H46O2 0.0 2.0 450.71 9.16 34.14 14.0 4.0 False
894 Felodipine C18H19Cl2NO4 1.0 5.0 384.26 3.96 64.63 4.0 4.0 True
895 Mycophenolic acid C17H20O6 2.0 5.0 320.34 2.73 93.06 6.0 4.0 True
896 Amlexanox C16H14N2O4 2.0 5.0 298.3 2.75 106.42 2.0 5.0 True
897 Ketoconazole C26H28Cl2N4O4 0.0 7.0 531.44 4.21 69.06 7.0 4.0 False
898 Methoxyflurane C3H4Cl2F2O 0.0 1.0 164.97 2.03 9.23 2.0 5.0 True
899 Irbesartan C25H28N6O 1.0 5.0 428.54 4.78 87.13 7.0 4.0 True
900 Topotecan C23H23N3O5 2.0 8.0 421.45 1.85 104.89 3.0 4.0 True
901 Ethinamate C9H13NO2 1.0 2.0 167.21 1.42 52.32 1.0 3.0 True
902 Probenecid C13H19NO4S 1.0 3.0 285.37 2.2 74.68 7.0 4.0 True
903 Mercaptopurine C5H4N4S 2.0 3.0 152.18 1.02 57.36 0.0 5.0 True
904 Cerulenin C12H17NO3 1.0 3.0 223.27 1.11 72.69 7.0 4.0 True
905 Procainamide C13H21N3O 2.0 3.0 235.33 1.34 58.36 6.0 4.0 True
906 Tolterodine C22H31NO 1.0 2.0 325.5 5.34 23.47 7.0 5.0 False
907 Selegiline C13H17N 0.0 1.0 187.29 2.18 3.24 4.0 4.0 True
908 Carphenazine C24H31N3O2S 1.0 6.0 425.6 3.88 47.02 8.0 4.0 True
909 Fenofibrate C20H21ClO4 0.0 4.0 360.84 4.68 52.6 6.0 4.0 True
910 Thalidomide C13H10N2O4 1.0 4.0 258.23 0.09 83.55 1.0 4.0 True
911 Melphalan C13H18Cl2N2O2 2.0 3.0 305.2 1.93 66.56 8.0 5.0 True
912 Memantine C12H21N 1.0 1.0 179.31 2.69 26.02 0.0 5.0 True
913 Gatifloxacin C19H22FN3O4 2.0 6.0 375.4 1.98 83.8 4.0 4.0 True
914 Rifampicin C43H58N4O12 6.0 15.0 822.95 4.34 220.15 4.0 4.0 False
915 Lubiprostone C20H32F2O5 2.0 4.0 390.47 4.31 83.83 11.0 4.0 False
916 Fluocinonide C26H32F2O7 1.0 7.0 494.53 2.94 99.13 3.0 4.0 True
917 Abacavir C14H18N6O 3.0 7.0 286.34 1.09 101.88 4.0 5.0 True
918 Ibuprofen C13H18O2 1.0 1.0 206.28 3.07 37.3 4.0 5.0 True
919 Novobiocin C31H36N2O11 5.0 11.0 612.63 3.63 200.01 8.0 4.0 False
920 Benzylpenicillin C16H18N2O4S 2.0 4.0 334.4 0.86 86.71 4.0 4.0 True
921 Nitrendipine C18H20N2O6 1.0 7.0 360.37 2.57 107.77 5.0 4.0 True
922 Mimosine C8H10N2O4 3.0 5.0 198.18 -1.03 105.55 3.0 4.0 True
923 Tocainide C11H16N2O 2.0 2.0 192.26 1.59 55.12 2.0 4.0 True
924 Echothiophate C9H23NO3PS 0.0 4.0 256.33 2.61 35.53 8.0 4.0 True
925 Praziquantel C19H24N2O2 0.0 2.0 312.41 2.53 40.62 1.0 4.0 True
926 Norfloxacin C16H18FN3O3 2.0 5.0 319.34 1.27 74.57 3.0 4.0 True
927 Amoxicillin C16H19N3O5S 4.0 6.0 365.41 0.02 132.96 4.0 4.0 True
928 Azlocillin C20H23N5O6S 4.0 6.0 461.5 0.09 148.15 5.0 4.0 False
929 Oxybutynin C22H31NO3 1.0 4.0 357.49 3.34 49.77 7.0 3.0 True
930 Acetophenazine C23H29N3O2S 1.0 6.0 411.57 3.49 47.02 7.0 4.0 True
931 Isoprenaline C11H17NO3 4.0 4.0 211.26 1.13 72.72 4.0 5.0 True
932 Melatonin C13H16N2O2 2.0 2.0 232.28 1.86 54.12 4.0 5.0 True
933 Cefditoren C19H18N6O5S3 3.0 11.0 506.59 1.29 160.1 7.0 4.0 False
934 Glipizide C21H27N5O4S 3.0 6.0 445.55 2.08 130.15 7.0 4.0 True
935 Clonazepam C15H10ClN3O3 1.0 4.0 315.72 3.04 84.6 2.0 4.0 True
936 Promethazine C17H20N2S 0.0 3.0 284.43 4.24 6.48 3.0 5.0 True
937 Dihydrotachysterol C28H46O 1.0 1.0 398.68 7.72 20.23 5.0 5.0 False
938 Mequitazine C20H22N2S 0.0 3.0 322.48 4.63 6.48 2.0 5.0 True
939 Atazanavir C38H52N6O7 5.0 9.0 704.87 4.21 171.22 14.0 4.0 False
940 Fludarabine C10H12FN5O4 4.0 9.0 285.24 -1.84 139.54 2.0 5.0 True
941 Perhexiline C19H35N 1.0 1.0 277.5 5.3 12.03 4.0 5.0 False
942 Diphenhydramine C17H21NO 0.0 2.0 255.36 3.35 12.47 6.0 5.0 True
943 Atorvastatin C33H35FN2O5 4.0 5.0 558.65 6.31 111.79 12.0 4.0 False
944 Etidronic acid C2H8O7P2 5.0 3.0 206.03 -0.99 135.29 2.0 5.0 True
945 Deslanoside C47H74O19 9.0 19.0 943.09 0.04 282.21 10.0 4.0 False
946 Tegaserod C16H23N5O 4.0 3.0 301.39 2.81 85.29 7.0 4.0 True
947 Vigabatrin C6H11NO2 2.0 2.0 129.16 0.36 63.32 4.0 5.0 True
948 Diphenoxylate C30H32N2O2 0.0 4.0 452.6 5.48 53.33 8.0 4.0 False
949 Streptomycin C21H39N7O12 14.0 15.0 581.58 -7.74 331.43 9.0 5.0 False
950 Orlistat C29H53NO5 1.0 5.0 495.75 6.88 81.7 23.0 4.0 False
951 Emedastine C17H26N4O 0.0 5.0 302.42 2.21 33.53 5.0 5.0 True
952 Pilocarpine C11H16N2O2 0.0 4.0 208.26 1.16 44.12 3.0 5.0 True
953 Benzocaine C9H11NO2 1.0 3.0 165.19 1.45 52.32 2.0 4.0 True
954 Primaquine C15H21N3O 2.0 4.0 259.35 2.78 60.17 6.0 5.0 True
955 Iloprost C22H32O4 3.0 3.0 360.49 3.54 77.76 8.0 4.0 True
956 Deserpidine C32H38N2O8 1.0 9.0 578.66 4.16 108.55 7.0 4.0 False
957 Pentolinium C15H32N2 0.0 0.0 240.43 2.64 0.0 6.0 5.0 True
958 Butenafine C23H27N 0.0 1.0 317.48 5.77 3.24 4.0 5.0 False
959 Ouabain C29H44O12 8.0 12.0 584.66 -1.51 206.6 4.0 4.0 False
960 Dimethyl sulfoxide C2H6OS 0.0 1.0 78.14 -0.01 17.07 0.0 8.0 True
961 Hesperetin C16H14O6 3.0 6.0 302.28 2.52 96.22 2.0 4.0 True
962 Fluvastatin C24H26FNO4 3.0 4.0 411.47 4.63 82.69 8.0 5.0 True
963 Oxamniquine C14H21N3O3 3.0 5.0 279.34 1.81 87.43 5.0 5.0 True
964 Leflunomide C12H9F3N2O2 1.0 3.0 270.21 3.25 55.13 2.0 4.0 True
965 Rosuvastatin C22H28FN3O6S 3.0 7.0 481.55 2.4 140.92 10.0 4.0 False
966 Flucytosine C4H4FN3O 2.0 3.0 129.09 -0.51 71.77 0.0 4.0 True
967 Pimozide C28H29F2N3O 1.0 3.0 461.56 5.86 41.03 7.0 4.0 False
968 Capecitabine C15H22FN3O6 3.0 8.0 359.35 0.76 122.91 6.0 4.0 True
969 Arbutamine C18H23NO4 5.0 5.0 317.39 2.45 92.95 8.0 5.0 True
970 Quinacrine C23H30ClN3O 1.0 4.0 399.97 5.97 37.39 9.0 5.0 False
971 Sertraline C17H17Cl2N 1.0 1.0 306.24 5.18 12.03 2.0 5.0 False
972 Sibutramine C17H26ClN 0.0 1.0 279.86 4.74 3.24 5.0 5.0 True
973 Levocabastine C26H29FN2O2 1.0 3.0 420.53 4.89 64.33 4.0 5.0 True
974 Methyprylon C10H17NO2 1.0 2.0 183.25 1.13 46.17 2.0 4.0 True
975 Trilostane C20H27NO3 2.0 4.0 329.44 3.47 76.78 0.0 5.0 True
976 Miconazole C18H14Cl4N2O 0.0 3.0 416.14 6.45 27.05 6.0 5.0 False
977 Colistimethate C58H105N16O28S5 18.0 33.0 1634.9 -9.77 706.71 44.0 4.0 False
978 Cefuroxime C16H16N4O8S 3.0 9.0 424.39 -0.54 173.76 7.0 4.0 False
979 Papaverine C20H21NO4 0.0 5.0 339.39 3.86 49.81 6.0 5.0 True
980 Chlorpheniramine C16H19ClN2 0.0 2.0 274.8 3.82 16.13 5.0 5.0 True
981 Nifedipine C17H18N2O6 1.0 7.0 346.34 2.18 107.77 4.0 4.0 True
982 Trimethaphan C22H25N2OS 0.0 1.0 365.52 3.66 23.55 4.0 5.0 True
983 Atovaquone C22H19ClO3 1.0 3.0 366.84 5.51 54.37 2.0 4.0 False
984 Amiodarone C25H29I2NO3 0.0 4.0 645.32 6.94 42.68 11.0 4.0 False
985 Diazoxide C8H7ClN2O2S 1.0 3.0 230.68 1.87 58.53 0.0 4.0 True
986 Gliclazide C15H21N3O3S 2.0 4.0 323.42 1.63 78.51 3.0 4.0 True
987 Phenacemide C9H10N2O2 2.0 2.0 178.19 0.42 72.19 2.0 4.0 True
988 Ambenonium C28H42Cl2N4O2 2.0 2.0 537.58 4.64 58.2 14.0 4.0 False
989 Proflavine C13H11N3 2.0 3.0 209.25 2.55 64.93 0.0 5.0 True
990 Tolbutamide C12H18N2O3S 2.0 3.0 270.35 1.78 75.27 5.0 4.0 True
991 Anisindione C16H12O3 0.0 3.0 252.27 2.86 43.37 2.0 4.0 True
992 Dutasteride C27H30F6N2O2 2.0 2.0 528.54 6.58 58.2 2.0 4.0 False
993 Econazole C18H15Cl3N2O 0.0 3.0 381.69 5.8 27.05 6.0 5.0 False
994 Bicalutamide C18H14F4N2O4S 2.0 5.0 430.38 2.88 107.26 5.0 4.0 True
995 Rabeprazole C18H21N3O3S 1.0 5.0 359.45 2.99 77.1 8.0 4.0 True
996 Prednicarbate C27H36O8 1.0 8.0 488.58 3.7 116.2 6.0 4.0 True
997 Proguanil C11H16ClN5 5.0 2.0 253.74 2.21 83.79 2.0 4.0 True
998 Pioglitazone C19H20N2O3S 1.0 5.0 356.45 3.16 68.29 7.0 4.0 True
999 Tiludronic acid C7H9ClO6P2S 4.0 3.0 318.61 2.07 115.06 4.0 4.0 True
1000 Desoxycorticosterone pivalate C26H38O4 0.0 4.0 414.59 5.29 60.44 3.0 4.0 False
1001 Doxacurium C56H78N2O16 0.0 16.0 1035.24 7.71 163.36 27.0 4.0 False
1002 Carvedilol C24H26N2O4 3.0 5.0 406.48 3.74 75.74 10.0 5.0 False
1003 Levofloxacin C18H20FN3O4 1.0 6.0 361.37 1.54 75.01 2.0 4.0 True
1004 Sulfinpyrazone C23H20N2O3S 0.0 3.0 404.49 3.8 57.69 6.0 4.0 True
1005 Cefapirin C17H17N3O6S2 2.0 8.0 423.47 0.48 125.9 7.0 4.0 True
1006 Cefadroxil C16H17N3O5S 4.0 6.0 363.4 0.15 132.96 4.0 4.0 True
1007 Micafungin C56H71N9O23S 16.0 23.0 1270.29 -3.9 510.14 18.0 4.0 False
1008 Doxepin C19H21NO 0.0 2.0 279.38 3.96 12.47 3.0 5.0 True
1009 Amifostine C5H15N2O3PS 4.0 4.0 214.23 -0.25 95.58 7.0 5.0 True
1010 Diclofenamide C6H6Cl2N2O4S2 2.0 4.0 305.16 0.29 120.32 2.0 4.0 True
1011 Sulfoxone C14H16N2O6S3 4.0 6.0 404.49 1.7 132.8 8.0 4.0 True
1012 Diphenylpyraline C19H23NO 0.0 2.0 281.4 3.89 12.47 4.0 5.0 True
1013 Cloxacillin C19H18ClN3O5S 2.0 6.0 435.89 2.55 112.74 4.0 4.0 True
1014 Flavoxate C24H25NO4 0.0 5.0 391.47 4.41 59.75 5.0 4.0 True
1015 Nefazodone C25H32ClN5O2 0.0 7.0 470.02 3.55 55.53 10.0 4.0 False
1016 Cefprozil C18H19N3O5S 4.0 6.0 389.43 0.71 132.96 5.0 4.0 True
1017 Desipramine C18H22N2 1.0 2.0 266.39 3.53 15.27 4.0 5.0 True
1018 Candicidin C59H84N2O18 11.0 19.0 1109.32 3.61 364.22 10.0 4.0 False
1019 Sertaconazole C20H15Cl3N2OS 0.0 4.0 437.78 7.02 27.05 6.0 5.0 False
1020 Thiamylal C12H18N2O2S 2.0 3.0 254.35 1.52 58.2 5.0 3.0 True
1021 Gemifloxacin C18H20FN5O4 2.0 8.0 389.39 0.97 123.04 5.0 4.0 True
1022 Bupropion C13H18ClNO 1.0 2.0 239.75 3.3 29.1 3.0 4.0 True
1023 Trimetrexate C19H23N5O3 3.0 8.0 369.43 2.74 117.54 6.0 5.0 True
1024 Bretylium C11H17BrN 0.0 0.0 243.17 3.05 0.0 3.0 5.0 True
1025 Halothane C2HBrClF3 0.0 0.0 197.38 2.51 0.0 0.0 7.0 True
1026 Dinoprost tromethamine C24H45NO8 8.0 8.0 475.62 0.7 184.7 15.0 5.0 False
1027 Chloroprocaine C13H19ClN2O2 1.0 4.0 270.76 2.42 55.56 6.0 4.0 True
1028 Terazosin C19H25N5O4 1.0 8.0 387.44 1.06 103.04 4.0 4.0 True
1029 Amdinocillin C15H23N3O3S 1.0 4.0 325.43 1.41 73.21 3.0 4.0 True
1030 Calcium chloride CaCl2 0.0 0.0 110.98 -6.37 0.0 0.0 11.0 True
1031 Ofloxacin C18H20FN3O4 1.0 6.0 361.37 1.54 75.01 2.0 4.0 True
1032 Cilostazol C20H27N5O2 1.0 6.0 369.47 3.46 81.93 7.0 5.0 True
1033 Itraconazole C35H38Cl2N8O4 0.0 12.0 705.65 5.58 104.7 11.0 5.0 False
1034 Procarbazine C12H19N3O 3.0 3.0 221.3 1.05 53.16 5.0 4.0 True
1035 Arsenic trioxide As2O3 0.0 3.0 197.84 -1.07 43.37 2.0 5.0 True
1036 Guanethidine C10H22N4 2.0 2.0 198.31 0.53 67.64 3.0 5.0 True
1037 Moclobemide C13H17ClN2O2 1.0 3.0 268.74 1.4 41.57 4.0 4.0 True
1038 Kanamycin C18H36N4O11 11.0 15.0 484.5 -7.29 282.61 6.0 5.0 False
1039 Orphenadrine C18H23NO 0.0 2.0 269.39 3.66 12.47 6.0 5.0 True
1040 Phenobarbital C12H12N2O3 2.0 3.0 232.24 0.7 75.27 2.0 4.0 True
1041 Escitalopram C20H21FN2O 0.0 3.0 324.4 3.81 36.26 5.0 5.0 True
1042 Cyclizine C18H22N2 0.0 2.0 266.39 3.02 6.48 3.0 5.0 True
1043 Idarubicin C26H27NO9 5.0 10.0 497.5 1.02 176.61 3.0 4.0 False
1044 Chlormezanone C11H12ClNO3S 0.0 3.0 273.74 1.62 54.45 1.0 4.0 True
1045 Podofilox C22H22O8 1.0 8.0 414.41 2.41 92.68 4.0 4.0 True
1046 Rescinnamine C35H42N2O9 1.0 10.0 634.73 4.57 117.78 9.0 4.0 False
1047 Ifosfamide C7H15Cl2N2O2P 1.0 2.0 261.09 1.88 41.57 5.0 4.0 True
1048 Propafenone C21H27NO3 2.0 4.0 341.45 3.24 58.56 11.0 4.0 False
1049 Naloxone C19H21NO4 2.0 5.0 327.38 1.3 70.0 2.0 4.0 True
1050 Domperidone C22H24ClN5O2 2.0 5.0 425.92 3.35 78.82 5.0 4.0 True
1051 Fluoxymesterone C20H29FO3 2.0 3.0 336.45 3.33 57.53 0.0 4.0 True
1052 Pergolide C19H26N2S 1.0 2.0 314.5 4.27 19.03 4.0 5.0 True
1053 Iophendylate C19H29IO2 0.0 2.0 416.34 6.08 26.3 11.0 4.0 False
1054 Ciclopirox C12H17NO2 1.0 3.0 207.27 2.44 42.23 1.0 4.0 True
1055 Desflurane C3H2F6O 0.0 1.0 168.04 2.08 9.23 2.0 5.0 True
1056 Clindamycin C18H33ClN2O5S 4.0 7.0 424.99 0.39 102.26 7.0 4.0 True
1057 Dexfenfluramine C12H16F3N 1.0 1.0 231.26 3.25 12.03 4.0 5.0 True
1058 Oxymorphone C17H19NO4 2.0 5.0 301.34 0.75 70.0 0.0 5.0 True
1059 Acebutolol C18H28N2O4 3.0 5.0 336.43 2.37 87.66 10.0 4.0 False
1060 Brinzolamide C12H21N3O5S3 2.0 7.0 383.52 0.09 118.8 7.0 4.0 True
1061 Flecainide C17H20F6N2O3 2.0 4.0 414.35 3.44 59.59 7.0 4.0 True
1062 Estramustine C23H31Cl2NO3 1.0 3.0 440.41 5.18 49.77 5.0 4.0 False
1063 Captopril C9H15NO3S 2.0 3.0 217.29 0.63 57.61 3.0 4.0 True
1064 Zopiclone C17H17ClN6O3 0.0 7.0 388.82 1.57 91.76 2.0 4.0 True
1065 Tubocurarine C37H41N2O6 2.0 7.0 609.74 6.7 80.62 2.0 5.0 False
1066 Bromocriptine C32H40BrN5O5 3.0 6.0 654.61 3.19 118.21 5.0 4.0 False
1067 Rifapentine C47H64N4O12 6.0 15.0 877.04 5.65 220.15 5.0 4.0 False
1068 Levetiracetam C8H14N2O2 1.0 2.0 170.21 -0.13 63.4 3.0 5.0 True
1069 Nadolol C17H27NO4 4.0 5.0 309.41 0.63 81.95 5.0 5.0 True
1070 Mitoxantrone C22H28N4O6 8.0 10.0 444.49 -0.14 163.18 12.0 4.0 False
1071 Flumazenil C15H14FN3O3 0.0 5.0 303.29 1.77 64.43 2.0 4.0 True
1072 Lomustine C9H16ClN3O2 1.0 3.0 233.7 2.25 61.77 4.0 4.0 True
1073 Ridogrel C18H17F3N2O3 1.0 4.0 366.34 4.12 71.78 8.0 4.0 True
1074 Sparfloxacin C19H22F2N4O3 3.0 6.0 392.41 2.08 100.59 3.0 4.0 True
1075 Dezocine C16H23NO 2.0 2.0 245.37 3.11 46.25 0.0 5.0 True
1076 Levobunolol C17H25NO3 2.0 4.0 291.39 2.33 58.56 5.0 5.0 True
1077 Clarithromycin C38H69NO13 4.0 14.0 747.96 2.44 182.91 8.0 4.0 False
1078 Ceftriaxone C18H18N8O7S3 4.0 14.0 554.59 -1.61 214.96 8.0 4.0 False
1079 Fomepizole C4H6N2 1.0 1.0 82.11 0.72 28.68 0.0 5.0 True
1080 Metipranolol C17H27NO4 2.0 5.0 309.41 2.27 67.79 7.0 5.0 True
1081 Estazolam C16H11ClN4 0.0 4.0 294.75 3.27 43.07 1.0 5.0 True
1082 Finasteride C23H36N2O2 2.0 2.0 372.55 3.81 58.2 1.0 4.0 True
1083 Anastrozole C17H19N5 0.0 5.0 293.37 2.93 78.29 4.0 5.0 True
1084 Halofantrine C26H30Cl2F3NO 1.0 2.0 500.43 8.64 23.47 10.0 5.0 False
1085 Dantrolene C14H10N4O5 1.0 6.0 314.26 1.74 118.05 4.0 4.0 True
1086 Rifaximin C43H51N3O11 5.0 13.0 785.89 6.16 198.38 2.0 4.0 False
1087 Ketamine C13H16ClNO 1.0 2.0 237.73 2.9 29.1 2.0 5.0 True
1088 Budesonide C25H34O6 2.0 6.0 430.54 2.72 93.06 4.0 4.0 True
1089 Aminophylline C16H24N10O4 4.0 12.0 420.43 -3.18 197.4 1.0 4.0 False
1090 Quetiapine C21H25N3O2S 1.0 6.0 383.52 2.86 48.3 5.0 5.0 True
1091 Mivacurium C58H80N2O14 0.0 14.0 1029.28 9.03 144.9 28.0 4.0 False
1092 Levacetylmethadol C23H31NO2 0.0 3.0 353.51 4.65 29.54 8.0 5.0 True
1093 Encainide C22H28N2O2 1.0 3.0 352.48 4.36 41.57 6.0 4.0 True
1094 Paclitaxel C47H51NO14 4.0 14.0 853.92 3.74 221.29 10.0 4.0 False
1095 Pemoline C9H8N2O2 1.0 3.0 176.17 0.6 64.68 1.0 4.0 True
1096 Diphenidol C21H27NO 1.0 2.0 309.45 4.19 23.47 6.0 5.0 True
1097 Saquinavir C38H50N6O5 5.0 7.0 670.86 3.09 166.75 12.0 4.0 False
1098 Metoclopramide C14H22ClN3O2 2.0 4.0 299.8 2.0 67.59 7.0 4.0 True
1099 Dexamethasone C22H29FO5 3.0 5.0 392.47 1.9 94.83 2.0 4.0 True
1100 Levodopa C9H11NO4 4.0 4.0 197.19 0.05 103.78 3.0 5.0 True
1101 Sevoflurane C4H3F7O 0.0 1.0 200.05 2.42 9.23 2.0 5.0 True
1102 Bromodiphenhydramine C17H20BrNO 0.0 2.0 334.26 4.12 12.47 6.0 5.0 True
1103 Aripiprazole C23H27Cl2N3O2 1.0 4.0 448.39 4.86 44.81 7.0 4.0 True
1104 Chlorprothixene C18H18ClNS 0.0 2.0 315.87 5.19 3.24 3.0 5.0 False
1105 Epoprostenol C20H32O5 3.0 4.0 352.47 3.41 86.99 10.0 5.0 False
1106 Gemfibrozil C15H22O3 1.0 2.0 250.34 3.57 46.53 6.0 5.0 True
1107 Clomipramine C19H23ClN2 0.0 2.0 314.86 4.53 6.48 4.0 5.0 True
1108 Chloroxine C9H5Cl2NO 1.0 2.0 214.05 3.25 33.12 0.0 5.0 True
1109 Bepridil C24H34N2O 0.0 3.0 366.55 4.83 15.71 10.0 5.0 False
1110 Decamethonium C16H38N2 0.0 0.0 258.49 3.52 0.0 11.0 5.0 False
1111 Alimemazine C18H22N2S 0.0 3.0 298.46 4.49 6.48 4.0 5.0 True
1112 Isocarboxazid C12H13N3O2 2.0 4.0 231.25 1.42 67.16 4.0 4.0 True
1113 Docetaxel C43H53NO14 5.0 14.0 807.89 3.26 224.45 8.0 4.0 False
1114 Iodixanol C35H44I6N6O15 13.0 15.0 1550.19 -1.59 339.09 22.0 4.0 False
1115 Olsalazine C14H10N2O6 4.0 6.0 302.24 2.91 139.78 4.0 4.0 True
1116 Gliquidone C27H33N3O6S 2.0 6.0 527.64 3.52 121.88 7.0 4.0 False
1117 Mitiglinide C19H25NO3 1.0 2.0 315.41 2.97 57.61 5.0 4.0 True
1118 Ergometrine C19H23N3O2 3.0 3.0 325.41 1.53 68.36 3.0 4.0 True
1119 Dasatinib C22H26ClN7O2S 3.0 9.0 488.02 3.31 106.51 7.0 4.0 True
1120 Lisdexamfetamine C15H25N3O 3.0 3.0 263.38 1.19 81.14 8.0 4.0 True
1121 Retapamulin C30H47NO4S 1.0 6.0 517.78 5.25 66.84 5.0 4.0 False
1122 Lapatinib C29H26ClFN4O4S 2.0 8.0 581.07 6.14 106.35 11.0 4.0 False
1123 Desonide C24H32O6 2.0 6.0 416.51 2.33 93.06 2.0 4.0 True
1124 Sitagliptin C16H15F6N5O 1.0 5.0 407.32 2.02 77.04 4.0 4.0 True
1125 Decitabine C8H12N4O4 3.0 8.0 228.21 -2.14 123.49 2.0 4.0 True
1126 Posaconazole C37H42F2N8O4 1.0 12.0 700.79 4.57 115.7 12.0 5.0 False
1127 Darunavir C27H37N3O7S 3.0 8.0 547.67 2.38 140.42 11.0 4.0 False
1128 Telbivudine C10H14N2O5 3.0 6.0 242.23 -1.51 104.55 2.0 4.0 True
1129 Paliperidone C23H27FN4O3 1.0 7.0 426.49 3.08 84.39 4.0 4.0 True
1130 Sunitinib C22H27FN4O2 3.0 3.0 398.48 3.33 77.23 7.0 4.0 True
1131 Varenicline C13H13N3 1.0 3.0 211.27 1.8 37.81 0.0 5.0 True
1132 Arformoterol C19H24N2O4 4.0 5.0 344.41 2.22 90.82 9.0 5.0 True
1133 Hydralazine C8H8N4 2.0 4.0 160.18 0.92 63.83 1.0 5.0 True
1134 Pramlintide C171H267N51O53S2 56.0 59.0 3949.45 -23.83 1690.64 109.0 4.0 False
1135 Nelarabine C11H15N5O5 4.0 10.0 297.27 -1.97 148.77 3.0 5.0 False
1136 Carbetocin C45H69N11O12S 10.0 13.0 988.18 -2.5 362.51 18.0 4.0 False
1137 Lumiracoxib C15H13ClFNO2 2.0 2.0 293.73 4.16 49.33 4.0 5.0 True
1138 Tetracosactide C136H210N40O31S 42.0 39.0 2933.49 -7.96 1158.72 93.0 4.0 False
1139 Fenoterol C17H21NO4 5.0 5.0 303.36 2.06 92.95 6.0 5.0 True
1140 Glisoxepide C20H27N5O5S 3.0 7.0 449.53 1.73 133.64 7.0 4.0 True
1141 Pirbuterol C12H20N2O3 4.0 5.0 240.3 0.7 85.61 4.0 5.0 True
1142 Bismuth subsalicylate C7H5BiO4 1.0 4.0 362.09 0.21 55.76 0.0 4.0 True
1143 Bevantolol C20H27NO4 2.0 5.0 345.44 2.58 59.95 10.0 5.0 False
1144 Glucosamine C6H13NO5 5.0 6.0 179.17 -3.25 116.17 1.0 5.0 True
1145 Practolol C14H22N2O3 3.0 4.0 266.34 1.38 70.59 7.0 5.0 True
1146 Sulfacytine C12H14N4O3S 2.0 6.0 294.34 0.65 107.08 4.0 4.0 True
1147 Sulfadoxine C12H14N4O4S 2.0 7.0 310.34 0.88 116.43 5.0 4.0 True
1148 Rolitetracycline C27H33N3O8 6.0 10.0 527.57 0.47 170.87 4.0 4.0 False
1149 Oxtriphylline C12H21N5O3 1.0 6.0 283.33 -1.73 91.22 2.0 4.0 True
1150 Fosamprenavir C25H36N3O9PS 4.0 8.0 585.62 2.52 177.72 13.0 4.0 False
1151 Fosphenytoin C16H15N2O6P 3.0 4.0 362.28 1.55 116.17 5.0 4.0 True
1152 Josamycin C42H69NO15 3.0 16.0 828.01 3.01 206.05 12.0 4.0 False
1153 Kava C14H16O3 0.0 3.0 232.28 2.66 35.53 3.0 4.0 True
1154 Polythiazide C11H13ClF3N3O4S3 2.0 6.0 439.89 1.66 109.57 4.0 4.0 True
1155 Quinethazone C10H12ClN3O3S 3.0 4.0 289.74 0.88 101.29 2.0 4.0 True
1156 Cefamandole C18H18N6O5S2 3.0 10.0 462.51 -0.23 150.54 7.0 4.0 False
1157 Cefazolin C14H14N8O4S3 2.0 12.0 454.52 -0.64 156.09 7.0 4.0 False
1158 Cefonicid C18H18N6O8S3 4.0 12.0 542.58 -0.92 204.91 9.0 4.0 False
1159 Cefoperazone C25H27N9O8S2 4.0 13.0 645.68 -1.11 220.26 9.0 4.0 False
1160 Cefotetan C17H17N7O8S4 4.0 14.0 575.63 -1.4 219.93 9.0 4.0 False
1161 Cefoxitin C16H17N3O7S2 3.0 8.0 427.46 0.1 148.26 7.0 4.0 False
1162 Ceftizoxime C13H13N5O5S2 3.0 9.0 383.41 -0.56 147.21 5.0 4.0 False
1163 Cefradine C16H19N3O4S 3.0 5.0 349.41 0.35 112.73 4.0 4.0 True
1164 Metocurine C40H48N2O6 0.0 6.0 652.83 7.45 55.38 4.0 5.0 False
1165 Pancuronium C35H60N2O4 0.0 4.0 572.88 6.11 52.6 4.0 5.0 False
1166 Pipecuronium C35H62N4O4 0.0 6.0 602.9 3.63 59.08 4.0 5.0 False
1167 Vecuronium C34H57N2O4 0.0 5.0 557.84 5.97 55.84 4.0 5.0 False
1168 Cilazapril C22H31N3O5 2.0 6.0 417.51 1.6 99.18 8.0 4.0 True
1169 Forasartan C23H28N8 1.0 7.0 416.53 4.25 98.06 10.0 5.0 False
1170 Potassium cation K 0.0 0.0 39.1 -3.0 0.0 0.0 13.0 True
1171 Quinidine barbiturate C32H36N4O5 3.0 7.0 556.66 3.87 120.86 6.0 4.0 False
1172 Saprisartan C25H22BrF3N4O4S 2.0 6.0 611.44 5.91 120.22 8.0 4.0 False
1173 Spirapril C22H30N2O5S2 2.0 7.0 466.63 2.39 95.94 9.0 4.0 True
1174 Tasosartan C23H21N7O 1.0 6.0 411.47 3.42 100.55 4.0 4.0 True
1175 Amobarbital C11H18N2O3 2.0 3.0 226.28 1.18 75.27 4.0 4.0 True
1176 Aprobarbital C10H14N2O3 2.0 3.0 210.23 0.57 75.27 3.0 4.0 True
1177 Butobarbital C10H16N2O3 2.0 3.0 212.25 0.94 75.27 4.0 4.0 True
1178 Heptabarbital C13H18N2O3 2.0 3.0 250.3 1.64 75.27 2.0 4.0 True
1179 Hexobarbital C12H16N2O3 1.0 3.0 236.27 1.2 66.48 1.0 4.0 True
1180 Lithium cation Li 0.0 0.0 6.94 -3.0 0.0 0.0 13.0 True
1181 Mestranol C21H26O2 1.0 2.0 310.44 3.92 29.46 1.0 4.0 True
1182 Penbutolol C18H29NO2 2.0 3.0 291.44 3.47 41.49 6.0 5.0 True
1183 Iohexol C19H26I3N3O9 8.0 9.0 821.14 -1.63 199.89 12.0 4.0 False
1184 Ephedrine C10H15NO 2.0 2.0 165.24 1.33 32.26 3.0 5.0 True
1185 Mephentermine C11H17N 1.0 1.0 163.26 2.23 12.03 3.0 5.0 True
1186 Procaterol C16H22N2O3 4.0 4.0 290.36 2.04 85.35 5.0 4.0 True
1187 Rasagiline C12H13N 1.0 1.0 171.24 1.9 12.03 2.0 4.0 True
1188 Quinupristin C53H67N9O10S 4.0 14.0 1022.24 2.32 231.2 10.0 4.0 False
1189 Aluminium Al 0.0 0.0 26.98 -0.38 0.0 0.0 13.0 True
1190 Calcium Ca 0.0 0.0 40.08 -0.38 0.0 0.0 13.0 True
1191 Aluminium monostearate C18H37AlO4 2.0 4.0 344.47 4.76 66.76 17.0 4.0 False
1192 Magnesium oxide MgO 0.0 0.0 40.3 -0.5 28.5 0.0 11.0 True
1193 Magnesium cation Mg 0.0 0.0 24.3 -0.38 0.0 0.0 13.0 True
1194 Cortisone acetate C23H30O6 1.0 6.0 402.49 2.56 97.74 3.0 4.0 True
1195 Glymidine C13H15N3O4S 1.0 6.0 309.35 1.3 90.41 7.0 4.0 True
1196 Paramethasone C22H29FO5 3.0 5.0 392.47 1.75 94.83 2.0 4.0 True
1197 Mibefradil C29H38FN3O3 1.0 5.0 495.64 5.27 67.45 11.0 4.0 False
1198 Sodium bicarbonate CHNaO3 1.0 2.0 84.01 -4.11 60.36 0.0 5.0 True
1199 Yohimbine C21H26N2O3 2.0 4.0 354.45 2.65 65.56 1.0 4.0 True
1200 Bezafibrate C19H20ClNO4 2.0 3.0 361.83 3.55 75.63 7.0 4.0 True
1201 Colchicine C22H25NO6 1.0 6.0 399.44 2.87 83.09 5.0 4.0 True
1202 Drospirenone C24H30O3 0.0 3.0 366.5 4.31 43.37 0.0 4.0 True
1203 Digitoxin C41H64O13 5.0 13.0 764.95 3.25 182.83 7.0 4.0 False
1204 Magnesium salicylate C14H10MgO6 2.0 6.0 298.53 -0.87 120.72 2.0 5.0 True
1205 Salsalate C14H10O5 2.0 4.0 258.23 2.31 83.83 3.0 4.0 True
1206 Neostigmine C12H19N2O2 0.0 2.0 223.3 1.94 29.54 2.0 4.0 True
1207 Choline magnesium trisalicylate C26H29MgNO10 4.0 10.0 539.82 -1.43 201.31 5.0 5.0 False
1208 Methotrimeprazine C19H24N2OS 0.0 4.0 328.48 4.5 15.71 5.0 5.0 True
1209 Temafloxacin C21H18F3N3O3 2.0 5.0 417.39 2.9 74.57 3.0 4.0 True
1210 Danazol C22H27NO2 1.0 3.0 337.46 4.22 46.26 0.0 4.0 True
1211 Clenbuterol C12H18Cl2N2O 3.0 3.0 277.19 3.0 58.28 3.0 5.0 True
1212 Bambuterol C18H29N3O5 2.0 6.0 367.45 2.23 91.34 5.0 4.0 True
1213 Tiotropium C19H22NO4S2 1.0 6.0 392.52 2.35 59.06 4.0 4.0 True
1214 Ciclesonide C32H44O7 1.0 7.0 540.7 4.7 99.13 5.0 4.0 False
1215 Pranlukast C27H23N5O4 2.0 7.0 481.51 4.63 123.0 9.0 4.0 True
1216 Theobromine C7H8N4O2 1.0 5.0 180.17 -1.04 72.68 0.0 4.0 True
1217 Cefepime C19H24N6O5S2 2.0 10.0 480.57 -1.28 150.04 7.0 4.0 False
1218 Cefacetrile C13H13N3O6S 2.0 7.0 339.33 -0.8 136.8 5.0 4.0 True
1219 Ceftibuten C15H14N4O6S2 4.0 8.0 410.43 -0.05 162.92 6.0 4.0 False
1220 Cefpodoxime C15H17N5O6S2 3.0 10.0 427.46 -0.54 156.44 7.0 4.0 False
1221 Acenocoumarol C19H15NO6 1.0 6.0 353.33 3.52 110.65 5.0 4.0 True
1222 Antrafenine C30H26F6N4O2 1.0 6.0 588.55 7.0 57.7 7.0 4.0 False
1223 Testosterone propionate C22H32O3 0.0 3.0 344.5 4.84 43.37 2.0 4.0 True
1224 Paromomycin C23H45N5O14 13.0 19.0 615.63 -8.86 347.32 9.0 5.0 False
1225 Nitroxoline C9H6N2O3 1.0 4.0 190.16 1.85 76.26 1.0 5.0 True
1226 Stepronin C10H11NO4S2 2.0 5.0 273.33 1.21 83.47 5.0 4.0 True
1227 Aminophenazone C13H17N3O 0.0 4.0 231.3 1.55 30.17 2.0 5.0 True
1228 Alizapride C16H21N5O2 2.0 5.0 315.38 1.35 83.14 6.0 4.0 True
1229 Ajmaline C20H26N2O2 2.0 4.0 326.44 1.55 46.94 1.0 5.0 True
1230 Amrinone C10H9N3O 2.0 3.0 187.2 1.02 71.77 1.0 5.0 True
1231 Oxybenzone C14H12O3 1.0 3.0 228.25 2.63 46.53 3.0 4.0 True
1232 Aprindine C22H30N2 0.0 2.0 322.5 4.39 6.48 8.0 5.0 True
1233 Almitrine C26H29F2N7 2.0 7.0 477.56 4.26 69.21 10.0 5.0 False
1234 Allylestrenol C21H32O 1.0 1.0 300.49 5.26 20.23 2.0 5.0 False
1235 Methadyl acetate C23H31NO2 0.0 3.0 353.51 4.65 29.54 8.0 5.0 True
1236 19-norandrostenedione C18H24O2 0.0 2.0 272.39 3.7 34.14 0.0 4.0 True
1237 Antipyrine C11H12N2O 0.0 3.0 188.23 1.48 26.93 1.0 4.0 True
1238 Alfacalcidol C27H44O2 2.0 2.0 400.65 6.59 40.46 6.0 5.0 False
1239 Glutethimide C13H15NO2 1.0 2.0 217.27 1.77 46.17 2.0 4.0 True
1240 Phenazopyridine C11H11N5 2.0 5.0 213.24 2.66 89.65 2.0 5.0 True
1241 3-Methylthiofentanyl C21H28N2OS 0.0 3.0 356.54 4.44 23.55 6.0 4.0 True
1242 gamma-Hydroxybutyric acid C4H8O3 2.0 2.0 104.11 -0.16 57.53 3.0 5.0 True
1243 5-Methoxy-N,N-diisopropyltryptamine C17H26N2O 1.0 2.0 274.41 3.84 28.26 6.0 5.0 True
1244 MMDA C11H15NO3 1.0 4.0 209.25 1.31 53.71 3.0 5.0 True
1245 19-Nor-5-androstenedione C18H24O2 0.0 2.0 272.39 3.7 34.14 0.0 4.0 True
1246 Dimethylthiambutene C14H17NS2 0.0 3.0 263.43 4.19 3.24 4.0 5.0 True
1247 Bufotenine C12H16N2O 2.0 2.0 204.27 1.98 39.26 3.0 5.0 True
1248 Indopan C11H14N2 2.0 1.0 174.25 2.06 41.81 2.0 5.0 True
1249 4-Methylaminorex C10H12N2O 1.0 3.0 176.22 1.46 47.61 1.0 5.0 True
1250 Dihydroetorphine C25H35NO4 2.0 5.0 413.56 3.39 62.16 4.0 5.0 True
1251 1-Androstenedione C19H26O2 0.0 2.0 286.42 3.94 34.14 0.0 4.0 True
1252 Diamorphine C21H23NO5 0.0 6.0 369.42 1.99 65.07 2.0 5.0 True
1253 Beta-hydroxyfentanyl C22H28N2O2 1.0 3.0 352.48 3.63 43.78 6.0 4.0 True
1254 Midomafetamine C11H15NO2 1.0 3.0 193.25 1.57 30.49 3.0 5.0 True
1255 19-Nor-5-androstenediol C18H28O2 2.0 2.0 276.42 3.28 40.46 0.0 5.0 True
1256 5-androstenedione C19H26O2 0.0 2.0 286.42 4.09 34.14 0.0 4.0 True
1257 2,5-Dimethoxy-4-(n)-propylthiophenethylamine C13H21NO2S 1.0 4.0 255.38 2.71 44.48 7.0 5.0 True
1258 Bezitramide C31H32N4O2 0.0 6.0 492.62 5.39 71.03 7.0 4.0 False
1259 Diethyltryptamine C14H20N2 1.0 1.0 216.33 3.05 19.03 5.0 5.0 True
1260 Dimenoxadol C20H25NO3 0.0 4.0 327.42 3.07 38.77 8.0 4.0 True
1261 Etonitazene C22H28N4O3 0.0 6.0 396.49 4.28 73.43 10.0 5.0 False
1262 Fencamfamin C15H21N 1.0 1.0 215.34 3.18 12.03 3.0 5.0 True
1263 Furethidine C21H31NO4 0.0 5.0 361.48 2.78 48.0 8.0 4.0 True
1264 2,5-Dimethoxyamphetamine C11H17NO2 1.0 3.0 195.26 1.59 44.48 4.0 5.0 True
1265 Ethylmorphine C19H23NO3 1.0 4.0 313.4 1.89 41.93 2.0 5.0 True
1266 2,5-Dimethoxy-4-ethylamphetamine C13H21NO2 1.0 3.0 223.32 2.16 44.48 5.0 5.0 True
1267 Ethylmethylthiambutene C15H19NS2 0.0 3.0 277.46 4.58 3.24 5.0 5.0 True
1268 Acetorphine C27H35NO5 1.0 6.0 453.58 3.38 68.23 5.0 5.0 True
1269 alpha-methylthiofentanyl C21H28N2OS 0.0 3.0 356.54 4.59 23.55 6.0 4.0 True
1270 Bolasterone C21H32O2 1.0 2.0 316.49 4.52 37.3 0.0 4.0 True
1271 4-Methoxyamphetamine C10H15NO 1.0 2.0 165.24 1.58 35.25 3.0 5.0 True
1272 Betaprodine C16H23NO2 0.0 3.0 261.36 2.81 29.54 3.0 4.0 True
1273 17alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene C20H32O2 2.0 2.0 304.47 4.06 40.46 0.0 5.0 True
1274 Dioxaphetyl butyrate C22H27NO3 0.0 4.0 353.46 3.26 38.77 7.0 4.0 True
1275 Haloxazolam C17H14BrFN2O2 1.0 3.0 377.21 3.07 41.57 1.0 4.0 True
1276 Codeine methylbromide C19H24BrNO3 1.0 3.0 394.31 -1.35 38.69 1.0 5.0 True
1277 Desmethylprodine C15H21NO2 0.0 3.0 247.34 2.56 29.54 3.0 4.0 True
1278 BA-2664 C20H34O2 2.0 2.0 306.49 4.14 40.46 0.0 5.0 True
1279 Cyprenorphine C26H33NO4 2.0 5.0 423.55 3.16 62.16 4.0 5.0 True
1280 1-Testosterone C19H28O2 1.0 2.0 288.43 3.74 37.3 0.0 4.0 True
1281 Fenethylline C18H23N5O2 1.0 7.0 341.42 0.65 73.85 6.0 4.0 True
1282 Barbital C8H12N2O3 2.0 3.0 184.19 0.16 75.27 2.0 4.0 True
1283 4-Bromo-2,5-dimethoxyamphetamine C11H16BrNO2 1.0 3.0 274.16 2.36 44.48 4.0 5.0 True
1284 4-Hydroxytestosterone C19H28O3 2.0 3.0 304.43 3.76 57.53 0.0 4.0 True
1285 Cathine C9H13NO 2.0 2.0 151.21 1.07 46.25 2.0 5.0 True
1286 Embutramide C17H27NO3 2.0 3.0 293.41 2.64 58.56 9.0 4.0 True
1287 Dimethyltryptamine C12H16N2 1.0 1.0 188.27 2.27 19.03 3.0 5.0 True
1288 Camazepam C19H18ClN3O3 0.0 4.0 371.82 3.18 62.21 2.0 4.0 True
1289 Aminorex C9H10N2O 1.0 3.0 162.19 1.07 47.61 1.0 5.0 True
1290 Dipipanone C24H31NO 0.0 2.0 349.52 5.22 20.31 7.0 4.0 False
1291 Ethylestrenol C20H32O 1.0 1.0 288.48 5.09 20.23 1.0 5.0 False
1292 Chloral betaine C7H14Cl3NO4 2.0 4.0 282.55 -0.89 80.59 2.0 5.0 True
1293 Dichloralphenazone C15H18Cl6N2O5 4.0 7.0 519.04 2.82 107.85 1.0 4.0 False
1294 Dihydro-2-thioxo-5-((5-(2-(trifluoromethyl)phenyl)-2-furanyl)methyl)-4,6(1H,5H)-pyrimidinedione C16H11F3N2O3S 2.0 4.0 368.34 2.65 71.34 3.0 3.0 True
1295 Etorphine C25H33NO4 2.0 5.0 411.54 3.16 62.16 4.0 5.0 True
1296 Alphamethadol C21H29NO 1.0 2.0 311.47 4.08 23.47 7.0 5.0 True
1297 Alphameprodine C17H25NO2 0.0 3.0 275.39 3.2 29.54 4.0 4.0 True
1298 Oxabolone C18H26O3 2.0 3.0 290.4 3.37 57.53 0.0 4.0 True
1299 Difenoxin C28H28N2O2 1.0 3.0 424.54 5.0 64.33 7.0 4.0 False
1300 Diampromide C21H28N2O 0.0 2.0 324.47 3.99 23.55 8.0 4.0 True
1301 1-Androstenediol C19H30O2 2.0 2.0 290.45 3.53 40.46 0.0 5.0 True
1302 Etoxeridine C18H27NO4 1.0 5.0 321.42 1.59 59.0 8.0 4.0 True
1303 1-Phenylcyclohexylamine C12H17N 1.0 1.0 175.28 2.8 26.02 1.0 5.0 True
1304 Tenamfetamine C10H13NO2 1.0 3.0 179.22 1.31 44.48 2.0 5.0 True
1305 Delorazepam C15H10Cl2N2O 1.0 2.0 305.16 3.78 41.46 1.0 4.0 True
1306 Hydromorphinol C17H21NO4 3.0 5.0 303.36 0.54 73.16 0.0 5.0 True
1307 17Alpha-methyl-3beta,17beta-dihydroxy-5alpha-androstane C20H34O2 2.0 2.0 306.49 4.14 40.46 0.0 5.0 True
1308 Furazabol C20H30N2O2 1.0 4.0 330.47 3.78 59.15 0.0 5.0 True
1309 Benzoylecgonine C16H19NO4 1.0 4.0 289.33 1.78 66.84 3.0 4.0 True
1310 3,4,5-Trimethoxyamphetamine C12H19NO3 1.0 4.0 225.29 1.6 53.71 5.0 5.0 True
1311 Benzethidine C23H29NO3 0.0 4.0 367.49 3.8 38.77 8.0 4.0 True
1312 Tenocyclidine C15H23NS 0.0 2.0 249.42 4.39 3.24 2.0 5.0 True
1313 Clostebol C19H27ClO2 1.0 2.0 322.88 4.45 37.3 0.0 4.0 True
1314 Betacetylmethadol C23H31NO2 0.0 3.0 353.51 4.65 29.54 8.0 5.0 True
1315 Clonitazene C20H23ClN4O2 0.0 5.0 386.88 4.53 64.2 8.0 5.0 True
1316 Androstenediol C19H30O2 2.0 2.0 290.45 3.67 40.46 0.0 5.0 True
1317 Ecgonine C9H15NO3 2.0 3.0 185.22 -0.09 60.77 1.0 5.0 True
1318 4-Androstenediol C19H30O2 2.0 2.0 290.45 3.67 40.46 0.0 5.0 True
1319 Clortermine C10H14ClN 1.0 1.0 183.68 2.62 26.02 2.0 5.0 True
1320 4-Methyl-2,5-dimethoxyamphetamine C12H19NO2 1.0 3.0 209.29 1.9 44.48 4.0 5.0 True
1321 Dextromoramide C25H32N2O2 0.0 3.0 392.54 3.56 32.78 6.0 4.0 True
1322 5alpha-androstane-3alpha,17beta-diol C19H32O2 2.0 2.0 292.46 3.75 40.46 0.0 5.0 True
1323 Desomorphine C17H21NO2 1.0 3.0 271.36 2.45 32.7 0.0 5.0 True
1324 α-Methylacetylfentanyl C22H28N2O 0.0 2.0 336.48 4.14 23.55 5.0 5.0 True
1325 Diethylthiambutene C16H21NS2 0.0 3.0 291.49 4.97 3.24 6.0 5.0 True
1326 Chlorhexadol C8H15Cl3O3 2.0 3.0 265.56 2.24 49.69 4.0 5.0 True
1327 Carfentanil C24H30N2O3 0.0 4.0 394.52 3.68 49.85 7.0 4.0 True
1328 Androstenedione C19H26O2 0.0 2.0 286.42 4.09 34.14 0.0 4.0 True
1329 4-Bromo-2,5-dimethoxyphenethylamine C10H14BrNO2 1.0 3.0 260.13 1.97 44.48 4.0 5.0 True
1330 Acetyldihydrocodeine C20H25NO4 0.0 5.0 343.42 2.3 48.0 2.0 5.0 True
1331 1-Piperidinocyclohexanecarbonitrile C12H20N2 0.0 2.0 192.31 2.7 27.03 1.0 5.0 True
1332 17alpha-methyl-4-hydroxynandrolone C19H28O3 2.0 3.0 304.43 3.76 57.53 0.0 4.0 True
1333 Boldenone C19H26O2 1.0 2.0 286.42 3.66 37.3 0.0 4.0 True
1334 Allylprodine C18H25NO2 0.0 3.0 287.4 3.36 29.54 5.0 4.0 True
1335 18-methyl-19-nortestosterone C19H28O2 1.0 2.0 288.43 3.88 37.3 1.0 4.0 True
1336 Flunitrazepam C16H12FN3O3 0.0 4.0 313.29 2.55 75.81 2.0 5.0 True
1337 Ethyl loflazepate C18H14ClFN2O3 1.0 4.0 360.77 3.2 67.76 3.0 4.0 True
1338 Etryptamine C12H16N2 2.0 1.0 188.27 2.45 41.81 3.0 5.0 True
1339 Drotebanol C19H27NO4 2.0 5.0 333.43 1.48 62.16 2.0 5.0 True
1340 Diprenorphine C26H35NO4 2.0 5.0 425.57 3.39 62.16 4.0 5.0 True
1341 Rolicyclidine C16H23N 0.0 1.0 229.37 3.94 3.24 2.0 5.0 True
1342 Fenproporex C12H16N2 1.0 2.0 188.27 2.12 35.82 5.0 5.0 True
1343 Dihydrocodeine C18H23NO3 1.0 4.0 301.39 1.73 41.93 1.0 5.0 True
1344 Betameprodine C17H25NO2 0.0 3.0 275.39 3.2 29.54 4.0 4.0 True
1345 Cloxazolam C17H14Cl2N2O2 1.0 3.0 349.22 3.48 41.57 1.0 4.0 True
1346 Bolandiol C18H28O2 2.0 2.0 276.42 3.28 40.46 0.0 5.0 True
1347 Alphacetylmethadol C23H31NO2 0.0 3.0 353.51 4.65 29.54 8.0 5.0 True
1348 Chlorphentermine C10H14ClN 1.0 1.0 183.68 2.62 26.02 2.0 5.0 True
1349 α-Methylfentanyl C23H30N2O 0.0 2.0 350.51 4.53 23.55 6.0 4.0 True
1350 Bromazepam C14H10BrN3O 1.0 3.0 316.16 2.63 54.35 1.0 4.0 True
1351 Clotiazepam C16H15ClN2OS 0.0 3.0 318.83 3.78 32.67 2.0 4.0 True
1352 Cathinone C9H11NO 1.0 2.0 149.19 1.22 43.09 2.0 4.0 True
1353 Androstanedione C19H28O2 0.0 2.0 288.43 4.17 34.14 0.0 4.0 True
1354 1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine C21H25NO2 0.0 3.0 323.44 3.78 29.54 5.0 4.0 True
1355 Chloral hydrate C2H3Cl3O2 2.0 2.0 165.4 0.67 40.46 0.0 5.0 True
1356 Calusterone C21H32O2 1.0 2.0 316.49 4.52 37.3 0.0 4.0 True
1357 Dihydromorphine C17H21NO3 2.0 4.0 287.36 1.42 52.93 0.0 5.0 True
1358 Methylenedioxyethamphetamine C12H17NO2 1.0 3.0 207.27 1.96 30.49 4.0 5.0 True
1359 Fludiazepam C16H12ClFN2O 0.0 2.0 302.74 3.29 32.67 1.0 5.0 True
1360 Codeine-N-oxide C18H21NO4 1.0 4.0 315.37 1.51 61.75 1.0 5.0 True
1361 Formebolone C21H28O4 2.0 4.0 344.45 2.59 74.6 1.0 4.0 True
1362 Ohmefentanyl C23H30N2O2 1.0 3.0 366.51 3.87 43.78 6.0 4.0 True
1363 3-Methylfentanyl C23H30N2O 0.0 2.0 350.51 4.38 23.55 6.0 4.0 True
1364 Methyl-1-testosterone C20H30O2 1.0 2.0 302.46 4.13 37.3 0.0 4.0 True
1365 Benzylmorphine C24H25NO3 1.0 4.0 375.47 3.07 41.93 3.0 5.0 True
1366 Attapulgite AlH9MgO15Si4 0.0 1.0 412.69 -6.95 441.0 0.0 5.0 False
1367 Kaolin Al2H4O9Si2 0.0 7.0 258.16 -10.37 210.59 2.0 5.0 False
1368 Dextroamphetamine C9H13N 1.0 1.0 135.21 1.58 26.02 2.0 5.0 True
1369 Metamfetamine C10H15N 1.0 1.0 149.24 1.84 12.03 3.0 5.0 True
1370 Metrizamide C18H22I3N3O8 6.0 8.0 789.1 -0.19 176.5 9.0 4.0 False
1371 Phendimetrazine C12H17NO 0.0 2.0 191.27 2.08 12.47 1.0 5.0 True
1372 Oxprenolol C15H23NO3 2.0 4.0 265.35 1.99 50.72 9.0 5.0 True
1373 Sulfamerazine C11H12N4O2S 2.0 5.0 264.31 1.17 97.97 3.0 4.0 True
1374 Sulfamethazine C12H14N4O2S 2.0 5.0 278.34 1.48 97.97 3.0 4.0 True
1375 Liotrix C30H21I7N2Na2O8 4.0 10.0 1471.81 -0.15 191.22 10.0 5.0 False
1376 Ursodeoxycholic acid C24H40O4 3.0 3.0 392.58 4.48 77.76 4.0 5.0 True
1377 Ketazolam C20H17ClN2O3 0.0 3.0 368.82 3.28 49.85 1.0 4.0 True
1378 Prazepam C19H17ClN2O 0.0 2.0 324.81 3.93 32.67 3.0 4.0 True
1379 Quazepam C17H11ClF4N2S 0.0 2.0 386.8 5.03 15.6 2.0 4.0 False
1380 Everolimus C53H83NO14 3.0 14.0 958.24 6.2 204.66 9.0 4.0 False
1381 Solifenacin C23H26N2O2 0.0 3.0 362.47 3.86 32.78 2.0 5.0 True
1382 Iron Fe 0.0 0.0 55.84 -0.0 0.0 0.0 13.0 True
1383 Zinc Zn 0.0 0.0 65.39 -0.0 0.0 0.0 13.0 True
1384 Cinolazepam C18H13ClFN3O2 1.0 4.0 357.77 2.9 76.69 3.0 5.0 True
1385 Nitrazepam C15H11N3O3 1.0 4.0 281.27 2.38 84.6 2.0 4.0 True
1386 Cilastatin C16H26N2O5S 4.0 5.0 358.46 1.43 129.72 11.0 4.0 False
1387 Imipenem C12H17N3O4S 3.0 5.0 299.35 -0.39 116.22 6.0 4.0 True
1388 Probucol C31H48O2S2 2.0 4.0 516.86 9.91 40.46 4.0 5.0 False
1389 Tiaprofenic acid C14H12O3S 1.0 3.0 260.31 3.17 54.37 4.0 4.0 True
1390 Lopinavir C37H48N4O5 4.0 5.0 628.81 4.33 120.0 15.0 4.0 False
1391 Bacampicillin C21H27N3O7S 2.0 9.0 465.53 1.3 137.26 7.0 4.0 True
1392 Meticillin C17H20N2O6S 2.0 6.0 380.42 0.95 105.17 5.0 4.0 True
1393 Pivampicillin C22H29N3O6S 2.0 8.0 463.56 1.32 128.03 6.0 4.0 True
1394 Pivmecillinam C21H33N3O5S 0.0 7.0 439.58 2.41 88.51 5.0 4.0 True
1395 Tazobactam C10H12N4O5S 1.0 7.0 300.3 -1.52 122.46 3.0 4.0 True
1396 Ticarcillin C15H16N2O6S2 3.0 6.0 384.44 0.55 124.01 5.0 4.0 True
1397 Periciazine C21H23N3OS 1.0 5.0 365.5 4.01 50.5 4.0 5.0 True
1398 Deferasirox C21H15N3O4 3.0 6.0 373.37 3.71 108.47 4.0 4.0 True
1399 Valganciclovir C14H22N6O5 4.0 10.0 354.37 -1.44 171.37 8.0 4.0 False
1400 Hydroxychloroquine C18H26ClN3O 2.0 4.0 335.88 3.78 48.39 9.0 5.0 True
1401 Amyl Nitrite C5H11NO2 0.0 3.0 117.15 1.87 38.66 5.0 5.0 True
1402 Erythrityl tetranitrate C4H6N4O12 0.0 12.0 302.11 -1.44 209.48 11.0 4.0 False
1403 Acepromazine C19H22N2OS 0.0 4.0 326.47 4.44 23.55 5.0 5.0 True
1404 Aceprometazine C19H22N2OS 0.0 4.0 326.47 4.44 23.55 4.0 5.0 True
1405 Alverine C20H27N 0.0 1.0 281.44 4.57 3.24 9.0 5.0 True
1406 Molindone C16H24N2O2 1.0 3.0 276.38 1.96 45.33 3.0 4.0 True
1407 Phenindamine C19H19N 0.0 1.0 261.37 3.92 3.24 1.0 5.0 True
1408 Pheniramine C16H20N2 0.0 2.0 240.35 3.17 16.13 5.0 5.0 True
1409 Pipotiazine C24H33N3O3S2 1.0 6.0 475.68 4.02 64.09 8.0 4.0 True
1410 Thioproperazine C22H30N4O2S2 0.0 6.0 446.64 3.18 47.1 6.0 4.0 True
1411 Thiothixene C23H29N3O2S2 0.0 5.0 443.64 3.47 43.86 5.0 4.0 True
1412 Zuclopenthixol C22H25ClN2OS 1.0 4.0 400.98 4.24 26.71 5.0 5.0 True
1413 Isopropamide C23H33N2O 1.0 1.0 353.53 4.11 43.09 8.0 5.0 True
1414 Pargyline C11H13N 0.0 1.0 159.23 1.75 3.24 3.0 4.0 True
1415 Lincomycin C18H34N2O6S 5.0 8.0 406.55 -0.86 122.49 7.0 4.0 True
1416 Etoricoxib C18H15ClN2O2S 0.0 4.0 358.85 4.18 59.92 3.0 4.0 True
1417 5-fluorouridine C9H11FN2O6 4.0 7.0 262.19 -2.71 124.78 2.0 4.0 True
1418 SC-74020 C29H42N4O6S 3.0 7.0 574.74 3.52 128.28 14.0 4.0 False
1419 Methyl nonanoate C10H20O2 0.0 2.0 172.27 2.91 26.3 7.0 4.0 True
1420 5-O-phosphono-alpha-D-ribofuranosyl diphosphate C5H13O14P3 7.0 9.0 390.07 -2.23 229.74 7.0 4.0 False
1421 Deoxy-2-fluoro-beta-D-cellotrioside C18H31FO15 10.0 15.0 506.43 -6.6 248.45 7.0 5.0 False
1422 2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine C14H16N4O4 5.0 7.0 304.31 0.32 137.57 6.0 5.0 True
1423 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine C6H11NO2S 2.0 3.0 161.23 0.51 49.33 1.0 5.0 True
1424 3,7,11,15-tetramethyl-hexadecan-1-ol C20H42O 1.0 1.0 298.56 6.44 20.23 14.0 5.0 False
1425 Sorbitol C6H14O6 6.0 6.0 182.17 -3.59 121.38 5.0 5.0 False
1426 N-Methyl-Pyridoxal-5'-Phosphate C9H13NO6P 3.0 4.0 262.18 -0.05 107.94 4.0 5.0 True
1427 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one C24H24IN3O2 2.0 4.0 513.38 4.81 70.56 5.0 4.0 False
1428 {(4Z)-2-[(1R,2R)-1-Amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid C17H19N5O4 5.0 6.0 357.37 0.12 158.03 5.0 5.0 False
1429 methyl beta-D-glucopyranoside C7H14O6 4.0 6.0 194.18 -2.57 99.38 2.0 5.0 True
1430 Thymidine monophosphate C10H15N2O8P 4.0 7.0 322.21 -1.4 151.08 4.0 4.0 False
1431 3,6-dihydroxy-xanthene-9-propionic acid C16H14O5 3.0 4.0 286.28 3.2 86.99 3.0 4.0 True
1432 Genistein C15H10O5 3.0 5.0 270.24 2.58 90.9 1.0 5.0 True
1433 N-Acetylmethionine C7H13NO3S 2.0 3.0 191.25 0.33 66.4 5.0 5.0 True
1434 Daxalipram C14H19NO4 1.0 4.0 265.31 2.44 56.79 5.0 4.0 True
1435 Methyl 4-thio-beta-D-glucopyranoside C7H14O5S 4.0 6.0 210.25 -1.63 79.15 2.0 5.0 True
1436 7-methyl-GpppA C21H30N10O17P3 10.0 22.0 787.45 -3.84 398.4 12.0 4.0 False
1437 trans-2-hydroxycinnamic acid C9H8O3 2.0 2.0 164.16 1.49 57.53 2.0 4.0 True
1438 Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside C10H16O8 3.0 7.0 264.23 -1.7 114.68 2.0 5.0 True
1439 4-hydroxybenzoyl-CoA C28H40N7O18P3S 10.0 20.0 887.65 -0.32 383.86 20.0 4.0 False
1440 L-gulonic acid 6-phosphate C6H13O10P 7.0 7.0 276.13 -3.38 184.98 7.0 5.0 False
1441 Roflumilast C17H14Cl2F2N2O3 1.0 4.0 403.21 5.03 60.45 7.0 4.0 False
1442 2-amino-3-[4-hydroxy-6-oxo-3-(2-phenyl-cyclopropylimino)-cyclohexa-1,4-dienyl]-propionic acid C18H20N2O4 3.0 5.0 328.37 1.82 112.98 5.0 5.0 True
1443 1'-Deazo-Thiamin Diphosphate C13H19N3O7P2S 3.0 8.0 423.32 0.81 158.91 8.0 4.0 False
1444 3-(1,10-Phenanthrol-2-Yl)-L-Alanine C15H13N3O2 2.0 4.0 267.29 1.74 89.1 3.0 5.0 True
1445 1-(5-phospho-D-ribosyl)-ATP C15H25N5O20P4 11.0 19.0 719.28 -3.6 385.45 12.0 4.0 False
1446 Trans-O-Hydroxy-Alpha-Methyl Cinnamate C10H12O3 2.0 2.0 180.2 1.66 57.53 3.0 5.0 True
1447 lambda-bis(2,2'-bipyridine)-(5-methyl-2-2'-bipyridine)-C9-adamantane ruthenium (II) C50H57N7ORu 1.0 7.0 873.12 10.51 48.54 10.0 4.0 False
1448 (S)-DES-ME-AMPA C6H8N2O4 3.0 4.0 172.14 -1.08 109.32 3.0 5.0 True
1449 2H-Benzimidazol-2-amine C7H7N3 1.0 3.0 133.15 -0.82 50.74 0.0 5.0 True
1450 D-Myo-Inositol-Hexasulphate C6H12O24S6 6.0 18.0 660.54 -4.87 381.6 12.0 4.0 False
1451 8-azaguanine C4H4N6O 3.0 5.0 152.12 -1.38 113.34 0.0 4.0 True
1452 Nanaomycin D C16H12O6 1.0 6.0 300.27 1.17 89.9 0.0 4.0 True
1453 Virginiamycin M1 C28H35N3O7 2.0 8.0 525.6 2.66 139.04 1.0 4.0 False
1454 Propyl acetate C5H10O2 0.0 2.0 102.13 0.96 26.3 2.0 5.0 True
1455 p-Hydroxymercuribenzoic acid C7H6HgO3 2.0 2.0 338.71 -0.0 57.53 2.0 5.0 True
1456 2,3-Dihydroxy-Benzoic Acid C7H6O4 3.0 3.0 154.12 0.8 77.76 1.0 4.0 True
1457 Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine C23H36N4O20P2 10.0 18.0 750.5 -4.65 361.26 15.0 4.0 False
1458 [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid C17H19FN4O4 5.0 6.0 362.36 1.27 137.39 6.0 5.0 True
1459 Methacrylyl-Coenzyme A C25H40N7O17P3S 9.0 19.0 835.62 -0.76 363.63 20.0 4.0 False
1460 Trinitrotoluene C7H5N3O6 0.0 6.0 227.13 1.72 129.42 3.0 5.0 True
1461 Fumaric acid C4H4O4 2.0 2.0 116.07 -0.29 74.6 2.0 4.0 True
1462 RU84687 C31H34N3O8P 4.0 6.0 607.6 3.38 162.34 11.0 4.0 False
1463 Propyl Trihydrogen Diphosphate C3H10O7P2 3.0 4.0 220.05 0.62 113.29 5.0 4.0 True
1464 Benzene Hexacarboxylic Acid C12H6O12 6.0 6.0 342.17 -0.12 223.8 6.0 4.0 False
1465 6'-Methyl-Thiamin Diphosphate C13H20N4O7P2S 3.0 9.0 438.34 0.52 171.8 8.0 4.0 False
1466 Chymostatin C31H41N7O6 8.0 6.0 607.71 0.69 201.61 15.0 3.0 False
1467 1-Hydroxy-1-Thio-Glycerol C3H8O3S 3.0 4.0 124.16 -0.45 60.69 3.0 5.0 True
1468 Topiroxostat C13H8N6 1.0 5.0 248.25 1.8 91.14 2.0 5.0 True
1469 N,N-dimethylarginine C8H18N4O2 3.0 3.0 202.26 -0.95 104.94 5.0 5.0 True
1470 beta-Mannobiose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
1471 P-Cresol C7H8O 1.0 1.0 108.14 1.7 20.23 0.0 5.0 True
1472 Inhibitor Idd 384 C19H22N2O5S 3.0 4.0 390.46 2.16 112.57 7.0 4.0 True
1473 Bis(Adenosine)-5'-Triphosphate C20H27N10O16P3 9.0 23.0 756.41 -2.56 387.44 12.0 4.0 False
1474 Indole Naphthyridinone C22H22N4O2 1.0 4.0 374.44 3.13 67.23 4.0 4.0 True
1475 Dithioerythritol C4H10O2S2 4.0 4.0 154.26 -0.43 40.46 3.0 5.0 True
1476 D-tartaric acid C4H6O6 4.0 4.0 150.09 -2.12 115.06 3.0 5.0 True
1477 N-Hydroxy-4-phosphonobutanamide C4H10NO5P 4.0 3.0 183.1 -0.55 106.86 4.0 4.0 True
1478 beta-cellotriose C18H32O16 11.0 16.0 504.44 -7.57 268.68 7.0 5.0 False
1479 Rutin C27H30O16 10.0 16.0 610.52 -1.69 269.43 6.0 5.0 False
1480 (4e)-4-Aminohex-4-Enoic Acid C6H11NO2 2.0 2.0 129.16 0.71 63.32 3.0 5.0 True
1481 AICA ribonucleotide C9H15N4O8P 6.0 9.0 338.21 -2.71 203.38 5.0 4.0 False
1482 1,2-Dichloro-Propane C3H6Cl2 0.0 0.0 112.99 1.85 0.0 1.0 8.0 True
1483 2-(3,4-Dihydroxyphenyl)Acetic Acid C8H8O4 3.0 3.0 168.15 0.72 77.76 2.0 4.0 True
1484 N-(2-ferrocenylethyl)maleimide C16H15FeNO2 0.0 2.0 309.15 3.06 37.38 3.0 4.0 True
1485 2,4-Dihydroxy-Trans Cinnamic Acid C9H8O4 3.0 3.0 180.16 1.2 77.76 2.0 4.0 True
1486 Bis(5-Amidino-Benzimidazolyl)Methane C17H19N8 6.0 2.0 335.39 -2.76 162.2 4.0 5.0 False
1487 2-Bromo-6-chloro-purine C5H2BrClN4 1.0 3.0 233.46 1.77 54.46 0.0 5.0 True
1488 L-Alfa-Lysophosphatidylcholine, Lauroyl C20H43NO7P 2.0 6.0 440.54 3.65 102.29 19.0 4.0 False
1489 Prasterone C19H28O2 1.0 2.0 288.43 3.88 37.3 0.0 4.0 True
1490 2-phospho-D-glyceric acid C3H7O7P 4.0 4.0 186.06 -1.46 124.29 4.0 5.0 True
1491 Porphyrin Fe(III) C20H12FeN4 0.0 2.0 364.19 3.91 53.98 0.0 5.0 True
1492 2,3,4,5,6-Pentafluorobenzyl Alcohol C7H3F5O 1.0 1.0 198.09 1.87 20.23 1.0 5.0 True
1493 (3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester C23H28N2O5S2 1.0 6.0 476.62 2.39 92.78 8.0 4.0 True
1494 UDP-alpha-D-xylose C14H22N2O16P2 8.0 15.0 536.28 -4.15 276.76 8.0 4.0 False
1495 Epsilon-N-methyllysine C7H16N2O2 3.0 3.0 160.22 -0.21 75.35 6.0 5.0 True
1496 7,8-Diamino-Nonanoic Acid C9H20N2O2 3.0 3.0 188.27 0.7 89.34 7.0 5.0 True
1497 2-propenyl-N-acetyl-neuramic acid C14H23NO8 6.0 7.0 333.34 -2.25 156.55 7.0 5.0 False
1498 Bis(Adenosine)-5'-Pentaphosphate C20H29N10O22P5 11.0 27.0 916.37 -2.33 480.5 16.0 4.0 False
1499 Cetrimonium C19H42N 0.0 0.0 284.55 6.17 0.0 15.0 5.0 False
1500 Thio-Maltopentaose C30H52O23S3 17.0 26.0 876.92 -9.55 388.29 13.0 5.0 False
1501 (2Z)-2-(Benzoylamino)-3-[4-(2-bromophenoxy)phenyl]acrylic acid C22H16BrNO4 2.0 3.0 438.28 5.1 75.63 6.0 4.0 False
1502 N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide C39H50N4O6 4.0 8.0 670.85 3.76 123.6 11.0 4.0 False
1503 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid C38H47NO11 1.0 10.0 693.79 5.99 139.29 17.0 4.0 False
1504 L-Threoninol C4H11NO2 3.0 3.0 105.14 -1.31 66.48 2.0 5.0 True
1505 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide C20H16N4O 4.0 3.0 328.38 3.89 98.78 3.0 4.0 True
1506 2-Aminophenol C6H7NO 2.0 2.0 109.13 0.97 46.25 0.0 5.0 True
1507 Isocitric Acid C6H8O7 4.0 4.0 192.12 -1.39 132.13 5.0 5.0 True
1508 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine C37H74NO8P 2.0 8.0 691.97 10.5 134.38 37.0 4.0 False
1509 1D-myo-inositol 1,3,4-trisphosphate C6H15O15P3 9.0 9.0 420.09 -3.48 260.97 6.0 5.0 False
1510 (S)-wiskostatin C17H18Br2N2O 1.0 3.0 426.15 4.24 28.4 4.0 5.0 True
1511 (4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(phenoxymethyl)-5,6-dihydroxy-1,3 diazepan-2-one C33H34N2O5 2.0 5.0 538.64 4.74 82.47 10.0 4.0 False
1512 L-Phospholactate C3H7O6P 3.0 3.0 170.06 -0.43 104.06 3.0 5.0 True
1513 3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid C13H9NO5 3.0 3.0 259.22 1.56 103.7 2.0 4.0 True
1514 3-Chloroalaninate C3H6ClNO2 1.0 2.0 123.54 -2.41 67.77 2.0 5.0 True
1515 [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium C17H36N2O2 1.0 2.0 300.49 3.99 52.16 14.0 4.0 False
1516 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester C20H24N4O5S 4.0 6.0 432.5 0.46 151.44 9.0 4.0 False
1517 Phosphorylcolamine C2H8NO4P 3.0 3.0 141.06 -0.95 92.78 3.0 5.0 True
1518 L-alloisoleucine C6H13NO2 2.0 2.0 131.17 0.44 63.32 3.0 5.0 True
1519 4-butyl-5-propyl-1,3-selenazol-2-amine C10H18N2Se 1.0 2.0 245.23 2.02 38.91 5.0 5.0 True
1520 CRA_17693 C24H17FN4O5 3.0 6.0 460.42 -1.45 183.61 7.0 5.0 False
1521 (3r)-1-Acetyl-3-Methylpiperidine C8H15NO 0.0 1.0 141.21 1.26 20.31 0.0 5.0 True
1522 Camphor C10H16O 0.0 1.0 152.24 2.4 17.07 0.0 4.0 True
1523 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester C27H30N4O5S 3.0 6.0 522.63 2.43 142.65 8.0 4.0 False
1524 D-Leucine C6H13NO2 2.0 2.0 131.17 0.44 63.32 3.0 5.0 True
1525 Coprogen C35H53FeN6O13 5.0 13.0 821.68 0.33 284.17 24.0 4.0 False
1526 N-Benzyl-4-Sulfamoyl-Benzamide C14H14N2O3S 2.0 3.0 290.34 1.26 89.26 4.0 4.0 True
1527 1,2-Dimethoxyethane C4H10O2 0.0 2.0 90.12 0.28 18.46 3.0 5.0 True
1528 1-naphthaleneacetic acid C12H10O2 1.0 1.0 186.21 2.47 37.3 2.0 4.0 True
1529 Tetraiodothyroacetic acid C14H8I4O4 2.0 3.0 747.83 5.23 66.76 4.0 4.0 False
1530 S-adenosyl-L-homocysteine C14H20N6O5S 5.0 11.0 384.42 -1.44 182.63 7.0 5.0 False
1531 4-oxo-nicotinamide-adenine dinucleotide phosphate C21H29N7O18P3 9.0 19.0 760.42 -3.88 380.99 13.0 4.0 False
1532 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One C10H9NO3 2.0 4.0 191.19 0.95 62.46 0.0 4.0 True
1533 N-[Isoleucinyl]-N'-[adenosyl]-diaminosufone C16H26N8O6S 6.0 12.0 458.5 -2.65 220.6 8.0 4.0 False
1534 4-phospho-L-threonic acid C4H9O8P 5.0 5.0 216.08 -2.1 144.52 5.0 5.0 False
1535 3-Iodo-Tyrosine C9H10INO3 3.0 3.0 307.09 0.95 83.55 3.0 5.0 True
1536 Kojic acid C6H6O4 2.0 4.0 142.11 -0.16 70.67 1.0 4.0 True
1537 2-Methoxy-3-Isopropylpyrazine C8H12N2O 0.0 3.0 152.2 1.61 35.01 2.0 5.0 True
1538 4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine C28H29F3N6 2.0 6.0 506.58 6.2 67.66 6.0 5.0 False
1539 Acetoacetic acid C4H6O3 1.0 2.0 102.09 0.05 54.37 2.0 4.0 True
1540 7-thionicotinamide-adenine-dinucleotide phosphate C21H28N7O16P3S 9.0 19.0 759.48 -2.13 345.55 13.0 4.0 False
1541 Dalfopristin C34H50N4O9S 2.0 11.0 690.86 2.27 176.42 7.0 4.0 False
1542 (5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid C17H12N2O3 2.0 3.0 292.29 2.56 74.57 2.0 4.0 True
1543 Beta-(2-Naphthyl)-Alanine C13H13NO2 2.0 2.0 215.25 1.79 63.32 3.0 5.0 True
1544 Hemi-Babim C16H14N6 4.0 3.0 290.33 2.31 107.23 3.0 4.0 True
1545 Methylumbelliferyl sialic acid C21H25NO11 6.0 10.0 467.43 -1.37 195.99 7.0 4.0 False
1546 CRA_10991 C20H20ClN3O2 3.0 2.0 369.85 2.35 99.69 4.0 5.0 True
1547 3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione C22H20FN3O4 4.0 6.0 409.42 1.65 103.59 6.0 4.0 True
1548 4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid C25H38N3O10P 5.0 6.0 571.56 2.81 194.01 15.0 4.0 False
1549 Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester C16H25N5O15P2 9.0 18.0 589.34 -3.92 311.75 9.0 4.0 False
1550 Dihydroxyacetone C3H6O3 2.0 3.0 90.08 -1.46 57.53 2.0 4.0 True
1551 M-Cresol C7H8O 1.0 1.0 108.14 1.7 20.23 0.0 5.0 True
1552 CoA-S-trimethylene-acetyl-tryptamine C36H54N9O17P3S 11.0 19.0 1009.86 1.15 391.45 27.0 4.0 False
1553 8-Aminotheophylline C7H9N5O2 3.0 5.0 195.18 -1.63 99.43 0.0 3.0 True
1554 Glycerol 2-phosphate C3H9O6P 4.0 4.0 172.07 -1.55 107.22 4.0 5.0 True
1555 Fusicoccin C36H56O12 4.0 12.0 680.83 2.61 170.44 12.0 5.0 False
1556 Pyrazolanthrone C14H8N2O 1.0 2.0 220.23 2.77 45.75 0.0 5.0 True
1557 Pantothenic acid C9H17NO5 4.0 4.0 219.24 -1.04 106.86 6.0 4.0 True
1558 4-Flourobenzenesulfonamide C6H6FNO2S 1.0 2.0 175.18 0.47 60.16 1.0 4.0 True
1559 Dimethylallyl Diphosphate C5H12O7P2 3.0 4.0 246.09 1.18 113.29 5.0 4.0 True
1560 D-Alanine C3H7NO2 2.0 2.0 89.09 -0.58 63.32 1.0 5.0 True
1561 4-Imino-5-Methidyl-2-Methylpyrimidine C6H7N3 1.0 2.0 121.14 1.02 48.57 0.0 4.0 True
1562 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene C7H13NO3 4.0 4.0 159.19 -1.64 86.71 1.0 5.0 True
1563 (Rp)-cAMPS C10H12N5O5PS 3.0 10.0 345.28 0.12 134.61 1.0 4.0 True
1564 Piclamilast C18H18Cl2N2O3 1.0 4.0 381.26 4.97 60.45 5.0 4.0 True
1565 Adenylyl-(3'-5')-uridine 3'-monophosphate C19H25N7O15P2 8.0 18.0 653.39 -3.55 326.15 10.0 4.0 False
1566 SB-409513 C17H10Cl2N2O4 3.0 4.0 377.18 3.17 95.5 4.0 4.0 True
1567 bis(molybdopterin)tungsten cofactor C20H20MgN10O12P2S4W 8.0 24.0 990.8 -0.67 327.3 0.0 4.0 False
1568 Phenylboronic acid C6H7BO2 2.0 2.0 121.93 -0.63 40.46 1.0 5.0 True
1569 Quinolinic Acid C7H5NO4 2.0 3.0 167.12 0.48 87.49 2.0 4.0 True
1570 (2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium C6H10N3O5 5.0 4.0 204.16 -3.23 135.89 3.0 4.0 True
1571 Ethyl Dihydrogen Diphosphate C2H8O7P2 3.0 4.0 206.03 0.23 113.29 4.0 4.0 True
1572 4-Hydroxy-3-Methyl Butyl Diphosphate C5H14O8P2 4.0 5.0 264.11 0.23 133.52 7.0 4.0 True
1573 4-Nitrocatechol sulfate C6H5NO7S 2.0 6.0 235.17 0.48 126.97 3.0 4.0 True
1574 (4R)-7-Aza-7,8-dihydrolimonene C9H17N 0.0 1.0 139.24 2.05 3.24 1.0 5.0 True
1575 2-(Trimethylammonium)Ethyl Thiol C5H14NS 1.0 1.0 120.24 0.62 0.0 2.0 5.0 True
1576 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate C4H7NO2 1.0 2.0 101.11 -2.47 67.77 2.0 5.0 True
1577 Monoisopropylphosphorylserine C6H14NO6P 3.0 5.0 227.15 -0.06 119.08 6.0 4.0 True
1578 10-decarboxymethylaclacinomycin A C40H51NO13 4.0 14.0 753.84 3.44 190.75 8.0 4.0 False
1579 N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea C20H21ClN4O 2.0 3.0 368.87 5.47 58.95 3.0 4.0 False
1580 Thiarsahydroxy-Cysteine C3H8AsNO3S 3.0 4.0 213.09 -1.61 83.55 4.0 5.0 True
1581 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine C16H19N5 1.0 5.0 281.36 3.14 69.62 1.0 5.0 True
1582 [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester C23H24N2O5 2.0 5.0 408.45 2.35 101.57 10.0 4.0 False
1583 3h-Indole-5,6-Diol C8H7NO2 3.0 2.0 149.15 1.58 56.25 0.0 5.0 True
1584 Adenosine 3',5'-diphosphate C10H15N5O10P2 6.0 11.0 427.2 -1.75 232.6 6.0 5.0 False
1585 Pyridoxyl-Glutamic Acid-5'-Monophosphate C13H20N2O9P 6.0 6.0 379.28 -0.47 187.76 10.0 5.0 False
1586 2-Tridecanoyloxy-Pentadecanoic Acid C28H54O4 1.0 3.0 454.74 8.99 63.6 25.0 4.0 False
1587 Nz-(Dicarboxymethyl)Lysine C9H16N2O6 5.0 5.0 248.24 -1.3 149.95 9.0 5.0 False
1588 Castanospermine C8H15NO4 4.0 5.0 189.21 -2.48 84.16 0.0 5.0 True
1589 Threonine-Aspartic Ester C8H16N2O6 5.0 6.0 236.22 -2.08 156.1 7.0 5.0 False
1590 O3-Sulfonylgalactose C6H12O9S 5.0 8.0 260.22 -3.39 153.75 3.0 4.0 False
1591 Phosphoenolpyruvate C3H5O6P 3.0 3.0 168.04 -0.31 104.06 3.0 4.0 True
1592 2-{[4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL]-oxalyl-amino}-benzoic acid C29H31N3O7 4.0 5.0 533.58 3.64 153.11 11.0 4.0 False
1593 L-N(omega)-Nitroarginine-2,4-L-diaminobutyric amide C10H22N8O4 7.0 7.0 318.34 -3.28 215.28 10.0 3.0 False
1594 (4R,5R)-1,2-dithiane-4,5-diol C4H8O2S2 2.0 4.0 152.24 0.1 40.46 0.0 5.0 True
1595 Beta-D-Glucopyranose Spirohydantoin C8H12N2O7 6.0 7.0 248.19 -4.0 148.35 1.0 4.0 False
1596 (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate C36H43N3O7 5.0 9.0 629.75 2.59 152.37 12.0 4.0 False
1597 2-amino-8-methyl-4(1H)-quinazolinone C9H9N3O 2.0 3.0 175.19 0.81 71.77 0.0 4.0 True
1598 N-Butyl Isocyanide C5H9N 0.0 0.0 83.13 1.71 4.36 2.0 5.0 True
1599 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide C8H5F4NO2 1.0 2.0 223.12 1.35 52.32 2.0 5.0 True
1600 Methylamine CH5N 1.0 1.0 31.06 -0.43 26.02 0.0 7.0 True
1601 Desulfo-coenzyme A C21H36N7O16P3 9.0 17.0 735.47 -1.58 346.56 17.0 4.0 False
1602 AP-22408 C30H41N3O10P2 7.0 6.0 665.62 1.98 225.58 11.0 4.0 False
1603 Tryptophanyl-5'amp C21H24N7O8P 6.0 13.0 533.44 -0.26 233.95 8.0 4.0 False
1604 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid C5H9O5P 2.0 3.0 180.1 -0.07 91.67 4.0 4.0 True
1605 Canavanine C5H12N4O3 5.0 4.0 176.18 -1.8 134.45 5.0 5.0 True
1606 (9R,10R)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene C24H27N3O7S 6.0 7.0 501.56 1.05 179.05 11.0 4.0 False
1607 4R-Fluoro-N6-ethanimidoyl-L-lysine C8H16FN3O2 3.0 3.0 205.23 -0.11 101.7 6.0 5.0 True
1608 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone C25H27ClN4O3S 0.0 5.0 499.04 3.64 73.82 4.0 4.0 True
1609 O-acetyl-L-serine C5H9NO4 2.0 4.0 147.13 -1.04 89.62 3.0 4.0 True
1610 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone C16H10Br2O4 2.0 4.0 426.06 4.7 70.67 1.0 5.0 True
1611 Propylene glycol C3H8O2 2.0 2.0 76.09 -0.64 40.46 1.0 5.0 True
1612 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate C7H15O7P 6.0 5.0 242.16 -1.86 138.45 6.0 5.0 False
1613 4,6-Dideoxyglucose C6H12O4 3.0 4.0 148.16 -1.16 69.92 0.0 5.0 True
1614 3'-Phosphate-Adenosine-5'-Diphosphate C10H16N5O13P3 7.0 13.0 507.18 -1.63 279.13 8.0 4.0 False
1615 (5S,7R,8S,9S,10R)-3-Amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione C8H13N3O7 6.0 8.0 263.21 -4.42 165.58 1.0 4.0 False
1616 N,N-dimethylformamide C3H7NO 0.0 1.0 73.09 -0.3 20.31 1.0 5.0 True
1617 Oxidized coenzyme A C21H36N7O17P3S 10.0 19.0 783.54 -1.39 366.79 19.0 4.0 False
1618 N-Carbamyl-D-Valine C6H12N2O3 3.0 2.0 160.17 -0.24 92.42 3.0 5.0 True
1619 Dihydrouracil C4H6N2O2 2.0 2.0 114.1 -0.78 58.2 0.0 4.0 True
1620 (2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid C20H29NO3 2.0 3.0 331.46 3.43 72.55 9.0 5.0 True
1621 Tetrabutylammonium Ion C16H36N 0.0 0.0 242.47 5.0 0.0 12.0 5.0 False
1622 Kaempherol C15H10O6 4.0 6.0 286.24 2.28 111.13 1.0 4.0 True
1623 Bacteriochlorophyll A C55H74MgN4O6 0.0 8.0 911.52 12.36 140.72 20.0 4.0 False
1624 5-Bromonicotinamide C6H5BrN2O 1.0 2.0 201.02 0.94 55.98 1.0 4.0 True
1625 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid C7H14N2O3 3.0 4.0 174.2 -0.28 72.8 2.0 5.0 True
1626 Pimelic Acid C7H12O4 2.0 2.0 160.17 1.11 74.6 6.0 4.0 True
1627 Phosphoaspartate C4H8NO7P 4.0 5.0 213.08 -1.58 147.15 4.0 4.0 False
1628 [1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate C23H29FN4O4 3.0 5.0 444.51 3.75 113.18 11.0 4.0 False
1629 4-CDP-2-C-methyl-D-erythritol 2-phosphate C14H26N3O17P3 9.0 16.0 601.29 -3.08 320.11 13.0 4.0 False
1630 Cordycepin Triphosphate C10H16N5O12P3 6.0 13.0 491.18 -0.6 258.9 8.0 4.0 False
1631 Uridine diphosphate glucose C15H24N2O17P2 9.0 16.0 566.3 -4.79 296.99 9.0 4.0 False
1632 Isopropyl beta-D-thiogalactopyranoside C9H18O5S 4.0 6.0 238.31 -1.07 90.15 3.0 5.0 True
1633 Inositol 1,3,4,5-Tetrakisphosphate C6H16O18P4 10.0 10.0 500.07 -3.37 307.5 8.0 5.0 False
1634 5'-Guanosine-Diphosphate-Monothiophosphate C10H16N5O13P3S 8.0 14.0 539.25 -2.22 282.03 8.0 4.0 False
1635 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide C19H20N4O 1.0 4.0 320.4 2.83 64.15 4.0 4.0 True
1636 RU79256 C8H8O5S 2.0 3.0 216.21 0.7 91.67 3.0 4.0 True
1637 Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate C11H21N3O7P 5.0 6.0 338.28 -0.8 188.86 10.0 5.0 False
1638 1,4-dithio-alpha-D-glucopyranose C6H12O4S2 5.0 6.0 212.29 -1.35 69.92 1.0 5.0 True
1639 [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester C27H28N2O5 3.0 5.0 460.53 2.81 104.73 11.0 4.0 False
1640 2-deoxy-2-acetamido-beta-D-galactose-4-sulfate C8H15NO9S 5.0 8.0 301.27 -3.25 162.62 4.0 4.0 False
1641 Epothilone D C27H41NO5S 2.0 7.0 491.69 5.27 96.72 2.0 4.0 False
1642 Tropinone C8H13NO 0.0 2.0 139.2 0.81 20.31 0.0 4.0 True
1643 8-azaxanthine C4H3N5O2 3.0 4.0 153.1 -1.67 107.29 0.0 4.0 True
1644 Bis(5-Amidino-2-Benzimidazolyl)Methanone C17H14N8O 6.0 5.0 346.35 1.24 174.17 4.0 3.0 False
1645 N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide C13H19N3O6S 3.0 7.0 345.38 -0.52 117.2 6.0 4.0 True
1646 Benzophenone C13H10O 0.0 1.0 182.22 2.92 17.07 2.0 5.0 True
1647 (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid C32H26N2O10S2 3.0 8.0 662.7 4.56 184.45 11.0 4.0 False
1648 3,4-Dihydroxycinnamic Acid C9H8O4 3.0 3.0 180.16 1.2 77.76 2.0 4.0 True
1649 2-Methylpentane-1,2,4-Triol C6H14O3 3.0 3.0 134.18 -0.5 60.69 3.0 5.0 True
1650 (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol C10H16N2O2S 3.0 5.0 228.32 0.3 79.37 5.0 5.0 True
1651 N-(Sulfanylacetyl)Tyrosylprolylmethioninamide C21H30N4O5S2 5.0 7.0 482.63 0.06 141.83 11.0 4.0 False
1652 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One C9H18N2O 1.0 2.0 170.26 0.59 46.33 2.0 4.0 True
1653 D-Galctopyranosyl-1-On C6H10O6 4.0 6.0 178.14 -3.01 107.22 1.0 4.0 True
1654 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] C34H40N2O9 6.0 9.0 620.7 0.92 166.81 14.0 4.0 False
1655 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide C23H33N7O2S 3.0 8.0 471.63 3.53 117.65 7.0 4.0 True
1656 16,17-Androstene-3-Ol C19H30O 1.0 1.0 274.45 4.56 20.23 0.0 5.0 True
1657 N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide C42H75N3O15 14.0 15.0 862.07 -2.89 321.27 22.0 4.0 False
1658 Tl-3-093 C25H33N3O5 4.0 5.0 455.56 2.16 116.76 11.0 4.0 False
1659 Hyperforin C35H52O4 1.0 4.0 536.8 8.99 71.44 11.0 4.0 False
1660 N6-Benzyl Adenosine-5'-Diphosphate C17H21N5O10P2 6.0 12.0 517.33 0.28 218.61 9.0 4.0 False
1661 Aspartyl-Adenosine-5'-Monophosphate C14H19N6O10P 6.0 14.0 462.31 -2.51 255.46 8.0 4.0 False
1662 M-Aminophenylboronic Acid C6H8BNO2 3.0 3.0 136.95 -1.05 66.48 1.0 5.0 True
1663 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride C24H16N7O2S 2.0 7.0 466.51 2.85 113.2 4.0 4.0 True
1664 (2S,3S)-2-azanyl-3-methyl-pentanedioic acid C6H11NO4 3.0 3.0 161.16 -0.49 100.62 4.0 5.0 True
1665 Nd1-Phosphonohistidine C6H11N3O5P 4.0 4.0 236.14 -1.8 139.92 4.0 5.0 True
1666 Sucrosofate C12H22O35S8 8.0 27.0 982.81 -6.78 536.49 21.0 4.0 False
1667 1-Ethyl-Pyrrolidine-2,5-Dione C6H9NO2 0.0 2.0 127.14 0.16 37.38 1.0 4.0 True
1668 5-Bromo-2'-deoxyuridine 5'-(dihydrogen phosphate) C9H12BrN2O8P 4.0 7.0 387.08 -0.94 151.08 4.0 4.0 False
1669 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine C15H15N4O2 4.0 3.0 283.31 0.41 109.75 3.0 5.0 True
1670 3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid C11H8N6O3 3.0 8.0 272.22 0.2 140.04 2.0 5.0 False
1671 RU85493 C32H36N3O9P 5.0 6.0 637.63 2.36 182.57 12.0 4.0 False
1672 Alpha-Cyclodextrin (Cyclohexa-Amylose) C36H60O30 18.0 30.0 972.85 -13.05 474.9 6.0 5.0 False
1673 Sinefungin C15H23N7O5 6.0 11.0 381.39 -2.06 208.65 7.0 5.0 False
1674 N-Methylmesoporphyrin C35H40N4O4 3.0 5.0 580.73 7.66 121.1 8.0 5.0 False
1675 2,2':6',2''-Terpyridine Platinum(Ii) C15H11ClN3Pt 0.0 3.0 463.81 0.21 38.67 2.0 5.0 True
1676 D-glucose C6H12O6 5.0 6.0 180.16 -3.38 118.22 5.0 5.0 True
1677 S-Hydroxycysteine C3H7NO3S 3.0 4.0 137.16 -0.4 83.55 3.0 5.0 True
1678 Putrescine C4H12N2 2.0 2.0 88.15 -0.32 52.04 3.0 5.0 True
1679 [Methyltelluro]Acetate C3H5O2Te 0.0 2.0 200.67 -1.09 40.13 2.0 5.0 True
1680 Pentanal C5H10O 0.0 1.0 86.13 1.38 17.07 3.0 5.0 True
1681 1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose C12H15NO8 4.0 8.0 301.25 -1.23 142.52 4.0 4.0 False
1682 Xylose-derived lactam oxime C5H10N2O4 5.0 6.0 162.15 -2.54 105.31 0.0 5.0 True
1683 Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam C18H32N2O15 12.0 17.0 516.45 -7.53 283.84 7.0 5.0 False
1684 L-Xylulose 5-Phosphate C5H11O8P 5.0 6.0 230.11 -2.62 144.52 6.0 4.0 False
1685 Benzhydroxamic Acid C7H7NO2 2.0 2.0 137.14 0.81 49.33 1.0 4.0 True
1686 2'-Chloro-Biphenyl-2,3-Diol C12H9ClO2 2.0 2.0 220.66 3.42 40.46 1.0 5.0 True
1687 Carboxymycobactin S C36H51FeN5O12 4.0 14.0 801.67 2.82 207.02 8.0 4.0 False
1688 Duroquinone C10H12O2 0.0 2.0 164.2 1.81 34.14 0.0 4.0 True
1689 2,4-Dihydroxy-3,3-Dimethyl-Butyrate C6H11O4 2.0 4.0 147.15 -1.88 80.59 3.0 5.0 True
1690 5,7-Dichlorokynurenic acid C10H5Cl2NO3 2.0 3.0 258.06 2.95 70.42 1.0 4.0 True
1691 5-Methylpyrrole C5H7N 1.0 0.0 81.12 1.32 15.79 0.0 5.0 True
1692 7-Hydroxystaurosporine C28H26N4O4 3.0 7.0 482.54 3.84 89.68 2.0 4.0 True
1693 Arylomycin A2 C42H60N6O11 8.0 10.0 824.97 2.11 255.01 18.0 4.0 False
1694 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid C12H15NO3S 3.0 3.0 253.32 1.12 66.4 6.0 4.0 True
1695 alpha-D-arabinofuranose C5H10O5 4.0 5.0 150.13 -2.58 90.15 1.0 5.0 True
1696 Guanosine-2'-monophosphate C10H14N5O8P 6.0 10.0 363.22 -2.57 206.04 4.0 4.0 False
1697 L-Histidine Beta Naphthylamide C16H16N4O 3.0 3.0 280.33 2.07 83.8 4.0 4.0 True
1698 5-Amidino-Benzimidazole C8H9N4 3.0 1.0 161.19 -0.97 80.29 1.0 5.0 True
1699 Balanol Analog 2 C27H26N2O6 4.0 7.0 474.51 3.04 124.96 6.0 4.0 True
1700 LG-100268 C24H29NO2 1.0 2.0 363.5 5.52 50.19 3.0 5.0 False
1701 Formic acid CH2O2 1.0 1.0 46.02 -0.3 37.3 0.0 6.0 True
1702 (S)-blebbistatin C18H16N2O2 1.0 4.0 292.34 2.86 52.9 1.0 4.0 True
1703 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate C9H12N3O9P 4.0 10.0 337.18 -3.85 203.25 5.0 5.0 False
1704 Bisindolylmaleimide VIII C24H22N4O2 2.0 5.0 398.47 3.05 82.05 5.0 4.0 True
1705 RU78262 C7H7O5P 2.0 3.0 202.1 0.97 83.83 3.0 4.0 True
1706 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One C26H22Cl2F2N2O 1.0 2.0 487.38 7.02 32.34 3.0 4.0 False
1707 2-Amino-N,3,3-Trimethylbutanamide C7H16N2O 2.0 2.0 144.22 0.11 55.12 1.0 4.0 True
1708 AR-AO-14418 C12H12N4O4S 2.0 6.0 308.32 2.38 106.39 5.0 4.0 True
1709 Gpi-1046 C20H28N2O4 0.0 5.0 360.45 2.55 76.57 8.0 4.0 True
1710 1,N6-Ethenoadenine C7H5N5 1.0 4.0 159.15 0.61 58.87 0.0 5.0 True
1711 Inhibitor of P38 Kinase C15H14N2 1.0 1.0 222.29 3.35 28.68 3.0 5.0 True
1712 Rolipram C16H21NO3 1.0 3.0 275.35 2.62 47.56 4.0 4.0 True
1713 1,4-Butanediol C4H10O2 2.0 2.0 90.12 -0.25 40.46 3.0 5.0 True
1714 Taurine C2H7NO3S 2.0 3.0 125.15 -1.17 80.39 2.0 4.0 True
1715 3-Chlorophenol C6H5ClO 1.0 1.0 128.56 2.05 20.23 0.0 5.0 True
1716 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine C18H20N4S 2.0 5.0 324.45 4.24 77.82 2.0 5.0 True
1717 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester C14H15N3O4 0.0 6.0 289.29 2.57 87.26 4.0 4.0 True
1718 7-methyl-7,8-dihydroguanosine-5'-diphosphate C11H19N5O11P2 7.0 12.0 459.25 -2.76 241.23 6.0 4.0 False
1719 Cytidine 3'-monophosphate C9H14N3O8P 5.0 9.0 323.2 -2.45 177.36 4.0 4.0 False
1720 Phosphonotyrosine C9H12NO6P 4.0 4.0 261.17 0.11 130.08 5.0 5.0 True
1721 Phenylethane Boronic Acid C8H11BO2 2.0 2.0 149.99 0.7 40.46 3.0 5.0 True
1722 AL5424 C13H14N2O6S3 2.0 7.0 390.46 0.65 127.0 3.0 4.0 True
1723 2'-Deoxyuridine 5'-alpha,beta-imido-triphosphate C9H16N3O13P3 7.0 10.0 467.16 -1.9 246.94 8.0 4.0 False
1724 Di-Stearoyl-3-Sn-Phosphatidylethanolamine C41H82NO8P 2.0 8.0 748.08 12.06 134.38 41.0 4.0 False
1725 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide C21H29N3O3S 1.0 5.0 403.55 3.08 71.41 6.0 4.0 True
1726 2-Thioethenamine C2H5NS 2.0 2.0 75.14 0.35 26.02 0.0 5.0 True
1727 Trifluoroacetonyl coenzyme A C24H37F3N7O17P3S 9.0 19.0 877.58 -0.73 363.63 21.0 4.0 False
1728 Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide C17H35NO7 6.0 7.0 365.47 -1.01 141.69 15.0 4.0 False
1729 trans-urocanic acid C6H6N2O2 2.0 2.0 138.13 0.51 65.98 2.0 4.0 True
1730 Guanosine-5'-Monophosphate C10H14N5O8P 6.0 10.0 363.22 -2.57 206.04 4.0 4.0 False
1731 O-Benzylsulfonyl-Serine C10H13NO5S 2.0 5.0 259.28 -0.06 106.69 6.0 4.0 True
1732 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid C8H13N3O5S 5.0 7.0 263.27 -1.71 147.9 6.0 5.0 False
1733 AMPCPR C16H25N5O13P2 8.0 16.0 557.35 -3.17 282.29 9.0 4.0 False
1734 Aminoanthracene C14H11N 1.0 1.0 193.25 3.58 26.02 0.0 5.0 True
1735 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine C18H15N3O 3.0 2.0 289.34 3.38 78.97 3.0 3.0 True
1736 7,9-Dimethylguanine C7H14N5O 4.0 5.0 184.22 -1.9 79.12 0.0 5.0 True
1737 Methyl alpha-D-mannoside C7H14O6 4.0 6.0 194.18 -2.57 99.38 2.0 5.0 True
1738 Para-Iodo-D-Phenylalanine Hydroxamic Acid C9H11IN2O2 3.0 3.0 306.1 0.67 75.35 3.0 4.0 True
1739 3,6-Anhydro-2-(hydrogen sulfate)-alpha-D-galactopyranose C6H10O8S 3.0 7.0 242.21 -2.35 122.52 2.0 4.0 True
1740 D-Mannuronic Acid C6H10O7 5.0 6.0 194.14 -3.13 127.45 1.0 5.0 True
1741 2(S)-Amino-6-Boronohexanoic Acid C6H15BNO5 5.0 5.0 192.0 -1.52 124.01 6.0 5.0 True
1742 (4S)-5-[[(1S)-1-Carboxy-2-cyclohexylethyl]amino]-4-[[(2S)-2-[[(3R)-4-cyclohexyl-2-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid C38H57N7O10 8.0 9.0 771.91 2.25 281.7 22.0 4.0 False
1743 N-acetyl-L-arginine C8H16N4O3 5.0 3.0 216.24 -1.16 128.3 6.0 4.0 True
1744 3-Fluoro-2-Methyl-Aniline C7H8FN 1.0 1.0 125.15 1.72 26.02 0.0 5.0 True
1745 Cocarboxylase C12H18N4O7P2S 3.0 9.0 424.31 0.21 171.8 8.0 4.0 False
1746 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine C30H27N5 1.0 5.0 457.58 5.38 53.94 5.0 5.0 False
1747 Methyl N-{[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl}-L-alanyl-L-prolinate C36H52N6O9P 5.0 8.0 743.82 1.7 211.32 17.0 4.0 False
1748 Cholesterol sulfate C27H46O4S 1.0 3.0 466.73 7.22 63.6 7.0 4.0 False
1749 TU-514 C22H41NO7 4.0 7.0 431.57 2.86 125.32 16.0 4.0 False
1750 Coenzyme A C21H36N7O16P3S 10.0 18.0 767.54 -1.67 346.56 18.0 4.0 False
1751 N-(5'-Phosphopyridoxyl)-D-Alanine C11H17N2O7P 5.0 6.0 320.24 0.27 149.21 7.0 5.0 False
1752 2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol C11H11N5O 2.0 6.0 229.24 0.68 75.34 3.0 5.0 True
1753 5-methylcytidine 5'-monophosphate C10H16N3O8P 5.0 9.0 337.23 -2.14 177.36 4.0 4.0 False
1754 3-Methylpyridine C6H7N 0.0 1.0 93.13 1.39 12.89 0.0 5.0 True
1755 3-Bromo-7-Nitroindazole C7H4BrN3O2 1.0 3.0 242.03 2.23 71.82 1.0 4.0 True
1756 2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol C20H38O11 8.0 11.0 454.51 -2.28 189.53 12.0 5.0 False
1757 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine C18H19N5OS 2.0 7.0 353.45 2.78 90.29 3.0 5.0 True
1758 2-Aminoprop-2-Enamide C3H6N2O 2.0 2.0 86.09 -1.06 69.11 1.0 5.0 True
1759 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine C19H18Cl2N4O2 2.0 6.0 405.29 4.18 96.28 5.0 5.0 True
1760 2-Oxo-3-Pentenoic Acid C5H6O3 1.0 2.0 114.1 0.22 54.37 2.0 4.0 True
1761 Br-Coeleneterazine C26H22BrN3O4 3.0 6.0 520.38 4.34 94.39 6.0 4.0 False
1762 alpha-D-glucose 6-phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
1763 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine C25H26FN5O3 2.0 6.0 463.51 3.42 101.78 8.0 4.0 True
1764 L-756423 C39H48N4O5 4.0 7.0 652.84 4.22 118.28 11.0 4.0 False
1765 Staurosporine C28H26N4O3 2.0 6.0 466.54 4.35 69.45 2.0 4.0 True
1766 N-(Phosphonoacetyl)-L-Ornithine C7H15N2O6P 5.0 4.0 254.18 -1.53 149.95 7.0 4.0 False
1767 Iron azide hydrate Fe2H2N3O 0.0 0.0 171.73 0.04 90.2 0.0 5.0 True
1768 5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid C21H16FNO7 2.0 7.0 413.36 3.76 119.09 7.0 4.0 True
1769 Dihydrofolic Acid C19H21N7O6 7.0 9.0 443.42 0.01 211.89 9.0 4.0 False
1770 R048-8071 C23H27BrFNO2 0.0 3.0 448.38 5.88 29.54 12.0 4.0 False
1771 Imidazole-Derived Cellobiose C14H22N2O9 7.0 11.0 362.33 -3.99 177.89 4.0 5.0 False
1772 Amido Phenyl Pyruvic Acid C10H10N2O3 3.0 3.0 206.2 0.17 104.24 4.0 3.0 True
1773 Acetyl Dithranol C16H12O5 3.0 4.0 284.27 1.86 94.83 2.0 4.0 True
1774 Alrestatin C14H9NO4 1.0 3.0 255.23 1.52 74.68 2.0 4.0 True
1775 Fidarestat C12H10FN3O4 3.0 4.0 279.23 -0.5 110.52 1.0 4.0 True
1776 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine C6H9N3O 2.0 4.0 139.16 -0.14 72.03 1.0 5.0 True
1777 8-oxo-dGMP C10H14N5O8P 6.0 9.0 363.22 -2.25 205.78 4.0 4.0 False
1778 3-phenylpropionic acid C9H10O2 1.0 1.0 150.18 1.7 37.3 3.0 4.0 True
1779 ACV tripeptide C14H25N3O6S 6.0 6.0 363.44 -0.79 158.82 11.0 4.0 False
1780 Furo[2,3d]Pyrimidine Antifolate C20H22N6O6 5.0 9.0 442.43 1.07 197.9 9.0 4.0 False
1781 N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine C8H21N7O2 6.0 6.0 247.3 -2.05 155.12 9.0 4.0 False
1782 (1R,2R,3S,4R,6S)-3,4,6-Trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-1,2-cyclohexanediyl bis[dihydrogen (phosphate)] C9H19O17P3 9.0 12.0 492.16 -3.9 287.27 10.0 4.0 False
1783 N-Cyclohexyl-N'-(4-Iodophenyl)Urea C13H17IN2O 2.0 1.0 344.2 3.75 41.13 2.0 4.0 True
1784 Alpha-Ribazole-5'-Phosphate C14H19N2O7P 4.0 7.0 358.29 0.38 134.27 4.0 5.0 True
1785 (6S)-5,6,7,8-tetrahydrofolic acid C19H23N7O6 8.0 9.0 445.44 -0.28 211.56 9.0 4.0 False
1786 Epicaptopril C9H15NO3S 2.0 3.0 217.29 0.63 57.61 3.0 4.0 True
1787 N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide C27H29NO5S 2.0 5.0 479.6 5.35 96.61 6.0 4.0 False
1788 Tridolgosir C8H15NO3 3.0 4.0 173.21 -1.45 63.93 0.0 5.0 True
1789 Hexadecanesulfonyl fluoride C16H33FO2S 0.0 2.0 308.5 5.77 34.14 15.0 4.0 False
1790 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide C10H10N2O3S 3.0 4.0 238.27 0.99 78.43 2.0 4.0 True
1791 2,5-Diaminopyrimidin-4,6-diol C4H6N4O2 4.0 6.0 142.12 -0.95 118.28 0.0 5.0 True
1792 D-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-N,O-cycloserylamide C11H16N3O7P 5.0 7.0 333.24 -0.78 150.24 6.0 5.0 False
1793 S-Acetyl-Cysteine C5H9NO3S 2.0 4.0 163.2 -0.32 80.39 3.0 5.0 True
1794 Isoluminol C8H7N3O2 3.0 3.0 177.16 -0.2 91.74 0.0 4.0 True
1795 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol C11H24O6 1.0 6.0 252.31 -0.31 66.38 14.0 5.0 False
1796 1,2-Dipalmitoyl-Phosphatidyl-Glycerole C38H75O10P 3.0 9.0 722.98 9.89 148.82 38.0 4.0 False
1797 N-[3-(aminomethyl)benzyl]acetamidine C10H15N3 3.0 2.0 177.25 1.23 61.9 3.0 4.0 True
1798 Amylamine C5H13N 1.0 1.0 87.17 1.14 26.02 3.0 5.0 True
1799 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid C21H26N3O6P 5.0 4.0 447.43 2.77 144.66 9.0 4.0 False
1800 (+)-2-(4-biphenyl)propionic acid C15H14O2 1.0 1.0 226.28 3.54 37.3 3.0 5.0 True
1801 1,2,4-Triazole-Carboxamidine C3H6N5 2.0 3.0 112.12 -2.8 82.32 0.0 5.0 True
1802 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide C19H20ClNO6S 2.0 6.0 425.89 3.35 101.93 6.0 4.0 True
1803 4-Nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate C34H35N3O8S 2.0 8.0 645.73 5.35 153.94 16.0 4.0 False
1804 Indirubin-3'-monoxime C16H11N3O2 3.0 4.0 277.28 2.65 73.72 0.0 4.0 True
1805 Ribose-5-phosphate C5H11O8P 5.0 6.0 230.11 -2.62 144.52 6.0 5.0 False
1806 Gabaculine C7H7NO2 2.0 2.0 137.14 0.97 63.32 1.0 5.0 True
1807 N-Butyl-Benzenesulfonamide C10H15NO2S 1.0 2.0 213.3 1.77 46.17 5.0 4.0 True
1808 Prostaglandin D2 C20H32O5 3.0 4.0 352.47 3.25 94.83 12.0 4.0 False
1809 (S)-AMPA C7H10N2O4 3.0 5.0 186.17 -0.36 109.58 3.0 5.0 True
1810 3-[4-(1-formylpiperazin-4-yl)-benzylidenyl]-2-indolinone C20H21N3O2 1.0 3.0 335.41 2.24 52.65 4.0 4.0 True
1811 Adenosine-5-Diphosphoribose C15H23N5O14P2 8.0 17.0 559.32 -3.28 291.52 9.0 4.0 False
1812 Cyclohexanone C6H10O 0.0 1.0 98.14 1.52 17.07 0.0 5.0 True
1813 Cellobiose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
1814 N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine C21H27N2O5P 4.0 4.0 418.43 2.68 129.72 9.0 4.0 True
1815 CRA_16847 C18H13BrN4O5 4.0 6.0 445.23 0.66 179.04 6.0 5.0 False
1816 4-Deoxylactose C12H22O10 7.0 10.0 326.3 -4.37 169.3 4.0 5.0 False
1817 N7-Methyl-Formycin A C11H15N5O4 5.0 8.0 281.27 -1.45 136.41 3.0 5.0 True
1818 Triglu-5-formyl-tetrahydrofolate C30H37N9O13 11.0 13.0 731.68 -2.03 352.64 20.0 4.0 False
1819 Delta-Amino Valeric Acid C5H12NO2 2.0 1.0 118.16 -0.52 64.94 4.0 5.0 True
1820 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide C14H13FN2O3S 2.0 3.0 308.33 1.4 89.26 4.0 4.0 True
1821 Kynurenine C10H12N2O3 3.0 4.0 208.22 0.25 106.41 4.0 4.0 True
1822 WAY-151693 C21H21N3O5S 2.0 6.0 427.48 2.91 108.83 7.0 4.0 True
1823 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid C10H9NO5S2 3.0 5.0 287.32 1.26 103.7 2.0 4.0 True
1824 Biliverdine IX Alpha C33H34N4O6 5.0 5.0 582.66 4.81 160.95 11.0 4.0 False
1825 Butenoic Acid C4H6O2 1.0 1.0 86.09 0.65 37.3 1.0 5.0 True
1826 [(2R,3R,4S,5S)-3,4-Dihydroxy-5-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-pyrrolidinyl]methyl dihydrogen phosphate C11H15N4O7P 7.0 7.0 346.24 -1.9 180.79 4.0 4.0 False
1827 6-phospho-D-gluconic acid C6H13O10P 7.0 7.0 276.13 -3.38 184.98 7.0 5.0 False
1828 L-N(omega)-nitroarginine-(4R)-amino-L-proline amide C11H22N8O4 6.0 7.0 330.35 -3.48 203.79 8.0 4.0 False
1829 Triglyme C8H18O4 0.0 4.0 178.23 0.31 36.92 9.0 5.0 True
1830 Aminooxyacetic acid C2H5NO3 2.0 3.0 91.07 -1.04 72.55 2.0 5.0 True
1831 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene C21H36O4 0.0 4.0 352.52 4.46 36.92 12.0 5.0 False
1832 Bis-Benzamidine C23H28N4O 4.0 3.0 376.5 3.42 116.81 6.0 5.0 True
1833 Phosphoaminophosphonic acid guanylate ester C10H17N6O13P3 9.0 13.0 522.2 -2.76 301.9 8.0 4.0 False
1834 N,N-dimethylglycine C4H9NO2 1.0 2.0 103.12 -0.37 40.54 2.0 5.0 True
1835 CRA_17312 C25H20N4O6 4.0 7.0 472.46 1.57 188.27 8.0 5.0 False
1836 1-Aminocyclopropanecarboxylic Acid C4H7NO2 2.0 2.0 101.11 -0.44 63.32 1.0 5.0 True
1837 (3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium C24H20AsO2 2.0 2.0 415.34 2.48 40.46 4.0 5.0 True
1838 3,5-Difluorobenzenesulfonamide C6H5F2NO2S 1.0 2.0 193.17 0.61 60.16 1.0 4.0 True
1839 Norleucine Phosphonate C5H14NO3P 3.0 2.0 167.15 0.64 83.55 4.0 5.0 True
1840 CP-526423 C24H24Cl2N4O4 4.0 4.0 503.39 4.15 108.24 11.0 4.0 False
1841 A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor C20H37N3O6 4.0 6.0 415.53 0.69 128.2 12.0 4.0 False
1842 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine C9H10N4S 1.0 5.0 206.27 1.8 64.69 1.0 5.0 True
1843 Cholesteryl Linoleate C45H76O2 0.0 2.0 649.1 13.75 26.3 20.0 4.0 False
1844 5-phospho-D-arabinohydroxamic acid C5H12NO9P 7.0 7.0 261.12 -3.32 176.78 6.0 4.0 False
1845 N-2-Thiophen-2-Yl-Acetamide Boronic Acid C7H10BNO3S 3.0 4.0 199.04 -0.58 69.56 4.0 4.0 True
1846 Isatin C8H5NO2 1.0 2.0 147.13 0.82 46.17 0.0 5.0 True
1847 FR221647 C14H17N3O2 2.0 4.0 259.31 1.15 81.14 6.0 5.0 True
1848 Cytidine C9H13N3O5 4.0 8.0 243.22 -2.56 130.83 2.0 4.0 True
1849 Adenosine-2'-5'-Diphosphate C10H15N5O10P2 6.0 11.0 427.2 -1.75 232.6 6.0 5.0 False
1850 S-azabisabolene C14H26N 1.0 0.0 208.37 2.36 4.44 4.0 5.0 True
1851 Methyl alpha-galactoside C7H14O6 4.0 6.0 194.18 -2.57 99.38 2.0 5.0 True
1852 (S,R)-fidarestat C12H10FN3O4 3.0 4.0 279.23 -0.5 110.52 1.0 4.0 True
1853 Mozenavir C33H36N4O3 4.0 5.0 536.68 4.23 116.05 8.0 5.0 False
1854 2-Chlorodideoxyadenosine C10H12ClN5O2 2.0 7.0 269.69 0.73 99.08 2.0 5.0 True
1855 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine C19H24N6O3 2.0 9.0 384.44 2.16 121.64 6.0 5.0 True
1856 3,5-Dinitrocatechol C6H4N2O6 2.0 6.0 200.11 0.91 126.74 2.0 5.0 True
1857 [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid C23H23Br2NO5 5.0 6.0 553.25 4.39 102.18 9.0 5.0 False
1858 Leucine - Reduced Carbonyl C6H15N 1.0 1.0 101.19 1.38 26.02 2.0 5.0 True
1859 2-Aminoethanimidic Acid C2H6N2 2.0 2.0 58.08 -0.41 49.87 1.0 5.0 True
1860 Hadacidin C3H5NO4 2.0 3.0 119.08 -1.08 77.84 3.0 5.0 True
1861 Protoporphyrin Ix Containing Co C34H32CoN4O4 2.0 6.0 619.59 2.32 94.32 8.0 5.0 False
1862 3-hydroxyisoxazole-4-carboxylic acid C4H3NO4 2.0 4.0 129.07 0.08 83.56 1.0 4.0 True
1863 Zk-806450 C31H31N5O 3.0 4.0 489.62 6.12 91.12 5.0 4.0 False
1864 6-Methylpurine C6H6N4 1.0 3.0 134.14 0.66 54.46 0.0 5.0 True
1865 Cumidine C9H13N 1.0 1.0 135.21 2.39 26.02 1.0 5.0 True
1866 Daidzin C21H20O9 5.0 9.0 416.38 0.34 149.82 4.0 4.0 False
1867 Olomoucine C15H18N6O 3.0 7.0 298.35 1.38 87.89 6.0 5.0 True
1868 CP-271485 C19H20N2O4S 0.0 4.0 372.45 2.07 66.92 3.0 4.0 True
1869 6-Hydroxymethyl-7,8-Dihydropterin C7H9N5O2 4.0 6.0 195.18 -1.16 116.39 1.0 4.0 True
1870 6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol C7H13NO4 5.0 5.0 175.18 -2.67 106.94 1.0 5.0 True
1871 Butyramide C4H9NO 1.0 1.0 87.12 0.27 43.09 2.0 5.0 True
1872 4-iodo-acetamido phenylboronic acid C8H9BINO3 3.0 3.0 304.88 -0.26 69.56 3.0 4.0 True
1873 Glycochenodeoxycholic Acid C26H43NO5 4.0 4.0 449.63 3.59 106.86 6.0 4.0 True
1874 (2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid C7H9NO3 3.0 3.0 155.15 -0.74 83.55 1.0 5.0 True
1875 Adamantanone C10H14O 0.0 1.0 150.22 2.01 17.07 0.0 5.0 True
1876 4-Carboxycinnamic Acid C10H8O4 2.0 2.0 192.17 1.48 74.6 3.0 4.0 True
1877 Diisopropyl methylphosphonate C7H17O3P 0.0 3.0 180.18 2.66 35.53 4.0 4.0 True
1878 [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester C27H29N3O5 3.0 6.0 475.55 2.6 117.62 12.0 4.0 False
1879 Dihydroorotic Acid C5H6N2O4 3.0 3.0 158.11 -1.33 95.5 1.0 4.0 True
1880 Vanillic acid C8H7O4 1.0 4.0 167.14 -0.24 69.59 2.0 5.0 True
1881 N-1-methylheptylformamide C9H19NO 1.0 1.0 157.26 2.09 29.1 7.0 5.0 True
1882 Zenarestat C17H11BrClFN2O4 1.0 5.0 441.64 2.85 81.3 4.0 4.0 True
1883 Chlorophyll A C55H72MgN4O5 0.0 7.0 893.51 12.84 123.65 20.0 4.0 False
1884 Xanthine C5H4N4O2 3.0 3.0 152.11 -1.06 94.4 0.0 4.0 True
1885 1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol C14H23N4O11P 8.0 11.0 454.33 -3.86 240.33 11.0 4.0 False
1886 Cephalosporin analog C32H42N6O13S 10.0 11.0 750.78 -1.47 306.73 20.0 4.0 False
1887 Molybdenum cofactor C10H10MoN5O8PS2 4.0 14.0 519.27 -2.81 211.62 3.0 4.0 False
1888 Diethyl 4-Methylbenzylphosphonate C12H19O3P 0.0 3.0 242.25 3.76 35.53 6.0 4.0 True
1889 (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine C22H23BrFN3O 0.0 4.0 444.35 5.19 30.29 8.0 5.0 False
1890 N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide C22H26N4O4 2.0 5.0 410.47 0.52 108.47 10.0 4.0 False
1891 S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea C12H18N4S2 4.0 4.0 282.44 2.02 99.74 6.0 4.0 True
1892 Pyridoxamine-5'-Phosphate C8H13N2O5P 4.0 5.0 248.18 0.16 125.9 4.0 5.0 True
1893 1-hydroxy-2-isopropylguanidine C4H11N3O 3.0 2.0 117.15 -0.31 70.64 1.0 5.0 True
1894 1,2-diacyl-sn-glycero-3-phosphoinositol C43H80O13P 5.0 13.0 836.07 7.65 212.34 37.0 4.0 False
1895 Butyl alcohol C4H10O 1.0 1.0 74.12 0.78 20.23 2.0 5.0 True
1896 Glutathione S-atrazine C18H30N8O6S 7.0 11.0 486.56 -0.91 221.55 15.0 4.0 False
1897 Cyclo-Tetrametavanadate O12V4 0.0 12.0 395.76 -5.51 197.44 0.0 4.0 False
1898 3-Amino-4-Oxybenzyl-2-Butanone C11H15NO2 1.0 3.0 193.25 1.12 52.32 5.0 4.0 True
1899 Methionine Phosphonate C4H12NO3PS 3.0 3.0 185.19 0.2 83.55 4.0 5.0 True
1900 K-252a C27H21N3O5 2.0 7.0 467.48 3.66 94.72 1.0 4.0 True
1901 3-sulfino-L-alanine C3H7NO4S 3.0 3.0 153.16 -1.38 100.62 3.0 5.0 True
1902 2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid C20H18O8 2.0 6.0 386.36 2.33 111.52 7.0 5.0 True
1903 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate C32H36N2O7 4.0 8.0 560.65 4.56 134.19 9.0 4.0 False
1904 Sulfopyruvate C3H4O6S 2.0 4.0 168.13 -1.47 108.74 3.0 4.0 True
1905 (2S,3S,4R,5S)-2-(4-Amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]-3,4-pyrrolidinediol C12H19N5O2S 6.0 7.0 297.38 -0.67 118.69 3.0 5.0 False
1906 (R)-Propylene glycol C3H8O2 2.0 2.0 76.09 -0.64 40.46 1.0 5.0 True
1907 S-Butyryl-Cystein C7H13NO3S 2.0 4.0 191.25 0.46 80.39 5.0 4.0 True
1908 Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester C16H21NO3 1.0 4.0 275.35 1.89 49.77 3.0 4.0 True
1909 5'-O-(N-Ethyl-Sulfamoyl)Adenosine C12H18N6O6S 4.0 11.0 374.38 -2.1 174.71 6.0 4.0 False
1910 2,5-Xylidine C8H11N 1.0 1.0 121.18 1.89 26.02 0.0 5.0 True
1911 N-sulfo-flavin mononucleotide C17H21N4O12PS 6.0 12.0 536.41 -3.41 256.28 8.0 4.0 False
1912 Zinc trihydroxide H6O3Zn 0.0 0.0 119.44 -2.48 94.5 0.0 5.0 True
1913 Propidium C27H34N4 2.0 2.0 414.6 4.99 55.92 7.0 5.0 True
1914 N,N-Dimethyl-L-Alanine C5H11NO2 1.0 2.0 117.15 0.02 40.54 2.0 5.0 True
1915 6-bromopurine C5H3BrN4 1.0 3.0 199.01 1.12 54.46 0.0 5.0 True
1916 9,10-Deepithio-9,10-Didehydroacanthifolicin C44H68O13 5.0 12.0 805.02 5.21 182.83 10.0 5.0 False
1917 1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One C13H7NO6 2.0 6.0 273.2 2.27 113.81 1.0 4.0 True
1918 2,5-Dideoxy-2,5-Imino-D-Glucitol C6H13NO4 5.0 5.0 163.17 -2.97 92.95 2.0 5.0 True
1919 Co(III)-(Deuteroporphyrin IX) C30H28CoN4O4 2.0 5.0 567.51 4.6 133.1 6.0 5.0 False
1920 D-Glutamine C5H10N2O3 3.0 3.0 146.15 -1.34 106.41 4.0 5.0 True
1921 Malonic acid C3H4O4 2.0 2.0 104.06 -0.45 74.6 2.0 4.0 True
1922 Mercury Acetate Ion C2H3HgO2 0.0 2.0 259.63 0.01 26.3 0.0 4.0 True
1923 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine C25H26N4O4S 0.0 7.0 478.57 4.88 88.81 7.0 4.0 True
1924 Phenylacetaldehyde C8H8O 0.0 1.0 120.15 1.43 17.07 2.0 5.0 True
1925 O-Trifluoromethylphenyl Anthranilic Acid C14H10F3NO2 2.0 2.0 281.23 4.15 49.33 3.0 4.0 True
1926 Myristoyl-Coa C35H62N7O17P3S 9.0 19.0 977.9 3.37 363.63 31.0 4.0 False
1927 2'-Deoxyguanosine-5'-Triphosphate C10H16N5O13P3 7.0 13.0 507.18 -1.31 278.87 8.0 4.0 False
1928 Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe) C34H34FeN4O4 2.0 6.0 618.52 2.24 94.32 8.0 5.0 False
1929 Adenosine-5'-ditungstate C10H15N5O10W2 6.0 12.0 732.94 -3.47 232.6 6.0 4.0 False
1930 D-1,4-dithiothreitol C4H10O2S2 4.0 4.0 154.26 -0.43 40.46 3.0 5.0 True
1931 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One C9H9NO5 2.0 5.0 211.17 0.13 79.23 1.0 5.0 True
1932 N-acetyl-beta-D-galactosamine 6-sulfate C8H15NO9S 5.0 8.0 301.27 -3.25 162.62 4.0 4.0 False
1933 Equilin C18H20O2 1.0 2.0 268.36 3.74 37.3 0.0 4.0 True
1934 N-Methylmesoporphyrin containing copper C35H39CuN4O4 2.0 5.0 643.27 7.28 119.41 8.0 5.0 False
1935 2',3'-Dideoxyadenosine triphosphate C10H16N5O11P3 5.0 12.0 475.18 0.43 238.67 8.0 4.0 False
1936 (S)-oxalosuccinic acid C6H6O7 3.0 4.0 190.11 -1.18 128.97 5.0 4.0 True
1937 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One C15H16N2O 1.0 2.0 240.31 2.89 36.1 0.0 4.0 True
1938 Phenylethyl alcohol C8H10O 1.0 1.0 122.17 1.22 20.23 2.0 5.0 True
1939 8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One C26H21N3O4 3.0 6.0 439.47 3.27 105.72 5.0 5.0 True
1940 3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine C18H12FN3O 1.0 4.0 305.31 4.14 50.94 2.0 5.0 True
1941 Uridine-Diphosphate-N-Acetylgalactosamine C17H27N3O17P2 9.0 16.0 607.36 -4.65 305.86 10.0 4.0 False
1942 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide C17H14N6O2S 2.0 7.0 366.41 2.18 115.27 4.0 4.0 True
1943 2-Bromoacetyl Group C2H3BrO2 1.0 1.0 138.95 0.47 37.3 1.0 4.0 True
1944 1,3-Dedimethyl-1,3-Divinyl Heme C36H32FeN4O4 2.0 6.0 640.52 2.99 94.32 10.0 5.0 False
1945 3-[N-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene C35H38N2O5S 2.0 5.0 598.77 5.65 101.57 15.0 4.0 False
1946 Malonate Ion C3H2O4 0.0 4.0 102.05 -3.12 80.26 2.0 4.0 True
1947 (S)-butane-1,3-diol C4H10O2 2.0 2.0 90.12 -0.25 40.46 2.0 5.0 True
1948 Acetone Cyanohydrin C4H7NO 1.0 2.0 85.11 0.28 44.02 0.0 5.0 True
1949 (+)-Rutamarin alcohol C19H22O4 1.0 4.0 314.38 3.33 59.67 3.0 4.0 True
1950 7-Nitroindazole C7H5N3O2 1.0 3.0 163.14 1.47 71.82 1.0 4.0 True
1951 Pyridoxine phosphate C8H12NO6P 4.0 5.0 249.16 0.2 120.11 4.0 5.0 True
1952 Hexane-1,6-Diol C6H14O2 2.0 2.0 118.18 0.53 40.46 5.0 5.0 True
1953 (R)-N-methyl-N-2-propynyl-1-indanamine C13H15N 0.0 1.0 185.27 2.24 3.24 2.0 4.0 True
1954 Metanitrophenyl-Alpha-D-Galactoside C12H15NO8 4.0 8.0 301.25 -1.23 142.52 4.0 4.0 False
1955 6,7-dioxo-5H-8-ribitylaminolumazine C11H14N4O8 7.0 9.0 330.25 -4.86 201.5 5.0 4.0 False
1956 Furoyl-Leucine C11H15NO4 2.0 3.0 225.24 1.51 79.54 5.0 4.0 True
1957 S-Methylcysteine C4H9NO2S 2.0 3.0 135.19 -0.24 63.32 3.0 5.0 True
1958 Dpb-T C17H19N2O8P 3.0 7.0 410.32 0.54 140.08 3.0 4.0 False
1959 N-[4-hydroxymethyl-cyclohexan-6-yl-1,2,3-triol]-4,6-dideoxy-4-aminoglucopyranoside C13H23NO8 8.0 9.0 321.33 -4.21 162.87 3.0 5.0 False
1960 3-(cyclohexylamino)propanesulfonic acid C9H19NO3S 2.0 3.0 221.32 1.19 66.4 5.0 4.0 True
1961 AL7089A C14H17N3O5S3 2.0 7.0 403.51 0.87 118.8 4.0 4.0 True
1962 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide C14H11F3N2O3S 2.0 3.0 344.31 1.68 89.26 4.0 4.0 True
1963 2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine C9H13N6O4P 2.0 10.0 300.22 -1.73 168.06 5.0 5.0 False
1964 LY231514 tetra glu C35H42N8O15 12.0 12.0 814.76 -1.28 390.46 24.0 4.0 False
1965 Taxifolin C15H12O7 5.0 7.0 304.25 1.19 127.45 1.0 5.0 True
1966 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine C18H36NO6PS2 0.0 8.0 457.6 3.33 71.06 16.0 3.0 False
1967 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium C42H45N8 3.0 7.0 661.88 8.05 111.55 12.0 5.0 False
1968 4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid C6H10O5 3.0 4.0 162.14 -1.42 86.99 1.0 5.0 True
1969 2-deoxy-2-fluoro-β-D-galactose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
1970 5'-O-[(L-methionyl)-sulphamoyl]adenosine C15H25N7O7S2 6.0 14.0 479.54 -3.68 214.19 9.0 4.0 False
1971 Immucillin-G C11H15N5O4 7.0 7.0 281.27 -2.44 160.28 2.0 4.0 False
1972 1,2-Dihydroxybenzene C6H6O2 2.0 2.0 110.11 1.1 40.46 0.0 5.0 True
1973 6-hydroxy-D-norleucine C6H13NO3 3.0 3.0 147.17 -0.44 83.55 5.0 5.0 True
1974 S-Ethylisothiourea C3H8N2S 2.0 2.0 104.18 0.63 49.87 1.0 5.0 True
1975 L-methionine (R)-S-oxide C5H11NO3S 2.0 3.0 165.21 -0.83 80.39 4.0 4.0 True
1976 Glycinamide Ribonucleotide C7H15N2O8P 6.0 7.0 286.18 -3.38 171.57 5.0 4.0 False
1977 Maltotetraose C24H42O21 14.0 21.0 666.58 -9.91 355.67 14.0 5.0 False
1978 4-methylthio-2-oxobutanoic acid C5H8O3S 1.0 3.0 148.18 0.39 54.37 4.0 4.0 True
1979 Laevulinic Acid C5H8O3 1.0 2.0 116.12 0.44 54.37 3.0 4.0 True
1980 Quinacrine mustard C23H28Cl3N3O 1.0 4.0 468.86 6.41 37.39 11.0 5.0 False
1981 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One C26H21N3O5 3.0 7.0 455.47 3.76 114.95 6.0 5.0 True
1982 Cyclohexanepropanoic acid C9H16O2 1.0 1.0 156.22 2.43 37.3 3.0 4.0 True
1983 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide C31H42N4O5S 2.0 6.0 582.77 4.42 115.03 11.0 4.0 False
1984 7-Deazaguanine C6H6N4O 2.0 4.0 150.14 -0.39 84.13 0.0 4.0 True
1985 Hydrolyzed Cephalothin C14H16N2O5S2 4.0 6.0 356.43 0.88 115.73 6.0 4.0 True
1986 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid C6H11NO5S 3.0 4.0 209.22 -0.72 103.7 2.0 4.0 True
1987 2-Ethoxyethanol C4H10O2 1.0 2.0 90.12 0.02 29.46 3.0 5.0 True
1988 O-Succinylbenzoate C11H10O5 2.0 3.0 222.2 1.43 91.67 5.0 4.0 True
1989 Iodobenzene C6H5I 0.0 0.0 204.01 2.29 0.0 0.0 7.0 True
1990 (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol C30H42O2 2.0 2.0 434.66 7.49 40.46 9.0 5.0 False
1991 Trifluoro-thiamin phosphate C12H13F3N4O4PS 1.0 8.0 397.3 0.17 128.1 6.0 5.0 True
1992 Ilomastat C20H28N4O4 5.0 4.0 388.47 1.5 123.32 9.0 4.0 True
1993 2'-Deoxyuridine C9H12N2O5 3.0 6.0 228.2 -1.82 104.55 2.0 4.0 True
1994 N-Bromoacetyl-Aminoethyl Phosphate C4H9BrNO5P 2.0 3.0 262.0 0.25 87.07 4.0 4.0 True
1995 SR11254 C26H27NO3 2.0 3.0 401.51 6.11 69.89 3.0 5.0 False
1996 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide C23H18Br2N2O7S2 3.0 7.0 658.35 4.91 156.77 7.0 4.0 False
1997 4-Oxosebacic Acid C10H16O5 2.0 3.0 216.23 1.46 91.67 9.0 4.0 True
1998 Platelet Activating Factor C26H54NO7P 0.0 7.0 523.69 5.62 94.12 25.0 4.0 False
1999 Orotic acid C5H4N2O4 3.0 3.0 156.1 -1.24 103.02 1.0 4.0 True
2000 D-glyceraldehyde 3-phosphate C3H7O6P 3.0 4.0 170.06 -1.34 104.06 4.0 4.0 True
2001 O2-Sulfo-Glucuronic Acid C6H10O10S 5.0 8.0 274.2 -3.3 170.82 3.0 4.0 False
2002 Ethyl-Trimethyl-Silane C5H14Si 0.0 0.0 102.25 2.34 0.0 1.0 7.0 True
2003 Flufenamic acid C14H10F3NO2 2.0 2.0 281.23 4.15 49.33 3.0 4.0 True
2004 Argininosuccinate C10H18N4O6 6.0 5.0 290.28 -1.99 188.33 9.0 5.0 False
2005 4-(Acetylamino)-3-Amino Benzoic Acid C9H10N2O3 3.0 3.0 194.19 0.93 92.42 2.0 4.0 True
2006 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium C34H36N5O2 3.0 4.0 546.7 5.68 93.13 10.0 4.0 False
2007 Dimethylallyl S-Thiolodiphosphate C5H14O6P2S 3.0 4.0 264.18 1.98 104.06 6.0 4.0 True
2008 S-(2-oxo)pentadecylcoa C36H64N7O17P3S 9.0 19.0 991.93 3.41 363.63 33.0 4.0 False
2009 Porphobilinogen C10H14N2O4 4.0 3.0 226.23 0.12 116.41 6.0 5.0 True
2010 2,6-Dimethyl-7-Octen-2-Ol C10H20O 1.0 1.0 156.27 2.75 20.23 5.0 5.0 True
2011 7-Keto-8-Aminopelargonic Acid C9H17NO3 2.0 3.0 187.24 0.94 80.39 7.0 4.0 True
2012 [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde C13H15N3O3 1.0 5.0 261.28 -0.55 92.83 5.0 4.0 True
2013 (S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide C18H28N3O8P 4.0 6.0 445.41 2.73 168.1 12.0 4.0 False
2014 1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea C15H19ClN4O 2.0 3.0 306.8 4.02 58.95 2.0 4.0 True
2015 7,8-dihydro-7,7-dimethyl-6-hydroxypterin C8H11N5O2 4.0 5.0 209.21 -0.51 112.9 0.0 4.0 True
2016 Benzoylformic Acid C8H6O3 1.0 2.0 150.13 0.95 54.37 2.0 4.0 True
2017 (R)-Mandelic acid C8H8O3 2.0 2.0 152.15 0.8 57.53 2.0 5.0 True
2018 Formycin C10H13N5O4 5.0 8.0 267.25 -1.91 150.4 2.0 5.0 False
2019 5'-S-methyl-5'-thioadenosine C11H15N5O3S 3.0 9.0 297.34 -0.61 119.31 3.0 5.0 True
2020 2-Phenylamino-Ethanesulfonic Acid C8H11NO3S 2.0 3.0 201.25 0.99 66.4 4.0 4.0 True
2021 Protoporphyrin C34H34N4O4 4.0 4.0 562.67 7.5 131.96 8.0 5.0 False
2022 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid C11H13N3O2 4.0 3.0 219.24 0.7 105.13 3.0 5.0 True
2023 2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine C14H13N4O 4.0 2.0 253.28 0.4 100.52 2.0 5.0 True
2024 CRA-9334 C15H13BrN4O 3.0 2.0 345.2 0.84 103.35 2.0 5.0 True
2025 2-Aminopropanedioic Acid C3H5NO4 3.0 3.0 119.08 -1.52 100.62 2.0 5.0 True
2026 3-{2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-Yl}propyl dihydrogen phosphate C13H21N4O11P 8.0 11.0 440.3 -4.25 240.33 10.0 4.0 False
2027 Irosustat C14H15NO5S 1.0 5.0 309.34 1.64 99.6 2.0 4.0 True
2028 (2S)-2,3-bis{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (2R)-2-hydroxy-3-[(hydroxyphosphinato)oxy]propyl phosphate C46H94O11P2 2.0 10.0 885.19 11.66 166.87 42.0 4.0 False
2029 (5R,6S,7S,8S)-5-hydroxymethyl-6,7,8-trihydroxy-tetrazolo[1,5-A]piperidine C6H10N4O4 4.0 8.0 202.17 -3.02 124.52 1.0 5.0 True
2030 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide C25H34N8O4S 4.0 9.0 542.67 2.7 142.39 12.0 4.0 False
2031 Isoamyl alcohol C5H12O 1.0 1.0 88.15 1.02 20.23 2.0 5.0 True
2032 2-Amino-6-Chloropyrazine C4H4ClN3 1.0 3.0 129.55 0.71 51.8 0.0 5.0 True
2033 5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid C6H12N2O3 4.0 4.0 160.17 -0.63 81.59 2.0 5.0 True
2034 Arginineamide C6H16N5O 5.0 2.0 174.23 -3.76 132.75 5.0 5.0 True
2035 Calcipotriol C27H40O3 3.0 3.0 412.61 5.09 60.69 5.0 5.0 False
2036 5,10-Methylene-6-Hydrofolic Acid C20H21N7O6 5.0 9.0 455.43 -0.23 194.31 7.0 4.0 False
2037 Symmetric dimethylarginine C8H18N4O2 4.0 3.0 202.26 -1.03 99.74 5.0 5.0 True
2038 (5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione C4H5IN2O2 2.0 2.0 240.0 -0.37 58.2 0.0 4.0 True
2039 Prostaglandin B2 C20H30O4 2.0 3.0 334.46 4.34 74.6 12.0 4.0 False
2040 4,5-Dehydro-D-Glucuronic Acid C6H8O6 4.0 5.0 176.12 -1.97 107.22 1.0 5.0 True
2041 Palmitoyl-Linoleoyl Phosphatidylcholine C42H80NO8P 0.0 8.0 758.07 10.94 111.19 38.0 4.0 False
2042 N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine C23H27N3O6 5.0 5.0 441.48 0.72 158.82 13.0 4.0 False
2043 4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium C6H15BNO3 1.0 3.0 160.0 -0.94 55.33 5.0 5.0 True
2044 5-monophosphate-9-beta-D-ribofuranosyl xanthine C10H14N4O9P 7.0 7.0 365.22 -3.44 201.84 4.0 4.0 False
2045 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium C17H19N2 0.0 1.0 251.35 3.45 16.77 0.0 5.0 True
2046 Methyl Methylsulfinylmethyl Sulfide C3H8OS2 0.0 2.0 124.23 0.69 17.07 2.0 5.0 True
2047 beta-D-galactose 6-phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
2048 Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate C31H41FN4O7 3.0 8.0 600.69 3.05 156.7 16.0 4.0 False
2049 Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate C28H43N5O23P2 12.0 20.0 879.61 -5.3 427.66 20.0 4.0 False
2050 Cyclic GMP C10H12N5O7P 4.0 10.0 345.21 -1.52 174.81 1.0 4.0 False
2051 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid C22H21Cl2NO5 2.0 4.0 450.32 5.87 88.76 10.0 4.0 False
2052 Alpha-D-Galactose-1-Phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
2053 2-deoxy-2-fluoro-alpha-D-mannosyl fluoride C6H10F2O4 3.0 4.0 184.14 -1.27 69.92 1.0 5.0 True
2054 5,6-dihydroxy-NADP C21H32N7O19P3 11.0 21.0 779.44 -4.4 404.61 13.0 4.0 False
2055 N-beta-D-glucopyranosylacetamide C8H15NO6 5.0 6.0 221.21 -3.08 119.25 2.0 5.0 True
2056 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol C9H17NO6S 5.0 7.0 267.3 -2.04 133.24 6.0 5.0 True
2057 Heparin Disaccharide I-S C12H15NO19S3 4.0 19.0 573.44 -7.46 330.6 10.0 4.0 False
2058 EM-1745 C37H51N5O7 5.0 12.0 677.84 4.54 186.07 12.0 4.0 False
2059 5-Iodo-2'-Deoxyuridine-5'-Monophosphate C9H12IN2O8P 4.0 7.0 434.08 -1.1 151.08 4.0 4.0 False
2060 Isopropyl alcohol C3H8O 1.0 1.0 60.1 0.39 20.23 0.0 6.0 True
2061 1-Hydroxyamine-2-Isobutylmalonic Acid C7H13NO4 3.0 3.0 175.18 0.24 86.63 4.0 4.0 True
2062 Triethylene glycol C6H14O4 2.0 4.0 150.17 -1.0 58.92 7.0 5.0 True
2063 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid C13H18N2O10P2 6.0 7.0 424.24 0.46 207.07 9.0 5.0 False
2064 Carbenoxolone C34H50O7 2.0 5.0 570.77 6.83 117.97 5.0 4.0 False
2065 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid C29H21Cl2NO4S 1.0 4.0 550.46 7.81 70.75 8.0 4.0 False
2066 Flavin-N7 protonated-adenine dinucleotide C27H34N9O15P2 9.0 20.0 786.56 -3.13 364.55 13.0 4.0 False
2067 Deoxyuridine-5'-Triphosphate C9H15N2O14P3 6.0 11.0 468.14 -1.47 244.14 8.0 4.0 False
2068 (R)-2-Hydroxy-3-Sulfopropanoic Acid C3H6O6S 3.0 4.0 170.14 -1.68 111.9 3.0 4.0 True
2069 2-Aminothiazoline C3H6N2S 1.0 3.0 102.16 0.05 38.38 0.0 5.0 True
2070 RU83876 C30H35N3O9P2 6.0 5.0 643.57 1.7 193.57 10.0 4.0 False
2071 S-(D-Carboxybutyl)-L-Homocysteine C9H17NO4S 3.0 4.0 235.31 0.78 100.62 9.0 5.0 True
2072 NADPH C21H30N7O17P3 9.0 19.0 745.42 -2.57 364.15 13.0 4.0 False
2073 Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin C24H28BrNO2 0.0 3.0 442.4 6.92 25.61 11.0 5.0 False
2074 N-Acetyl-Serine C5H9NO4 3.0 3.0 147.13 -1.43 86.63 3.0 4.0 True
2075 Mdl 101,146 C29H37F5N4O6 2.0 6.0 632.63 2.81 125.12 10.0 4.0 False
2076 2-Methoxyestradiol C19H26O3 2.0 3.0 302.41 3.62 49.69 1.0 5.0 True
2077 3,6,9,12,15-Pentaoxaheptadecane C12H26O5 0.0 5.0 250.33 1.11 46.15 14.0 5.0 False
2078 Selenocysteine C3H7NO2Se 2.0 2.0 168.05 -1.28 63.32 2.0 5.0 True
2079 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside C20H36O12 7.0 12.0 468.5 -2.48 195.6 12.0 4.0 False
2080 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid C11H19N2O7P 4.0 6.0 322.25 0.44 156.11 6.0 5.0 False
2081 Monofluorophosphate ion FO3P 0.0 3.0 97.97 -1.22 63.19 0.0 5.0 True
2082 Nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline C26H35N8O18P2 11.0 21.0 809.55 -4.61 418.88 16.0 4.0 False
2083 N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide C15H22N2O5S2 2.0 6.0 374.48 1.48 95.94 4.0 4.0 True
2084 3-(Benzyloxy)Pyridin-2-Amine C12H12N2O 1.0 3.0 200.24 2.24 48.14 3.0 5.0 True
2085 Heparin Disaccharide Iii-S C12H16NO16S2 5.0 16.0 494.39 -6.94 284.4 8.0 4.0 False
2086 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine C25H25N7 3.0 6.0 423.52 4.18 97.54 6.0 5.0 True
2087 Adenosine-5'-Rp-Alpha-Thio-Triphosphate C10H16N5O12P3S 7.0 14.0 523.25 -1.51 262.06 8.0 3.0 False
2088 4-Imidazolmethylene-5-Imidazolone Chromophore C11H15N5O4 4.0 6.0 281.27 -2.03 144.9 6.0 4.0 False
2089 Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose C13H24O11 7.0 11.0 356.32 -4.74 178.53 5.0 5.0 False
2090 LY374571 C17H19N7O7 8.0 8.0 433.38 -0.37 242.62 8.0 4.0 False
2091 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine C18H23N5O2 1.0 7.0 341.42 2.82 88.08 7.0 5.0 True
2092 Bis-Napthyl Beta-Ketophosphonic Acid C22H17O4P 2.0 2.0 376.35 5.09 74.6 4.0 4.0 False
2093 S-Methyl Thiocysteine Group C4H9NO2S2 2.0 4.0 167.25 0.41 63.32 4.0 5.0 True
2094 Aminobenzoic acid C7H7NO2 2.0 2.0 137.14 0.97 63.32 1.0 5.0 True
2095 2'-Monophosphoadenosine-5'-Diphosphate C10H16N5O13P3 7.0 13.0 507.18 -1.63 279.13 8.0 4.0 False
2096 2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid C7H16NO6P 2.0 6.0 241.18 0.6 108.08 8.0 4.0 True
2097 1,10-Phenanthroline C12H8N2 0.0 2.0 180.21 2.78 25.78 0.0 5.0 True
2098 CRA_10762 C20H15ClN4O 4.0 3.0 362.82 4.54 98.78 3.0 4.0 True
2099 (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine C16H25N3O7S2 3.0 7.0 435.52 0.05 142.11 9.0 4.0 False
2100 N-Acetyl-L-Citrulline C8H15N3O4 4.0 3.0 217.22 -0.98 121.52 6.0 4.0 True
2101 3-Aza-2,3-Dihydrogeranyl Diphosphate C9H18NO7P2 0.0 8.0 314.19 -0.4 125.02 9.0 4.0 True
2102 Nz-(1-Carboxyethyl)-Lysine C9H18N2O4 4.0 4.0 218.25 -0.37 112.65 8.0 5.0 True
2103 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid C6H15NO6S 5.0 6.0 229.25 -2.82 127.09 7.0 4.0 True
2104 2,5-Dimethylpyrimidin-4-Amine C6H9N3 1.0 3.0 123.16 0.68 51.8 0.0 5.0 True
2105 Adenosine monotungstate C10H14N5O7W 5.0 10.0 500.09 -2.73 186.07 4.0 5.0 False
2106 Xylose-Derived Imidazole C7H10N2O3 3.0 5.0 170.17 -1.35 78.51 0.0 5.0 True
2107 Myricetin C15H10O8 6.0 8.0 318.24 1.69 151.59 1.0 5.0 False
2108 D-gluconhydroximo-1,5-lactam C6H12N2O5 6.0 7.0 192.17 -3.18 125.54 1.0 5.0 False
2109 Guanine C5H5N5O 3.0 4.0 151.13 -0.77 100.45 0.0 4.0 True
2110 MMI-175 C38H62N6O8 7.0 8.0 730.95 2.68 204.06 14.0 4.0 False
2111 Beta-D-Glucose C6H12O6 5.0 6.0 180.16 -3.22 110.38 1.0 5.0 True
2112 Deoxyinosine C10H12N4O4 3.0 7.0 252.23 -1.24 113.26 2.0 5.0 True
2113 nor-NOHA C5H12N4O3 6.0 4.0 176.18 -1.71 131.46 4.0 4.0 False
2114 Namn C11H14NO9P 4.0 7.0 335.21 -2.23 160.46 5.0 5.0 False
2115 Tolrestat C16H14F3NO3S 1.0 3.0 357.35 3.56 49.77 4.0 4.0 True
2116 (E)-2-Fluoro-P-Hydroxycinnamate C9H6FO3 1.0 2.0 181.14 1.16 60.36 2.0 5.0 True
2117 D-threo-neopterin C9H11N5O4 5.0 8.0 253.22 -2.32 158.24 3.0 4.0 False
2118 Leucine Phosphonic Acid C5H14NO3P 3.0 2.0 167.15 0.49 83.55 3.0 5.0 True
2119 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine C27H34Cl2N6 2.0 6.0 513.52 6.94 67.66 7.0 5.0 False
2120 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide C18H21BrN4O 3.0 2.0 389.3 1.03 73.7 4.0 4.0 True
2121 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One C10H16N6O3 5.0 8.0 268.28 -2.36 142.08 6.0 4.0 False
2122 D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate C6H14O10P2 6.0 6.0 308.12 -2.24 173.98 5.0 5.0 False
2123 Oxiranpseudoglucose C7H12O5 4.0 5.0 176.17 -2.4 93.45 1.0 5.0 True
2124 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol C15H18N2O4 2.0 6.0 290.32 0.02 82.54 5.0 4.0 True
2125 Methylethylamine C3H9N 1.0 1.0 59.11 0.23 12.03 1.0 5.0 True
2126 O-(N-acetyl-alpha-D-galactosaminyl)-L-serine C11H20N2O8 6.0 8.0 308.29 -3.64 171.57 6.0 4.0 False
2127 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine C19H18N4O 4.0 3.0 318.38 2.83 104.99 4.0 4.0 True
2128 L-Rhamnitol C6H14O5 5.0 5.0 166.17 -2.56 101.15 4.0 5.0 True
2129 ES-936 C18H16N2O6 0.0 7.0 356.33 2.73 100.67 5.0 4.0 True
2130 4-Hydroxy-1,2,5-oxadiazole-3-carboxylic acid C3H2N2O4 2.0 5.0 130.06 -0.53 96.45 1.0 4.0 True
2131 5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine C15H14N4O2 2.0 6.0 282.3 2.6 96.28 3.0 5.0 True
2132 2-Fluoroaniline C6H6FN 1.0 1.0 111.12 1.41 26.02 0.0 5.0 True
2133 1-Deoxy-1-Thio-Heptaethylene Glycol C14H30O7S 2.0 8.0 342.45 0.01 75.61 19.0 5.0 False
2134 12-Bromododecanoic Acid C12H23BrO2 1.0 1.0 279.22 4.37 37.3 11.0 4.0 False
2135 N-Valeric Acid C5H10O2 1.0 1.0 102.13 1.26 37.3 3.0 5.0 True
2136 6-O-Cyclohexylmethyl Guanine C12H17N5O 2.0 5.0 247.3 1.89 89.71 3.0 5.0 True
2137 (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol C10H22N2O2 4.0 4.0 202.3 -0.06 78.51 7.0 5.0 True
2138 (1r,4s)-2-Azabornane C9H17N 1.0 1.0 139.24 1.78 12.03 0.0 5.0 True
2139 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide C14H21N4O8P2S 4.0 9.0 467.36 1.04 186.04 9.0 4.0 False
2140 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 C29H40N4O7S 4.0 7.0 588.73 1.34 168.13 10.0 4.0 False
2141 Tetrahydropyran C5H10O 0.0 1.0 86.13 1.19 9.23 0.0 6.0 True
2142 Hydroxyethylcysteine C5H11NO3S 3.0 4.0 165.21 -0.88 83.55 5.0 5.0 True
2143 Cyclo(his-pro) C11H14N4O2 2.0 3.0 234.26 -0.56 78.09 2.0 4.0 True
2144 N-Octyl-2-Hydroxyethyl Sulfoxide C10H22O2S 1.0 2.0 206.35 2.09 37.3 9.0 4.0 True
2145 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine C10H14IN5O4 5.0 9.0 395.16 -1.74 136.99 2.0 5.0 True
2146 2,4,6-Tribromophenol C6H3Br3O 1.0 1.0 330.8 3.68 20.23 0.0 5.0 True
2147 (R,R)-2,3-Butanediol C4H10O2 2.0 2.0 90.12 -0.25 40.46 1.0 5.0 True
2148 Ethyl Oxo(Piperidin-1-Yl)Acetate C9H15NO3 0.0 3.0 185.22 0.56 46.61 1.0 4.0 True
2149 [[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid, C9H10N2O3 3.0 3.0 194.19 0.17 92.42 2.0 4.0 True
2150 Uridine-5'-diphosphate-mannose C15H24N2O17P2 9.0 16.0 566.3 -4.79 296.99 9.0 4.0 False
2151 Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside C13H24O10S 7.0 11.0 372.39 -4.03 169.3 5.0 5.0 False
2152 Thiopyrophosphate H3O6P2S 3.0 4.0 193.03 -1.33 110.05 2.0 4.0 True
2153 Geldanamycin C29H40N2O9 3.0 9.0 560.64 2.41 163.48 4.0 4.0 False
2154 Hexadecyl Octanoate C23H46O2 0.0 2.0 354.62 7.98 26.3 20.0 4.0 False
2155 Carboxyatractyloside C31H46O19S2 6.0 15.0 786.82 1.62 296.25 13.0 4.0 False
2156 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline C18H21N5O2 2.0 7.0 339.4 2.45 99.52 5.0 5.0 True
2157 Quinaldic Acid C10H7NO2 1.0 2.0 173.17 1.93 50.19 1.0 4.0 True
2158 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide C14H13FN2O3S 2.0 3.0 308.33 1.4 89.26 4.0 4.0 True
2159 Trehalose-6-Phosphate C12H23O14P 9.0 12.0 422.28 -5.28 236.06 6.0 5.0 False
2160 Cytidine-5'-Triphosphate C9H16N3O14P3 7.0 13.0 483.16 -2.21 270.42 8.0 4.0 False
2161 RU90395 C35H36FN3O9 4.0 7.0 661.68 3.22 179.41 12.0 4.0 False
2162 {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid C9H23NO13P2 10.0 10.0 415.23 -4.71 248.91 12.0 5.0 False
2163 4-(2-Thienyl)Butyric Acid C8H10O2S 1.0 2.0 170.23 2.16 37.3 4.0 4.0 True
2164 Aminomethylcyclohexane C7H16N 1.0 0.0 114.21 0.81 27.64 1.0 5.0 True
2165 {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid C27H33N3O9 6.0 6.0 543.57 1.82 191.36 16.0 4.0 False
2166 (5r)-5-Amino-6-Hydroxyhexylcarbamic Acid C7H16N2O3 4.0 3.0 176.22 -0.26 95.58 6.0 5.0 True
2167 3-O-Methylfructose in Linear Form C7H14O6 4.0 6.0 194.18 -2.72 107.22 6.0 4.0 True
2168 2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione C9H12N4O2 3.0 3.0 208.22 0.28 94.4 3.0 4.0 True
2169 Dioxyselenocysteine C3H7NO4Se 2.0 4.0 200.05 -1.52 97.46 3.0 4.0 True
2170 Methicillin Acyl-Serine C20H25N3O9S 3.0 12.0 483.5 -2.31 195.66 10.0 4.0 False
2171 2-Deoxy-2-Amino Glucitol-6-Phosphate C6H16NO8P 7.0 7.0 261.17 -3.5 173.7 7.0 5.0 False
2172 Glutamine hydroxamate C5H10N2O4 4.0 4.0 162.14 -1.32 112.65 4.0 4.0 True
2173 3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione C8H12N2O8 6.0 8.0 264.19 -3.9 159.79 1.0 4.0 False
2174 N-Tridecanoic Acid C13H26O2 1.0 1.0 214.35 4.38 37.3 11.0 5.0 False
2175 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid C28H29N3O4S 3.0 4.0 503.62 4.53 102.5 8.0 4.0 False
2176 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid C19H18O6 2.0 4.0 342.35 2.6 93.06 7.0 5.0 True
2177 B-nonylglucoside C15H30O6 4.0 6.0 306.4 0.55 99.38 10.0 5.0 False
2178 Thymidine 5'-triphosphate C10H17N2O14P3 6.0 11.0 482.17 -1.16 244.14 8.0 4.0 False
2179 Antimonous acid H3O3Sb 3.0 3.0 172.78 -2.05 60.69 0.0 5.0 True
2180 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate C9H12N5O6P 4.0 9.0 317.2 -1.22 165.84 3.0 5.0 False
2181 Fluoresceinylthioureido C23H18N2O5S 4.0 5.0 434.47 4.27 111.8 4.0 3.0 True
2182 Aracytidine 5'-monophosphate C9H14N3O8P 5.0 9.0 323.2 -2.45 177.36 4.0 4.0 False
2183 Undecyl-Phosphinic Acid Butyl Ester C15H33O2P 0.0 2.0 276.4 5.81 26.3 14.0 4.0 False
2184 S-(2,4-dinitrophenyl)glutathione C16H19N5O10S 5.0 10.0 473.42 -0.53 245.1 13.0 4.0 False
2185 4-guanidinobenzoic acid C8H9N3O2 4.0 2.0 179.18 0.69 99.2 2.0 4.0 True
2186 Hydrogenobyrinic acid C45H60N4O14 8.0 11.0 880.99 5.92 310.21 18.0 5.0 False
2187 S-Methyl Phosphocysteine C4H10NO5PS 4.0 4.0 215.17 -0.73 120.85 5.0 5.0 True
2188 Thiocoumarin C14H17NO2S 0.0 4.0 263.36 2.59 29.54 5.0 4.0 True
2189 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine C15H14N3O 4.0 1.0 252.3 1.0 87.63 2.0 5.0 True
2190 Benzylamine C7H9N 1.0 1.0 107.16 1.15 26.02 1.0 5.0 True
2191 Methoxy arachidonyl fluorophosphonate C21H36FO2P 0.0 2.0 370.49 7.94 26.3 16.0 4.0 False
2192 BMS-181156 C24H26O3 1.0 2.0 362.47 5.63 54.37 4.0 4.0 False
2193 L-methionine (S)-S-oxide C5H11NO3S 1.0 3.0 165.21 -2.88 84.84 4.0 4.0 True
2194 12-Phenylheme C40H38FeN4O4 2.0 6.0 694.61 5.62 92.63 9.0 5.0 False
2195 4,6-dideoxy-4-amino-beta-D-glucopyranoside C6H13NO4 4.0 5.0 163.17 -2.23 95.94 0.0 5.0 True
2196 D-Glycero-D-Mannopyranose-7-Phosphate C7H15O10P 7.0 8.0 290.16 -3.74 177.14 4.0 5.0 False
2197 Nojirimycine Tetrazole C6H10N4O4 4.0 8.0 202.17 -3.02 124.52 1.0 5.0 True
2198 7,8-dihydroinosine C10H14N4O5 5.0 8.0 270.25 -2.6 130.94 2.0 4.0 True
2199 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine C24H24N4O 3.0 3.0 384.48 4.38 91.33 4.0 4.0 True
2200 BMSC-0013 C14H26N2O8 6.0 8.0 350.37 -2.18 157.58 8.0 4.0 False
2201 Deoxyamidinoproclavaminic acid C9H16N4O3 4.0 3.0 228.25 -1.06 119.51 6.0 4.0 True
2202 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide C33H52N6O4 5.0 7.0 596.82 2.93 151.37 19.0 4.0 False
2203 (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide C19H21N3O3S 2.0 4.0 371.46 2.35 94.19 6.0 4.0 True
2204 (S)-4-bromo-3-hydroxy-3-methylbutyl diphosphate C5H13BrO8P2 4.0 5.0 343.0 0.75 133.52 7.0 4.0 True
2205 N-Benzylformamide C8H9NO 1.0 1.0 135.17 0.93 29.1 3.0 5.0 True
2206 Phosphonothreonine C4H10NO6P 4.0 4.0 199.1 -1.1 130.08 4.0 5.0 True
2207 Etheno-NAD C23H27N7O14P2 6.0 18.0 687.45 -2.98 299.48 11.0 4.0 False
2208 Cytidine 5'-diphosphoglycerol C12H21N3O13P2 7.0 14.0 477.26 -2.95 253.35 10.0 4.0 False
2209 Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid C20H31N4O16P 10.0 17.0 614.45 -5.27 322.91 11.0 4.0 False
2210 2-Hydroxyethyl Disulfide C4H10O2S2 2.0 4.0 154.26 0.35 40.46 5.0 5.0 True
2211 1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly) C12H21N3O4 3.0 6.0 271.32 -1.13 116.22 6.0 4.0 True
2212 9-Methylguanine C6H7N5O 2.0 5.0 165.16 -0.76 89.59 0.0 5.0 True
2213 (Diaminomethyl-Methyl-Amino)-Acetic Acid C4H11N3O2 3.0 4.0 133.15 -1.8 92.58 3.0 5.0 True
2214 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine C25H30ClN5O 2.0 6.0 452.0 4.61 76.3 7.0 5.0 True
2215 Ghavamiol C9H18NO9S 5.0 10.0 316.31 -3.77 182.8 7.0 5.0 False
2216 Hydantocidin-5'-phosphate C7H11N2O9P 6.0 7.0 298.14 -3.25 174.65 3.0 4.0 False
2217 (S)-3-phenyllactic acid C9H10O3 2.0 2.0 166.18 0.67 57.53 3.0 5.0 True
2218 9-(4-hydroxybutyl)-N2-phenylguanine C15H17N5O2 3.0 6.0 299.33 1.64 95.83 6.0 5.0 True
2219 1-Deoxy-D-xylulose 5-phosphate C5H11O7P 4.0 5.0 214.11 -1.59 124.29 5.0 4.0 True
2220 L-Alpha-Glycerophosphorylserine C6H14NO8P 5.0 7.0 259.15 -2.11 159.54 8.0 4.0 False
2221 Carba-nicotinamide-adenine-dinucleotide C22H30N7O13P2 8.0 16.0 662.47 -2.35 309.03 11.0 4.0 False
2222 Dinor-N(Omega)-Hydroxy-L-Arginine C4H10N4O3 5.0 4.0 162.15 -2.31 133.96 3.0 5.0 True
2223 6-(Dihydroxy-Isobutyl)-Thymine C9H14N2O4 4.0 4.0 214.22 -1.49 106.18 4.0 4.0 True
2224 N(2)-succinyl-L-arginine C10H18N4O5 6.0 4.0 274.28 -1.32 165.6 9.0 3.0 False
2225 8-hydroxy-2'-deoxyguanosine C10H13N5O5 5.0 9.0 283.24 -1.95 159.51 2.0 4.0 False
2226 4-(Carboxyvin-2-Yl)Phenylboronic Acid C9H9BO4 3.0 3.0 191.98 -0.54 77.76 3.0 5.0 True
2227 [3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid C21H25N2O5P 3.0 4.0 416.41 2.97 114.78 9.0 5.0 True
2228 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) C37H44N4O3 1.0 5.0 592.78 6.83 78.53 13.0 4.0 False
2229 2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid C20H33NO3 2.0 3.0 335.49 3.73 72.55 11.0 5.0 False
2230 Isopentyl Pyrophosphate C5H14O7P2 3.0 4.0 248.11 1.26 113.29 6.0 4.0 True
2231 Farnesol C15H26O 1.0 1.0 222.37 4.4 20.23 7.0 5.0 True
2232 5'-O-(L-Prolylsulfamoyl)adenosine C15H21N7O7S 5.0 13.0 443.44 -2.84 203.81 6.0 4.0 False
2233 2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine C23H22N2O6 5.0 7.0 422.44 2.78 142.11 9.0 5.0 False
2234 1,6-Fructose Diphosphate (Linear Form) C6H14O12P2 7.0 8.0 340.11 -3.14 211.28 9.0 4.0 False
2235 Thymol C10H14O 1.0 1.0 150.22 2.82 20.23 1.0 5.0 True
2236 (2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate C9H6O5P 0.0 5.0 225.12 0.88 83.5 4.0 4.0 True
2237 sn-glycerol 3-phosphate C3H9O6P 4.0 4.0 172.07 -1.55 107.22 4.0 5.0 True
2238 (R)-carnitinyl-CoA betaine C28H49N8O18P3S 9.0 21.0 910.73 -2.51 386.69 23.0 4.0 False
2239 D-Glutamic Acid C5H9NO4 3.0 3.0 147.13 -0.74 100.62 4.0 5.0 True
2240 N-Acetylalanine C5H9NO3 2.0 2.0 131.13 -0.4 66.4 2.0 5.0 True
2241 Indirubin-5-sulphonate C16H10N2O5S 3.0 5.0 342.33 1.9 112.57 1.0 4.0 True
2242 Ditiocarb C5H11NS2 1.0 1.0 149.28 1.54 3.24 2.0 5.0 True
2243 Flaviolin C10H6O5 3.0 5.0 206.15 0.92 94.83 0.0 4.0 True
2244 Phosphonopyruvate C3H5O6P 3.0 3.0 168.04 -1.18 111.9 3.0 4.0 True
2245 2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium C13H21N6O4S 4.0 10.0 357.42 -1.83 154.56 6.0 5.0 False
2246 2',3'-O-{4-[Hydroxy(oxido)-λ5-azanylidene]-2,6-dinitro-2,5-cyclohexadiene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate) C16H17N8O19P3 6.0 20.0 718.27 -1.2 389.71 10.0 4.0 False
2247 D-galactohydroximo-1,5-lactam C6H12N2O5 6.0 7.0 192.17 -3.18 125.54 1.0 5.0 False
2248 CRA_10655 C19H20N4O2 3.0 3.0 336.4 1.09 112.58 4.0 5.0 True
2249 Cyclic adenosine monophosphate C10H12N5O6P 3.0 10.0 329.21 -0.82 154.84 1.0 4.0 False
2250 Tetrazolyl Histidine C7H9N7O 2.0 7.0 207.2 -1.55 115.37 4.0 5.0 True
2251 (2R,4S,5R,6R)-5-Acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid C13H23N3O5 3.0 5.0 301.34 -1.07 121.96 5.0 4.0 True
2252 gamma-Aminobutyric acid C4H9NO2 2.0 2.0 103.12 -0.19 63.32 3.0 5.0 True
2253 Isobutyric acid C4H8O2 1.0 1.0 88.11 0.73 37.3 1.0 5.0 True
2254 2,4,6-Triaminoquinazoline C8H9N5 3.0 5.0 175.2 0.38 103.84 0.0 5.0 True
2255 2-Allylphenol C9H10O 1.0 1.0 134.18 2.12 20.23 2.0 5.0 True
2256 Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide C13H21N3O5S 3.0 6.0 331.39 -0.94 133.74 10.0 4.0 False
2257 D-glyceraldehyde C3H6O3 2.0 3.0 90.08 -1.46 57.53 2.0 5.0 True
2258 2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine C20H22N2O6 5.0 7.0 386.4 1.93 142.11 9.0 5.0 False
2259 N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide C14H13N5O 1.0 5.0 267.29 2.06 72.18 2.0 4.0 True
2260 10-formyl-5,8,10-trideazafolic acid C23H22N4O8 6.0 7.0 482.45 0.96 212.77 10.0 4.0 False
2261 4-Hydroxybutan-1-Aminium C4H12NO 2.0 1.0 90.15 -1.0 47.87 3.0 5.0 True
2262 (4s)-5-Fluoro-L-Leucine C6H12FNO2 2.0 2.0 149.16 0.39 63.32 4.0 5.0 True
2263 Pyrrole-2-Carboxylate C5H5NO2 2.0 1.0 111.1 0.71 53.09 1.0 4.0 True
2264 N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine C23H27BrN2OS 0.0 4.0 459.45 6.78 25.36 11.0 5.0 False
2265 Fexaramine C32H36N2O3 0.0 4.0 496.65 6.72 49.85 8.0 4.0 False
2266 Vorinostat C14H20N2O3 3.0 3.0 264.32 2.47 78.43 8.0 4.0 True
2267 Guanosine-5'-Diphosphate-Rhamnose C16H25N5O15P2 9.0 17.0 589.34 -3.6 311.49 8.0 4.0 False
2268 D-glucitol 6-phosphate C6H15O9P 7.0 7.0 262.15 -3.47 167.91 7.0 5.0 False
2269 3'-O-Acetylthymidine-5'-diphosphate C12H18N2O12P2 4.0 10.0 444.23 -0.71 203.68 7.0 4.0 False
2270 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine C20H21ClFN5O3 1.0 8.0 433.87 3.23 97.31 8.0 4.0 True
2271 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine C23H24N4O 4.0 3.0 372.47 3.97 91.0 4.0 4.0 True
2272 Geranyl Diphosphate C10H20O7P2 3.0 4.0 314.21 2.91 113.29 8.0 4.0 True
2273 Glutathionylspermidine disulfide C34H66N12O10S2 14.0 16.0 867.11 -4.38 377.34 37.0 4.0 False
2274 UDP-6-sulfoquinovose C15H24N2O19P2S 9.0 17.0 630.37 -4.9 331.13 10.0 4.0 False
2275 SP4160 C33H42Cl2N8O4 4.0 7.0 685.66 4.44 169.96 12.0 4.0 False
2276 D-Phenylalanine C9H11NO2 2.0 2.0 165.19 0.64 63.32 3.0 5.0 True
2277 Phosphoramidon C23H34N3O10P 8.0 8.0 543.51 0.23 210.67 11.0 4.0 False
2278 N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine C21H24N2O4S 4.0 4.0 400.5 1.84 95.5 9.0 4.0 True
2279 6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine C17H33N5 4.0 5.0 307.49 0.76 79.34 2.0 5.0 True
2280 [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron C13H19BClN2O6 5.0 6.0 345.57 -0.72 142.11 8.0 4.0 False
2281 Beta-D-Fructopyranose C6H12O6 5.0 6.0 180.16 -3.22 110.38 1.0 5.0 True
2282 Quinonoid 7,8-Tetrahydrobiopterin C9H13N5O3 4.0 7.0 239.24 -3.28 136.95 2.0 4.0 True
2283 Hexanoyl-CoA C27H46N7O17P3S 9.0 19.0 865.69 0.25 363.63 23.0 4.0 False
2284 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide C16H25N3O3 3.0 4.0 307.39 1.94 81.67 9.0 4.0 True
2285 8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid C12H13NO4 3.0 4.0 235.24 1.28 90.65 2.0 5.0 True
2286 PD173955 C21H16Cl2N4OS 1.0 6.0 443.36 5.77 59.81 4.0 4.0 False
2287 Peldesine C12H11N5O 3.0 4.0 241.25 0.82 100.45 2.0 4.0 True
2288 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate C10H14N2O10P2 4.0 8.0 384.17 -0.48 177.38 6.0 4.0 False
2289 PD150606 C9H9IO2S 2.0 2.0 308.14 2.22 37.3 3.0 5.0 True
2290 Allysine C6H11NO3 2.0 3.0 145.16 -0.23 80.39 5.0 4.0 True
2291 1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-propoxy-ethoxy-ethoxy]-propyl-]amino-carbonyloxy)-2-amino-propane C79H123N15O32 17.0 41.0 1794.93 -2.95 644.62 62.0 4.0 False
2292 2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate C19H25N8O9P 5.0 16.0 540.43 -1.32 245.21 8.0 4.0 False
2293 BV2 C51H79N11O22 13.0 27.0 1198.25 -4.4 458.88 30.0 4.0 False
2294 F-Loop of Vitamin B12 C3H10NO 2.0 1.0 76.12 -1.39 47.87 1.0 5.0 True
2295 Mesoheme C34H32FeN4O4 2.0 6.0 616.5 2.32 94.32 8.0 5.0 False
2296 N-[(6S)-6-Carboxy-6-(glycylamino)hexanoyl]-D-alanyl-D-alanine C15H26N4O7 6.0 6.0 374.39 -1.83 187.92 12.0 4.0 False
2297 Acrylic Acid C3H4O2 1.0 1.0 72.06 0.26 37.3 1.0 4.0 True
2298 Pentaglyme C12H26O6 0.0 6.0 266.33 0.35 55.38 15.0 5.0 False
2299 N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide C30H37Cl2N7O6 5.0 8.0 662.58 3.98 188.8 12.0 4.0 False
2300 (6Z)-6-{[(1Z)-1-{[(1R)-1-Carboxy-2-methyl-2-propen-1-yl]imino}-1-hydroxy-3-sulfanyl-2-propanyl]imino}-6-hydroxynorleucine C14H23N3O6S 6.0 6.0 361.42 0.81 165.8 11.0 5.0 False
2301 N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine C17H20N6O2 2.0 8.0 340.39 1.84 112.41 5.0 5.0 True
2302 4-(Hydroxymethyl)Benzamidine C8H10N2O 3.0 2.0 150.18 0.46 70.1 2.0 4.0 True
2303 4,7-Dimethyl-[1,10]Phenanthroline C14H12N2 0.0 2.0 208.26 3.4 25.78 0.0 5.0 True
2304 Colforsin C22H34O7 3.0 7.0 410.51 1.52 113.29 2.0 4.0 True
2305 (2R)-2-[(1R)-1-{[(2S)-2-Carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid C18H18N2O9 4.0 8.0 406.35 -0.34 171.82 8.0 4.0 False
2306 Se-Ethyl-Isoselenourea C3H8N2Se 2.0 1.0 151.07 0.02 49.87 2.0 5.0 True
2307 Abequose C6H12O4 3.0 4.0 148.16 -1.16 69.92 0.0 5.0 True
2308 5,6-Dimethylbenzimidazole C9H10N2 1.0 1.0 146.19 2.18 28.68 0.0 5.0 True
2309 Carbaphosphonate C8H15O8P 6.0 5.0 270.17 -1.89 155.52 3.0 5.0 False
2310 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid C15H14O8 3.0 7.0 322.27 1.51 126.43 2.0 4.0 True
2311 2'-Deoxycytidine C9H13N3O4 3.0 7.0 227.22 -1.53 110.6 2.0 4.0 True
2312 (2R,3S,5S)-2-(Hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]-3-pyrrolidiniumyl 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranoside C16H30N3O14S2 8.0 12.0 552.56 -6.16 271.93 11.0 4.0 False
2313 alpha,beta-Methyleneadenosine 5'-triphosphate C11H18N5O12P3 7.0 13.0 505.21 -1.52 269.9 8.0 4.0 False
2314 [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala C19H28N2O4S 4.0 4.0 380.51 2.18 95.5 11.0 4.0 False
2315 N-Alpha-Acetyl-3,5-Diiodotyrosylglycine C13H14I2N2O5 4.0 4.0 532.07 0.85 115.73 6.0 4.0 False
2316 2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One C12H16N4OS 3.0 5.0 264.35 1.73 97.79 4.0 5.0 True
2317 Oseltamivir acid C14H24N2O4 3.0 4.0 284.36 0.81 101.65 6.0 5.0 True
2318 4-Hydroxyphenylglycine C8H9NO3 3.0 3.0 167.16 0.48 83.55 2.0 5.0 True
2319 AL7182 C13H14N2O5S3 1.0 6.0 374.47 1.16 106.77 3.0 4.0 True
2320 1-Amino-6-Cyclohex-3-Enylmethyloxypurine C13H18N4O 2.0 4.0 246.31 2.5 76.82 3.0 5.0 True
2321 2-Deoxy-Glucose-6-Phosphate C6H13O8P 5.0 6.0 244.14 -2.08 136.68 3.0 5.0 True
2322 2-Butanol C4H10O 1.0 1.0 74.12 0.78 20.23 1.0 5.0 True
2323 Adenosine Phosphonoacetic Acid C12H16N5O8P 5.0 11.0 389.26 -2.25 203.14 5.0 4.0 False
2324 N-[(1R,2R)-1,3-Dihydroxy-1-(4-nitrophenyl)-2-propanyl]acetamide C11H14N2O5 3.0 5.0 254.24 0.13 112.7 5.0 5.0 True
2325 4-Hydroxy-L-Threonine-5-Monophosphate C4H10NO7P 5.0 5.0 215.1 -2.13 150.31 5.0 5.0 False
2326 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide C14H9F5N2O3S 2.0 3.0 380.29 1.96 89.26 4.0 4.0 True
2327 Balanol Analog 1 C20H22N2O5 4.0 6.0 370.41 1.81 107.89 4.0 4.0 True
2328 Capric dimethyl amine oxide C12H27NO 0.0 1.0 201.35 3.7 23.06 9.0 5.0 True
2329 1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid C11H14BNO5 4.0 4.0 251.05 -0.56 106.86 5.0 5.0 True
2330 Compound 19 C27H29NO4S 2.0 6.0 463.6 5.93 62.16 6.0 5.0 False
2331 FR117016 C16H15N7S2 4.0 6.0 369.48 3.26 118.0 5.0 5.0 True
2332 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane C17H22Cl2N2O 1.0 3.0 341.28 5.05 38.05 8.0 5.0 False
2333 Ethyl Dimethyl Ammonio Propane Sulfonate C7H17NO3S 0.0 3.0 195.28 0.02 57.2 5.0 4.0 True
2334 12-Bromo-1-dodecanol C12H25BrO 1.0 1.0 265.24 4.27 20.23 11.0 5.0 False
2335 3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid C19H27N5O5S2 4.0 8.0 469.59 1.1 150.38 11.0 4.0 False
2336 Latrunculin A C22H31NO5S 2.0 6.0 421.56 3.86 84.86 1.0 4.0 True
2337 2-(Oxalyl-Amino)-Benzoic Acid C9H7NO5 3.0 3.0 209.16 0.41 103.7 2.0 4.0 True
2338 Aminophosphonic acid-guanylate ester C10H16N6O10P2 7.0 12.0 442.22 -2.49 258.36 6.0 4.0 False
2339 Homoserine Lactone C4H7NO2 1.0 3.0 101.11 -0.74 52.32 0.0 5.0 True
2340 (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid C8H15NO4 2.0 3.0 189.21 0.72 77.84 7.0 5.0 True
2341 Phenylferricrocin-iron C34H51FeN9O12 9.0 12.0 833.68 -2.53 296.22 14.0 4.0 False
2342 4,4'-Biphenyldiboronic Acid C12H12B2O4 4.0 4.0 241.85 -1.29 80.92 3.0 5.0 True
2343 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide C25H38N4O3 3.0 4.0 442.6 2.31 90.54 6.0 4.0 True
2344 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] C38H38F2N2O8 6.0 8.0 688.72 2.71 157.58 13.0 4.0 False
2345 L-xylitol 5-phosphate C5H13O8P 6.0 6.0 232.12 -2.83 147.68 6.0 5.0 False
2346 4-nitrophenyl-beta-D-galactoside C12H15NO8 4.0 8.0 301.25 -1.23 142.52 4.0 5.0 False
2347 Cibacron Blue C29H20ClN7O11S3 7.0 15.0 774.17 3.85 298.03 9.0 4.0 False
2348 N-[O-Phosphono-Pyridoxyl]-Isoleucine C14H23N2O7P 5.0 6.0 362.32 1.29 149.21 9.0 5.0 False
2349 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid C17H11NO8 2.0 7.0 357.27 3.04 128.36 3.0 5.0 True
2350 Oxaloacetate Ion C4H3O5 1.0 4.0 131.06 -2.22 94.5 3.0 4.0 True
2351 7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one C16H18O8 4.0 8.0 338.31 -0.72 129.59 3.0 4.0 True
2352 Fumagillin C26H34O7 1.0 6.0 458.55 3.92 97.89 10.0 4.0 False
2353 Heptanamide C7H15NO 1.0 1.0 129.2 1.44 43.09 5.0 5.0 True
2354 [[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate C9H12NO5P 3.0 3.0 245.17 1.05 95.86 4.0 4.0 True
2355 N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate C17H38NO3S 1.0 2.0 336.56 4.26 54.37 15.0 4.0 False
2356 N-omega-propyl-L-arginine C9H21N4O2 5.0 2.0 217.29 -2.43 115.34 7.0 5.0 True
2357 3,4-Epoxybutyl-Alpha-D-Glucopyranoside C10H18O7 4.0 7.0 250.25 -2.41 111.91 5.0 5.0 True
2358 Nitrosoethane C2H5NO 0.0 2.0 59.07 0.77 29.43 1.0 5.0 True
2359 N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide C13H13N3O 2.0 2.0 227.27 2.54 57.78 3.0 5.0 True
2360 (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium C7H16NO3 2.0 2.0 162.21 -0.47 57.53 4.0 5.0 True
2361 3-Amino-3-Oxopropanoic Acid C3H5NO3 2.0 2.0 103.08 -1.05 80.39 2.0 4.0 True
2362 Trichloroacetaldehyde C2HCl3O 0.0 1.0 147.39 1.56 17.07 0.0 5.0 True
2363 {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) C29H23F6N3O6P2 4.0 5.0 685.45 6.39 145.77 10.0 4.0 False
2364 L-[(N-Hydroxyamino)Carbonyl]Phenylalanine C10H12N2O4 4.0 3.0 224.22 0.37 98.66 4.0 4.0 True
2365 6-hydroxy-FAD C27H33N9O16P2 10.0 22.0 801.56 -2.72 383.16 13.0 4.0 False
2366 D-Aspartic Acid C4H7NO4 3.0 3.0 133.1 -1.13 100.62 3.0 5.0 True
2367 LY-294002 C19H17NO3 0.0 4.0 307.35 3.3 42.68 2.0 5.0 True
2368 Glucosamine 6-Phosphate C6H14NO8P 6.0 7.0 259.15 -3.14 162.7 3.0 5.0 False
2369 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside C12H13FN2O9 3.0 9.0 348.24 -0.34 165.43 5.0 5.0 False
2370 Cholic Acid C24H40O5 4.0 4.0 408.58 3.45 97.99 4.0 5.0 True
2371 Filaminast C15H20N2O4 1.0 5.0 292.33 2.84 83.14 5.0 5.0 True
2372 Adenosine-5'-diphosphate-2',3'-vanadate C10H13N5O12P2V 4.0 14.0 508.13 -1.01 244.74 6.0 4.0 False
2373 Novo Nordisk a/S Compound C9H6INO5 3.0 3.0 335.05 1.01 103.7 2.0 4.0 True
2374 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid C5H12NO4P 3.0 3.0 181.13 -0.31 100.62 4.0 4.0 True
2375 1-Butane Boronic Acid C4H11BO2 2.0 2.0 101.94 0.26 40.46 3.0 5.0 True
2376 (1R,2S)-2-Phenylcyclopropanaminium C9H12N 1.0 0.0 134.2 0.78 27.64 1.0 5.0 True
2377 (C8-R)-hydantocidin 5'-phosphate C13H22N3O13P 8.0 11.0 459.3 -3.66 246.86 10.0 4.0 False
2378 JE-2147 C32H37N3O5S 4.0 6.0 575.73 3.71 118.97 9.0 4.0 False
2379 RB106 C22H24N2O4S 3.0 4.0 412.51 2.46 86.71 7.0 4.0 True
2380 4-Deoxy-Alpha-D-Glucose C6H12O5 4.0 5.0 164.16 -2.19 90.15 1.0 5.0 True
2381 1-Methylimidazole C4H7N2 0.0 1.0 83.11 -0.16 19.07 0.0 5.0 True
2382 (4aS,6R,8aS)-11-[8-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)octyl]-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium C32H37N2O5 1.0 5.0 529.66 4.49 79.08 10.0 4.0 False
2383 4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid C9H14N2O3S 3.0 3.0 230.29 0.41 78.43 4.0 4.0 True
2384 (4-Hydroxymaltosephenyl)Glycine C20H29NO13 9.0 13.0 491.45 -4.23 241.85 8.0 5.0 False
2385 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol C11H26N2O6 8.0 8.0 282.34 -4.01 145.44 12.0 5.0 False
2386 D-naphthyl-1-acetamido boronic acid alanine C17H22BN2O6 5.0 6.0 361.18 -0.22 142.11 8.0 4.0 False
2387 beta-D-Galactosamine C6H13NO5 5.0 6.0 179.17 -3.25 116.17 1.0 5.0 True
2388 Cyanamide CH2N2 1.0 2.0 42.04 -0.57 49.81 0.0 5.0 True
2389 1,3-Dinitrobenzene C6H4N2O4 0.0 4.0 168.11 1.5 86.28 2.0 4.0 True
2390 2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium O19V7 0.0 17.0 660.58 -4.21 291.89 10.0 4.0 False
2391 Inhibitor Bea428 C42H52N6O8 6.0 10.0 768.91 6.14 215.06 19.0 5.0 False
2392 5'-O-(L-Cysteinylsulfamoyl)adenosine C13H19N7O7S2 6.0 14.0 449.47 -3.34 217.8 7.0 4.0 False
2393 3-Methylphenylalanine C10H13NO2 2.0 2.0 179.22 0.95 63.32 3.0 5.0 True
2394 Undecyl-Beta-D-Maltopyranoside C23H44O11 7.0 11.0 496.59 -0.84 178.53 15.0 5.0 False
2395 2,3-Didehydroalanine C3H5NO2 2.0 2.0 87.08 -0.46 63.32 1.0 5.0 True
2396 S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine C5H12N2O4S2 3.0 5.0 228.29 -1.58 123.48 6.0 4.0 True
2397 NU1025 C9H8N2O2 2.0 3.0 176.17 0.94 65.98 0.0 4.0 True
2398 Glycocholic acid C26H42NO6 4.0 6.0 464.62 1.23 129.92 6.0 4.0 True
2399 (4S,5S)-1,2-dithiane-4,5-diol C4H8O2S2 2.0 4.0 152.24 0.1 40.46 0.0 5.0 True
2400 Pantoyl Adenylate C16H24N5O10P 6.0 14.0 477.37 -1.93 232.6 8.0 4.0 False
2401 O1-Pentyl-Mannose C11H22O6 4.0 6.0 250.29 -1.01 99.38 6.0 5.0 True
2402 6-Aminohexyl-uridine-C1,5'-diphosphate C15H27N3O12P2 6.0 12.0 503.34 -1.07 232.86 13.0 4.0 False
2403 Hydroxyaminovaline C5H12N2O2 3.0 3.0 132.16 -0.52 75.35 2.0 4.0 True
2404 N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid C21H12F3NO5 2.0 4.0 415.32 5.68 87.07 3.0 4.0 False
2405 4-Oxoretinol C20H28O2 1.0 2.0 300.44 4.69 37.3 5.0 4.0 True
2406 3-Deoxy-D-Glucosamine C6H13NO4 4.0 5.0 163.17 -2.23 95.94 1.0 5.0 True
2407 Nicotinamide C6H6N2O 1.0 2.0 122.13 0.18 55.98 1.0 4.0 True
2408 XV638 C41H38N6O5S2 4.0 9.0 758.93 6.49 147.99 12.0 4.0 False
2409 Fusidic acid C31H48O6 3.0 5.0 516.72 5.67 104.06 5.0 5.0 False
2410 (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide C40H44N2O6 6.0 6.0 648.8 3.76 139.12 13.0 4.0 False
2411 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine C24H26N4O 4.0 3.0 386.5 4.22 91.0 4.0 4.0 True
2412 Mercaptocarboxylate Inhibitor C19H19N5O3S2 2.0 8.0 429.53 2.36 110.33 9.0 4.0 True
2413 Pentyl Trihydrogen Diphosphate C5H14O7P2 3.0 4.0 248.11 1.4 113.29 7.0 4.0 True
2414 Resveratrol C14H12O3 3.0 3.0 228.25 2.97 60.69 2.0 5.0 True
2415 2,3,-Dihydroxybenzoylserine C10H11NO6 5.0 5.0 241.2 -0.73 127.09 4.0 4.0 True
2416 4-{2,6,8-Trioxo-9-[(2S,3R,4R)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate C14H23N4O11P 8.0 11.0 454.33 -3.86 240.33 11.0 4.0 False
2417 Sorbinil C11H9FN2O3 2.0 3.0 236.2 0.64 67.43 0.0 4.0 True
2418 Acetylamino-Acetic Acid C4H7NO3 2.0 2.0 117.1 -0.79 66.4 2.0 4.0 True
2419 3'-Uridinemonophosphate C9H13N2O9P 5.0 8.0 324.18 -2.73 171.31 4.0 4.0 False
2420 Compound 18 C27H29NO4S 2.0 6.0 463.6 5.93 62.16 6.0 5.0 False
2421 7-methyl-guanosine-5'-triphosphate C11H19N5O14P3 8.0 13.0 538.22 -2.91 290.09 8.0 4.0 False
2422 Cellotetraose C24H42O21 14.0 21.0 666.58 -9.75 347.83 10.0 5.0 False
2423 C-(1-hydrogyl-beta-D-glucopyranosyl) formamide C7H13NO7 6.0 7.0 223.18 -4.37 153.47 2.0 4.0 False
2424 alpha-D-glucopyranosyl-2-carboxylic acid amide C7H13NO6 5.0 6.0 207.18 -3.69 133.24 2.0 4.0 True
2425 4-Iodopyrazole C3H3IN2 1.0 1.0 193.97 1.01 28.68 0.0 5.0 True
2426 4-O-methyl-beta-D-glucuronic acid C7H12O7 4.0 6.0 208.17 -2.48 116.45 2.0 5.0 True
2427 4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide C22H32N6O5S 3.0 6.0 492.6 -0.28 148.64 6.0 4.0 False
2428 Delta-2-Albomycin A1 C37H57FeN12O18S 11.0 21.0 1045.84 -6.72 414.33 9.0 4.0 False
2429 2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid C10H16N2O2 3.0 3.0 196.25 0.25 89.34 4.0 5.0 True
2430 2-Phosphoglycolic Acid C2H5O6P 3.0 3.0 156.03 -0.82 104.06 3.0 4.0 True
2431 2-butyl-1-hydroxyguanidine C5H13N3O 3.0 2.0 131.18 0.08 70.64 3.0 5.0 True
2432 7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester C12H10O5 1.0 5.0 234.21 1.68 76.74 2.0 4.0 True
2433 SD146 C49H44N8O5 6.0 7.0 824.94 7.33 179.57 12.0 4.0 False
2434 4-Methylthio-Alpha-D-Mannose C7H14O5S 4.0 6.0 210.25 -1.85 90.15 2.0 5.0 True
2435 Ethylmercurithiosalicylic acid C9H10HgO2S 1.0 2.0 382.83 2.91 37.3 4.0 5.0 True
2436 [(2R,3S,4R,5R)-5-(4-acetonyl-3-carbamoyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate C24H31N7O15P2 7.0 19.0 719.49 -3.52 338.16 13.0 4.0 False
2437 Purvalanol C20H25ClN6O3 4.0 8.0 432.91 3.93 125.19 8.0 5.0 True
2438 4-Deoxy-D-Mannuronic Acid C6H8O6 4.0 5.0 176.12 -1.97 107.22 1.0 5.0 True
2439 2-Amino-3-Oxo-4-Sulfo-Butyric Acid C3H7NO7S 4.0 6.0 201.16 -2.46 147.15 4.0 4.0 False
2440 Acetamide C2H5NO 1.0 1.0 59.07 -0.51 43.09 0.0 5.0 True
2441 Adenosine-5'-Pentaphosphate C10H18N5O19P5 9.0 18.0 667.14 -1.4 372.19 12.0 4.0 False
2442 3-Indolebutyric Acid C12H13NO2 2.0 1.0 203.24 2.58 53.09 4.0 4.0 True
2443 CD564 C26H26O3 1.0 2.0 386.49 6.12 54.37 3.0 4.0 False
2444 Kifunensine C8H12N2O6 5.0 6.0 232.19 -4.27 130.33 1.0 4.0 True
2445 beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
2446 RPR131247 C19H19N5O4S2 4.0 7.0 445.53 1.37 149.47 6.0 3.0 False
2447 Uridine C9H12N2O6 4.0 7.0 244.2 -2.85 124.78 2.0 4.0 True
2448 Phthalic Acid C8H6O4 2.0 2.0 166.13 1.08 74.6 2.0 4.0 True
2449 Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium C25H35N6O4 7.0 4.0 483.59 -0.69 173.54 14.0 4.0 False
2450 Pyromellitic Acid C10H6O8 4.0 4.0 254.15 0.48 149.2 4.0 4.0 False
2451 S-(Methylmercury)-L-Cysteine C4H9HgNO2S 2.0 3.0 335.78 0.18 63.32 4.0 5.0 True
2452 Glycocyamine C3H7N3O2 3.0 2.0 117.11 -1.66 101.7 2.0 5.0 True
2453 Tosyl-D-Proline C12H15NO4S 1.0 3.0 269.32 1.23 74.68 3.0 4.0 True
2454 Selenoinosine C10H12N4O4Se 3.0 8.0 331.19 -3.04 113.52 2.0 5.0 True
2455 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine C19H25N5O3 1.0 8.0 371.44 2.83 97.31 8.0 5.0 True
2456 1-3 Sugar Ring of Pentamannosyl 6-Phosphate C18H33O19P 12.0 17.0 584.42 -7.46 315.21 9.0 5.0 False
2457 Pyroquilon C11H11NO 0.0 1.0 173.21 1.52 20.31 0.0 5.0 True
2458 Pyrazole C3H4N2 1.0 1.0 68.08 0.41 28.68 0.0 5.0 True
2459 Indolepropionic acid C11H11NO2 2.0 1.0 189.21 2.19 53.09 3.0 4.0 True
2460 4-methyl-umbelliferyl-N-acetyl-chitobiose C26H34N2O13 7.0 13.0 582.56 -2.61 226.48 8.0 4.0 False
2461 1,6-Di-O-Phosphono-D-Allitol C6H16O12P2 8.0 8.0 342.13 -3.35 214.44 9.0 5.0 False
2462 S-Mercaptocysteine C3H7NO2S2 3.0 4.0 153.23 -0.02 63.32 3.0 5.0 True
2463 RU79072 C10H7N2O4P 2.0 4.0 250.15 1.58 103.44 2.0 4.0 True
2464 5-Mercapto-2-Nitro-Benzoic Acid C7H5NO4S 2.0 4.0 199.19 1.58 80.44 2.0 4.0 True
2465 R-9-(2-hydroxypropyl)adenine C8H11N5O 2.0 6.0 193.21 -0.21 89.85 2.0 5.0 True
2466 N-[(2R)-4-diazonio-3-oxoniumylidene-1-phenylbutan-2-yl]-1-phenylmethoxymethanimidate C18H18N3O3 0.0 4.0 324.36 1.93 94.2 7.0 5.0 True
2467 (R)-3-hydroxytetradecanoic acid C14H28O3 2.0 2.0 244.38 3.74 57.53 12.0 5.0 False
2468 Tert-Butyloxycarbonyl Group C5H10O2 0.0 2.0 102.13 0.96 26.3 1.0 5.0 True
2469 7-alpha-D-Ribofuranosyl-2-aminopurine-5'-phosphate C10H14N5O7P 5.0 10.0 347.22 -1.86 186.07 4.0 5.0 False
2470 Sucrose C12H22O11 8.0 11.0 342.3 -5.4 189.53 5.0 5.0 False
2471 (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid C11H13ClO3 1.0 2.0 228.68 2.76 46.53 5.0 5.0 True
2472 1,3-Propanediol C3H8O2 2.0 2.0 76.09 -0.64 40.46 2.0 5.0 True
2473 1-Hexadecanosulfonic Acid C16H34O3S 1.0 2.0 306.51 5.36 54.37 15.0 4.0 False
2474 Diundecyl Phosphatidyl Choline C32H65NO8P 1.0 7.0 622.84 8.12 108.36 30.0 4.0 False
2475 2,5-Anhydroglucitol-1,6-Biphosphate C6H14O11P2 6.0 7.0 324.12 -2.31 183.21 6.0 5.0 False
2476 Dodecyltrimethylammonium C15H34N 0.0 0.0 228.44 4.61 0.0 11.0 5.0 False
2477 Beta-3-Cysteine C4H9NO2S 3.0 3.0 135.19 -0.28 63.32 3.0 5.0 True
2478 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate C16H15N2O4S 0.0 6.0 331.37 0.86 89.87 7.0 4.0 True
2479 4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate C10H15N2O8P 5.0 7.0 322.21 -0.19 158.44 8.0 5.0 False
2480 N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide C18H23BrN4O7 6.0 6.0 487.31 -1.25 173.93 11.0 4.0 False
2481 (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-4-{[6-chloro-5-(4-methyl-1-piperazinyl)-2-pyrazinyl]carbonyl}-N-(2-methyl-2-propanyl)-2-piperazineca rboxamide C37H55ClN8O5 4.0 10.0 727.35 1.81 154.47 11.0 4.0 False
2482 2-Anhydro-3-Fluoro-Quinic Acid C7H9FO5 4.0 4.0 192.14 -1.22 97.99 1.0 5.0 True
2483 N-Acetylmannosaminitol C8H19NO6 7.0 7.0 225.24 -3.65 133.41 7.0 5.0 False
2484 (S)-acetoin C4H8O2 1.0 2.0 88.11 -0.04 37.3 1.0 5.0 True
2485 Pregnenolone C21H32O2 1.0 2.0 316.49 4.52 37.3 1.0 5.0 True
2486 Phenyl-uridine-5'-diphosphate C15H18N2O12P2 5.0 11.0 480.26 -0.53 206.84 8.0 4.0 False
2487 Deglucobalhimycin C60H65Cl2N9O20 17.0 21.0 1303.13 1.95 471.57 10.0 4.0 False
2488 Isochorismic Acid C10H8O6 1.0 6.0 224.17 -2.76 109.72 4.0 5.0 True
2489 (2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid C30H37N6O15P 12.0 14.0 752.63 -2.75 353.28 17.0 4.0 False
2490 P-Anisic Acid C8H8O3 1.0 2.0 152.15 1.39 46.53 2.0 5.0 True
2491 9-deazainosine C11H13N3O5 5.0 6.0 267.24 -1.59 131.46 2.0 4.0 True
2492 3-Nitrophenylboronic Acid C6H6BNO4 2.0 4.0 166.93 -0.73 83.6 2.0 5.0 True
2493 Alpha-Methylene Adenosine Monophosphate C11H16N5O6P 4.0 10.0 345.25 -1.14 165.84 4.0 5.0 False
2494 N-[2-(1-maleimidyl)ethyl]-7-diethylaminocoumarin-3-carboxamide C20H21N3O5 1.0 6.0 383.4 1.99 99.93 6.0 4.0 True
2495 5-hydroxymethyl-5,6-dihydrofolic acid C20H23N7O7 7.0 10.0 473.45 -0.65 223.33 10.0 4.0 False
2496 2,3-Anhydro-quinic acid C7H10O5 4.0 4.0 174.15 -1.52 97.99 1.0 5.0 True
2497 3-(alpha-D-Galactopyranosyloxy)-5-nitrobenzamide C13H16N2O9 5.0 9.0 344.28 -2.13 185.61 5.0 4.0 False
2498 3-Phenyl-1,2-Propandiol C9H12O2 2.0 2.0 152.19 0.58 40.46 3.0 5.0 True
2499 A-98881 C34H37N3O6 3.0 7.0 583.69 4.94 105.94 10.0 4.0 False
2500 Arabinouridine 3'-phosphate C9H13N2O9P 5.0 8.0 324.18 -2.73 171.31 4.0 4.0 False
2501 2-Methoxyethanol C3H8O2 1.0 2.0 76.09 -0.37 29.46 2.0 5.0 True
2502 3-deoxy-D-lyxo-hexonic acid C6H12O6 5.0 5.0 180.16 -2.46 118.22 5.0 5.0 True
2503 Trifluorofurnesyl Diphosphate C15H25F3O7P2 3.0 4.0 436.3 5.17 113.29 11.0 4.0 False
2504 Brodimoprim-4,6-Dicarboxylate C20H24BrN4O6 2.0 9.0 496.34 -0.52 177.79 12.0 5.0 False
2505 N-(2-Acetamido)Iminodiacetic Acid C6H10N2O5 3.0 4.0 190.16 -2.06 120.93 6.0 4.0 True
2506 Diethyl phosphonate C4H11O3P 0.0 3.0 138.1 1.45 35.53 4.0 4.0 True
2507 RWJ-56423 C20H26N6O4S 4.0 7.0 446.53 -0.0 164.0 8.0 4.0 False
2508 2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone C8H13NO6 4.0 6.0 219.19 -2.87 116.09 2.0 4.0 True
2509 3'-Deazo-Thiamin Diphosphate C13H19N3O7P2S 3.0 8.0 423.32 0.81 158.91 8.0 4.0 False
2510 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem C10H10N4O3S 2.0 7.0 266.28 0.2 97.11 3.0 5.0 True
2511 5-Exo-Hydroxycamphor C10H16O2 1.0 2.0 168.24 1.37 37.3 0.0 4.0 True
2512 Iodo-Willardiine C7H8IN3O4 3.0 5.0 325.06 -1.45 118.18 3.0 4.0 True
2513 Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester C13H17N2O7P 4.0 7.0 344.26 0.07 134.27 4.0 5.0 True
2514 Canaline C4H10N2O3 3.0 4.0 134.13 -1.32 98.57 4.0 5.0 True
2515 Para-Bromobenzyl Alcohol C7H7BrO 1.0 1.0 187.04 1.94 20.23 1.0 5.0 True
2516 Phosphonoacetic Acid C2H5O5P 3.0 2.0 140.03 -0.75 94.83 2.0 4.0 True
2517 N-Pyridoxyl-Glycine-5-Monophosphate C10H15N2O7P 5.0 6.0 306.21 -0.12 149.21 7.0 5.0 False
2518 Methylphosphinate CH4O2P 0.0 2.0 79.02 -0.55 40.13 0.0 6.0 True
2519 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid C18H14N2O9S2 3.0 8.0 466.45 1.25 168.66 4.0 4.0 False
2520 5-Fluorolevulinic Acid C5H7FO3 1.0 2.0 134.11 0.39 54.37 4.0 4.0 True
2521 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid C11H14N3O4 4.0 3.0 252.25 -0.48 123.14 4.0 4.0 True
2522 FR236913 C24H26N6O3 4.0 6.0 446.51 2.88 127.2 9.0 4.0 True
2523 Dihydrogenphosphate H2O4P 2.0 2.0 96.99 -1.56 80.59 0.0 4.0 True
2524 Siroheme C42H42FeN4O16 8.0 12.0 914.65 1.81 314.74 20.0 5.0 False
2525 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine C14H12N6O2S 2.0 8.0 328.36 3.14 119.86 4.0 5.0 True
2526 IDD552 C17H10F4N2O4S 2.0 5.0 414.34 3.25 88.52 6.0 4.0 True
2527 Alpha-D-Glucose 1,6-Bisphosphate C6H14O12P2 7.0 8.0 340.11 -2.99 203.44 5.0 5.0 False
2528 Guanosine 5'-diphosphate 2':3'-cyclic monophosphate C10H14N5O13P3 6.0 13.0 505.17 -1.29 267.87 6.0 4.0 False
2529 4-(Hydrogen sulfate)-beta-D-galactopyranose C6H12O9S 5.0 8.0 260.22 -3.39 153.75 3.0 4.0 False
2530 3,4-Dihydro-2h-Pyrrolium-5-Carboxylate C5H7NO2 1.0 2.0 113.12 -2.95 54.1 1.0 4.0 True
2531 2,4-Dihydroxybenzoic Acid C7H6O4 3.0 3.0 154.12 0.8 77.76 1.0 4.0 True
2532 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid C19H16N2O6 4.0 6.0 368.35 3.14 124.9 4.0 5.0 True
2533 [(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid C14H16BNO4 3.0 4.0 273.1 0.98 78.79 5.0 4.0 True
2534 9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide C19H22N4O 2.0 4.0 322.41 2.65 71.25 5.0 4.0 True
2535 alpha-D-glucose-1-phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
2536 S-Adenosyl-1,8-Diamino-3-Thiooctane C18H29N7O3S 5.0 11.0 423.54 0.12 171.35 10.0 5.0 False
2537 Methylphosphinic Acid CH5O2P 1.0 1.0 80.02 0.08 37.3 0.0 5.0 True
2538 L-thioproline C4H7NO2S 2.0 3.0 133.17 -0.27 49.33 1.0 5.0 True
2539 (2s,3r)-1-Amino-2-Methylbutane-2,3-Diol C5H13NO2 3.0 3.0 119.16 -0.92 66.48 2.0 5.0 True
2540 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol C22H22N4O3S 2.0 8.0 422.51 4.79 89.39 8.0 5.0 True
2541 N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate C12H17N2O7P 5.0 6.0 332.25 0.41 149.21 7.0 5.0 False
2542 DAS869 C23H26N2O5S 1.0 7.0 442.54 3.96 98.49 5.0 4.0 True
2543 Thiocamphor C10H16S 0.0 1.0 168.31 3.2 0.0 0.0 4.0 True
2544 Domoic Acid C15H21NO6 4.0 4.0 311.33 0.97 123.93 7.0 5.0 True
2545 D-Proline C5H9NO2 2.0 2.0 115.13 -0.18 49.33 1.0 4.0 True
2546 Aetiocholanolone C19H30O2 1.0 2.0 290.45 3.96 37.3 0.0 4.0 True
2547 N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline C18H31N3O6 4.0 5.0 385.46 -0.13 136.04 10.0 4.0 False
2548 Ethyl N-methylcarbamate C4H9NO2 1.0 2.0 103.12 0.36 38.33 1.0 4.0 True
2549 Guanosine C10H13N5O5 5.0 9.0 283.24 -2.69 159.51 2.0 4.0 False
2550 3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid C16H14BNO6S3 3.0 7.0 423.3 1.06 120.77 6.0 4.0 True
2551 Soraphen A C29H44O8 2.0 8.0 520.66 3.8 103.68 4.0 4.0 False
2552 Calyculin A C50H81N4O15P 8.0 16.0 1009.19 4.69 286.99 26.0 4.0 False
2553 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide C14H11F3N2O3S 2.0 3.0 344.31 1.68 89.26 4.0 4.0 True
2554 Gluco-Phenylimidazole C14H16N2O4 4.0 6.0 276.29 -0.15 98.74 2.0 5.0 True
2555 Biliverdin Ix Gamma Chromophore C33H34N4O6 5.0 4.0 582.66 4.51 168.2 11.0 4.0 False
2556 Glucosamine 4-Phosphate C6H14NO8P 6.0 7.0 259.15 -3.14 162.7 3.0 5.0 False
2557 Dansylamide C12H14N2O2S 1.0 3.0 250.32 1.55 63.4 2.0 4.0 True
2558 D-Mannose 1-Phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
2559 Deacetoxyvinzolidine C46H56ClN5O7 2.0 10.0 826.43 5.5 127.88 7.0 4.0 False
2560 3-amino-5-phenylpentane C17H19NO2S 1.0 3.0 301.41 2.93 60.16 6.0 4.0 True
2561 N-Allylaniline C9H11N 1.0 1.0 133.19 2.28 12.03 3.0 5.0 True
2562 3-Butylthiolane 1-Oxide C8H16OS 0.0 1.0 160.28 1.95 17.07 3.0 4.0 True
2563 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone C31H34Br2N4O4 1.0 6.0 686.45 5.89 77.84 8.0 4.0 False
2564 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One C24H20Cl2F2N4O 2.0 3.0 489.35 5.71 47.61 3.0 4.0 False
2565 CRA_1802 C14H11FN4O 3.0 2.0 270.27 -0.09 103.35 2.0 5.0 True
2566 3-(4-carbamoyl-1-carboxy-2-methylsulfonyl-buta-1,3-dienylamino)-indolizine-2-carboxylic acid C16H15N3O6S 5.0 7.0 377.38 1.21 149.03 8.0 4.0 False
2567 Arotinoid acid C24H28O2 1.0 1.0 348.49 6.29 37.3 3.0 5.0 False
2568 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid C10H20N2O4 4.0 4.0 232.28 -0.13 126.64 9.0 5.0 True
2569 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose C6H12O12S2 5.0 10.0 340.28 -3.57 197.12 5.0 4.0 False
2570 N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide C15H13BrFNO2 2.0 2.0 338.18 3.78 49.33 3.0 4.0 True
2571 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol C18H22O2S 2.0 3.0 302.44 5.5 40.46 4.0 5.0 False
2572 Cyanocinnoline C24H20N4 1.0 4.0 364.45 4.92 64.16 5.0 5.0 True
2573 2',3'-Dideoxycytidine-5'-Monophosphate C9H14N3O6P 3.0 7.0 291.2 -0.39 136.9 4.0 4.0 True
2574 3-Cyclohexyl-L-alanine C9H17NO2 2.0 2.0 171.24 1.37 63.32 3.0 5.0 True
2575 4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine C6H4F3N3 1.0 2.0 175.11 1.57 48.57 0.0 4.0 True
2576 Stavudine triphosphate C10H15N2O13P3 5.0 10.0 464.15 -0.36 223.91 8.0 4.0 False
2577 FKB-001 C35H42F2N2O6 0.0 7.0 624.73 6.54 87.19 15.0 4.0 False
2578 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose C19H33NO13 11.0 14.0 483.47 -6.39 242.02 6.0 5.0 False
2579 6-hydroxyuridine-5'-phosphate C9H13N2O10P 6.0 9.0 340.18 -3.03 191.54 4.0 4.0 False
2580 Tricyclazole C9H7N3S 0.0 4.0 189.24 2.25 30.19 0.0 5.0 True
2581 L-2-Amino-6-Methylene-Pimelic Acid C8H13NO4 3.0 3.0 187.19 0.21 100.62 6.0 5.0 True
2582 D-Methionine C5H11NO2S 2.0 3.0 149.22 0.15 63.32 4.0 5.0 True
2583 Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester C9H15NO10S2 1.0 10.0 361.35 -1.89 149.68 3.0 4.0 False
2584 3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol C6H10OS2 1.0 2.0 162.28 1.36 17.07 4.0 4.0 True
2585 Methylthioinosine C11H14N4O4S 3.0 9.0 298.32 -0.84 113.52 3.0 5.0 True
2586 Acetylphosphate C2H5O5P 2.0 3.0 140.03 -0.36 83.83 1.0 4.0 True
2587 (5R)-5-{[(2-Amino-3H-purin-6-yl)oxy]methyl}-2-pyrrolidinone C10H12N6O2 3.0 6.0 248.25 -0.41 118.81 3.0 4.0 True
2588 N-Carboxymethionine C6H11NO4S 3.0 3.0 193.22 0.46 86.63 5.0 5.0 True
2589 alpha-D-mannose 6-phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
2590 Stanolone C19H30O2 1.0 2.0 290.45 3.96 37.3 0.0 4.0 True
2591 3'-phospho-5'-adenylyl sulfate C10H15N5O13P2S 6.0 14.0 507.27 -1.92 275.97 8.0 4.0 False
2592 1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-ethyl]-amino-carbonyloxy)-2-amino-propane C63H91N15O26 17.0 35.0 1474.5 -4.61 589.24 40.0 4.0 False
2593 Beta-3-Serine C4H9NO3 3.0 3.0 119.12 -1.36 83.55 3.0 5.0 True
2594 N7-(5'-Phospho-alpha-ribosyl)-2-hydroxypurine C10H13N4O8P 5.0 9.0 348.21 -2.15 180.02 4.0 4.0 False
2595 (2s,4s)-Alpha-Campholinic Acid C10H18O3 2.0 3.0 186.25 0.94 57.53 2.0 4.0 True
2596 2-Amino-Vinyl-Phosphate C2H6NO4P 3.0 3.0 139.05 -0.47 92.78 2.0 5.0 True
2597 RU78783 C7H10O6P2 4.0 2.0 252.1 1.04 115.06 3.0 4.0 True
2598 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid C11H7ClO3 1.0 2.0 222.63 3.3 50.44 2.0 4.0 True
2599 Octanoyl-Coenzyme A C29H50N7O17P3S 9.0 19.0 893.74 1.03 363.63 25.0 4.0 False
2600 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine C12H14N6 4.0 6.0 242.29 1.22 101.88 1.0 5.0 True
2601 Propanoyl-CoA C24H40N7O17P3S 9.0 19.0 823.61 -0.93 363.63 20.0 4.0 False
2602 Anhydrovitamin A C20H28 0.0 0.0 268.44 6.31 0.0 4.0 5.0 False
2603 4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine C16H13F3N4S 1.0 5.0 350.37 4.98 50.7 3.0 5.0 True
2604 [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate C10H14N6O6S 4.0 11.0 346.33 -2.75 188.7 4.0 4.0 False
2605 N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide C17H15N3O4S2 2.0 6.0 389.46 2.75 99.6 5.0 4.0 True
2606 Zardaverine C12H10F2N2O3 1.0 4.0 268.22 2.05 64.21 4.0 4.0 True
2607 2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine C18H22N6O3 2.0 9.0 370.41 1.85 121.64 6.0 5.0 True
2608 Zn(Ii)-(20-Oxo-Protoporphyrin Ix) C34H32N4O5Zn 3.0 7.0 642.04 2.21 114.55 8.0 5.0 False
2609 (South)-Methanocarba-Thymidine C12H16N2O4 3.0 5.0 252.27 -1.07 95.32 2.0 4.0 True
2610 Hexafluoroacetone Hydrate C3H2F6O2 2.0 2.0 184.03 0.79 40.46 0.0 5.0 True
2611 Biphenyl-2,3-Diol C12H10O2 2.0 2.0 186.21 2.76 40.46 1.0 5.0 True
2612 (4R)-limonene 1α,2α-epoxide C10H16O 0.0 1.0 152.24 2.52 12.53 1.0 5.0 True
2613 Piretanide C17H18N2O5S 2.0 5.0 362.41 2.42 109.93 5.0 4.0 True
2614 Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid C10H21N2O7P 5.0 5.0 312.26 0.56 159.18 9.0 4.0 False
2615 3-Amino-6-Hydroxy-Tyrosine C9H12N2O4 5.0 5.0 212.21 -0.37 129.8 3.0 5.0 True
2616 K201 free base C25H32N2O2S 0.0 4.0 424.61 4.47 32.78 6.0 4.0 True
2617 Adenosine 5'-[gamma-thio]triphosphate C10H16N5O12P3S 7.0 14.0 523.25 -1.51 262.06 8.0 4.0 False
2618 CoA-s-acetyl tryptamine C33H48N9O17P3S 11.0 19.0 967.78 -0.02 391.45 24.0 4.0 False
2619 (R)-Bicalutamide C18H14F4N2O4S 2.0 5.0 430.38 2.88 107.26 5.0 4.0 True
2620 5'-Deoxy-5'-(Methylthio)-Tubercidin C12H16N4O3S 3.0 8.0 296.35 -0.0 106.42 3.0 5.0 True
2621 9-(6-deoxy-alpha-L-talofuranosyl)-6-methylpurine C12H16N4O4 3.0 8.0 280.28 -0.87 113.52 2.0 5.0 True
2622 Diglyme C6H14O3 0.0 3.0 134.18 0.3 27.69 6.0 5.0 True
2623 4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid C22H24N2O4 2.0 4.0 380.44 3.27 94.55 9.0 5.0 True
2624 Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate C11H18AsN5O12P2 7.0 13.0 549.16 -2.76 269.9 8.0 4.0 False
2625 Heptanoic acid C7H14O2 1.0 1.0 130.19 2.04 37.3 5.0 5.0 True
2626 (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid C7H10N2O2S 2.0 4.0 186.24 0.45 75.68 2.0 5.0 True
2627 3-(1-Aminoethyl)Nonanedioic Acid C11H21NO4 3.0 3.0 231.29 1.46 100.62 9.0 5.0 True
2628 Inositol 1,3-Bisphosphate C6H14O12P2 8.0 8.0 340.11 -3.6 214.44 4.0 5.0 False
2629 N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine C17H25N3O5S 4.0 6.0 383.47 0.35 130.75 12.0 4.0 False
2630 alpha-L-iduronic acid C6H10O7 5.0 6.0 194.14 -3.13 127.45 1.0 5.0 True
2631 Carpropamide C15H18Cl3NO 1.0 1.0 334.67 4.74 29.1 4.0 4.0 True
2632 2-Fluoro-2'-Deoxyadenosine C10H12FN5O3 3.0 8.0 269.24 -0.81 119.31 2.0 5.0 True
2633 Fosmidomycin C4H10NO5P 3.0 3.0 183.1 -0.6 98.07 5.0 5.0 True
2634 2-Acetyl-Protoporphyrin Ix C34H34FeN4O5 3.0 7.0 634.51 4.01 111.17 8.0 5.0 False
2635 Hymenialdisine C11H10BrN5O2 2.0 5.0 324.14 -0.27 109.27 1.0 4.0 True
2636 3-Hydroxypyruvic Acid C3H4O4 2.0 3.0 104.06 -1.37 74.6 2.0 4.0 True
2637 2-aminoisobutyric acid C4H9NO2 2.0 2.0 103.12 -0.19 63.32 1.0 5.0 True
2638 2-Thiomethyl-3-Phenylpropanoic Acid C10H12O2S 2.0 2.0 196.27 1.86 37.3 4.0 5.0 True
2639 (Carboxyhydroxyamino)Ethanoic Acid C3H5NO5 3.0 3.0 135.07 -0.56 98.07 2.0 5.0 True
2640 Ricinoleic acid C18H34O3 2.0 2.0 298.47 5.08 57.53 15.0 5.0 False
2641 Pentasulfide-Sulfur S5 0.0 5.0 160.34 1.94 0.0 2.0 5.0 True
2642 Orotidylic acid C10H13N2O11P 6.0 9.0 368.19 -3.04 208.61 5.0 4.0 False
2643 Selenomethionine Selenoxide C5H11NO3Se 2.0 3.0 212.11 -0.16 80.39 4.0 5.0 True
2644 Oxitriptan C11H12N2O3 4.0 3.0 220.23 0.83 99.34 3.0 5.0 True
2645 1-Carboxyethylaminomethyl-4-Aminomethylbenzene C11H17N2O2 3.0 2.0 209.27 -0.01 76.97 6.0 5.0 True
2646 Rhamnose C6H12O5 4.0 5.0 164.16 -2.35 97.99 4.0 5.0 True
2647 Benzimidazole C7H6N2 1.0 1.0 118.14 1.56 28.68 0.0 5.0 True
2648 (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine C13H11ClN4O2S 1.0 6.0 322.78 2.53 76.36 3.0 4.0 True
2649 8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one C8H12N2O6S 6.0 7.0 264.26 -3.84 131.28 1.0 4.0 False
2650 Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine C5H15N4O6PS 6.0 5.0 290.24 -1.77 184.84 8.0 4.0 False
2651 Fluoro-Willardiine C7H8FN3O4 3.0 5.0 217.16 -1.91 118.18 3.0 4.0 True
2652 N-Ethylmaleimide C6H7NO2 0.0 2.0 125.13 -0.07 37.38 1.0 4.0 True
2653 Penicillin G Acyl-Serine C19H23N3O7S 3.0 10.0 437.47 -2.13 177.2 9.0 4.0 False
2654 5-(2-hydroxyethyl)-4-methylthiazole C6H9NOS 1.0 3.0 143.21 0.99 33.12 2.0 5.0 True
2655 2-Propyl-Aniline C9H13N 1.0 1.0 135.21 2.22 26.02 2.0 5.0 True
2656 2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid C6H14N2O3 3.0 4.0 162.19 -1.24 98.57 6.0 5.0 True
2657 1-Benzyl-(R)-Propylamine C10H15N 1.0 1.0 149.24 1.97 26.02 3.0 5.0 True
2658 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide C14H9BrN4O3S 1.0 5.0 393.22 1.15 114.31 3.0 4.0 True
2659 4-(4-Chlorophenyl)Imidazole C9H7ClN2 1.0 1.0 178.62 2.73 28.68 1.0 5.0 True
2660 GE-2270A C56H55N15O10S6 7.0 24.0 1290.55 5.93 350.18 11.0 4.0 False
2661 Uridine-5'-diphosphate-2-deoxy-2-fluorogalactose C15H23FN2O16P2 8.0 15.0 568.29 -3.82 276.76 9.0 4.0 False
2662 PNU177836 C31H47N3O9 8.0 10.0 605.73 2.06 189.84 20.0 5.0 False
2663 Beta-Hydroxyleucine C6H13NO3 3.0 3.0 147.17 -0.58 83.55 3.0 5.0 True
2664 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane C18H38N4S2 2.0 4.0 374.66 5.02 76.76 15.0 5.0 False
2665 Thymidine-5'-(dithio)phosphate C10H15N2O6PS2 4.0 7.0 354.35 -0.34 113.78 4.0 4.0 True
2666 Vitamin B6 Complexed with 2-Amino-Hexanoic Acid C14H23N2O7P 5.0 6.0 362.32 1.44 149.21 10.0 5.0 False
2667 Bombykol C16H30O 1.0 1.0 238.41 5.01 20.23 12.0 5.0 False
2668 Para-Mercury-Benzenesulfonic Acid C6H5HgO3S 1.0 2.0 357.76 0.11 54.37 1.0 4.0 True
2669 4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline C17H17N3O2S 1.0 6.0 327.41 4.11 56.27 5.0 5.0 True
2670 8-iodo-guanine C5H4IN5O 3.0 4.0 277.02 -0.17 100.45 0.0 4.0 True
2671 N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide C9H10N2O4S4 2.0 6.0 338.46 0.94 106.33 5.0 4.0 True
2672 Cysteine-S-acetamide C5H10N2O3S 3.0 4.0 178.21 -1.38 106.41 5.0 5.0 True
2673 Imino-Tryptophan C11H10N2O2 3.0 2.0 202.21 1.81 76.94 3.0 5.0 True
2674 CRA_10972 C18H19ClN4O2 4.0 4.0 358.83 3.91 108.01 5.0 5.0 True
2675 S-(2-Acetamidoethyl) hexadecanethioate C20H39NO2S 1.0 3.0 357.6 5.86 46.17 17.0 4.0 False
2676 S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea C10H11F3N2S 1.0 2.0 248.27 3.4 38.38 2.0 5.0 True
2677 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol C7H19NO11P2 9.0 8.0 355.17 -3.74 217.24 10.0 5.0 False
2678 8-Methyl-9-Oxoguanine C6H6N4O2 2.0 5.0 166.14 -0.2 97.8 0.0 5.0 True
2679 Cacodylic acid C2H7AsO2 1.0 1.0 138.0 0.11 37.3 0.0 5.0 True
2680 Cyclohexylammonium Ion C6H14N 1.0 0.0 100.19 0.56 27.64 0.0 5.0 True
2681 2-(Thiomethylene)-4-Methylpentanoic Acid C7H14O2S 2.0 2.0 162.25 1.66 37.3 4.0 5.0 True
2682 Metribolone C19H24O2 1.0 2.0 284.4 3.72 37.3 0.0 4.0 True
2683 Quisqualic acid C5H7N3O5 3.0 6.0 189.13 -2.46 131.32 3.0 4.0 True
2684 S-9-(2-hydroxypropyl)adenine C8H11N5O 2.0 6.0 193.21 -0.21 89.85 2.0 5.0 True
2685 Peridinin C39H50O7 2.0 7.0 630.82 7.21 105.59 8.0 4.0 False
2686 p-Iodophenol C6H5IO 1.0 1.0 220.01 2.0 20.23 0.0 5.0 True
2687 Glutathione sulfonic acid C10H17N3O9S 6.0 7.0 355.33 -3.25 213.19 10.0 4.0 False
2688 (2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid C13H21N3O7S2 5.0 7.0 395.46 -2.02 167.1 10.0 4.0 False
2689 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium C42H45N8 3.0 7.0 661.88 8.05 111.55 12.0 5.0 False
2690 Arsanilic acid C6H8AsNO3 3.0 2.0 217.06 -1.17 83.55 1.0 5.0 True
2691 9r,13r-Opda C18H28O3 1.0 2.0 292.42 4.53 54.37 11.0 4.0 False
2692 5-fluoro-beta-L-gulosyl fluoride C6H10F2O5 4.0 5.0 200.14 -1.95 90.15 1.0 5.0 True
2693 2-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone C12H14F3N3O2S 1.0 4.0 321.32 1.89 66.06 3.0 4.0 True
2694 Patupilone C27H41NO6S 2.0 8.0 507.69 4.48 109.25 2.0 4.0 False
2695 Adenosine-5'-(Dithio)Phosphate C10H14N5O5PS2 5.0 10.0 379.36 -0.81 148.77 4.0 5.0 False
2696 Phenylalanine-N-Sulfonamide C9H12N2O4S 3.0 3.0 244.27 -0.52 109.49 5.0 4.0 True
2697 N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine C16H28N2O11 8.0 11.0 424.4 -5.11 207.27 6.0 4.0 False
2698 6-hydroxy-1,6-dihydro purine nucleoside C10H15N4O5 6.0 7.0 271.25 -2.64 134.21 2.0 5.0 False
2699 CRA_1801 C13H11N5O 4.0 4.0 253.26 1.61 111.67 2.0 4.0 True
2700 Lauric acid C12H24O2 1.0 1.0 200.32 3.99 37.3 10.0 5.0 False
2701 3,4-dimethylaniline C8H11N 1.0 1.0 121.18 1.89 26.02 0.0 5.0 True
2702 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine C8H5Cl2N3S 1.0 4.0 246.12 3.09 51.8 1.0 5.0 True
2703 5-beta-D-ribofuranosylnicotinamide adenine dinucleotide C21H27N7O14P2 7.0 18.0 663.43 -3.58 331.35 11.0 4.0 False
2704 Ulapualide A C46H66N4O13 2.0 17.0 883.05 6.94 226.99 15.0 4.0 False
2705 3-[2,6,8-Trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate C13H21N4O11P 8.0 11.0 440.3 -4.25 240.33 10.0 4.0 False
2706 1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine C15H17ClN5 1.0 4.0 302.79 2.9 70.87 1.0 5.0 True
2707 2-Methyl-3-(2-Aminothiazolo)Propanal C7H10N2OS 1.0 4.0 170.24 1.1 55.98 3.0 5.0 True
2708 (S)-oct-1-en-3-ol C8H16O 1.0 1.0 128.21 2.11 20.23 5.0 5.0 True
2709 Phosphoglycolohydroxamic Acid C2H6NO6P 4.0 4.0 171.05 -1.4 116.09 3.0 4.0 True
2710 1h-Benoximidazole-2-Carboxylic Acid C8H6N2O2 2.0 2.0 162.15 1.26 65.98 1.0 4.0 True
2711 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole C15H14N2S 0.0 3.0 254.36 3.97 17.82 3.0 5.0 True
2712 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide C31H45N3O3S 2.0 4.0 539.79 5.86 78.51 13.0 4.0 False
2713 S-octylglutathione C18H33N3O6S 5.0 6.0 419.54 0.96 158.82 17.0 4.0 False
2714 4-methoxybenzenesulfinate C7H7O3S 0.0 3.0 171.2 0.93 49.36 2.0 5.0 True
2715 D-Levofloxacin C18H20FN3O4 1.0 6.0 361.37 1.54 75.01 2.0 5.0 True
2716 1,8-Di-Hydroxy-4-Nitro-Anthraquinone C14H7NO6 2.0 6.0 285.21 1.78 117.74 1.0 4.0 True
2717 Oxidized Acetyl Dithranol C16H10O6 3.0 5.0 298.25 1.5 111.9 2.0 4.0 True
2718 LY341770 C20H21N9O4 6.0 8.0 451.45 -0.05 208.42 9.0 4.0 False
2719 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide C14H12F2N2O3S 2.0 3.0 326.32 1.54 89.26 4.0 4.0 True
2720 Nitrilotriacetic acid C6H9NO6 3.0 4.0 191.14 -1.46 115.14 6.0 4.0 True
2721 UDP-alpha-D-glucuronic acid C15H22N2O18P2 9.0 16.0 580.29 -4.7 314.06 9.0 4.0 False
2722 5-Phosphoarabinonic Acid C5H11O9P 6.0 6.0 246.11 -2.74 164.75 6.0 5.0 False
2723 (S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid C9H10N2O2Se 3.0 2.0 257.15 0.18 79.11 3.0 5.0 True
2724 Doramapimod C31H37N5O3 2.0 6.0 527.67 5.99 80.65 7.0 4.0 False
2725 Pantothenyl-Aminoethanol-Acetate Pivalic Acid C18H32N2O7 3.0 7.0 388.46 0.15 131.03 10.0 4.0 False
2726 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide C16H16N4O3S 2.0 6.0 344.4 1.8 111.06 4.0 4.0 True
2727 L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine C39H68NO8P 2.0 8.0 709.95 10.16 134.38 34.0 4.0 False
2728 6-Carboxymethyluracil C6H6N2O4 3.0 3.0 170.12 -1.31 103.02 2.0 4.0 True
2729 S-Selanyl Cysteine C3H7NO2SSe 2.0 3.0 200.12 -1.05 63.32 3.0 5.0 True
2730 (S)-2-Tetrahydrofuroic acid C5H8O3 1.0 2.0 116.12 0.25 46.53 1.0 4.0 True
2731 Dazoxiben C12H12N2O3 1.0 4.0 232.24 1.66 64.35 5.0 4.0 True
2732 1-Aminocyclopropylphosphonate C3H7NO3P 2.0 3.0 136.07 -1.02 86.38 1.0 5.0 True
2733 Bromoform CHBr3 0.0 0.0 252.73 2.45 0.0 0.0 10.0 True
2734 4-Piperidino-Piperidine C10H20N2 1.0 2.0 168.28 1.22 15.27 1.0 5.0 True
2735 Malonaldehyde C3H4O2 0.0 2.0 72.06 -0.23 34.14 2.0 4.0 True
2736 2-Aminobenzyl alcohol C7H9NO 2.0 2.0 123.16 0.76 46.25 1.0 5.0 True
2737 Acetoacetyl-CoA C25H40N7O18P3S 9.0 20.0 851.62 -1.36 380.7 21.0 4.0 False
2738 Sri-9662 C18H19N5O2 2.0 7.0 337.38 2.69 109.17 4.0 5.0 True
2739 (R)-N-(1-Methyl-Hexyl)-Formamide C8H17NO 1.0 1.0 143.23 1.7 29.1 6.0 5.0 True
2740 (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone C23H24N4O3 1.0 7.0 404.47 3.66 82.18 9.0 4.0 True
2741 N-[(2S,3S)-4-[2-[(5S)-3a,4,5,6,7,7a-Hexahydro-1,3-benzodioxol-5-yl]ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-phenylmethoxybenzamide C46H51N3O10 2.0 10.0 805.92 5.43 153.17 18.0 4.0 False
2742 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline C14H23NO3 2.0 3.0 253.34 2.99 66.4 9.0 4.0 True
2743 7-Nitroindazole-2-Carboxamidine C8H7N5O2 2.0 5.0 205.18 0.69 110.83 1.0 4.0 True
2744 D-Lactic acid C3H6O3 2.0 2.0 90.08 -0.55 57.53 1.0 5.0 True
2745 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid C28H18N4O11 4.0 9.0 586.47 5.2 228.31 10.0 4.0 False
2746 Zebularine C9H12N2O5 3.0 7.0 228.2 -2.15 104.81 2.0 5.0 True
2747 Cytidine-5'-diphospho-beta-D-xylose C14H23N3O15P2 8.0 16.0 535.29 -3.87 282.81 8.0 4.0 False
2748 Selenazole-4-carboxyamide-adenine dinucleotide C19H25N7O14P2Se 8.0 18.0 716.35 -3.31 327.27 11.0 4.0 False
2749 4-Methylidene-5-One C8H13N3O3 3.0 5.0 199.21 0.0 101.37 3.0 5.0 True
2750 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone C23H24FN3O 1.0 3.0 377.46 4.09 48.99 5.0 5.0 True
2751 3-Methoxybenzamide C8H9NO2 1.0 2.0 151.16 0.79 52.32 2.0 5.0 True
2752 7-cyano-7-deazaguanine C7H5N5O 3.0 4.0 175.15 -0.29 111.35 0.0 4.0 True
2753 (Diphosphono)Aminophosphonic Acid H6NO9P3 6.0 4.0 256.97 -1.12 173.62 4.0 4.0 False
2754 3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide C34H37N3O7S 3.0 7.0 631.75 3.23 128.64 11.0 4.0 False
2755 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione C14H24N2O5 2.0 7.0 300.36 0.13 99.88 13.0 4.0 False
2756 PASBN C14H13O5P 1.0 4.0 292.23 3.2 72.83 6.0 4.0 True
2757 Alpha-Ribazole-5'-Phosphate Derivative C12H15N2O7P 4.0 7.0 330.23 -0.24 134.27 4.0 5.0 True
2758 [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine C29H39N5O7S 5.0 7.0 601.73 1.77 191.98 12.0 4.0 False
2759 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide C23H21N7O 5.0 6.0 411.47 3.37 142.8 6.0 4.0 False
2760 IC261 C18H17NO4 1.0 4.0 311.34 3.21 56.79 4.0 4.0 True
2761 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine C25H30Cl2N6 1.0 6.0 485.46 6.11 58.87 7.0 5.0 False
2762 Glycolic acid C2H4O3 2.0 2.0 76.05 -0.94 57.53 1.0 5.0 True
2763 N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide C17H27N3O2 4.0 4.0 305.42 2.1 87.38 6.0 4.0 True
2764 2-(Sec-Butyl)Thiazole C7H11NS 0.0 2.0 141.24 2.66 12.89 2.0 5.0 True
2765 Pidolic acid C5H7NO3 2.0 2.0 129.12 -0.65 66.4 1.0 4.0 True
2766 Ethylaminobenzylmethylcarbonyl Group C17H24N2O3 2.0 3.0 304.39 1.67 69.64 7.0 5.0 True
2767 Isoglutamine C5H10N2O3 3.0 3.0 146.15 -1.34 106.41 4.0 5.0 True
2768 5-Hydroxymethyl-Chonduritol C7H12O5 5.0 5.0 176.17 -2.64 101.15 1.0 5.0 True
2769 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine C14H14FN5O2 2.0 6.0 303.3 1.68 98.94 4.0 5.0 True
2770 3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On C8H16N4O3 4.0 5.0 216.24 -2.5 121.68 4.0 4.0 True
2771 Tetramethylammonium C4H12N 0.0 0.0 74.15 0.32 0.0 0.0 8.0 True
2772 2-Morpholinoethylamine C6H14N2O 1.0 3.0 130.19 -0.72 38.49 2.0 5.0 True
2773 PMP-hydroxyisoxazole, pyridoxamine-5-phosphate-hydroxyisoxazole C11H14N3O7P 5.0 7.0 331.22 0.6 157.91 6.0 5.0 False
2774 [Methylseleno]Acetate C3H5O2Se 0.0 2.0 152.03 -1.09 40.13 2.0 5.0 True
2775 5-Amino 6-Nitro Uracil C4H4N4O4 3.0 5.0 172.1 -1.45 134.88 1.0 4.0 True
2776 6-Nitroindazole C7H5N3O2 1.0 3.0 163.14 1.47 71.82 1.0 4.0 True
2777 Ribose-1-Phosphate C5H11O8P 5.0 6.0 230.11 -2.47 136.68 3.0 5.0 True
2778 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid C10H9NO6S 3.0 5.0 271.25 0.54 112.93 2.0 4.0 True
2779 Thymidine-5'- Diphosphate C10H16N2O11P2 5.0 9.0 402.19 -1.28 197.61 6.0 4.0 False
2780 2-[4-[(Z)-2-Acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid C33H33N3O6 3.0 5.0 567.64 3.97 132.88 10.0 4.0 False
2781 L-Pentahomoserine C5H11NO3 3.0 3.0 133.15 -0.83 83.55 4.0 5.0 True
2782 scyllo-inositol C6H12O6 6.0 6.0 180.16 -3.83 121.38 0.0 5.0 False
2783 beta-Alanine C3H7NO2 2.0 2.0 89.09 -0.58 63.32 2.0 5.0 True
2784 4-phospho-D-erythronic acid C4H9O8P 5.0 5.0 216.08 -2.1 144.52 5.0 5.0 False
2785 2-acetylamino-2-deoxy-b-D-allopyranose C8H15NO6 5.0 6.0 221.21 -3.08 119.25 2.0 5.0 True
2786 2-Chlorophenol C6H5ClO 1.0 1.0 128.56 2.05 20.23 0.0 5.0 True
2787 Glucosamine 1-Phosphate C6H14NO8P 6.0 7.0 259.15 -3.14 162.7 3.0 5.0 False
2788 6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid C11H18N2O3S 3.0 3.0 258.34 1.19 78.43 6.0 4.0 True
2789 3-Fluoro-2-(Phosphonooxy)Propanoic Acid C3H6FO6P 3.0 3.0 188.05 -0.48 104.06 4.0 5.0 True
2790 PAS219 C14H19O5P 1.0 4.0 298.27 3.58 72.83 6.0 4.0 True
2791 5-Bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide C16H13BrF3IN2O4 4.0 5.0 561.09 3.23 90.82 7.0 4.0 False
2792 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate C10H16O14P2 7.0 8.0 422.17 -1.46 237.58 8.0 5.0 False
2793 2-carboxypropyl-coenzyme A C25H42N7O18P3S 10.0 19.0 853.63 -1.14 383.86 22.0 4.0 False
2794 (2Z)-1-(5-Chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-tetrazol-5-yl)-2-propen-1-one C12H8ClN5O2 3.0 5.0 289.68 2.12 107.55 3.0 4.0 True
2795 p-Toluenesulfonic acid C7H8O3S 1.0 2.0 172.2 1.24 54.37 1.0 4.0 True
2796 (1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid C19H19NO3 1.0 3.0 309.37 3.63 51.46 5.0 5.0 True
2797 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid C20H20N2O9S 5.0 7.0 464.45 0.73 187.17 10.0 4.0 False
2798 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium C14H19N4O3 2.0 6.0 291.33 0.68 106.76 5.0 5.0 True
2799 Mant-Adp C18H22N6O10P2 5.0 13.0 544.35 1.19 230.47 9.0 4.0 False
2800 Benzamidine C7H9N2 2.0 0.0 121.16 -0.85 51.61 1.0 5.0 True
2801 Acetylcholine C7H16NO2 0.0 2.0 146.21 0.26 26.3 3.0 4.0 True
2802 Diamino-N-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]methaniminium C6H15BN3O3 3.0 3.0 188.02 -3.22 93.7 5.0 5.0 True
2803 S-P-Nitrobenzyloxycarbonylglutathione C18H24N4O10S 6.0 10.0 488.48 -1.0 231.42 15.0 4.0 False
2804 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid C10H11NO3S3 1.0 5.0 289.4 2.67 67.26 5.0 4.0 True
2805 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole C14H18N2O5 5.0 6.0 294.31 -0.61 118.83 2.0 5.0 True
2806 L-2-aminopimelic acid C7H13NO4 3.0 3.0 175.18 0.04 100.62 6.0 5.0 True
2807 [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid C3H8NO5P 3.0 3.0 169.07 -0.99 98.07 4.0 5.0 True
2808 4-Iodobenzo[B]Thiophene-2-Carboxamidine C9H8IN2S 2.0 1.0 303.15 0.97 51.61 1.0 5.0 True
2809 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine C19H20FN5O2 1.0 7.0 369.4 2.57 88.08 7.0 4.0 True
2810 Perchlorate ClO4 0.0 4.0 99.45 -4.76 92.24 0.0 4.0 True
2811 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid C16H27N3O4S 4.0 4.0 357.48 1.47 107.53 11.0 4.0 False
2812 4-Carboxyphenylboronic Acid C7H7BO4 3.0 3.0 165.94 -0.94 77.76 2.0 5.0 True
2813 3-{[(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitril C32H30N4O6S 3.0 7.0 598.68 3.99 145.41 8.0 4.0 False
2814 Alpha-L-Arabinose C5H10O5 4.0 5.0 150.13 -2.58 90.15 1.0 5.0 True
2815 Nonan-1-Ol C9H20O 1.0 1.0 144.26 2.73 20.23 7.0 5.0 True
2816 N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine C6H14N4O3 6.0 4.0 190.2 -1.32 131.46 5.0 4.0 False
2817 4-Methyl-5-Hydroxyethylthiazole Phosphate C6H10NO4PS 2.0 4.0 223.19 1.1 79.65 4.0 5.0 True
2818 2-deazo-6-thiophosphate guanosine-5'-monophosphate C10H15N4O10P2S 6.0 10.0 445.26 -1.84 218.83 6.0 5.0 False
2819 Flavin adenine dinucleotide C27H33N9O15P2 9.0 21.0 785.56 -2.42 362.93 13.0 4.0 False
2820 Adenosine 5'-methylenediphosphate C11H17N5O9P2 6.0 11.0 425.23 -1.64 223.37 6.0 4.0 False
2821 2',3'-Dideoxythymidine-5'-Monophosphate C10H15N2O7P 3.0 6.0 306.21 -0.37 130.85 4.0 4.0 True
2822 mu4-sulfido-quadro-tetracopper Cu4S 0.0 0.0 286.25 0.64 0.0 0.0 9.0 True
2823 B-2-Octylglucoside C14H28O6 4.0 6.0 292.37 0.16 99.38 9.0 5.0 True
2824 3H-pyrazolo[4,3-d]pyrimidin-7-ol C5H4N4O 1.0 5.0 136.11 0.78 70.73 0.0 5.0 True
2825 {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid C12H10F4O6P2 4.0 2.0 388.15 3.29 115.06 4.0 4.0 True
2826 2'-fluoro-2'-deoxyuridine 3'-monophosphate C9H12FN2O8P 4.0 7.0 326.17 -1.76 151.08 4.0 4.0 False
2827 beta-D-glucuronic acid C6H10O7 5.0 6.0 194.14 -3.13 127.45 1.0 5.0 True
2828 N,O-didansyl-L-tyrosine C33H33N3O7S2 2.0 8.0 647.78 4.87 133.32 11.0 4.0 False
2829 D-Myo-Inositol-1,4-Bisphosphate C6H14O12P2 8.0 8.0 340.11 -3.6 214.44 4.0 5.0 False
2830 CRA_8696 C21H17N3O 3.0 1.0 327.39 2.04 90.46 3.0 5.0 True
2831 N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate C17H27N2O8P 5.0 7.0 418.38 1.79 166.28 13.0 4.0 False
2832 Thymidine-5'-diphospho-beta-D-xylose C15H24N2O15P2 7.0 14.0 534.3 -2.82 256.53 8.0 4.0 False
2833 4-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid C3H2N2O3S 2.0 5.0 146.13 -0.06 83.31 1.0 4.0 True
2834 2-oxopropyl-CoM C5H10O4S2 1.0 4.0 198.26 0.2 71.44 5.0 4.0 True
2835 6-amino-1-methyl-7H-purin-1-ium C6H8N5 2.0 3.0 150.16 -0.64 71.47 0.0 5.0 True
2836 2-Dimethylamino-Ethyl-Diphosphate C4H13NO7P2 3.0 5.0 249.1 -0.23 116.53 6.0 4.0 True
2837 Acetic acid C2H4O2 1.0 1.0 60.05 0.09 37.3 0.0 5.0 True
2838 Pentabromophenol C6HBr5O 1.0 1.0 488.59 5.2 20.23 0.0 5.0 False
2839 Nicotinamide adenine dinucleotide cyclohexanone C27H35N7O15P2 7.0 19.0 759.56 -2.42 338.16 12.0 4.0 False
2840 (S)-Hmg-Coa C27H39N7O20P3S 6.0 26.0 906.63 -5.03 442.29 23.0 4.0 False
2841 Dephospho Coenzyme A C21H35N7O13P2S 9.0 17.0 687.56 -1.78 300.03 16.0 4.0 False
2842 Indole-3-Propanol Phosphate C11H14NO4P 3.0 2.0 255.21 2.21 82.55 5.0 4.0 True
2843 Tubercidin C11H14N4O4 4.0 8.0 266.26 -1.38 126.65 2.0 5.0 True
2844 CRA_10433 C20H21N3O2 3.0 2.0 335.41 1.69 99.69 4.0 5.0 True
2845 Phosphonoacetaldehyde C2H5O4P 2.0 2.0 124.03 -0.64 74.6 2.0 4.0 True
2846 Propyl alcohol C3H8O 1.0 1.0 60.1 0.39 20.23 1.0 5.0 True
2847 KB-141 C17H16Cl2O4 2.0 3.0 355.22 5.24 66.76 5.0 5.0 False
2848 5-methylbenzimidazole C8H8N2 1.0 1.0 132.17 1.87 28.68 0.0 5.0 True
2849 Guanosine-2',3'-cyclophosphorothioate C10H12N5O6PS 4.0 10.0 361.28 -1.41 157.74 2.0 3.0 False
2850 Sinapoyl coenzyme A C32H44N7O20P3S 10.0 22.0 971.72 -0.15 402.32 21.0 4.0 False
2851 4,5-Dimethyl-1,2-phenylenediamine C8H12N2 2.0 2.0 136.2 1.47 52.04 0.0 5.0 True
2852 2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione C20H21N3O4 2.0 6.0 367.41 3.16 97.21 4.0 4.0 True
2853 alpha-Fluoro-carboxymethyldethia coenzyme A complex C23H37FN7O18P3 10.0 18.0 811.5 -1.78 383.86 20.0 4.0 False
2854 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester C14H17N3O2 1.0 5.0 259.31 2.25 70.14 3.0 4.0 True
2855 5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid C6H12N2O2 3.0 3.0 144.17 -0.65 75.35 1.0 5.0 True
2856 1-Beta-Ribofuranosyl-1,3-Diazepinone C10H14N2O5 4.0 5.0 242.23 -1.52 102.26 2.0 5.0 True
2857 Adenylate-3'-phosphate-[[2'-deoxy-uridine-5'-phosphate]-3'-phosphate] C19H27N7O20P4 9.0 20.0 797.35 -2.29 398.98 14.0 4.0 False
2858 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid C11H23NO3S3 3.0 6.0 313.51 2.41 83.55 13.0 5.0 False
2859 Cu-Cyclam C10H24CuN4 4.0 4.0 263.88 -0.86 48.12 0.0 5.0 True
2860 6-o-Capryloylsucrose C20H36O12 7.0 12.0 468.5 -2.48 195.6 12.0 4.0 False
2861 3-Oxiran-2ylalanine C5H9NO3 2.0 3.0 131.13 -0.81 75.85 3.0 5.0 True
2862 (R)-3-hydroxydecanoyl-CoA C31H54N7O18P3S 10.0 20.0 937.79 0.78 383.86 27.0 4.0 False
2863 Stearic acid C18H36O2 1.0 1.0 284.48 6.33 37.3 16.0 5.0 False
2864 Methyl beta-L-fucopyranoside C7H14O5 3.0 5.0 178.18 -1.54 79.15 1.0 5.0 True
2865 3'-Fluoro-3'-deoxythymidine 5'-monophosphate C10H14FN2O7P 3.0 6.0 324.2 -0.42 130.85 4.0 4.0 True
2866 4-Nitrophenyl-Ara C11H13NO7 3.0 7.0 271.23 -0.59 122.29 4.0 5.0 True
2867 6-Hydroxymethylpterin C7H7N5O2 3.0 6.0 193.17 -1.21 117.78 1.0 4.0 True
2868 Thio-Maltohexaose C36H62O28S3 20.0 31.0 1039.07 -11.95 478.44 16.0 5.0 False
2869 4-Methoxy-E-Rhodomycin T C31H37NO11 4.0 12.0 599.63 2.17 172.29 6.0 4.0 False
2870 7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate C10H13N4O7P 4.0 9.0 332.21 -1.45 160.05 4.0 5.0 False
2871 D-Cysteine C3H7NO2S 3.0 3.0 121.16 -0.67 63.32 2.0 5.0 True
2872 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide C19H22F3N5O5S 3.0 8.0 489.48 1.14 153.25 8.0 4.0 False
2873 Sphingosine C18H37NO2 3.0 3.0 299.5 3.92 66.48 15.0 5.0 False
2874 4-amino-5-aminomethyl-2-methylpyrimidine C6H10N4 2.0 4.0 138.17 -0.17 77.82 1.0 5.0 True
2875 Pyrroloquinoline Quinone C14H6N2O8 4.0 6.0 330.21 0.55 174.72 3.0 4.0 False
2876 Duvoglustat C6H13NO4 5.0 5.0 163.17 -2.97 92.95 1.0 5.0 True
2877 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid C22H19NO4S 1.0 3.0 393.46 3.55 74.68 4.0 4.0 True
2878 Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose C41H32O26 15.0 26.0 940.68 1.69 444.18 11.0 4.0 False
2879 Oteracil C4H3N3O4 3.0 4.0 157.09 -1.84 115.91 1.0 4.0 True
2880 4-Aminohydrocinnamic Acid C9H11NO2 2.0 2.0 165.19 1.29 63.32 3.0 5.0 True
2881 (3-Formyl-but-3-Enyl)-Phosphonic Acid C5H9O4P 2.0 2.0 164.1 0.31 74.6 4.0 4.0 True
2882 4-Deoxyglucarate C6H8O7 3.0 7.0 192.12 -5.04 140.95 5.0 5.0 False
2883 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone C17H16N8O 6.0 4.0 348.37 -1.3 177.53 4.0 3.0 False
2884 Vinylglycine C4H7NO2 2.0 2.0 101.11 -0.42 63.32 2.0 5.0 True
2885 (2s,5s)-5-Carboxymethylproline C7H11NO4 3.0 3.0 173.17 -0.33 86.63 3.0 5.0 True
2886 (1'R,2'S)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-yl)Adenine C10H11N5O2 3.0 7.0 233.23 -0.76 110.08 1.0 5.0 True
2887 DPI59 C11H11O4P 3.0 2.0 238.18 2.01 77.76 2.0 5.0 True
2888 N-acetyl-N'-beta-D-glucopyranosyl urea C9H16N2O7 6.0 7.0 264.23 -3.37 148.35 2.0 4.0 False
2889 11-Deoxy-Beta-Rhodomycin C40H51NO14 5.0 15.0 769.84 2.93 210.98 8.0 4.0 False
2890 FR-234938 C19H21N3O2 2.0 4.0 323.4 2.69 81.14 6.0 5.0 True
2891 AL7099A C14H17N3O5S3 2.0 7.0 403.51 0.87 118.8 4.0 4.0 True
2892 dATP C10H16N5O12P3 6.0 13.0 491.18 -0.6 258.9 8.0 4.0 False
2893 Diphthamide C13H24N5O3 4.0 4.0 298.37 -1.14 135.09 8.0 5.0 True
2894 2-Formyl-Protoporphryn Ix C33H32FeN4O5 3.0 3.0 620.49 2.07 151.23 7.0 5.0 False
2895 D-Tryptophan C11H12N2O2 3.0 2.0 204.23 1.12 79.11 3.0 5.0 True
2896 Trifluoroethanol C2H3F3O 1.0 1.0 100.04 0.54 20.23 0.0 5.0 True
2897 Nicotinamide Mononucleotide C11H16N2O8P 5.0 6.0 335.23 -2.2 163.42 5.0 4.0 False
2898 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide C11H12Cl2N4O5 1.0 6.0 351.15 1.89 132.61 8.0 4.0 True
2899 alpha-Ketoisocaproic acid C6H10O3 1.0 2.0 130.14 0.69 54.37 3.0 4.0 True
2900 Adenosine-5'-Propylphosphate C13H20N5O7P 4.0 11.0 389.31 -0.43 175.07 7.0 4.0 False
2901 3-(5-Amino-7-oxo-3,7-dihydro-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide C25H21N7O3S 4.0 9.0 499.56 2.61 151.81 7.0 4.0 False
2902 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol C46H70O 1.0 1.0 639.07 14.99 20.23 23.0 5.0 False
2903 3'-deoxy-3'-aminothymidine monophosphate C10H16N3O7P 4.0 7.0 321.23 -1.43 156.87 4.0 4.0 False
2904 (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone C24H22BrNO 0.0 2.0 420.35 5.96 20.31 7.0 4.0 False
2905 N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide C23H37N5O9 6.0 12.0 527.58 -2.14 204.12 12.0 4.0 False
2906 (2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid C7H15N3O3 4.0 4.0 189.22 -1.75 118.44 6.0 4.0 True
2907 2,3-Dihydroxy-5-Oxo-Hexanedioate C6H6O7 2.0 7.0 190.11 -4.83 137.79 5.0 4.0 True
2908 3,5-Difluoroaniline C6H5F2N 1.0 1.0 129.11 1.55 26.02 0.0 5.0 True
2909 3',5'-Dinitro-N-Acetyl-L-Thyronine C17H15N3O9 3.0 8.0 405.32 2.13 182.14 8.0 5.0 False
2910 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid C10H13N3O4 3.0 5.0 239.23 -1.56 118.18 3.0 4.0 True
2911 1-Amino-1-Carbonyl Pentane C6H13NO 1.0 2.0 115.18 0.7 43.09 4.0 5.0 True
2912 P-Aminophenyl-Alpha-D-Galactopyranoside C12H17NO6 5.0 7.0 271.27 -1.55 125.4 3.0 5.0 True
2913 4-Fluorobenzylamine C7H9FN 1.0 0.0 126.15 0.57 27.64 1.0 5.0 True
2914 (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid C9H16N4O2 2.0 5.0 212.25 0.41 94.03 5.0 5.0 True
2915 S-4-Nitrobutyryl-CoA C25H41N8O19P3S 9.0 21.0 882.63 -1.28 406.77 23.0 4.0 False
2916 Beta-L-Arabinose C5H10O5 4.0 5.0 150.13 -2.58 90.15 0.0 5.0 True
2917 Flavin mononucleotide C17H21N4O9P 6.0 10.0 456.35 -1.61 208.09 7.0 4.0 False
2918 2-(Phosphonooxy)Butanoic Acid C4H9O6P 3.0 3.0 184.08 -0.04 104.06 4.0 5.0 True
2919 2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate C12H19N2O8P 3.0 7.0 350.26 -0.5 140.08 5.0 4.0 False
2920 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole C14H17NO5S 4.0 7.0 311.36 0.12 103.04 2.0 5.0 True
2921 RWJ-51084 C19H25N5O2S 3.0 5.0 387.51 2.21 123.46 8.0 4.0 True
2922 D-Lysine C6H14N2O2 3.0 3.0 146.19 -0.47 89.34 5.0 5.0 True
2923 (2s)-Pyrrolidin-2-Ylmethylamine C5H12N2 2.0 2.0 100.17 -0.3 38.05 1.0 5.0 True
2924 4-Phenyl-1h-Imidazole C9H8N2 1.0 1.0 144.18 2.08 28.68 1.0 5.0 True
2925 Phenol C6H6O 1.0 1.0 94.11 1.39 20.23 0.0 5.0 True
2926 (6R)-Folinic acid C20H23N7O7 7.0 9.0 473.45 -0.73 219.84 10.0 4.0 False
2927 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid C14H23NO6 2.0 5.0 301.34 0.57 101.93 6.0 4.0 True
2928 2'-Deoxycytidine 5'-triphosphate C9H16N3O13P3 6.0 12.0 467.16 -1.18 250.19 8.0 4.0 False
2929 2',6'-Dichloro-Biphenyl-2,6-Diol C12H8Cl2O2 2.0 2.0 255.1 4.07 40.46 1.0 5.0 True
2930 Hexamethylene diamine C6H16N2 2.0 2.0 116.21 0.46 52.04 5.0 5.0 True
2931 Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] C17H19N3O6S3 2.0 8.0 457.56 0.98 130.24 4.0 4.0 True
2932 Thiocellobiose C12H22O10S 8.0 11.0 358.37 -4.68 180.3 4.0 5.0 False
2933 Dodecyl-Coa C33H58N7O17P3S 9.0 19.0 949.85 2.59 363.63 29.0 4.0 False
2934 Glutaral C5H8O2 0.0 2.0 100.12 0.55 34.14 4.0 5.0 True
2935 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine C21H25N5O3 2.0 6.0 395.46 2.42 101.78 8.0 4.0 True
2936 RU82197 C32H33N3O6 3.0 5.0 555.63 3.61 132.88 10.0 4.0 False
2937 4,6-Dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}hexopyranose C13H23NO8 8.0 9.0 321.33 -4.21 162.87 3.0 5.0 False
2938 2,6-Difluorobenzenesulfonamide C6H5F2NO2S 1.0 2.0 193.17 0.61 60.16 1.0 4.0 True
2939 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol C12H6BrClF4N2O2 1.0 3.0 401.54 4.36 55.12 2.0 5.0 True
2940 3'-Oxo-Adenosine C10H11N5O4 3.0 9.0 265.23 -1.77 136.38 2.0 5.0 True
2941 2',5'-Dideoxyuridine C9H12N2O4 2.0 5.0 212.21 -0.8 84.32 1.0 4.0 True
2942 Cysteinamide C3H8N2OS 3.0 3.0 120.18 -1.27 69.11 2.0 5.0 True
2943 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid C37H45N4O7P 6.0 5.0 688.76 4.11 187.92 7.0 4.0 False
2944 alpha-maltotriose C18H32O16 11.0 16.0 504.44 -7.57 268.68 7.0 5.0 False
2945 D-Treitol C4H10O4 4.0 4.0 122.12 -2.31 80.92 3.0 5.0 True
2946 Dodecyl-Alpha-D-Maltoside C24H46O11 7.0 11.0 510.62 -0.45 178.53 16.0 5.0 False
2947 p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate C20H30N7O23P5 10.0 24.0 891.36 -1.86 445.51 16.0 4.0 False
2948 2'-Deoxymaltose C12H22O10 7.0 10.0 326.3 -4.37 169.3 4.0 5.0 False
2949 beta-L-fucose C6H12O5 4.0 5.0 164.16 -2.19 90.15 0.0 5.0 True
2950 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid C6H8O5 3.0 4.0 160.12 -1.29 86.99 1.0 5.0 True
2951 Isoliquiritigenin C15H12O4 3.0 4.0 256.26 2.7 77.76 3.0 4.0 True
2952 C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide C7H14N4O6 6.0 8.0 250.21 -3.26 185.16 3.0 5.0 False
2953 4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid C14H20N3O8P 5.0 8.0 389.3 0.22 184.79 10.0 5.0 False
2954 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide C18H24ClN3O3 4.0 4.0 365.86 2.11 88.59 7.0 4.0 True
2955 Thiarsa Dihydroxy Cysteine C3H8AsNO4S 4.0 5.0 229.09 -1.9 103.78 4.0 5.0 True
2956 L-naphthyl-1-acetamido boronic acid alanine C17H22BN2O6 5.0 6.0 361.18 -0.22 142.11 8.0 4.0 False
2957 4-Deoxy-4-Amino-Beta-D-Glucose C6H13NO5 5.0 6.0 179.17 -3.26 116.17 1.0 5.0 True
2958 3-Phosphono-D-alanine C3H8NO5P 4.0 3.0 169.07 -1.42 120.85 3.0 5.0 True
2959 9-Methyl Uric Acid C6H6N4O3 3.0 4.0 182.14 -1.76 103.51 0.0 4.0 True
2960 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide C8H8N2O3S2 1.0 5.0 244.3 0.25 82.16 1.0 4.0 True
2961 Glutathionylspermidine C17H34N6O5S 8.0 8.0 434.56 -2.46 188.67 17.0 4.0 False
2962 3'-beta-Sialyl-beta-lactose C23H39NO19 13.0 18.0 633.55 -8.22 335.08 11.0 5.0 False
2963 Benzylsulfonic acid C7H8O3S 1.0 2.0 172.21 1.07 54.37 2.0 4.0 True
2964 Phenylphosphate C6H7O4P 2.0 2.0 174.09 1.16 66.76 2.0 4.0 True
2965 N-Succinyl Phenylglycine C12H13NO5 3.0 3.0 251.24 0.79 103.7 6.0 4.0 True
2966 Pterin Cytosine Dinucleotide C19H26N8O13P2S2 11.0 20.0 700.54 -1.94 317.95 9.0 4.0 False
2967 2-Allyl-6-Methyl-Phenol C10H12O 1.0 1.0 148.21 2.43 20.23 2.0 5.0 True
2968 4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One C8H2Cl4O2 0.0 2.0 271.91 3.97 26.3 0.0 4.0 True
2969 3-deoxy-D-arabino-hexonic acid C6H12O6 5.0 5.0 180.16 -2.46 118.22 5.0 5.0 True
2970 7-Deaza-7-Aminomethyl-Guanine C7H9N5O 4.0 4.0 179.18 -0.71 113.58 1.0 4.0 True
2971 N(G)-Iminoethylornithine C7H15N3O2 4.0 3.0 173.22 -0.23 99.2 5.0 4.0 True
2972 RU78300 C8H9O6P 2.0 4.0 232.13 0.98 93.06 4.0 5.0 True
2973 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide C10H11N5O2S 3.0 6.0 265.3 0.45 123.99 3.0 4.0 True
2974 L-Leucyl-Hydroxylamine C6H14N2O2 3.0 3.0 146.19 -0.13 75.35 3.0 4.0 True
2975 N-cyclohexyltaurine C8H17NO3S 2.0 3.0 207.29 0.8 66.4 4.0 4.0 True
2976 Glutathione disulfide C20H32N6O12S2 10.0 12.0 612.64 -3.88 317.64 21.0 4.0 False
2977 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide C26H19Br2N3O7S3 3.0 9.0 741.46 6.51 155.67 9.0 4.0 False
2978 Brivudine C11H13BrN2O5 3.0 6.0 333.14 -0.46 104.55 3.0 4.0 True
2979 Cephalosporin C C16H21N3O8S 4.0 8.0 415.42 -1.13 176.33 9.0 4.0 False
2980 5-fluorotryptophan C11H11FN2O2 3.0 2.0 222.22 1.26 79.11 3.0 5.0 True
2981 Guanosine 3'-monophosphate C10H14N5O8P 6.0 10.0 363.22 -2.57 206.04 4.0 4.0 False
2982 1,4-Dioxane C4H8O2 0.0 2.0 88.11 0.03 18.46 0.0 5.0 True
2983 Ferroheme C C34H36FeN4O4S2 4.0 6.0 684.67 4.17 90.48 8.0 5.0 False
2984 6-Hydro-1-Methyladenosine-5'-Monophosphate C11H16N5O7P 5.0 10.0 361.25 -2.02 175.94 4.0 5.0 False
2985 (2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate C10H15N2O4 2.0 5.0 227.24 0.0 112.41 3.0 5.0 True
2986 3-Amino-Alanine C3H9N2O2 3.0 2.0 105.12 -2.36 90.96 2.0 5.0 True
2987 Des(carbamimidoyl) zanamivir C11H18N2O7 6.0 7.0 290.27 -3.1 162.34 5.0 5.0 False
2988 Dexpropranolol C16H21NO2 2.0 3.0 259.35 2.58 41.49 6.0 5.0 True
2989 Maltose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
2990 Tyrosyladenylate C19H23N7O8S 6.0 14.0 509.5 -2.32 238.03 8.0 4.0 False
2991 Deoxycytidylyl-3',5'-guanosine C19H25N8O10P 6.0 16.0 556.43 -2.03 265.18 8.0 4.0 False
2992 {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid C10H18N2O8P2 6.0 6.0 356.21 0.32 169.44 7.0 5.0 False
2993 Dioxo(sulfanyl)molybdenum HMoO2S 1.0 2.0 161.01 0.14 34.14 0.0 4.0 True
2994 2-Pyridinethiol C5H5NS 1.0 2.0 111.17 1.37 12.89 0.0 5.0 True
2995 S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione C17H23IN4O8S 7.0 9.0 570.36 -0.63 202.52 13.0 4.0 False
2996 N-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine C30H30N6O6 4.0 11.0 570.61 2.66 152.88 9.0 4.0 False
2997 5,6-Cyclic-Tetrahydropteridine C8H9N5O3 3.0 6.0 223.19 -0.9 113.34 0.0 4.0 True
2998 (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester C13H14N2O3S3 2.0 5.0 342.47 2.35 81.42 5.0 3.0 True
2999 (+)-1-bromo-2-propanol C3H7BrO 1.0 1.0 138.99 0.76 20.23 1.0 5.0 True
3000 BIA C20H20F3N3O5 2.0 7.0 439.39 3.42 107.15 6.0 4.0 True
3001 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea C20H18N4O2 4.0 3.0 346.39 4.41 100.23 5.0 3.0 True
3002 Heptyl glucoside C13H26O6 4.0 6.0 278.35 -0.23 99.38 8.0 5.0 True
3003 3-Iodo-Benzyl Alcohol C7H7IO 1.0 1.0 234.04 1.78 20.23 1.0 5.0 True
3004 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid C7H14NO6P 4.0 4.0 239.16 -0.26 137.92 6.0 4.0 True
3005 CoA-S-acetyl 5-bromotryptamine C33H47BrN9O17P3S 11.0 19.0 1046.68 0.74 391.45 24.0 4.0 False
3006 4-(Acetylamino)-3-Guanidinobenzoic Acid C10H14N4O3 5.0 5.0 238.25 -0.04 130.47 4.0 4.0 True
3007 Malate Like Intermediate C4H4O5 2.0 5.0 132.07 -3.14 103.65 2.0 5.0 True
3008 Inositol-(1,3,4,5,6)-Pentakisphosphate C6H17O21P5 11.0 11.0 580.05 -3.25 354.03 10.0 5.0 False
3009 Mercaptoethanol C2H6OS 2.0 2.0 78.14 -0.09 20.23 1.0 5.0 True
3010 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol C12H6Cl4O2 2.0 2.0 323.99 5.38 40.46 1.0 5.0 False
3011 Triethyl phosphate C6H15O4P 0.0 4.0 182.16 2.2 44.76 6.0 4.0 True
3012 Huperzine B C16H20N2O 2.0 2.0 256.35 2.09 44.89 0.0 4.0 True
3013 8-Bromo-Adenosine-5'-Monophosphate C10H13BrN5O7P 5.0 10.0 426.12 -1.1 186.07 4.0 5.0 False
3014 Cobalt hexammine ion CoH18N6 6.0 0.0 161.12 -7.85 165.84 0.0 5.0 False
3015 Sri-9439 C18H17N7 3.0 7.0 331.38 2.66 115.63 3.0 5.0 True
3016 S-Arsonocysteine C3H8AsNO5S 4.0 4.0 245.09 -2.02 120.85 4.0 5.0 True
3017 2-Iminobiotin C10H17N3O2S 3.0 5.0 243.33 0.4 87.71 5.0 5.0 True
3018 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole C9H14N2O6 4.0 8.0 246.22 -2.11 129.07 2.0 5.0 True
3019 5'-O-(L-Threonylsulfamoyl)adenosine C14H21N7O8S 6.0 14.0 447.43 -3.89 238.03 7.0 4.0 False
3020 (S)-Mandelic acid C8H8O3 2.0 2.0 152.15 0.8 57.53 2.0 5.0 True
3021 7-Methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate) C11H20N5O14P3 8.0 14.0 539.22 -2.64 287.76 8.0 4.0 False
3022 M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene C11H15F3NO2 2.0 2.0 250.24 1.58 40.46 2.0 5.0 True
3023 N-Acetylproline C7H11NO3 1.0 2.0 157.17 0.08 57.61 1.0 5.0 True
3024 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate C14H22N4O8P2S 5.0 10.0 468.37 1.64 174.57 7.0 4.0 False
3025 N-Dimethyl-Lysine C8H18N2O2 2.0 3.0 174.24 0.13 66.56 6.0 5.0 True
3026 3-Acetylpyridine Adenine Dinucleotide C22H28N6O14P2 6.0 18.0 662.44 -2.54 295.07 11.0 4.0 False
3027 N-Carbamyl-D-Methionine C6H12N2O3S 3.0 3.0 192.24 -0.14 92.42 5.0 5.0 True
3028 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline C16H15N3O3 2.0 6.0 297.31 3.1 76.5 4.0 5.0 True
3029 Imidazole C3H4N2 1.0 1.0 68.08 0.41 28.68 0.0 5.0 True
3030 PF-00356231 C25H20N2O3S 2.0 4.0 428.51 5.42 79.29 7.0 4.0 False
3031 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione C17H14N2O4 2.0 4.0 310.31 2.1 84.5 3.0 4.0 True
3032 9-Aminophenanthrene C14H11N 1.0 1.0 193.25 3.58 26.02 0.0 5.0 True
3033 FR239087 C15H17Cl2N3O2 2.0 4.0 342.23 2.84 81.14 6.0 5.0 True
3034 Modified Ribosylated Glutamyl Ester C10H16FNO8 5.0 8.0 297.24 -2.54 159.54 6.0 4.0 False
3035 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One C14H16N2OS 2.0 2.0 260.36 2.37 36.1 2.0 4.0 True
3036 ZK-806711 C27H31N6O 3.0 4.0 455.59 2.85 105.75 5.0 5.0 True
3037 3,5-Diiodotyrosine C9H9I2NO3 3.0 3.0 432.98 1.56 83.55 3.0 5.0 True
3038 5'-O-(N-(Alanyl)sulfamoyl)adenosine C13H19N7O7S 5.0 13.0 417.4 -3.25 217.8 6.0 4.0 False
3039 2-Carboxyethylphosphonic Acid C3H7O5P 3.0 2.0 154.06 -0.36 94.83 3.0 4.0 True
3040 L-tyrosinamide C9H12N2O2 3.0 3.0 180.21 -0.25 89.34 3.0 5.0 True
3041 Hexadecanal C16H32O 0.0 1.0 240.43 5.67 17.07 14.0 5.0 False
3042 S-oxy-L-cysteine C3H7NO3S 3.0 3.0 137.16 -1.66 80.39 3.0 5.0 True
3043 CP-320626 C23H23ClFN3O3 3.0 3.0 443.91 3.28 85.43 5.0 4.0 True
3044 Fica C11H11FN2OS 3.0 2.0 238.29 1.97 44.89 3.0 4.0 True
3045 4-Methylimidazole C4H6N2 1.0 1.0 82.11 0.72 28.68 0.0 5.0 True
3046 4-Fluorotryptophane C11H11FN2O2 3.0 2.0 222.22 1.26 79.11 3.0 5.0 True
3047 N-Hydroxy-N-Isopropyloxamic Acid C5H9NO4 2.0 3.0 147.13 -0.3 77.84 1.0 4.0 True
3048 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid C21H17Cl2NO3S 1.0 3.0 434.34 6.48 57.61 5.0 4.0 False
3049 alpha-D-Xylopyranose C5H10O5 4.0 5.0 150.13 -2.58 90.15 0.0 5.0 True
3050 (2R,3R)-2,3-Dihydroxy-4-oxo-4-(propylamino)butanoic acid C7H13NO5 4.0 4.0 191.18 -1.68 106.86 5.0 4.0 True
3051 Chromophore (Met-Tyr-Gly) C16H19N3O4S 3.0 6.0 349.41 1.14 116.22 7.0 5.0 True
3052 (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester C8H18NO8P 5.0 8.0 287.2 -2.22 137.71 5.0 4.0 True
3053 Sanglifehrin A C60H91N5O13 9.0 14.0 1090.41 5.41 273.39 15.0 4.0 False
3054 Heptaethylene glycol C14H30O8 2.0 8.0 326.39 -0.93 95.84 19.0 5.0 False
3055 Enalkiren C35H56N6O6 7.0 8.0 656.87 2.52 191.69 18.0 4.0 False
3056 (2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide C18H32N2O7 6.0 7.0 388.46 -1.56 148.35 7.0 4.0 False
3057 Uridine-Diphosphate-N-Acetylglucosamine C17H27N3O17P2 9.0 16.0 607.36 -4.65 305.86 10.0 4.0 False
3058 Ethyl Isocyanide C3H6N 0.0 0.0 56.09 0.97 4.36 0.0 9.0 True
3059 3-(P-Tolyl)Propionic Acid C10H12O2 1.0 1.0 164.2 2.01 37.3 3.0 5.0 True
3060 1D-myo-inositol 1,4,5-trisphosphate C6H15O15P3 9.0 9.0 420.09 -3.48 260.97 6.0 5.0 False
3061 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate C43H89O6P 2.0 4.0 733.15 13.43 85.22 36.0 5.0 False
3062 Cytidine-5'-Monophosphate C9H14N3O8P 5.0 9.0 323.2 -2.45 177.36 4.0 4.0 False
3063 N2-[(Benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxo-3-pyrrolidinyl]-L-leucinamide C32H42N4O7 3.0 7.0 594.71 3.56 143.14 13.0 4.0 False
3064 O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose C7H14O5S 4.0 6.0 210.25 -1.63 79.15 2.0 5.0 True
3065 4-Nitrocatechol C6H5NO4 2.0 4.0 155.11 1.01 83.6 1.0 5.0 True
3066 gamma-Glutamylcysteine C8H14N2O5S 5.0 5.0 250.28 -1.32 129.72 7.0 4.0 True
3067 L-Octahydroindole-2-carboxylic acid C9H15NO2 2.0 2.0 169.22 0.99 49.33 1.0 5.0 True
3068 4-hydroxycoumarin C9H6O3 1.0 3.0 162.14 1.5 50.44 0.0 4.0 True
3069 2-Hydroxymethyl-Pyrrolidine-3,4-Diol C5H11NO3 4.0 4.0 133.15 -2.33 72.72 1.0 5.0 True
3070 6-hydroxynorleucine C6H13NO3 3.0 3.0 147.17 -0.44 83.55 5.0 5.0 True
3071 Deoxyuridine-5'-Diphosphate C9H14N2O11P2 5.0 9.0 388.16 -1.59 197.61 6.0 4.0 False
3072 5-Thio-a/B-D-Mannopyranosylamine C6H13NO4S 5.0 6.0 195.24 -2.54 106.94 1.0 5.0 True
3073 3-thiaoctanoyl-CoA C28H48N7O17P3S2 9.0 20.0 911.78 0.59 363.63 25.0 4.0 False
3074 Thiamine(1+) monophosphate C12H17N4O4PS 2.0 7.0 344.33 0.09 125.27 6.0 5.0 True
3075 (2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid C18H33N7O5 5.0 5.0 427.51 -0.86 183.45 8.0 4.0 False
3076 Diacetyldeuteroheme C34H32FeN4O6 3.0 8.0 648.5 1.77 131.62 8.0 4.0 False
3077 Uracil C4H4N2O2 2.0 2.0 112.09 -0.94 65.72 0.0 4.0 True
3078 2,4-deoxy-4-guanidino-5-N-acetyl-neuraminic acid C12H22N4O7 7.0 7.0 334.33 -3.91 200.72 6.0 5.0 False
3079 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione C16H14N2O2 1.0 3.0 266.3 1.93 54.86 3.0 4.0 True
3080 1,3-Thiazole-4-Carboxylic Acid C4H3NO2S 1.0 3.0 129.14 0.84 50.19 1.0 4.0 True
3081 S-Adenosyl-L-Homoselenocysteine C14H20N6O5Se 5.0 10.0 431.31 -1.63 182.63 7.0 5.0 False
3082 Ubenimex C16H24N2O4 4.0 4.0 308.38 0.53 112.65 8.0 4.0 True
3083 2s,4r-4-Methylglutamate C6H10NO4 2.0 4.0 160.15 -1.83 103.45 4.0 5.0 True
3084 Digalactosyl Diacyl Glycerol (Dgdg) C51H96O15 7.0 15.0 949.31 7.61 231.13 42.0 4.0 False
3085 delta-(L-alpha-Aminoadipoyl)-L-cysteinyl-D-vinylglycine C13H21N3O6S 6.0 6.0 347.39 -1.26 158.82 11.0 4.0 False
3086 SU9516 C13H11N3O2 2.0 3.0 241.25 1.91 67.01 2.0 4.0 True
3087 Tetrastearoyl cardiolipin C81H158O17P2 3.0 15.0 1466.09 24.57 236.95 82.0 4.0 False
3088 (S)-4-hydroxymandelonitrile C8H7NO2 2.0 3.0 149.15 0.95 64.25 1.0 5.0 True
3089 Beta-Amino Isobutyrate C4H8NO2 1.0 3.0 102.11 -1.67 66.15 2.0 5.0 True
3090 {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid C11H20N2O9P2 6.0 7.0 386.23 0.29 178.67 9.0 5.0 False
3091 3-(N-morpholino)propanesulfonic acid C7H15NO4S 1.0 4.0 209.27 -0.4 66.84 4.0 4.0 True
3092 Uridine-5'-Diphosphate C9H14N2O12P2 6.0 10.0 404.16 -2.62 217.84 6.0 4.0 False
3093 Gallichrome C28H44GaN9O13 7.0 13.0 784.43 0.2 345.88 13.0 4.0 False
3094 (2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid C14H19N5O5S2 4.0 10.0 401.47 -0.35 156.0 7.0 4.0 False
3095 Lysophosphatidylglycerol C22H44O9P 3.0 9.0 483.56 3.23 145.58 23.0 4.0 False
3096 4,6-dideoxy-4-amino-alpha-D-glucose C6H13NO4 4.0 5.0 163.17 -2.23 95.94 0.0 5.0 True
3097 N-hexadecanoylglycine C18H35NO3 2.0 2.0 313.48 4.67 66.4 16.0 4.0 False
3098 2-Benzyl-3-Iodopropanoic Acid C10H11IO2 1.0 1.0 290.1 2.36 37.3 4.0 5.0 True
3099 Acid yellow 54 free acid C18H16N4O9S2 4.0 10.0 496.48 2.8 208.81 6.0 4.0 False
3100 bis(5-amidino-benzimidazolyl)methanone zinc C17H18N8OZn 6.0 5.0 415.78 -1.09 160.49 2.0 4.0 False
3101 6-bromoindirubin-3'-oxime C16H10BrN3O2 3.0 4.0 356.18 3.42 73.72 0.0 4.0 True
3102 (3S)-3-(dioxidosulfanyl)-N-[(1E)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine C10H14N4O5S 3.0 8.0 302.31 -1.6 131.25 8.0 4.0 True
3103 N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide C20H23NO7 5.0 7.0 389.4 -0.2 128.48 6.0 4.0 True
3104 Uridylyl-2'-5'-phospho-adenosine C19H24N7O12P 7.0 17.0 573.41 -3.67 279.62 8.0 4.0 False
3105 2'-Deoxyuridine 3'-Monophosphate C9H13N2O8P 4.0 7.0 308.18 -1.71 151.08 4.0 4.0 False
3106 N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide C20H20ClN3S 2.0 3.0 369.92 4.77 50.41 7.0 5.0 True
3107 Cephalothin Group C16H18N2O6S2 3.0 8.0 398.46 0.54 121.8 8.0 4.0 True
3108 Lexacalcitol C29H48O4 3.0 4.0 460.7 5.86 69.92 9.0 5.0 False
3109 3-Trimethylsilylsuccinic Acid C7H14O4Si 2.0 2.0 190.27 1.25 74.6 4.0 5.0 True
3110 Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate C26H30N4O3 3.0 4.0 446.55 2.28 108.51 6.0 3.0 True
3111 3-methyl-benzene-1,2-diol C7H8O2 2.0 2.0 124.14 1.41 40.46 0.0 5.0 True
3112 (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid C12H14N2O3S 4.0 4.0 266.32 1.74 74.35 6.0 5.0 True
3113 N2-[(benzyloxy)carbonyl]-n1-[(3S)-1-cyanopyrrolidin-3-yl]-l-leucinamide C19H26N4O3 2.0 5.0 358.44 2.0 94.46 7.0 4.0 True
3114 N(4)-Adenosyl-N(4)-methyl-2,4-diaminobutanoic acid C15H23N7O5 5.0 11.0 381.39 -2.24 185.87 7.0 5.0 False
3115 Sparfosic acid C6H10NO8P 5.0 4.0 255.12 -1.79 161.23 6.0 4.0 False
3116 Violaxanthin C40H56O4 2.0 4.0 600.88 8.97 65.52 10.0 5.0 False
3117 Nicotinamide adenine dinucleotide phosphate C21H28N7O17P3 8.0 19.0 743.41 -3.53 367.62 13.0 4.0 False
3118 Thymine C5H6N2O2 2.0 2.0 126.11 -0.63 65.72 0.0 4.0 True
3119 Formycin-5'-Monophosphate C10H14N5O7P 6.0 9.0 347.22 -1.79 196.93 4.0 5.0 False
3120 BMS184394 C26H28O3 2.0 2.0 388.51 5.97 57.53 3.0 5.0 False
3121 Naringenin C15H12O5 3.0 5.0 272.26 2.51 86.99 1.0 4.0 True
3122 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide C9H12N2O2S 2.0 3.0 212.27 -0.02 72.19 1.0 4.0 True
3123 Heme D C34H32FeN4O10 4.0 9.0 712.49 0.23 205.44 10.0 4.0 False
3124 Trypanothione C27H49N9O10S2 13.0 13.0 723.88 -4.58 313.27 27.0 4.0 False
3125 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid C25H33NO3 2.0 2.0 395.54 5.16 66.4 14.0 4.0 False
3126 Cyclohexyl-Hexyl-Beta-D-Maltoside C24H44O11 7.0 11.0 508.61 -0.84 178.53 12.0 5.0 False
3127 N5-Methylglutamine C6H12N2O3 3.0 3.0 160.17 -1.08 92.42 4.0 4.0 True
3128 Reactive Red 1 Dye C19H16N8O10S3 7.0 15.0 612.58 1.79 310.8 7.0 4.0 False
3129 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One C18H26N2O5 4.0 5.0 350.42 1.84 110.1 8.0 4.0 True
3130 Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine C20H18N2 2.0 1.0 286.38 4.39 49.87 3.0 5.0 True
3131 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole C16H11BrF3N3O2S 1.0 4.0 446.25 3.97 77.98 3.0 4.0 True
3132 2'-O-Acetyl Adenosine-5-Diphosphoribose C17H25N5O15P2 7.0 18.0 601.36 -2.71 297.59 10.0 4.0 False
3133 8,9,10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione C9H14N2O7 5.0 7.0 262.22 -3.66 139.56 1.0 4.0 True
3134 Brequinar Analog C23H16FNO2 1.0 2.0 357.38 5.71 50.19 3.0 5.0 False
3135 5,10-Dimethylene Tetrahydromethanopterin C31H45N6O16P 11.0 18.0 788.7 -2.25 340.25 17.0 4.0 False
3136 8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide C28H36N10O15P2 9.0 22.0 814.6 -2.67 366.17 14.0 4.0 False
3137 (4S)-5-[[(2S)-1-[[(2S)-1-Amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid C32H34F4N4O12P2 9.0 7.0 804.58 2.04 282.75 18.0 4.0 False
3138 sn-glycero-3-phosphoethanolamine C5H14NO6P 4.0 6.0 215.14 -1.57 122.24 7.0 4.0 True
3139 alpha-D-Fucopyranose C6H12O5 4.0 5.0 164.16 -2.19 90.15 0.0 5.0 True
3140 Phosphomethylphosphonic acid guanosyl ester C11H17N5O10P2 7.0 11.0 441.23 -2.34 243.34 6.0 4.0 False
3141 (S)-Aspartimide C4H6N2O2 2.0 3.0 114.1 -1.64 72.19 0.0 4.0 True
3142 Uridine-5'-diphosphate-2-deoxy-2-fluoro-alpha-D-galactose C15H23FN2O16P2 8.0 15.0 568.29 -3.82 276.76 9.0 4.0 False
3143 2-Keto-3-Deoxygluconate C6H10O6 4.0 5.0 178.14 -2.26 115.06 5.0 4.0 True
3144 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole C15H11N3 1.0 2.0 233.27 3.04 41.57 1.0 5.0 True
3145 2'-Deoxyguanosine-5'-Diphosphate C10H15N5O10P2 6.0 11.0 427.2 -1.42 232.34 6.0 4.0 False
3146 7-Methylguanosine C11H16N5O5 5.0 8.0 298.28 -3.26 150.5 2.0 4.0 False
3147 4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose C25H43NO18 14.0 19.0 645.61 -8.56 321.17 9.0 5.0 False
3148 Alvocidib C21H20ClNO5 3.0 6.0 401.85 3.3 94.14 2.0 5.0 True
3149 L-serine O-sulfate C3H7NO6S 3.0 5.0 185.16 -1.78 126.92 4.0 4.0 True
3150 Mercaptomethyl Phosphonate CH3O3PS 1.0 4.0 126.07 -1.21 63.19 1.0 4.0 True
3151 D-Malic acid C4H6O5 3.0 3.0 134.09 -1.09 94.83 3.0 5.0 True
3152 Tricosanoic acid C23H46O2 1.0 1.0 354.62 8.28 37.3 21.0 5.0 False
3153 Galactose-uridine-5'-diphosphate C15H24N2O17P2 9.0 16.0 566.3 -4.79 296.99 9.0 4.0 False
3154 (4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate C7H14N2O5S 5.0 6.0 238.26 -1.75 146.87 7.0 5.0 False
3155 4-Acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid C14H23N5O5 5.0 5.0 341.37 -1.42 157.84 6.0 4.0 False
3156 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine C19H24ClN5O3 1.0 8.0 405.89 3.48 97.31 8.0 5.0 True
3157 2,6-diaminoquinazolin-4-ol C8H8N4O 3.0 5.0 176.18 0.5 98.05 0.0 5.0 True
3158 5H-pyrrolo[3,2-d]pyrimidin-4-amine C6H6N4 2.0 3.0 134.14 0.54 67.59 0.0 5.0 True
3159 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One C21H20N4O4S2 0.0 8.0 456.55 3.59 80.85 6.0 3.0 True
3160 Diethylene glycol ethyl methyl ether C7H16O3 0.0 3.0 148.2 0.69 27.69 7.0 5.0 True
3161 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide C15H10ClN3O 1.0 3.0 283.72 3.05 68.87 2.0 4.0 True
3162 6-O-Phosphoryl Inosine Monophosphate C10H14N4O11P2 6.0 11.0 428.19 -1.97 226.81 6.0 5.0 False
3163 alpha-D-galacturonic acid C6H10O7 5.0 6.0 194.14 -3.13 127.45 1.0 5.0 True
3164 Uridine-2',3'-vanadate C9H12N2O9V 4.0 8.0 343.14 -3.11 160.31 2.0 4.0 False
3165 (S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid C9H10N2O2Se 3.0 2.0 257.15 0.18 79.11 3.0 5.0 True
3166 4-Vinylguaiacol C9H10O2 1.0 2.0 150.18 2.04 29.46 2.0 5.0 True
3167 Equilenin C18H18O2 1.0 2.0 266.34 3.94 37.3 0.0 4.0 True
3168 Eniluracil C6H4N2O2 2.0 2.0 136.11 -0.96 65.72 0.0 3.0 True
3169 [Methylthio]Acetate C3H5O2S 0.0 3.0 105.14 -0.9 40.13 2.0 5.0 True
3170 Mevalonic acid C6H12O4 3.0 3.0 148.16 -0.41 77.76 4.0 5.0 True
3171 6-Chloro-2-fluoropurine C5H2ClFN4 1.0 3.0 172.55 1.15 54.46 0.0 5.0 True
3172 Aspartic Acid-4-Carboxymethyl Ester C6H9NO6 3.0 5.0 191.14 -1.58 126.92 5.0 4.0 True
3173 Brequinar C23H15F2NO2 1.0 2.0 375.37 5.85 50.19 3.0 5.0 False
3174 N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[(2-thiophen-2-ylacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide C29H43N5O8S 7.0 12.0 621.76 -0.81 190.08 14.0 4.0 False
3175 RU79073 C9H12NO4P 3.0 3.0 229.17 1.52 78.79 2.0 4.0 True
3176 AL5927 C12H14N2O5S3 2.0 6.0 362.45 0.88 115.56 6.0 4.0 True
3177 9-Beta-D-Xylofuranosyl-Adenine C10H13N5O4 4.0 9.0 267.25 -1.98 139.54 2.0 5.0 True
3178 Acylated ceftazidime C17H19N5O7S2 4.0 11.0 469.5 0.15 193.63 9.0 4.0 False
3179 Flavin-adenine dinucleotide-N5-isobutyl ketone C31H39N9O16P2 9.0 19.0 855.65 -2.07 368.97 14.0 4.0 False
3180 Phosphomethylphosphonic acid guanylate ester C11H18N5O13P3 8.0 13.0 521.21 -2.22 289.87 8.0 4.0 False
3181 Acetyleneurea C4H6N4O2 4.0 2.0 142.12 -1.74 82.26 0.0 4.0 True
3182 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide C22H26N4O2 1.0 4.0 378.48 3.01 71.57 5.0 4.0 True
3183 Z-Pro-Prolinal C18H22N2O4 0.0 4.0 330.38 1.98 66.92 4.0 4.0 True
3184 Benzyl N-[(2S)-5-(diaminomethylamino)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate C18H28FN5O4 5.0 7.0 397.45 -0.1 148.57 12.0 4.0 False
3185 [4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid C14H15N3O5 4.0 6.0 305.29 -0.62 136.45 5.0 5.0 True
3186 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose C8H12N2O4 3.0 6.0 200.19 -1.85 94.64 1.0 5.0 True
3187 Norcamphor C7H10O 0.0 1.0 110.16 1.38 17.07 0.0 4.0 True
3188 10-Propargyl-5,8-Dideazafolic Acid C24H23N5O6 5.0 7.0 477.48 1.19 178.71 10.0 3.0 False
3189 L-Myo-Inositol-1-Phosphate C6H11O9P 5.0 9.0 258.12 -4.98 173.57 2.0 5.0 False
3190 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate C12H18NO9P 7.0 7.0 351.25 -1.01 176.78 9.0 5.0 False
3191 S-Phosphocysteine C3H8NO5PS 4.0 4.0 201.14 -0.78 120.85 4.0 5.0 True
3192 N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid C22H30F3N5O8 9.0 9.0 549.5 -0.07 240.82 12.0 4.0 False
3193 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid C8H14O8 6.0 7.0 238.19 -3.38 147.68 3.0 5.0 False
3194 Biotinyl P-Nitroaniline C16H20N4O4S 3.0 5.0 364.43 2.26 113.37 7.0 4.0 True
3195 Isopenicillin N C14H21N3O6S 4.0 6.0 359.4 -0.8 150.03 7.0 4.0 False
3196 (3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium C12H19N4O3 5.0 5.0 267.31 -3.76 98.39 3.0 4.0 True
3197 3-Tyrosine C9H11NO3 3.0 3.0 181.19 0.35 83.55 3.0 5.0 True
3198 Glutaric Acid C5H8O4 2.0 2.0 132.12 0.33 74.6 4.0 4.0 True
3199 5-Iodouracil C4H3IN2O2 2.0 2.0 237.98 -0.33 65.72 0.0 4.0 True
3200 CRA_11092 C21H23FN4O2 4.0 4.0 382.44 4.32 108.01 4.0 5.0 True
3201 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400 C18H38O9 1.0 9.0 398.49 0.13 94.07 24.0 5.0 False
3202 4-[[(2S)-1-[[6-[(1-Amino-1-oxo-3-sulfanylpropan-2-yl)amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxobutanoic acid C32H41F4N5O13P2S 11.0 9.0 873.71 0.95 311.85 23.0 4.0 False
3203 SP-876 C20H25N3O10S 5.0 7.0 499.5 -0.52 207.48 12.0 4.0 False
3204 Cyclohexylformamide C7H13NO 1.0 1.0 127.19 1.07 29.1 2.0 4.0 True
3205 P-Hydroxybenzaldehyde C7H6O2 1.0 2.0 122.12 1.2 37.3 1.0 5.0 True
3206 Tetrahydrodeoxyuridine C9H14N2O5 3.0 5.0 230.22 -1.6 99.1 2.0 4.0 True
3207 (4r)-2-Methylpentane-2,4-Diol C6H14O2 2.0 2.0 118.18 0.53 40.46 2.0 5.0 True
3208 1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine C20H45NO8P2 3.0 7.0 489.53 5.0 137.54 23.0 4.0 False
3209 Spermidine C7H19N3 3.0 3.0 145.25 -0.34 64.07 7.0 5.0 True
3210 alpha-N-Acetyl-D-galactosamine C8H15NO6 5.0 6.0 221.21 -3.08 119.25 2.0 4.0 True
3211 Butyric Acid C4H8O2 1.0 1.0 88.11 0.87 37.3 2.0 5.0 True
3212 4,5-Dehydro-L-Iduronic Acid C6H8O7 5.0 6.0 192.12 -2.09 127.45 1.0 5.0 True
3213 Tris-Hydroxymethyl-Methyl-Ammonium C4H12NO3 3.0 3.0 122.14 -1.72 60.69 3.0 5.0 True
3214 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide C18H13Cl2N7O2 3.0 8.0 430.26 2.74 131.84 4.0 4.0 True
3215 FR230513 C18H19N3O2 2.0 4.0 309.37 2.3 81.14 6.0 5.0 True
3216 WRR-99 C19H28N2O5 4.0 4.0 364.44 1.1 115.73 11.0 4.0 False
3217 Ferricrocin-iron C28H50FeN9O13 10.0 10.0 776.6 -4.86 329.44 13.0 4.0 False
3218 Phencyclidine C17H25N 0.0 1.0 243.39 4.33 3.24 2.0 5.0 True
3219 N-Pyridoxyl-Threonine-5-Monophosphate C12H19N2O8P 6.0 7.0 350.26 -0.37 169.44 8.0 5.0 False
3220 Alpha-Benzyl-Aminobenzyl-Phosphonic Acid C14H16NO3P 3.0 2.0 277.26 2.65 69.56 5.0 5.0 True
3221 Pyruvamide C3H5NO2 1.0 2.0 87.08 -0.94 60.16 1.0 4.0 True
3222 Glucose-6-Phosphate C6H13O9P 6.0 7.0 260.13 -3.26 164.75 7.0 4.0 False
3223 N~2~-Succinylornithine C9H16N2O5 4.0 4.0 232.24 -0.84 129.72 8.0 4.0 True
3224 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one C22H23N3O5S 4.0 6.0 441.51 1.83 118.97 2.0 4.0 True
3225 4-Thio-beta-D-glucopyranose C6H12O5S 5.0 6.0 196.22 -2.28 90.15 1.0 5.0 True
3226 Oxyphenbutazone C19H20N2O3 1.0 3.0 324.38 3.49 60.85 5.0 4.0 True
3227 (3R,4R,5S,6R)-6-Fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate C5H8FO5 3.0 5.0 167.11 -2.92 92.98 0.0 5.0 True
3228 Pyruvaldehyde C3H4O2 0.0 2.0 72.06 -0.23 34.14 1.0 4.0 True
3229 Diphenylacetic acid C14H12O2 1.0 1.0 212.25 2.9 37.3 3.0 4.0 True
3230 Mesoxalic acid C3H2O5 2.0 3.0 118.04 -1.28 91.67 2.0 4.0 True
3231 2,6-Diaminopimelic Acid C7H14N2O4 4.0 4.0 190.2 -1.02 126.64 6.0 5.0 True
3232 RU82209 C31H34F2N3O6P 4.0 4.0 613.6 4.33 136.04 10.0 4.0 False
3233 Pterin-6-Yl-Methyl-Monophosphate C7H8N5O5P 4.0 7.0 273.14 -1.1 164.31 3.0 4.0 False
3234 7-methyl-5'-guanylic acid C11H17N5O8P 6.0 9.0 378.26 -3.14 197.03 4.0 4.0 False
3235 1,2,4-Triazole C2H3N3 1.0 2.0 69.07 -0.2 41.57 0.0 5.0 True
3236 CRA_9785 C15H11F3N4O2 3.0 3.0 336.27 0.67 112.58 3.0 5.0 True
3237 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide C19H21N3O3S 3.0 3.0 371.46 2.74 105.05 6.0 4.0 True
3238 gamma-Glutamyl[S-(2-iodobenzyl)cysteinyl]glycine C17H22IN3O6S 5.0 6.0 523.35 0.4 158.82 12.0 4.0 False
3239 Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] C18H21N3O6S3 1.0 8.0 471.58 1.29 119.24 5.0 4.0 True
3240 Capric acid C10H20O2 1.0 1.0 172.27 3.21 37.3 8.0 5.0 True
3241 5-deoxyflavanone C15H12O4 2.0 4.0 256.26 2.8 66.76 1.0 4.0 True
3242 S-benzylglutathione C17H23N3O6S 5.0 6.0 397.45 -0.2 158.82 12.0 4.0 False
3243 Glucaric acid C6H10O8 6.0 6.0 210.14 -3.4 155.52 5.0 5.0 False
3244 Tiratricol C14H9I3O4 2.0 3.0 621.93 4.63 66.76 4.0 4.0 False
3245 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid C24H18Cl2F3NO3 1.0 2.0 496.31 6.35 57.61 7.0 4.0 False
3246 (S)-Rolipram C16H21NO3 1.0 3.0 275.35 2.62 47.56 4.0 4.0 True
3247 [(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron C13H19BClN2O6 5.0 6.0 345.57 -0.72 142.11 8.0 4.0 False
3248 Diminazene C14H15N7 5.0 4.0 281.32 2.37 136.49 5.0 4.0 True
3249 3'-deoxyguanosine C10H13N5O4 4.0 8.0 267.25 -1.66 139.28 2.0 4.0 True
3250 4-(trifluoromethyl)phenol C7H5F3O 1.0 1.0 162.11 2.41 20.23 0.0 5.0 True
3251 L-2-amino-4-methoxy-cis-but-3-enoic acid C5H9NO3 2.0 3.0 131.13 -0.44 72.55 3.0 5.0 True
3252 3-Hydroxybutyryl-Coenzyme A C25H42N7O18P3S 10.0 20.0 853.63 -1.56 383.86 21.0 4.0 False
3253 4-hydroxyphenacyl coenzyme A C29H42N7O18P3S 10.0 20.0 901.68 -0.27 383.86 22.0 4.0 False
3254 Mecobalamin C63H91CoN13O14P 9.0 16.0 1344.4 0.92 417.0 16.0 5.0 False
3255 Ribostamycin C17H34N4O10 10.0 14.0 454.48 -6.65 262.38 6.0 5.0 False
3256 Kabiramide C C48H75N5O14 4.0 19.0 946.15 6.15 257.56 18.0 4.0 False
3257 Modified Acarbose Hexasaccharide C37H63NO26 18.0 27.0 937.89 -10.86 439.01 13.0 5.0 False
3258 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose C14H25NO11 8.0 11.0 383.35 -5.25 198.4 5.0 5.0 False
3259 Deoxycholic acid C24H40O4 3.0 3.0 392.58 4.48 77.76 4.0 5.0 True
3260 L-709,587 C52H76N2O13 3.0 14.0 937.18 6.02 192.52 8.0 4.0 False
3261 5-[4-(2-Hydroxyethyl)-1-piperidinyl]-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione C17H21N3O4 3.0 4.0 331.37 0.55 102.23 4.0 4.0 True
3262 9-(4-Hydroxyphenyl)-2,7-Phenanthroline C18H12N2O 1.0 3.0 272.31 4.16 46.01 1.0 5.0 True
3263 7-(Carboxyamino)-8-Amino-Nonanoic Acid C10H20N2O4 4.0 3.0 232.28 1.0 112.65 8.0 5.0 True
3264 5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione C18H17NO4 0.0 5.0 311.34 2.82 57.53 4.0 4.0 True
3265 Adamantane C10H16 0.0 0.0 136.24 2.83 0.0 0.0 5.0 True
3266 ISO24 C9H12NO4P 3.0 2.0 229.17 1.96 86.63 3.0 4.0 True
3267 Pyridoxal-5'-Phosphate-N-Oxide C8H10NO7P 3.0 5.0 263.14 -0.24 131.0 4.0 5.0 True
3268 2-Iodobenzylthio Group C7H7IS 1.0 1.0 250.1 2.72 0.0 1.0 5.0 True
3269 3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1,4-dienyl)-alanine C9H10N2O4 4.0 5.0 210.19 -0.24 124.47 3.0 4.0 True
3270 Argifin C29H41N9O10 10.0 9.0 675.7 -2.79 288.32 8.0 3.0 False
3271 Lpc-Ether C26H57NO6P 2.0 5.0 510.72 6.47 85.22 26.0 4.0 False
3272 1,3-DI(N-Propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene C27H41N5O14 10.0 15.0 659.65 -3.63 305.72 16.0 4.0 False
3273 Ethanesulfonic acid C2H6O3S 1.0 2.0 110.13 -0.11 54.37 1.0 4.0 True
3274 Glycinamide C2H6N2O 2.0 2.0 74.08 -1.57 69.11 1.0 5.0 True
3275 Guanidine-3-propanol C4H12N3O 4.0 1.0 118.16 -3.28 86.24 3.0 5.0 True
3276 Cytidyl-2'-5'-phospho-guanosine C19H25N8O12P 8.0 18.0 588.43 -4.09 305.64 8.0 4.0 False
3277 1-Guanidinium-7-Aminoheptane C8H22N4 4.0 4.0 174.29 -0.31 90.09 8.0 5.0 True
3278 Beta-Hydroxyaspartic Acid C4H7NO5 4.0 4.0 149.1 -2.16 120.85 3.0 5.0 True
3279 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate C9H15N3O10P2 6.0 8.0 387.18 -2.02 200.41 6.0 4.0 False
3280 N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide C26H30N4O6S 2.0 7.0 526.62 2.51 138.68 8.0 4.0 False
3281 CRA_1144 C14H12N4O 3.0 2.0 252.28 -0.23 103.35 2.0 5.0 True
3282 3-hydroxyanthranilic acid C7H7NO3 3.0 3.0 153.14 0.67 83.55 1.0 5.0 True
3283 Phosphonoacetohydroxamic Acid C2H6NO5P 4.0 3.0 155.05 -1.33 106.86 2.0 4.0 True
3284 2,3-di-O-phytanyl-sn-glycerol C43H88O3 1.0 3.0 653.17 13.31 38.69 34.0 5.0 False
3285 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid C22H21NO3S 1.0 3.0 379.48 5.48 57.61 5.0 4.0 False
3286 (2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide) C38H62N8O4 8.0 8.0 694.97 4.2 192.5 27.0 4.0 False
3287 [{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate C6H9ClN2O6P2 5.0 4.0 302.55 0.79 139.98 4.0 4.0 True
3288 (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One C14H10N2O2 2.0 3.0 238.25 2.47 61.69 1.0 4.0 True
3289 Picric acid C6H3N3O7 1.0 7.0 229.1 1.12 149.65 3.0 5.0 False
3290 beta-D-Galactopyranuronic acid C6H10O7 5.0 6.0 194.14 -3.13 127.45 1.0 5.0 True
3291 5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine C9H16N4 1.0 4.0 180.25 0.82 55.04 3.0 5.0 True
3292 S,S-Propylthiocysteine C6H13NOS2 1.0 4.0 179.31 1.3 43.09 6.0 5.0 True
3293 Tribenuron Methyl C15H17N5O6S 1.0 9.0 395.4 0.51 140.68 5.0 4.0 False
3294 1-deoxy-1-methoxycarbamido-beta-D-glucopyranose C8H15NO7 5.0 7.0 237.21 -2.86 128.48 2.0 4.0 True
3295 (2R,4S)-2-[(1R)-1-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid C16H21N3O5S 5.0 7.0 367.43 -0.03 141.75 6.0 4.0 False
3296 Butylamine C4H11N 1.0 1.0 73.14 0.75 26.02 2.0 5.0 True
3297 4-Iodo-L-phenylalanine C9H10INO2 2.0 2.0 291.09 1.25 63.32 3.0 5.0 True
3298 L-cysteic acid C3H7NO5S 3.0 4.0 169.16 -1.71 117.69 3.0 4.0 True
3299 Vitamin B6 Complexed with 2-Amino-Pentanoic Acid C13H21N2O7P 5.0 6.0 348.29 1.05 149.21 9.0 5.0 False
3300 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol C10H13N5O2 2.0 6.0 235.25 0.54 106.78 4.0 4.0 True
3301 P1-(adenosine-5'-P5-(uridine-5')pentaphosphate C19H28N7O24P5 11.0 25.0 893.33 -3.2 465.74 16.0 4.0 False
3302 Zidovudine monophosphate C10H14N5O7P 3.0 7.0 347.22 -0.08 179.61 5.0 4.0 False
3303 Acetic Acid Salicyloyl-Amino-Ester C9H9NO4 2.0 4.0 195.17 0.6 75.63 1.0 4.0 True
3304 6-oxouridine 5'-phosphate C9H13N2O10P 5.0 8.0 340.18 -2.99 182.93 4.0 4.0 False
3305 4-Fluorophenethyl Alcohol C8H9FO 1.0 1.0 140.16 1.36 20.23 2.0 5.0 True
3306 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid C10H10N2O5S 4.0 5.0 270.27 0.12 115.73 2.0 4.0 True
3307 Digoxigenin C23H34O5 3.0 5.0 390.52 2.58 86.99 1.0 4.0 True
3308 9-N-Phenylmethylamino-Tacrine C20H20N2 1.0 2.0 288.39 4.73 24.92 3.0 5.0 True
3309 beta-2-Thienyl-L-alanine C7H9NO2S 2.0 3.0 171.22 0.7 63.32 3.0 5.0 True
3310 2,3-Dihydroxy-Valerianic Acid C6H12O4 3.0 3.0 148.16 -0.41 77.76 3.0 5.0 True
3311 Cystein-S-Yl Cacodylate C5H12AsNO3S 2.0 4.0 241.14 0.26 80.39 4.0 5.0 True
3312 N-Cyclohexyl-N'-Decylurea C17H34N2O 2.0 1.0 282.47 4.76 41.13 10.0 4.0 False
3313 (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine C23H19F2N3 1.0 3.0 375.42 5.54 37.81 5.0 5.0 False
3314 2-Hydroxy-Tryptophan C11H12N2O3 4.0 3.0 220.23 0.83 99.34 3.0 5.0 True
3315 Tartronate C3H2O5 1.0 5.0 118.04 -4.15 100.49 2.0 5.0 True
3316 Dibenzofuran-4,6-Dicarboxylic Acid C14H8O5 2.0 3.0 256.21 2.98 87.74 2.0 4.0 True
3317 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid C8H15NO4 2.0 3.0 189.21 0.58 77.84 6.0 5.0 True
3318 Uridine monophosphate C9H13N2O9P 5.0 8.0 324.18 -2.73 171.31 4.0 4.0 False
3319 S-(4-nitrobenzyl)glutathione C17H22N4O8S 5.0 8.0 442.45 -0.29 201.96 13.0 4.0 False
3320 4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol C14H25N3O14P2 8.0 15.0 521.31 -3.2 273.58 11.0 4.0 False
3321 Hydracrylic acid C3H6O3 2.0 2.0 90.08 -0.55 57.53 2.0 5.0 True
3322 (Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide C44H85NO8P 1.0 7.0 787.14 12.36 108.36 40.0 4.0 False
3323 WRR-112 C19H28N2O5 4.0 4.0 364.44 1.1 115.73 11.0 4.0 False
3324 1-Hexadecanosulfonyl-O-L-Serine C19H39NO5S 2.0 5.0 393.59 4.23 106.69 19.0 4.0 False
3325 N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide C11H12ClN3O2S 2.0 4.0 285.76 1.13 85.08 4.0 4.0 True
3326 N-phenylthiourea C7H8N2S 2.0 1.0 152.22 1.34 38.05 1.0 4.0 True
3327 Piritrexim C17H19N5O2 2.0 7.0 325.37 2.11 109.17 4.0 5.0 True
3328 Lanosterol C30H50O 1.0 1.0 426.73 8.48 20.23 4.0 5.0 False
3329 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide C11H17N3O3S 3.0 4.0 271.34 -0.2 115.28 6.0 4.0 True
3330 5-Mercaptoethanol-2-decenoyl-coenzyme A C33H55N7O18P3S2 10.0 20.0 994.89 0.91 382.55 30.0 4.0 False
3331 Succinyl-Coenzyme A C25H40N7O19P3S 10.0 20.0 867.61 -1.47 400.93 22.0 4.0 False
3332 D-Threonine C4H9NO3 3.0 3.0 119.12 -1.22 83.55 2.0 5.0 True
3333 Vanoxerine C28H32F2N2O 0.0 3.0 450.57 5.32 15.71 10.0 5.0 False
3334 N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide C26H33F3N4O7 4.0 6.0 570.57 1.52 161.98 11.0 4.0 False
3335 Cyclohexanol C6H12O 1.0 1.0 100.16 1.31 20.23 0.0 5.0 True
3336 12-Hydroxydodecanoic Acid C12H24O3 2.0 2.0 216.32 2.96 57.53 11.0 5.0 False
3337 6-Methylamino-5-Nitroisocytosine C5H7N5O3 3.0 6.0 185.14 -0.7 126.94 2.0 4.0 True
3338 1-Hydroxy-2-S-glutathionyl-3-para-nitrophenoxy-propane C19H26N4O10S 6.0 10.0 502.5 -1.05 231.42 16.0 4.0 False
3339 S-Ethyl-N-Phenyl-Isothiourea C9H12N2S 1.0 2.0 180.28 2.39 38.38 2.0 5.0 True
3340 Adenosine 5'-phosphosulfate C10H14N5O10PS 5.0 13.0 427.29 -2.04 229.44 6.0 4.0 False
3341 Bicine C6H13NO4 3.0 4.0 163.17 -1.64 81.0 6.0 5.0 True
3342 [(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium C9H20N3O2 3.0 2.0 202.28 -0.38 103.32 7.0 5.0 True
3343 6-Hydroxy-6-Methyl-Heptan-3-One C8H16O2 1.0 2.0 144.21 1.52 37.3 4.0 4.0 True
3344 RU85053 C33H35N3O7 4.0 5.0 585.66 3.42 153.11 11.0 4.0 False
3345 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid C17H17F2N2O7P 5.0 4.0 430.3 1.52 167.02 8.0 4.0 False
3346 5'-Fluoro-5'-Deoxyadenosine C10H12FN5O3 3.0 8.0 269.24 -1.0 119.31 2.0 5.0 True
3347 3-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one C10H17NO7 5.0 7.0 263.25 -3.31 128.48 2.0 5.0 True
3348 6-aza uridine 5'-monophosphate C8H12N3O9P 5.0 9.0 325.17 -3.34 184.2 4.0 4.0 False
3349 N-Ethyl-5'-Carboxamido Adenosine C12H16N6O4 4.0 9.0 308.3 -1.84 148.41 3.0 4.0 False
3350 alpha,beta-Dehydroaminobutyric acid C4H7NO2 2.0 2.0 101.1 -0.07 63.32 1.0 5.0 True
3351 N-acetyl-alpha-neuraminic acid C11H19NO9 7.0 8.0 309.27 -3.87 176.78 5.0 5.0 False
3352 3,4-Dihydro-5-Methyl-Isoquinolinone C10H11NO 1.0 1.0 161.2 1.28 29.1 0.0 5.0 True
3353 2'-Deoxy-thymidine-beta-L-rhamnose C16H26N2O15P2 7.0 14.0 548.33 -2.43 256.53 8.0 4.0 False
3354 (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol C6H10N2OS 2.0 4.0 158.23 0.52 59.14 2.0 5.0 True
3355 5'-Guanylylmethylenebisphosphonate C11H18N5O13P3 8.0 13.0 521.21 -2.22 289.87 8.0 4.0 False
3356 Purine Riboside-5'-Monophosphate C10H13N4O7P 4.0 9.0 332.21 -1.45 160.05 4.0 5.0 False
3357 Coproporphyrin I C36H38N4O8 6.0 6.0 654.72 6.56 206.56 12.0 5.0 False
3358 p-Chlorobenzoic acid C7H5ClO2 1.0 1.0 156.57 2.04 37.3 1.0 4.0 True
3359 2-Amino-1H-benzimidazol-5-ol C7H7N3O 3.0 3.0 149.15 0.85 74.93 0.0 5.0 True
3360 3,9-Dimethyladenine C7H10N5 1.0 4.0 164.19 -0.63 60.61 0.0 5.0 True
3361 S-2-(Boronoethyl)-L-Cysteine C5H13BNO5S 5.0 6.0 210.04 -1.95 124.01 6.0 5.0 True
3362 Etheno-Nadp C17H24N5O17P3 8.0 18.0 663.32 -2.5 316.44 11.0 4.0 False
3363 Ethylene Dichloride C2H4Cl2 0.0 0.0 98.96 1.46 0.0 1.0 9.0 True
3364 Xylarohydroxamate C5H8NO7 5.0 7.0 194.12 -4.68 150.15 4.0 4.0 False
3365 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine C11H14N4O3 2.0 7.0 250.26 -0.22 93.29 2.0 5.0 True
3366 2-Cyclopropylmethylenepropanal C7H12O 0.0 1.0 112.17 1.62 17.07 3.0 5.0 True
3367 4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One C20H20FN3O4 5.0 5.0 385.4 1.08 120.6 4.0 3.0 True
3368 Pantothenoylaminoethenethiol C11H20N2O4S 5.0 5.0 276.36 -0.61 98.66 7.0 4.0 True
3369 3-Hydroxyimino Quinic Acid C7H11NO6 5.0 6.0 205.17 -1.85 130.58 1.0 5.0 True
3370 N-acetyl-alpha-D-glucosamine C8H15NO6 5.0 6.0 221.21 -3.08 119.25 2.0 4.0 True
3371 2-Methylbutanoic Acid C5H10O2 1.0 1.0 102.13 1.12 37.3 2.0 5.0 True
3372 Compound 4-D C27H29NO4S 2.0 6.0 463.6 5.93 62.16 6.0 5.0 False
3373 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate C22H20ClN3O4 3.0 3.0 425.87 2.71 102.5 6.0 4.0 True
3374 Arabinose-5-phosphate C5H13O8P 6.0 6.0 232.12 -2.83 147.68 6.0 5.0 False
3375 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate C7H10NO4 3.0 5.0 172.16 -2.88 106.61 1.0 5.0 True
3376 N-Acetyl-glucosamine thiazoline C8H13NO4S 3.0 6.0 219.26 -1.04 82.28 1.0 5.0 True
3377 Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester C26H33ClN2O2 0.0 3.0 441.02 6.48 32.78 5.0 4.0 False
3378 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole C14H14N4O2 4.0 4.0 270.29 2.44 97.82 3.0 5.0 True
3379 Isovaleric Acid C5H10O2 1.0 1.0 102.13 1.12 37.3 2.0 5.0 True
3380 2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose C16H26N2O16P2 8.0 15.0 564.33 -3.46 276.76 9.0 4.0 False
3381 P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid C14H11IO3S 1.0 3.0 386.21 3.77 54.37 4.0 4.0 True
3382 Flurbiprofen Methyl Ester C16H15FO2 0.0 2.0 258.29 3.77 26.3 3.0 4.0 True
3383 Tromethamine C4H11NO3 4.0 4.0 121.14 -2.34 86.71 3.0 5.0 True
3384 Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate C11H19N5O15P4 8.0 15.0 585.19 -1.4 316.43 10.0 4.0 False
3385 Doconexent C22H32O2 1.0 1.0 328.5 6.55 37.3 14.0 5.0 False
3386 N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide C11H21N3O4 3.0 4.0 259.31 -0.11 110.52 4.0 4.0 True
3387 Radicicol C18H17ClO6 2.0 6.0 364.78 2.69 96.36 0.0 4.0 True
3388 FG-9041 C8H4N4O6 2.0 6.0 252.14 0.03 152.0 2.0 4.0 False
3389 Dihydrolipoic Acid C8H16O2S2 3.0 3.0 208.35 2.25 37.3 7.0 5.0 True
3390 5-fluoro-2'-deoxyuridine-5'-monophosphate C9H12FN2O8P 4.0 7.0 326.17 -1.57 151.08 4.0 4.0 False
3391 5-methyl-2'-deoxypseudouridine C10H14N2O5 3.0 6.0 242.23 -1.74 104.55 2.0 4.0 True
3392 4-Hydroperoxy-2-Methoxy-Phenol C7H8O4 2.0 4.0 156.14 1.25 58.92 2.0 5.0 True
3393 2'-cytidylic acid C9H14N3O8P 5.0 9.0 323.2 -2.45 177.36 4.0 4.0 False
3394 Propanoic acid C3H6O2 1.0 1.0 74.08 0.48 37.3 1.0 5.0 True
3395 Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide C21H30N4O4 2.0 5.0 402.5 1.67 103.69 9.0 4.0 True
3396 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 C30H43N3O6S 3.0 6.0 573.76 3.13 125.04 9.0 4.0 False
3397 D-Eritadenine C9H11N5O4 4.0 8.0 253.22 -1.79 147.38 4.0 5.0 False
3398 N-hydroxyguanidine CH5N3O 4.0 2.0 75.07 -1.14 82.13 0.0 4.0 True
3399 Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine C22H22BrNO2 0.0 3.0 412.33 5.92 25.61 8.0 5.0 False
3400 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol C12H24O5 3.0 5.0 248.32 0.41 79.15 7.0 5.0 True
3401 alpha-D-quinovopyranose C6H12O5 4.0 5.0 164.16 -2.19 90.15 0.0 5.0 True
3402 Glutamyl Group C5H10NO3 2.0 2.0 132.14 -1.34 82.01 4.0 5.0 True
3403 Dethiobiotin C10H18N2O3 3.0 2.0 214.26 1.09 78.43 6.0 4.0 True
3404 Lactaldehyde C3H6O2 1.0 2.0 74.08 -0.43 37.3 1.0 4.0 True
3405 Bisindolylmaleimide I C25H24N4O2 2.0 4.0 412.49 3.64 70.13 6.0 4.0 True
3406 Glucosaminyl-(Alpha-6)-D-Myo-Inositol C12H23NO10 9.0 11.0 341.31 -6.04 206.32 3.0 5.0 False
3407 2-Aminoquinazolin-4(3h)-One C8H7N3O 2.0 3.0 161.16 0.51 71.77 0.0 4.0 True
3408 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid C15H12Cl2O4 1.0 3.0 327.16 4.64 55.76 5.0 5.0 True
3409 N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea C19H27N5O 4.0 2.0 341.46 2.36 105.53 4.0 4.0 True
3410 Phenacetin C10H13NO2 1.0 2.0 179.22 2.04 38.33 3.0 5.0 True
3411 Elaidamide C18H35NO 1.0 1.0 281.48 5.51 43.09 15.0 5.0 False
3412 Mevinolinic acid C24H38O6 3.0 5.0 422.56 3.72 104.06 10.0 4.0 False
3413 (5-Hydroxy-6-methyl-4-{[(E)-(3-oxo-1,2-oxazolidin-4-ylidene)amino]methyl}-3-pyridinyl)methyl dihydrogen phosphate C11H14N3O7P 4.0 7.0 331.22 -0.29 150.57 5.0 5.0 False
3414 GC-24 C24H24O4 2.0 3.0 376.45 4.65 66.76 7.0 5.0 True
3415 2,3-Dimethylimidazolium Ion C5H9N2 0.0 1.0 97.14 0.15 19.07 0.0 5.0 True
3416 L-methionine sulfone C5H11NO4S 2.0 4.0 181.21 -1.17 97.46 4.0 4.0 True
3417 GW-3965 C33H31ClF3NO3 1.0 3.0 582.06 8.09 49.77 13.0 4.0 False
3418 5-Aminouracil C4H5N3O2 3.0 3.0 127.1 -1.35 91.74 0.0 4.0 True
3419 Benzoic acid C7H6O2 1.0 1.0 122.12 1.38 37.3 1.0 4.0 True
3420 Trifluoroalanine C3H4F3NO2 2.0 2.0 143.06 -0.04 63.32 1.0 5.0 True
3421 2-Dehydropantoate C6H10O4 2.0 3.0 146.14 -0.34 74.6 3.0 4.0 True
3422 Palmitic Acid C16H32O2 1.0 1.0 256.43 5.55 37.3 14.0 5.0 False
3423 3-Aminomethyl-Pyridinium-Adenine-Dinucleotide C21H29N7O13P2 7.0 18.0 649.45 -3.29 304.02 11.0 4.0 False
3424 2'-Deoxycytidine-5'-Monophosphate C9H14N3O7P 4.0 8.0 307.2 -1.42 157.13 4.0 4.0 False
3425 Trifluoromethionine C5H8F3NO2S 2.0 3.0 203.19 1.04 63.32 4.0 5.0 True
3426 Deoxyuridine monophosphate C9H13N2O8P 4.0 7.0 308.18 -1.71 151.08 4.0 4.0 False
3427 Lysine Nz-Carboxylic Acid C7H14N2O4 4.0 3.0 190.2 -0.16 112.65 6.0 5.0 True
3428 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol C29H33N3O 1.0 4.0 439.6 5.22 29.95 3.0 5.0 False
3429 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] C42H52N6O8 6.0 10.0 768.91 2.58 201.1 21.0 4.0 False
3430 5-Bromothienyldeoxyuridine C13H13BrN2O5S 3.0 7.0 389.23 0.67 104.55 3.0 4.0 True
3431 1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester C14H15ClN2O2 0.0 4.0 278.74 3.32 44.12 3.0 4.0 True
3432 Hexamidine C20H26N4O2 4.0 4.0 354.45 3.27 118.2 11.0 4.0 False
3433 9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine C17H21N5O 1.0 6.0 311.39 2.81 78.85 6.0 5.0 True
3434 3-Methylglutamic acid C6H11NO4 3.0 3.0 161.16 -0.49 100.62 4.0 5.0 True
3435 Histidinol C6H12N3O 3.0 2.0 142.18 -1.45 76.55 3.0 5.0 True
3436 3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-Yl}propyl dihydrogen phosphate C13H21N4O11P 8.0 11.0 440.3 -4.25 240.33 10.0 4.0 False
3437 2-Decenoyl N-Acetyl Cysteamine C14H25NO2S 1.0 3.0 271.43 3.3 46.17 10.0 4.0 False
3438 2-(N-morpholino)ethanesulfonic acid C6H13NO4S 1.0 4.0 195.24 -0.79 66.84 3.0 4.0 True
3439 Fucitol C6H14O5 5.0 5.0 166.17 -2.56 101.15 4.0 5.0 True
3440 Difluoromethionine C5H9F2NO2S 2.0 3.0 185.19 0.74 63.32 5.0 5.0 True
3441 L-2,4-diaminobutyric acid C4H10N2O2 3.0 3.0 118.14 -1.25 89.34 3.0 5.0 True
3442 N-[Tosyl-D-Prolinyl]Amino-Ethanethiol C14H20N2O3S2 2.0 4.0 328.46 1.19 66.48 5.0 4.0 True
3443 Salicylhydroxamic Acid C7H7NO3 3.0 3.0 153.14 0.51 69.56 1.0 4.0 True
3444 (2S,5R,6R)-6-({(6S)-6-[(Ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate C17H25N4O7S 3.0 8.0 429.48 -4.68 186.41 10.0 4.0 False
3445 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid C3H8NO7P 5.0 5.0 201.07 -2.17 150.31 4.0 5.0 False
3446 Ethyl dihydrogen phosphate C2H7O4P 2.0 2.0 126.05 0.12 66.76 2.0 5.0 True
3447 Epigallocatechin C15H14O7 6.0 7.0 306.27 1.25 130.61 1.0 5.0 False
3448 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline C9H10IN 1.0 1.0 259.09 1.94 12.03 0.0 5.0 True
3449 Rhodamine 6G C28H31ClN2O3 2.0 4.0 479.02 4.2 61.66 7.0 4.0 True
3450 5,6-Diaminouracil C4H6N4O2 4.0 4.0 142.12 -1.77 117.76 0.0 4.0 True
3451 (3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine C21H42NO7P 0.0 7.0 451.54 3.27 101.96 18.0 4.0 False
3452 RU78299 C9H9O6P 2.0 4.0 244.14 1.09 100.9 4.0 5.0 True
3453 Pseudouridine-5'-Monophosphate C9H13N2O9P 6.0 7.0 324.18 -2.67 182.17 4.0 4.0 False
3454 Phosphorylated Dihydropteroate C14H13N6O6P 5.0 9.0 392.27 0.16 193.41 5.0 4.0 False
3455 [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate C21H40O4 2.0 4.0 356.55 4.92 66.76 18.0 4.0 False
3456 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium C15H30NO4 1.0 3.0 288.41 2.44 63.6 11.0 4.0 False
3457 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole C11H17N3O2 1.0 5.0 223.28 1.3 68.02 2.0 4.0 True
3458 (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine C10H13N4O5S 2.0 8.0 301.3 -1.33 137.24 8.0 5.0 True
3459 N-[(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide C10H15N3O8 6.0 8.0 305.24 -4.24 168.66 2.0 4.0 False
3460 1,3,5-trichlorobenzene C6H3Cl3 0.0 0.0 181.45 3.65 0.0 0.0 5.0 True
3461 Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide C28H37N3O5S 2.0 5.0 527.69 3.55 104.81 11.0 4.0 False
3462 D-Tyrosine C9H11NO3 3.0 3.0 181.19 0.35 83.55 3.0 5.0 True
3463 Tetra(Imidazole)Diaquacopper (Ii) C12H16CuN8O2 0.0 4.0 367.86 -1.5 170.96 0.0 5.0 False
3464 Niraxostat C16H17N3O3 1.0 5.0 299.33 2.87 88.14 4.0 5.0 True
3465 2-Chloro-6-Methyl-Aniline C8H11N 1.0 1.0 121.18 1.39 26.02 0.0 5.0 True
3466 Formaldehyde CH2O 0.0 1.0 30.03 -0.18 17.07 0.0 10.0 True
3467 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide C14H12F2N2O3S 2.0 3.0 326.32 1.54 89.26 4.0 4.0 True
3468 P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate C20H24N10O22P5 4.0 29.0 911.33 -3.29 488.45 17.0 4.0 False
3469 2'-deoxy-5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate) C10H15N2O9P 5.0 8.0 338.21 -2.21 171.31 5.0 4.0 False
3470 gamma-carboxy-L-glutamic acid C6H9NO6 4.0 4.0 191.14 -1.43 137.92 5.0 5.0 True
3471 Benzenesulfinic acid C6H6O2S 1.0 1.0 142.18 1.27 37.3 1.0 4.0 True
3472 Cilomilast C20H25NO4 1.0 4.0 343.42 4.05 79.55 5.0 5.0 True
3473 Jaspisamide A C44H64N4O13 3.0 17.0 857.01 5.95 230.15 15.0 4.0 False
3474 Carbazole Butanoic Acid C16H15NO2 1.0 2.0 253.3 3.66 42.23 4.0 4.0 True
3475 Eucalyptol C10H18O 0.0 1.0 154.25 2.74 9.23 0.0 5.0 True
3476 Reactive Red 6 hapten C35H25N9O22S6 12.0 25.0 1116.03 4.8 519.31 14.0 4.0 False
3477 Cadaverine C5H14N2 2.0 2.0 102.18 0.07 52.04 4.0 5.0 True
3478 L-Threonohydroxamate 4-Phosphate C4H12NO8P 7.0 7.0 233.11 -2.89 159.71 6.0 5.0 False
3479 L-Eflornithine C6H12F2N2O2 3.0 3.0 182.17 -0.23 89.34 5.0 5.0 True
3480 1,4-dithio-beta-D-glucopyranose C6H12O4S2 5.0 6.0 212.29 -1.35 69.92 1.0 5.0 True
3481 S-Acetonylcysteine C6H11NO3S 2.0 4.0 177.22 -0.28 80.39 5.0 4.0 True
3482 1-thio-beta-D-glucopyranose C6H12O5S 5.0 6.0 196.22 -2.28 90.15 1.0 5.0 True
3483 ICI-164384 C34H55NO3 2.0 3.0 525.82 7.99 60.77 14.0 4.0 False
3484 (2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine C8H16N2O4 5.0 5.0 204.23 -2.62 101.82 2.0 5.0 True
3485 Tetrahydrooxazine C5H11NO4 4.0 5.0 149.15 -2.4 81.95 1.0 5.0 True
3486 2-O-Methyl-beta-L-fucopyranose C7H14O5 3.0 5.0 178.18 -1.54 79.15 1.0 5.0 True
3487 Monothioglycerol C3H8O2S 3.0 3.0 108.16 -0.73 40.46 2.0 5.0 True
3488 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine C21H17ClN3O 4.0 1.0 362.84 3.33 87.63 3.0 5.0 True
3489 Prostaglandin G2 C20H32O6 2.0 5.0 368.47 4.52 85.22 13.0 5.0 False
3490 3-nitro-L-tyrosine C9H10N2O5 3.0 5.0 226.19 0.25 126.69 4.0 5.0 True
3491 3-Dehydroquinic Acid C7H10O6 4.0 5.0 190.15 -2.11 115.06 1.0 4.0 True
3492 5'-O-(L-Serylsulfamoyl)adenosine C13H19N7O8S 6.0 14.0 433.4 -4.28 238.03 7.0 4.0 False
3493 Ara-Alpha(1,3)-Xyl C10H18O9 6.0 9.0 282.25 -4.12 149.07 3.0 5.0 False
3494 lambda-bis(2,2'-bipyridine)imidazole ruthenium (II) C23H19N6Ru 0.0 5.0 480.52 4.32 78.55 2.0 5.0 True
3495 2,3-Dideoxyfucose C6H12O3 2.0 3.0 132.16 -0.14 49.69 0.0 5.0 True
3496 (4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine C29H51N 0.0 1.0 413.73 9.2 3.24 16.0 5.0 False
3497 Thieno[2,3-B]Pyridine-2-Carboxamidine C8H8N3S 2.0 2.0 178.24 -0.24 64.5 1.0 5.0 True
3498 AL-4623 C11H19N3O5S3 2.0 7.0 369.49 -0.3 118.8 6.0 4.0 True
3499 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide C22H18N6O 2.0 6.0 382.43 4.24 92.69 5.0 4.0 True
3500 alpha-L-methyl-fucose C7H14O5 3.0 5.0 178.18 -1.54 79.15 1.0 5.0 True
3501 Batimastat C23H31N3O4S2 4.0 6.0 477.65 3.1 107.53 12.0 4.0 False
3502 (2S,3R,4S,5S)-3,4-Dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium C12H17N4O3S 5.0 5.0 297.36 -1.68 118.61 3.0 4.0 True
3503 5-Alpha-Androstane-3-Beta,17beta-Diol C19H32O2 2.0 2.0 292.46 3.75 40.46 0.0 5.0 True
3504 Carboxyethyllumazine C14H18N4O9 7.0 10.0 386.32 -4.13 218.83 8.0 4.0 False
3505 Phenylpyruvic acid C9H8O3 1.0 2.0 164.16 0.88 54.37 3.0 4.0 True
3506 L-gamma-glutamyl-S-(naphthalen-1-ylmethyl)-L-cysteinylglycine C21H25N3O6S 5.0 6.0 447.51 0.95 158.82 12.0 4.0 False
3507 Biopterin C9H11N5O3 4.0 7.0 237.22 -1.29 138.01 2.0 4.0 True
3508 Alpha-Adenosine Monophosphate C10H14N5O7P 5.0 10.0 347.22 -1.86 186.07 4.0 5.0 False
3509 N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine C24H30BrN3O 0.0 4.0 456.43 6.06 30.29 11.0 5.0 False
3510 S-(N-hydroxy-N-bromophenylcarbamoyl)glutathione C17H23BrN4O8S 7.0 9.0 523.36 -0.47 202.52 13.0 4.0 False
3511 N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide C19H33N3O4S 1.0 5.0 399.56 1.02 86.79 8.0 4.0 True
3512 Dibenzyl (carbonylbis{2,1-hydrazinediyl[(2S)-4-methyl-1-oxo-1,2-pentanediyl]})biscarbamate C29H40N6O7 6.0 7.0 584.67 3.03 175.99 12.0 4.0 False
3513 5-N-Allyl-arginine C9H19N4O2 5.0 2.0 215.28 -2.65 115.34 7.0 5.0 True
3514 Thionicotinamide-Adenine-Dinucleotide C21H27N7O13P2S 8.0 18.0 679.5 -2.24 299.02 11.0 4.0 False
3515 N-Propargyl-1(S)-Aminoindan C12H13N 1.0 1.0 171.24 1.9 12.03 2.0 4.0 True
3516 Malachite Green C23H25N2 0.0 1.0 329.47 4.39 6.25 3.0 5.0 True
3517 Triphosphoric acid H5O10P3 5.0 5.0 257.95 -0.69 170.82 4.0 4.0 False
3518 Phloretic acid C9H10O3 2.0 2.0 166.18 1.41 57.53 3.0 4.0 True
3519 3-Chloro-4-Hydroxyphenylglycine C8H8ClNO3 3.0 3.0 201.61 1.13 83.55 2.0 5.0 True
3520 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine C17H21N5O 1.0 6.0 311.39 2.81 78.85 6.0 5.0 True
3521 tert-butanol C4H10O 1.0 1.0 74.12 0.78 20.23 0.0 5.0 True
3522 5-Oxoprolinal C5H7NO2 1.0 2.0 113.12 -0.54 46.17 1.0 4.0 True
3523 Oxalic Acid C2H2O4 2.0 2.0 90.03 -0.84 74.6 0.0 4.0 True
3524 Tmr C28H25N3O5 1.0 6.0 483.52 3.81 90.39 5.0 4.0 True
3525 Urea CH4N2O 2.0 1.0 60.06 -0.98 69.11 0.0 5.0 True
3526 Succinamide-CoA C25H41N8O19P3 11.0 19.0 850.56 -2.61 412.96 22.0 4.0 False
3527 2-Phenylheme C40H36FeN4O4 2.0 4.0 692.6 5.11 90.48 9.0 5.0 False
3528 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide C19H19N7O8 6.0 13.0 473.4 -0.67 232.01 6.0 4.0 False
3529 N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane] C34H50N4O8 6.0 8.0 642.79 1.43 175.32 19.0 4.0 False
3530 Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate C11H18N5O12P3 7.0 13.0 505.21 -1.52 269.9 8.0 4.0 False
3531 S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea C12H18N4S2 4.0 4.0 282.44 2.02 99.74 6.0 4.0 True
3532 L-Xylopyranose C5H10O5 4.0 5.0 150.13 -2.58 90.15 0.0 5.0 True
3533 D-pantetheine 4'-phosphate C11H23N2O7PS 6.0 6.0 358.35 -0.96 145.19 10.0 4.0 False
3534 Coenzyme F420 C29H36N5O18P 11.0 16.0 773.6 -2.72 374.53 20.0 4.0 False
3535 [2-(1-amino-2-hydroxy-propyl)-4-(1H-indol-3-ylmethylene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetaldehyde C17H18N4O4 4.0 5.0 342.36 0.54 132.01 5.0 5.0 True
3536 2-Amino-3-Ketobutyric Acid C4H7NO3 2.0 3.0 117.1 -1.01 80.39 2.0 4.0 True
3537 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine C22H26ClN7 2.0 7.0 423.95 3.32 83.2 6.0 5.0 True
3538 N-Ethylretinamide C22H33NO 1.0 1.0 327.51 5.65 29.1 6.0 4.0 False
3539 6S-5,6,7,8-Tetrahydrobiopterin C9H15N5O3 6.0 7.0 241.25 -1.7 136.29 2.0 4.0 False
3540 Ethyl-Carbamic Acid Methyl Ester C4H9NO2 1.0 2.0 103.12 0.36 38.33 1.0 4.0 True
3541 N-Methyl-Alpha-Beta-Dehydroalanine C4H7NO2 2.0 2.0 101.11 -0.2 49.33 2.0 5.0 True
3542 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline C17H12N4 1.0 3.0 272.31 3.69 54.46 2.0 5.0 True
3543 Feruloyl Coenzyme A C31H44N7O20P3S 11.0 22.0 959.71 -0.2 413.32 22.0 4.0 False
3544 5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone C14H10N2O4 4.0 6.0 270.24 1.04 126.64 0.0 4.0 True
3545 Freselestat C23H30N6O4 3.0 9.0 454.53 2.05 149.16 7.0 4.0 False
3546 5alpha-androstane-3beta,17alpha-diol C19H32O2 2.0 2.0 292.46 3.75 40.46 0.0 5.0 True
3547 Glycyl-L-alpha-amino-epsilon-pimelyl-D-alanine C12H21N3O6 5.0 5.0 303.32 -1.34 158.82 10.0 4.0 False
3548 Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol C10H7ClN2O3S 1.0 5.0 270.7 2.57 76.22 4.0 4.0 True
3549 D-Serine C3H7NO3 3.0 3.0 105.09 -1.61 83.55 2.0 5.0 True
3550 4-Methyl-Pyrroline-5-Carboxylic Acid C6H9NO2 2.0 2.0 127.14 0.19 49.33 1.0 5.0 True
3551 Diguanosine-5'-Triphosphate C20H27N10O18P3 11.0 23.0 788.41 -3.98 427.38 12.0 4.0 False
3552 LFA703 C37H49NO6 2.0 6.0 603.8 6.34 96.3 10.0 4.0 False
3553 C-1027 Aromatized chromophore C43H45ClN3O13 5.0 14.0 847.29 3.66 219.42 6.0 4.0 False
3554 Zinc protoporphyrin C34H32N4O4Zn 2.0 4.0 626.04 6.76 128.58 8.0 5.0 False
3555 1,4-Dideoxy-O2-Sulfo-Glucuronic Acid C6H10O10S 5.0 8.0 274.2 -3.3 170.82 3.0 4.0 False
3556 1-Deoxy-Ribofuranose-5'-Phosphate C5H11O7P 4.0 5.0 214.11 -1.78 116.45 3.0 5.0 True
3557 D-erythrose 4-phosphate C4H9O7P 4.0 5.0 200.08 -1.98 124.29 5.0 4.0 True
3558 Deacetoxycephalosporin C C14H19N3O6S 4.0 6.0 357.39 -0.67 150.03 7.0 4.0 False
3559 (4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone C4H6N2O2 3.0 2.0 114.1 -0.87 61.36 0.0 5.0 True
3560 Oxamic Acid C2H3NO3 2.0 2.0 89.05 -1.44 80.39 0.0 4.0 True
3561 p-Heptylphenol C13H20O 1.0 1.0 192.3 3.91 20.23 6.0 5.0 True
3562 Carboxylic PRPP C6H15O13P3 7.0 8.0 388.1 -1.57 220.51 7.0 4.0 False
3563 D-Asparagine C4H8N2O3 3.0 3.0 132.12 -1.73 106.41 3.0 5.0 True
3564 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One C22H23N3O4S 1.0 6.0 425.51 3.85 80.23 4.0 4.0 True
3565 N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium C5H15NO4P 2.0 2.0 184.15 -0.2 66.76 4.0 5.0 True
3566 3,4-Dihydroxybenzoic Acid C7H6O4 3.0 3.0 154.12 0.8 77.76 1.0 4.0 True
3567 D-Xylulose C5H10O5 4.0 5.0 150.13 -2.74 97.99 4.0 4.0 True
3568 6-Chloropurine Riboside, 5'-Monophosphate C10H13ClN4O7P 4.0 8.0 367.66 -1.37 161.3 4.0 5.0 False
3569 N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine C27H28N2O5S 5.0 5.0 492.6 2.77 115.73 11.0 4.0 False
3570 (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide C19H21N3O3S 2.0 4.0 371.46 2.35 94.19 6.0 4.0 True
3571 N-acetyl-D-glucosamine-6-phosphate C8H16NO9P 6.0 7.0 301.19 -2.96 165.78 4.0 4.0 False
3572 9-(6-deoxy-beta-D-allofuranosyl)-6-methylpurine C12H16N4O4 3.0 8.0 280.28 -0.87 113.52 2.0 5.0 True
3573 Thiocitrulline C6H13N3O2S 4.0 3.0 191.26 -0.99 101.37 5.0 4.0 True
3574 1-deoxymannojirimycin C6H13NO4 5.0 5.0 163.17 -2.97 92.95 1.0 5.0 True
3575 Inositol 2,4,5-trisphosphate C6H15O15P3 9.0 9.0 420.09 -3.48 260.97 6.0 5.0 False
3576 SP2456 C25H33Cl2N7O2 4.0 4.0 534.49 3.43 142.49 7.0 4.0 False
3577 7-methyl-guanosine-5'-triphosphate-5'-guanosine C21H30N10O18P3 11.0 22.0 803.45 -4.55 418.37 12.0 4.0 False
3578 N,O6-Disulfo-Glucosamine C6H13NO11S2 6.0 9.0 339.3 -3.99 199.92 5.0 4.0 False
3579 Cp-Coeleneterazine C25H27N3O5 4.0 7.0 449.51 3.62 114.62 6.0 4.0 True
3580 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate C5H12O9P2 4.0 7.0 278.09 -0.64 142.75 1.0 4.0 False
3581 Nicotinamide 8-bromo-adenine dinucleotide phosphate C21H27BrN7O17P3 8.0 19.0 822.3 -2.77 367.62 13.0 4.0 False
3582 S-(Dimethylarsenic)Cysteine C5H12AsNO2S 2.0 3.0 225.15 0.38 63.32 4.0 5.0 True
3583 4-Hydroxy-Aconitate Ion C6H3O7 1.0 7.0 187.08 -5.48 140.62 4.0 5.0 False
3584 Clorobiocin C35H37ClN2O11 5.0 11.0 697.14 5.37 189.78 9.0 4.0 False
3585 Dodecyl sulfate C12H26O4S 1.0 3.0 266.4 3.73 63.6 12.0 4.0 False
3586 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine C7H13NO 0.0 1.0 127.19 1.02 20.31 0.0 4.0 True
3587 (7R)-7-(6,7-Dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid C15H13N3O4S2 2.0 7.0 363.42 2.17 104.26 3.0 5.0 True
3588 Acarbose Derived Hexasaccharide C37H63NO28 20.0 29.0 969.89 -12.92 479.47 15.0 5.0 False
3589 2-Amino-4h-1,3-Benzoxathiin-4-Ol C8H9NO2S 2.0 4.0 183.23 1.05 55.48 0.0 5.0 True
3590 3-[2,6,8-Trioxo-9-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate C13H21N4O11P 8.0 11.0 440.3 -4.25 240.33 10.0 4.0 False
3591 L-homoarginine C7H16N4O2 5.0 3.0 188.23 -0.95 125.22 6.0 5.0 True
3592 Mercuribenzoic Acid C7H5HgO2 1.0 1.0 321.7 0.56 37.3 1.0 4.0 True
3593 Phosphorylisopropane C3H9O4P 2.0 2.0 140.07 0.5 66.76 2.0 5.0 True
3594 Trimethyllysine C9H21N2O2 2.0 2.0 189.28 0.27 63.32 6.0 5.0 True
3595 Tyrosinal C9H11NO2 2.0 3.0 165.19 0.46 63.32 3.0 5.0 True
3596 1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol C39H75O10P 3.0 9.0 734.99 9.75 148.82 37.0 4.0 False
3597 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole C17H16FN5 1.0 5.0 309.35 3.14 69.62 4.0 5.0 True
3598 1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid C6H8O9S 4.0 7.0 256.19 -2.15 150.59 3.0 4.0 False
3599 Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid C19H13NO5 2.0 3.0 335.32 3.29 94.91 3.0 4.0 True
3600 {[2-Amino-4-oxo-6,7-di(sulfanyl-κS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)sulfanylmolybdenum C10H13MoN5O8PS3 7.0 12.0 554.36 0.14 205.96 3.0 4.0 False
3601 Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide C24H29N3O4S 2.0 5.0 455.58 2.26 87.74 10.0 4.0 False
3602 R-azabisabolene C14H26N 1.0 0.0 208.37 2.36 4.44 4.0 5.0 True
3603 6-methyl-formycin A C11H16N5O4 5.0 7.0 282.28 -2.48 141.39 2.0 5.0 False
3604 2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine C17H20N6O2 2.0 8.0 340.39 1.84 112.41 5.0 5.0 True
3605 2,6-Diamino-Hexanoic Acid Amide C6H16N3O 3.0 2.0 146.21 -1.79 96.75 5.0 5.0 True
3606 D-Allopyranose C6H12O6 5.0 6.0 180.16 -3.22 110.38 1.0 5.0 True
3607 4'-nitrophenyl-3i-thiolaminaritrioside C24H35NO17S 10.0 18.0 641.6 -4.86 291.59 10.0 4.0 False
3608 2-deoxy-2,3-dehydro-N-acetylneuraminic acid C11H17NO8 6.0 7.0 291.26 -3.07 156.55 5.0 5.0 False
3609 3-(Benzoylamino)-L-Alanine C10H12N2O3 3.0 3.0 208.22 -0.17 92.42 4.0 4.0 True
3610 Isocaproic acid C6H12O2 1.0 1.0 116.16 1.51 37.3 3.0 5.0 True
3611 Ethanolamine C2H7NO 2.0 2.0 61.08 -1.06 46.25 1.0 5.0 True
3612 Betadex C42H70O35 21.0 35.0 1134.99 -15.23 554.05 7.0 5.0 False
3613 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol C17H15ClN2O2 1.0 3.0 314.77 3.74 52.9 2.0 5.0 True
3614 L-histidinol phosphate C6H12N3O4P 4.0 4.0 221.15 -0.61 121.46 5.0 5.0 True
3615 [2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde C13H13N3O4 3.0 5.0 275.26 0.02 116.22 4.0 5.0 True
3616 Butylphosphonate C4H11O3P 2.0 1.0 138.1 0.96 57.53 3.0 5.0 True
3617 Bromo-Willardiine C7H8BrN3O4 3.0 5.0 278.06 -1.29 118.18 3.0 4.0 True
3618 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid C11H8N2O5 4.0 3.0 248.19 0.89 119.49 2.0 4.0 True
3619 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide C12H19N3O3S2 4.0 5.0 317.44 0.32 101.29 8.0 4.0 True
3620 {4-[(2S)-2-Acetamido-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid C29H38N3O10P 6.0 7.0 619.61 1.94 214.58 14.0 4.0 False
3621 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One C13H19N5OS 3.0 6.0 293.4 0.88 101.03 5.0 4.0 True
3622 Uridine 5'-triphosphate C9H15N2O15P3 7.0 12.0 484.14 -2.5 264.37 8.0 4.0 False
3623 [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone C21H13F2N3O2 1.0 5.0 377.35 3.66 77.46 4.0 4.0 True
3624 Bromo-WR99210 C14H20BrN5O2 2.0 7.0 370.25 1.83 98.46 6.0 5.0 True
3625 Zinc;[amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylidene]azanium C17H16N8Zn 4.0 2.0 397.76 -2.79 157.2 4.0 5.0 False
3626 Dimethyl Propionate Ester Heme C36H36FeN4O4 0.0 8.0 644.55 2.5 72.32 8.0 4.0 False
3627 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide C15H13N3O2 2.0 3.0 267.29 2.34 81.0 3.0 5.0 True
3628 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole C27H29N7 2.0 5.0 451.58 4.59 67.08 4.0 5.0 True
3629 (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine C18H26N2O5S2 2.0 5.0 414.55 1.72 103.78 7.0 4.0 True
3630 1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide C9H16N2O8 6.0 8.0 280.23 -4.0 171.57 3.0 4.0 False
3631 Alsterpaullone C16H11N3O3 2.0 3.0 293.28 3.24 88.03 1.0 4.0 True
3632 Methionine Phosphinate C4H12NO2PS 2.0 3.0 169.19 0.49 63.32 4.0 5.0 True
3633 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid C40H35N2O6P 2.0 4.0 670.7 7.62 115.22 7.0 4.0 False
3634 Clorgiline C13H15Cl2NO 0.0 2.0 272.18 3.33 12.47 6.0 4.0 True
3635 S-Isopropyl-Isothiourea C4H10N2S 2.0 2.0 118.2 1.02 49.87 1.0 5.0 True
3636 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol C24H29ClN6OS 3.0 8.0 485.06 4.02 86.2 10.0 5.0 False
3637 MF268 C15H30N2O2 1.0 3.0 270.42 2.18 41.57 10.0 5.0 False
3638 Guanosine tetraphosphate C10H17N5O17P4 9.0 15.0 603.16 -2.22 345.63 10.0 4.0 False
3639 GDP-alpha-D-mannuronic acid C16H23N5O17P2 10.0 18.0 619.33 -4.54 348.79 9.0 4.0 False
3640 Serine-3'-aminoadenosine C13H19N7O5 6.0 11.0 353.34 -3.54 194.66 5.0 4.0 False
3641 Pseudotropine C8H15NO 1.0 2.0 141.21 0.6 23.47 0.0 5.0 True
3642 D-arginine C6H14N4O2 5.0 3.0 174.2 -1.34 125.22 5.0 5.0 True
3643 Tyvelose C6H12O4 3.0 4.0 148.16 -1.16 69.92 0.0 5.0 True
3644 Phenylalanylamide C9H12N2O 2.0 2.0 164.21 0.04 69.11 3.0 5.0 True
3645 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole C25H22N2O3 2.0 4.0 398.46 4.3 65.7 3.0 4.0 True
3646 Serine vanadate C3H7NO7V 3.0 7.0 220.03 -5.25 161.96 4.0 5.0 False
3647 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide C27H37N3O3S 2.0 4.0 483.68 4.3 78.51 9.0 4.0 True
3648 Z-Ala Prolinal C16H20N2O5 2.0 4.0 320.35 1.38 95.94 5.0 4.0 True
3649 Ribulose-5-Phosphate C5H11O8P 5.0 6.0 230.11 -2.62 144.52 6.0 4.0 False
3650 Ceftazidime BATSI C10H15BN4O6S 5.0 9.0 330.13 -1.56 167.36 7.0 4.0 False
3651 Coenzyme A persulfide C21H36N7O16P3S2 10.0 19.0 799.61 -1.02 346.56 19.0 4.0 False
3652 N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine C15H13Cl2N5 1.0 4.0 334.21 3.71 57.7 5.0 5.0 True
3653 Ergosterol C28H44O 1.0 1.0 396.66 7.33 20.23 4.0 5.0 False
3654 3-Oxo-Pentadecanoic Acid C15H28O3 1.0 2.0 256.39 4.34 54.37 13.0 4.0 False
3655 N-[1,3-Di(4-morpholinyl)-2-propanyl]-3-(α-D-galactopyranosyloxy)-5-nitrobenzamide C24H36N4O11 5.0 13.0 556.57 -2.46 196.56 10.0 4.0 False
3656 Nitrocefin Acyl-Serine C24H21N5O11S2 3.0 15.0 619.59 -0.43 263.48 13.0 4.0 False
3657 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol C35H40N2O9S 4.0 9.0 664.78 3.0 149.23 13.0 4.0 False
3658 Carboxymycobactin T C35H49FeN5O12 4.0 13.0 787.64 2.48 203.53 8.0 4.0 False
3659 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid C21H14N2O8 3.0 6.0 422.35 4.04 156.07 7.0 4.0 False
3660 (R)-methylmalonyl-CoA C25H40N7O19P3S 10.0 20.0 867.61 -1.61 400.93 21.0 4.0 False
3661 Methyl beta-galactoside C7H14O6 4.0 6.0 194.18 -2.57 99.38 2.0 5.0 True
3662 6-hydroxymethylpterin diphosphate C7H9N5O8P2 5.0 9.0 353.12 -0.98 210.84 5.0 4.0 False
3663 N-Carbamoyl-Alanine C4H8N2O3 3.0 2.0 132.12 -0.87 92.42 2.0 5.0 True
3664 Coelenteramide C25H21N3O3 3.0 5.0 411.46 4.33 95.34 6.0 4.0 True
3665 N-Propyl Isocyanide C4H7N 0.0 0.0 69.11 1.32 4.36 1.0 7.0 True
3666 5-phenylpentanoic acid C11H14O2 1.0 1.0 178.23 2.48 37.3 5.0 4.0 True
3667 3,4-Xylenol C8H10O 1.0 1.0 122.17 2.01 20.23 0.0 5.0 True
3668 Hypophosphite O2P 0.0 2.0 62.97 -0.45 40.13 0.0 7.0 True
3669 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine C18H22FN5O2 1.0 7.0 359.41 2.96 88.08 7.0 5.0 True
3670 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium C20H21ClNO6 2.0 4.0 406.84 3.58 104.78 6.0 4.0 True
3671 N-[4-([(2-Amino-4-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-L-glutamic acid C32H34N9O15P 10.0 16.0 815.65 -1.78 386.03 16.0 4.0 False
3672 N-Carbamoylphenylalanine C10H12N2O3 3.0 2.0 208.22 0.35 92.42 4.0 4.0 True
3673 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide C15H13N5 3.0 4.0 263.3 2.66 87.68 3.0 4.0 True
3674 (5-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-1,2-dideoxy-ribofuranose-5-monophosphate C11H16NO7P 4.0 5.0 305.22 -0.02 129.08 4.0 5.0 True
3675 Alpha-Amino-2-Indanacetic Acid C11H13NO2 2.0 2.0 191.23 0.81 63.32 2.0 5.0 True
3676 beta-D-fucose C6H12O5 4.0 5.0 164.16 -2.19 90.15 0.0 5.0 True
3677 alpha-Methylleucine C7H15NO2 2.0 2.0 145.2 0.83 63.32 3.0 5.0 True
3678 Nogalaviketone C21H14O7 2.0 7.0 378.34 2.41 117.97 1.0 4.0 True
3679 N-Cyclopentyl-N-Cyclobutylformamide C10H17NO 0.0 1.0 167.25 1.94 20.31 3.0 5.0 True
3680 p-Coumaric acid C9H8O3 2.0 2.0 164.16 1.49 57.53 2.0 4.0 True
3681 4-hydroxybenzyl coenzyme A C28H42N7O17P3S 10.0 19.0 873.67 0.04 366.79 21.0 4.0 False
3682 2',3'-dideoxy-3'-fluoro-urididine-5'-diphosphate C9H13FN2O10P2 4.0 8.0 390.15 -0.61 177.38 6.0 4.0 False
3683 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine C12H11N3 1.0 3.0 197.24 1.82 51.8 0.0 5.0 True
3684 6-Deoxyerythronolide B C21H38O6 3.0 6.0 386.53 2.18 104.06 1.0 4.0 True
3685 Cpad C21H27N7O14P2 8.0 18.0 663.43 -2.37 327.27 11.0 4.0 False
3686 Alpha-Methylisocitric Acid C7H10O7 4.0 4.0 206.15 -1.0 132.13 5.0 5.0 True
3687 N-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-nitro-5-(galactopyranosyl)-beta-benzamide C23H37N5O9 6.0 12.0 527.58 -2.14 204.12 12.0 4.0 False
3688 alpha-Ketoisovalerate C5H8O3 1.0 2.0 116.12 0.3 54.37 2.0 4.0 True
3689 N-Acetyl-L-Glutamate C7H11NO5 3.0 3.0 189.17 -0.56 103.7 5.0 4.0 True
3690 Hypoxanthine C5H4N4O 2.0 3.0 136.11 -0.35 74.43 0.0 5.0 True
3691 Heptane-1,2,3-Triol C7H16O3 3.0 3.0 148.2 -0.11 60.69 5.0 5.0 True
3692 RU78191 C9H8O4 2.0 2.0 180.16 0.94 74.6 3.0 4.0 True
3693 (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide C9H14N2O4S3 2.0 6.0 310.42 0.22 106.33 2.0 4.0 True
3694 Decyloxy-Methanol C11H24O2 1.0 2.0 188.31 3.09 29.46 10.0 5.0 False
3695 N(6)-(pyridoxal phosphate)-L-lysine C14H22N3O7P 5.0 7.0 375.32 0.71 175.56 10.0 5.0 False
3696 2-deoxy-2-fluoro-α-D-mannose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
3697 Bis(N-maleimidomethyl)ether C10H8N2O5 0.0 5.0 236.18 -1.23 83.99 4.0 4.0 True
3698 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside C18H23FN2O14 6.0 14.0 510.38 -2.52 244.58 8.0 4.0 False
3699 Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate C5H13O7P 5.0 5.0 216.13 -1.8 127.45 6.0 5.0 True
3700 2-[{4-[(2S)-2-{[(Allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid C34H35N3O12 5.0 10.0 677.66 3.43 218.1 16.0 4.0 False
3701 AL5300 C11H12N2O5S4 2.0 7.0 380.49 0.69 117.77 3.0 4.0 True
3702 RH-1 C12H14N2O3 1.0 5.0 234.25 -0.71 60.39 3.0 4.0 True
3703 Apstatin C23H33N5O5 4.0 6.0 459.55 -1.11 159.06 8.0 4.0 False
3704 Undecanal C11H22O 0.0 1.0 170.3 3.72 17.07 9.0 4.0 True
3705 4-hydroxybutan-2-one C4H8O2 1.0 2.0 88.11 -0.04 37.3 2.0 4.0 True
3706 9-Deazahypoxanthine C6H5N3O 2.0 2.0 135.13 0.25 61.54 0.0 5.0 True
3707 (2R,3R,4R,5R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-oxo-3-piperidinyl beta-D-glucopyranoside C12H21NO10 8.0 10.0 339.3 -5.62 189.17 4.0 5.0 False
3708 Uridine-5'-diphosphate-4-deoxy-4-fluoro-alpha-D-galactose C15H23FN2O16P2 8.0 15.0 568.29 -3.82 276.76 9.0 4.0 False
3709 Balanol C28H26N2O10 7.0 10.0 550.52 2.15 202.72 7.0 4.0 False
3710 Deamido-Nad+ C21H27N6O15P2 8.0 17.0 665.42 -2.42 312.47 11.0 4.0 False
3711 N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide C10H11N5OS 2.0 6.0 249.3 1.86 83.29 3.0 5.0 True
3712 2-Amino-Adenosine C10H14N6O3 4.0 9.0 266.26 -2.01 145.33 2.0 5.0 False
3713 3-Methylcytosine C5H8N3O 2.0 2.0 126.14 -1.22 62.76 0.0 5.0 True
3714 3-Methyladenine C6H7N5 1.0 5.0 149.16 -0.1 69.62 0.0 5.0 True
3715 N-Heptylformamide C8H17NO 1.0 1.0 143.23 1.7 29.1 7.0 5.0 True
3716 Fotemustine C9H19ClN3O5P 1.0 6.0 315.69 2.53 97.3 9.0 4.0 True
3717 [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester C29H31N7O3 3.0 9.0 525.61 3.88 140.5 11.0 4.0 False
3718 (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide C19H26N2O2S 3.0 4.0 346.5 2.85 75.35 8.0 4.0 True
3719 [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine C10H14BN2O3 2.0 3.0 221.04 -1.3 79.3 4.0 5.0 True
3720 2-Nitro-4-cresol C7H7NO3 1.0 3.0 153.14 1.61 63.37 1.0 5.0 True
3721 Balhimycin C66H73Cl2N9O24 18.0 25.0 1447.26 0.31 527.33 13.0 4.0 False
3722 (2R)-2-Acetamido-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen phosphate C26H54NO6PS 2.0 6.0 539.76 7.27 94.09 27.0 4.0 False
3723 N-Formylpiperidine C6H11NO 0.0 1.0 113.16 0.63 20.31 1.0 4.0 True
3724 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine C18H19ClN2 1.0 2.0 298.82 4.86 38.91 1.0 5.0 True
3725 Berberine C20H18NO4 0.0 4.0 336.37 3.1 40.8 2.0 5.0 True
3726 Allolactose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
3727 4-(N,N-Dimethylamino)cinnamoyl-CoA C32H47N8O17P3S 9.0 20.0 940.76 0.44 366.87 22.0 4.0 False
3728 N-Coeleneterazine C30H25N3O4 3.0 6.0 491.55 4.73 94.39 6.0 4.0 True
3729 Hexatantalum Dodecabromide Br12H11Ta6 0.0 0.0 2055.62 3.35 0.0 0.0 5.0 False
3730 4-Methyl-1,2-Benzenediol C7H8O2 2.0 2.0 124.14 1.41 40.46 0.0 5.0 True
3731 Guanosine-3'-monophosphate-5'-diphosphate C10H16N5O14P3 8.0 13.0 523.18 -2.34 299.1 8.0 4.0 False
3732 beta-D-glucose 6-phosphate C6H13O9P 6.0 7.0 260.14 -3.1 156.91 3.0 5.0 False
3733 (P-Iodophenylacetylamino)Methylphosphinic Acid C9H11INO3P 2.0 2.0 339.07 1.37 66.4 4.0 4.0 True
3734 Aurodox C44H62N2O12 7.0 13.0 810.98 3.09 217.24 17.0 4.0 False
3735 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine C26H29N5O4S 3.0 5.0 507.62 1.7 136.66 7.0 4.0 False
3736 N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane C15H28N2O5 4.0 4.0 316.4 0.52 115.73 10.0 4.0 False
3737 beta-D-arabinofuranose 5-phosphate C5H11O8P 5.0 6.0 230.11 -2.47 136.68 3.0 5.0 True
3738 5-Nitroso-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione C9H14N4O7 7.0 9.0 290.23 -3.05 188.1 7.0 4.0 False
3739 Willardiine C7H9N3O4 2.0 6.0 199.17 -1.66 107.18 3.0 4.0 True
3740 5-Methoxybenzimidazole C8H8N2O 1.0 2.0 148.17 1.57 37.91 1.0 5.0 True
3741 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione C28H33NO8 4.0 9.0 511.57 2.44 136.76 4.0 4.0 False
3742 S-Hexylglutathione C16H29N3O6S 5.0 6.0 391.49 0.18 158.82 15.0 4.0 False
3743 Degraded Cephaloridine C14H16N2O4S2 3.0 6.0 340.43 1.0 95.5 6.0 4.0 True
3744 (4S)-5-Fluoro-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone C4H5FN2O2 3.0 2.0 132.09 -0.57 61.36 0.0 5.0 True
3745 Lysophosphotidylserine C21H44NO9P 5.0 8.0 485.56 3.32 168.77 23.0 4.0 False
3746 Guanosine-5'-Triphosphate C10H16N5O14P3 8.0 14.0 523.18 -2.34 299.1 8.0 4.0 False
3747 5-[Bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide C14H14Br2N4O7 1.0 8.0 510.1 1.6 152.76 11.0 4.0 False
3748 6-Hydroxypropylthymine C8H12N2O3 3.0 3.0 184.19 -0.7 85.95 3.0 4.0 True
3749 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide C19H21N3O6S 2.0 6.0 419.46 0.95 116.25 6.0 4.0 True
3750 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol C12H24O6 4.0 6.0 264.32 -0.62 99.38 7.0 5.0 True
3751 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide C19H17Br2NO5S 1.0 5.0 531.22 4.71 87.82 5.0 4.0 False
3752 Indole-3-Glycerol Phosphate C11H14NO6P 5.0 4.0 287.21 0.67 123.01 5.0 5.0 True
3753 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone C30H32Cl2N4O3 1.0 5.0 567.52 6.36 66.4 6.0 4.0 False
3754 Nicotinyl alcohol C6H7NO 1.0 2.0 109.13 0.57 33.12 1.0 5.0 True
3755 I-Coeleneterazine C26H22IN3O4 3.0 6.0 567.38 4.18 94.39 6.0 4.0 False
3756 Dodecyldimethylamine N-oxide C14H31NO 0.0 1.0 229.41 4.48 23.06 11.0 5.0 False
3757 (R)-Rolipram C16H21NO3 1.0 3.0 275.35 2.62 47.56 4.0 4.0 True
3758 N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine C15H18I2N2O6 5.0 5.0 576.13 0.6 135.96 7.0 4.0 False
3759 1-Methylhistidine C7H11N3O2 2.0 4.0 169.18 -0.63 81.14 3.0 5.0 True
3760 2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid C11H14N2O4 3.0 4.0 238.24 0.49 109.32 3.0 4.0 True
3761 S-Hydroxymethyl Glutathione C11H19N3O7S 6.0 7.0 337.35 -2.45 179.05 11.0 4.0 False
3762 N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide C20H17N5O 0.0 5.0 343.39 3.44 63.39 3.0 5.0 True
3763 2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose C12H21FO10 7.0 10.0 344.29 -4.42 169.3 4.0 5.0 False
3764 Aspartate beryllium trifluoride C4H6BeF3NO4 2.0 4.0 198.1 -0.32 89.62 4.0 4.0 True
3765 N-[(Aminooxy)Carbonyl]Aniline C7H8N2O2 2.0 3.0 152.15 1.11 64.35 1.0 4.0 True
3766 6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin C17H24N10O17P4 10.0 22.0 764.33 -1.62 410.82 13.0 4.0 False
3767 Beta-Hydroxytryptophane C11H12N2O3 4.0 3.0 220.23 0.61 99.34 3.0 5.0 True
3768 Pyrophosphoric acid H4O7P2 4.0 3.0 177.97 -0.81 124.29 2.0 4.0 True
3769 Propionamide C3H7NO 1.0 1.0 73.09 -0.12 43.09 1.0 5.0 True
3770 5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione C9H14N4O8 7.0 9.0 306.23 -3.54 201.81 7.0 4.0 False
3771 5-Phenylsulfanyl-2,4-Quinazolinediamine C14H12N4S 2.0 5.0 268.35 2.95 77.82 2.0 5.0 True
3772 1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose C13H17NO8 6.0 9.0 315.28 -3.67 156.55 3.0 4.0 False
3773 Valpromide C8H17NO 1.0 1.0 143.23 1.69 43.09 5.0 5.0 True
3774 Anthranilic acid C7H7NO2 2.0 2.0 137.14 0.97 63.32 1.0 5.0 True
3775 Aceglutamide C7H12N2O4 3.0 3.0 188.18 -1.16 109.49 5.0 4.0 True
3776 Bropirimine C10H8BrN3O 2.0 3.0 266.1 1.78 71.77 1.0 4.0 True
3777 3,5-Diaminophthalhydrazide C8H8N4O2 4.0 4.0 192.18 -0.62 117.76 0.0 4.0 True
3778 4-bromo-3-hydroxy-3-methyl butyl diphosphate C5H13BrO8P2 4.0 5.0 343.0 0.75 133.52 7.0 4.0 True
3779 D-Isovaline C5H11NO2 2.0 2.0 117.15 0.2 63.32 2.0 5.0 True
3780 [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine C32H48N6O4S 4.0 6.0 612.84 3.25 162.68 12.0 4.0 False
3781 Fructose C6H12O6 5.0 6.0 180.16 -3.22 110.38 2.0 5.0 True
3782 3'-1-carboxy-1-phosphonooxy-ethoxy-uridine-diphosphate-N-acetylglucosamine C20H32N3O23P3 11.0 19.0 775.4 -4.72 398.92 15.0 4.0 False
3783 Mdl-29951 C12H9Cl2NO4 3.0 2.0 302.11 3.19 90.39 4.0 4.0 True
3784 Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester C13H17N2O8P 4.0 8.0 360.26 -0.23 143.5 5.0 5.0 False
3785 Digitoxigenin C23H34O4 2.0 4.0 374.52 3.6 66.76 1.0 4.0 True
3786 Di-Stearoyl-3-Sn-Phosphatidylcholine C44H89NO8P 1.0 7.0 791.17 12.8 108.36 42.0 4.0 False
3787 Benzofuran C8H6O 0.0 1.0 118.13 2.43 13.14 0.0 5.0 True
3788 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide C14H12F2N2O3S 2.0 3.0 326.32 1.54 89.26 4.0 4.0 True
3789 (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid C9H17NO6S 5.0 7.0 267.3 -2.2 141.08 9.0 4.0 False
3790 Methylmalonic Acid C4H6O4 2.0 2.0 118.09 -0.21 74.6 2.0 5.0 True
3791 Norvaline C5H11NO2 2.0 2.0 117.15 0.2 63.32 3.0 5.0 True
3792 N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea C17H16N4O2 2.0 3.0 308.34 3.02 74.33 2.0 4.0 True
3793 (9S,10S)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene C24H27N3O7S 6.0 7.0 501.56 1.05 179.05 11.0 4.0 False
3794 MDL72527 C12H20N2 2.0 2.0 192.31 1.63 24.06 9.0 5.0 True
3795 N(2)-(2-carboxyethyl)-L-arginine C9H18N4O4 6.0 4.0 246.27 -1.23 148.53 9.0 4.0 False
3796 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] C38H40N2O7 5.0 7.0 636.75 3.46 137.35 13.0 4.0 False
3797 Skf 107457 C29H47N5O7 6.0 8.0 577.72 0.16 188.95 16.0 4.0 False
3798 L-Homoserine C4H9NO3 3.0 3.0 119.12 -1.22 83.55 3.0 5.0 True
3799 Triacetylchitotriose C24H41N3O16 11.0 16.0 627.6 -7.14 295.29 10.0 4.0 False
3800 Heptulose-2-Phosphate C7H15O9P 6.0 7.0 274.16 -2.71 156.91 3.0 5.0 False
3801 Pteroic acid C14H12N6O3 4.0 7.0 312.29 0.61 146.88 4.0 4.0 False
3802 Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine C4H13N4O 4.0 2.0 133.18 -2.09 98.28 3.0 5.0 True
3803 Formycin B C10H12N4O5 5.0 7.0 268.23 -2.2 144.35 2.0 4.0 False
3804 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate C9H19O7P 3.0 5.0 270.22 0.58 113.29 9.0 4.0 True
3805 Matairesinol C20H22O6 2.0 6.0 358.39 2.69 85.22 6.0 4.0 True
3806 Histidyl-Adenosine Monophosphate C16H21N8O8P 6.0 14.0 484.37 -2.02 246.84 8.0 4.0 False
3807 Isoformononetin C16H12O4 1.0 4.0 268.27 3.17 59.67 2.0 4.0 True
3808 3-Mercuri-4-Aminobenzenesulfonamide C6H7HgN2O2S 2.0 3.0 371.79 -0.91 86.18 1.0 4.0 True
3809 [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid C18H20F4O6P2 4.0 2.0 470.29 4.71 115.06 9.0 4.0 True
3810 Thymidine-3',5'-Diphosphate C10H16N2O11P2 5.0 8.0 402.19 -1.28 197.61 6.0 4.0 False
3811 7-Aza-L-tryptophan C10H11N3O2 3.0 3.0 205.22 0.52 92.0 3.0 5.0 True
3812 L-Saccharopine C11H20N2O6 5.0 5.0 276.29 -0.52 149.95 11.0 5.0 False
3813 3-(3,4-dimethoxyphenyl)propanoic acid C11H14O4 1.0 3.0 210.23 1.72 55.76 5.0 5.0 True
3814 Dequalinium C30H40N4 2.0 2.0 456.68 6.17 59.8 11.0 5.0 False
3815 3-(alpha-D-galactopyranosyloxy)-N-(3-{4-[3-({2-[(3-{4-[3-({[3-(hexopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide C50H72N10O20 12.0 26.0 1133.18 -4.06 414.4 28.0 4.0 False
3816 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid C11H18FNO9 7.0 8.0 327.26 -3.92 176.78 5.0 5.0 False
3817 2-Iminiopropanoate C3H5NO2 1.0 2.0 87.08 -3.04 65.72 1.0 5.0 True
3818 N-Cyclohexyl-N'-(Propyl)Phenyl Urea C16H24N2O 2.0 1.0 260.38 3.25 41.13 5.0 5.0 True
3819 4-Nitrophenyl Phosphate C6H6NO6P 2.0 4.0 219.09 1.07 109.9 3.0 4.0 True
3820 CRA_9076 C16H14BrN3O 3.0 1.0 344.21 1.44 90.46 2.0 5.0 True
3821 Quercetin C15H10O7 5.0 7.0 302.24 1.99 131.36 1.0 4.0 True
3822 L-2-amino-3-butynoic acid C4H5NO2 2.0 2.0 99.09 -0.97 63.32 1.0 4.0 True
3823 1-Deaza-Adenosine C11H14N4O4 4.0 8.0 266.26 -1.38 126.65 2.0 5.0 True
3824 Trivanadate HO8V3 1.0 7.0 281.83 -2.37 130.03 4.0 4.0 True
3825 CGP 4832 C49H65N3O15 4.0 17.0 936.06 3.55 237.0 7.0 4.0 False
3826 Didecyldimethylammonium C22H48N 0.0 0.0 326.63 7.34 0.0 18.0 5.0 False
3827 Sparsomycin C13H19N3O5S2 4.0 6.0 361.45 -1.07 138.11 8.0 4.0 True
3828 Nitroarginine C6H13N5O4 5.0 5.0 219.2 -1.52 154.37 6.0 4.0 False
3829 Oleic Acid C18H34O2 1.0 1.0 282.47 6.11 37.3 15.0 5.0 False
3830 N-Methyldehydrobutyrine C5H9NO2 2.0 2.0 115.13 0.19 49.33 2.0 5.0 True
3831 Dihydro-Acarbose C25H45NO18 14.0 19.0 647.62 -8.48 321.17 9.0 5.0 False
3832 9-Amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid C11H18N2O7 6.0 7.0 290.27 -3.1 162.34 5.0 5.0 False
3833 Dihydroxyphenylglycine C8H9NO4 4.0 4.0 183.16 0.18 103.78 2.0 5.0 True
3834 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane C18H33N5O8S2 7.0 10.0 511.62 -2.76 179.82 20.0 4.0 False
3835 Nitromethyldethia coenzyme A C22H37N8O18P3 9.0 19.0 794.5 -1.93 389.7 20.0 4.0 False
3836 N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide C20H23N3O7S 2.0 7.0 449.49 1.21 125.48 6.0 4.0 True
3837 (Hydroxyethyloxy)Tri(Ethyloxy)Octane C16H34O5 1.0 5.0 306.44 2.41 57.15 18.0 5.0 False
3838 N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide C20H29BrN2O4 2.0 4.0 441.37 3.96 84.5 11.0 4.0 False
3839 4-Amino Hexanoic Acid C6H13NO2 2.0 2.0 131.17 0.59 63.32 4.0 5.0 True
3840 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol C11H14N2O 3.0 2.0 190.25 1.03 62.04 3.0 5.0 True
3841 Tris(Hydroxyethyl)Aminomethane C7H17NO3 4.0 4.0 163.22 -1.17 86.71 6.0 5.0 True
3842 N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid C26H28N4O5S 4.0 5.0 508.6 2.48 153.65 8.0 4.0 False
3843 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One C16H16N4OS 3.0 5.0 312.4 2.26 97.79 4.0 4.0 True
3844 (1S)-1-C-{(2R)-6-[(2R)-2-Butanyl]-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl}-5-deoxy-1-O-methyl-D-xylulose C24H30O7 4.0 7.0 430.5 2.84 124.29 7.0 4.0 True
3845 N-Pyridoxyl-2-Methylalanine-5-Phosphate C12H19N2O7P 5.0 6.0 334.27 0.66 149.21 7.0 5.0 False
3846 4-hydroxybenzoic acid C7H6O3 2.0 2.0 138.12 1.09 57.53 1.0 4.0 True
3847 TMP C10H15N2O9P 5.0 8.0 338.21 -2.43 171.31 4.0 4.0 False
3848 (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide C26H31N3O4S 3.0 5.0 481.62 3.33 108.39 11.0 4.0 False
3849 CRA_23653 C22H22N5O 5.0 3.0 372.45 2.67 126.42 5.0 4.0 True
3850 beta-(1->4)-galactotriose C18H32O16 11.0 16.0 504.44 -7.57 268.68 7.0 5.0 False
3851 Zinc Substituted Heme C C34H34N4O4Zn 2.0 2.0 628.06 0.01 131.0 6.0 5.0 False
3852 Butyrylthiocholine C9H20NOS 0.0 2.0 190.33 1.75 17.07 5.0 4.0 True
3853 N-Carbamoylaspartic acid C5H8N2O5 4.0 3.0 176.13 -1.42 129.72 4.0 4.0 True
3854 Tretazicar C9H8N4O5 1.0 6.0 252.19 0.42 132.38 4.0 4.0 True
3855 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine C17H18FN5O2 1.0 7.0 343.36 2.67 88.08 5.0 5.0 True
3856 Inhibitor BEA388 C35H43N3O8 6.0 8.0 633.74 1.54 166.45 15.0 4.0 False
3857 (S)-alpha-methyl-4-carboxyphenylglycine C10H11NO4 3.0 3.0 209.2 0.64 100.62 3.0 5.0 True
3858 Palmitoleic Acid C16H30O2 1.0 1.0 254.41 5.33 37.3 13.0 5.0 False
3859 Seocalcitol C30H46O3 3.0 3.0 454.7 6.43 60.69 7.0 5.0 False
3860 7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate) C11H18N5O8P 6.0 10.0 379.27 -2.88 194.7 4.0 4.0 False
3861 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine C10H14F2N5O4P 4.0 6.0 337.22 0.64 147.12 6.0 4.0 False
3862 Carbamic Acid CH3NO2 2.0 1.0 61.04 -0.38 63.32 0.0 5.0 True
3863 3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid C14H18N4O9 7.0 12.0 386.32 -3.36 219.35 8.0 4.0 False
3864 Geneticin C20H40N4O10 10.0 14.0 496.56 -5.61 248.39 6.0 5.0 False
3865 (10R)-10-formyl-5,8,10-trideazafolic acid C23H22N4O8 6.0 7.0 482.45 0.96 212.77 10.0 4.0 False
3866 N-acetyl-beta-neuraminic acid C11H19NO9 7.0 8.0 309.27 -3.87 176.78 5.0 4.0 False
3867 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid C14H26N3O9P 9.0 8.0 411.35 -2.56 216.2 12.0 4.0 False
3868 Dipicolinic acid C7H5NO4 2.0 3.0 167.12 0.48 87.49 2.0 4.0 True
3869 Methylumbelliferyl chitotriose C34H47N3O18 10.0 18.0 785.75 -4.64 314.5 12.0 4.0 False
3870 Cyclotheonamide A C36H45N9O8 9.0 9.0 731.81 -1.74 265.01 10.0 4.0 False
3871 (S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid C25H25NO4 1.0 4.0 403.48 4.91 60.69 9.0 5.0 True
3872 3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester C8H12N2O2 1.0 3.0 168.2 1.2 54.98 2.0 4.0 True
3873 Citric acid C6H8O7 4.0 4.0 192.12 -1.25 132.13 5.0 4.0 True
3874 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine C10H11Cl2N 1.0 1.0 216.11 3.03 12.03 0.0 5.0 True
3875 (2S)-7-hydroxyflavanone C15H12O3 1.0 3.0 240.26 3.1 46.53 1.0 4.0 True
3876 N-acetylserotonin C12H14N2O2 3.0 2.0 218.26 1.55 65.12 3.0 4.0 True
3877 4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium C15H30N5O5 7.0 4.0 360.44 -3.4 181.74 12.0 4.0 False
3878 Fructose -6-Phosphate C6H13O9P 6.0 7.0 260.13 -3.26 164.75 7.0 4.0 False
3879 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide C17H32N6O3S 6.0 5.0 400.55 -0.73 151.7 10.0 4.0 False
3880 3-Isopropylmalic Acid C7H12O5 3.0 3.0 176.17 -0.21 94.83 4.0 5.0 True
3881 3,4-Dihydro-2'-deoxyuridine-5'-monophosphate C9H15N2O8P 5.0 6.0 310.2 -1.57 148.79 4.0 5.0 False
3882 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone C22H19ClO3 2.0 3.0 366.84 5.98 57.53 1.0 5.0 False
3883 2-deoxy-2-fluoro-α-D-glucose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
3884 2-Bromohypoxanthine C5H3BrN4O 2.0 3.0 215.01 0.41 74.43 0.0 4.0 True
3885 L-proline betaine C7H13NO2 0.0 2.0 143.19 -1.02 40.13 1.0 5.0 True
3886 {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid C31H25F2N4O3PS 2.0 6.0 602.6 7.36 101.13 9.0 5.0 False
3887 beta-D-Ribopyranose C5H10O5 4.0 5.0 150.13 -2.58 90.15 0.0 5.0 True
3888 KH064 C31H37NO4 2.0 3.0 487.64 6.35 75.63 16.0 4.0 False
3889 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine C23H31N7 3.0 7.0 405.55 4.24 93.68 6.0 5.0 True
3890 Genz-10850 C26H23N3O 1.0 2.0 393.49 4.7 39.34 2.0 5.0 True
3891 Oxfenicine C8H9NO3 3.0 3.0 167.16 0.48 83.55 2.0 5.0 True
3892 4-[(Isopropylamino)Methyl]Phenylalanine C13H20N2O2 3.0 3.0 236.31 1.14 75.35 6.0 5.0 True
3893 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid C16H16ClN3O4 3.0 4.0 349.77 0.71 112.73 4.0 4.0 True
3894 5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate C6H15O13P3 7.0 8.0 388.1 -2.12 220.51 7.0 4.0 False
3895 N-(Benzoylcarbamoyl)-beta-D-glucopyranosylamine C14H18N2O7 6.0 7.0 326.31 -2.07 148.35 3.0 4.0 False
3896 5-Oxo-L-Norleucine C6H11NO3 2.0 3.0 145.16 -0.23 80.39 4.0 5.0 True
3897 Trichostatin A C17H22N2O3 2.0 4.0 302.37 2.58 69.64 6.0 4.0 True
3898 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One C29H37NO4S 3.0 6.0 495.69 6.95 92.78 6.0 5.0 False
3899 Maleic acid C4H4O4 2.0 2.0 116.07 -0.29 74.6 2.0 4.0 True
3900 (1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate C6H16O18P4 10.0 10.0 500.07 -3.37 307.5 8.0 5.0 False
3901 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate C17H18N8O2 8.0 5.0 366.39 -2.34 200.92 4.0 4.0 False
3902 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One C11H14O2S 1.0 3.0 210.3 2.98 37.3 2.0 4.0 True
3903 4-O-methyl-alpha-D-glucuronic acid C7H12O7 4.0 6.0 208.17 -2.47 116.45 2.0 5.0 True
3904 L-Gluconic Acid C6H12O7 6.0 6.0 196.16 -3.49 138.45 5.0 5.0 False
3905 5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine C15H14N4S 2.0 5.0 282.37 3.25 77.82 2.0 5.0 True
3906 5-Hydroxy-N-Propargyl-1(R)-Aminoindan C12H13NO 2.0 2.0 187.24 1.6 32.26 2.0 4.0 True
3907 D-4-hydroxyphenylglycine C8H9NO3 3.0 3.0 167.16 0.48 83.55 2.0 5.0 True
3908 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide C19H35N3O5 4.0 5.0 385.51 1.2 118.97 11.0 4.0 False
3909 4-Phenylbutylamine C10H15N 1.0 1.0 149.24 1.97 26.02 4.0 5.0 True
3910 2,3-Difluorobenzyl Alcohol C7H6F2O 1.0 1.0 144.12 1.46 20.23 1.0 5.0 True
3911 (3S)-3-methyl-D-aspartic acid C5H9NO4 3.0 3.0 147.13 -0.88 100.62 3.0 5.0 True
3912 1-Methylcytosine C5H7N3O 1.0 4.0 125.13 -0.64 60.91 0.0 5.0 True
3913 Guanosine-5'-Diphosphate C10H15N5O11P2 7.0 12.0 443.2 -2.45 252.57 6.0 4.0 False
3914 D-[(N-Hydroxyamino)Carbonyl]Phenylalanine C10H12N2O4 4.0 3.0 224.22 0.37 98.66 4.0 4.0 True
3915 3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid C4H5Cl2O5P 3.0 2.0 234.96 0.94 94.83 3.0 4.0 True
3916 Nα-[(2S)-2-{[(S)-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide C39H43N4O6P 5.0 5.0 694.77 6.09 163.61 17.0 4.0 False
3917 2-Bromo-2-Propene-1-Ol C3H5BrO 1.0 1.0 136.98 0.89 20.23 1.0 5.0 True
3918 N-Hexylphosphonate Ethyl Ester C8H19O3P 1.0 2.0 194.21 2.79 46.53 7.0 4.0 True
3919 LY249543 C21H25N5O6 6.0 7.0 443.46 0.62 187.5 9.0 4.0 False
3920 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid C8H15N3O5S 5.0 7.0 265.29 -1.84 147.9 6.0 5.0 False
3921 Ovalicin C16H26O5 2.0 5.0 298.38 1.36 79.29 4.0 4.0 True
3922 Phenethylamine C8H11N 1.0 1.0 121.18 1.19 26.02 2.0 5.0 True
3923 Dihydroxyacetone phosphate C3H7O6P 3.0 4.0 170.06 -1.34 104.06 4.0 4.0 True
3924 Phosphatidylethanolamine C41H83NO8P 2.0 7.0 749.09 11.34 136.0 41.0 4.0 False
3925 Shikimate-3-Phosphate C7H11O8P 5.0 5.0 254.13 -1.4 144.52 3.0 5.0 False
3926 Isoquinoline C9H7N 0.0 1.0 129.16 2.23 12.89 0.0 5.0 True
3927 Bilh 434 C29H19Cl2N3O6S 2.0 8.0 608.46 5.67 135.55 5.0 4.0 False
3928 Monastrol C14H16N2O3S 3.0 4.0 292.36 1.75 70.59 3.0 3.0 True
3929 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol C9H20O5 1.0 5.0 208.25 -0.33 57.15 11.0 5.0 False
3930 Octamethylenediamine C8H20N2 2.0 2.0 144.26 1.24 52.04 7.0 5.0 True
3931 6-hydroxydopa quinone C9H9NO5 3.0 5.0 211.17 -0.69 117.69 3.0 4.0 True
3932 Inosine C10H12N4O5 4.0 8.0 268.23 -2.27 133.49 2.0 5.0 True
3933 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea C14H13ClN4O 4.0 2.0 288.74 3.27 91.0 3.0 3.0 True
3934 Isocyanomethane C2H3N 0.0 0.0 41.05 0.54 4.36 0.0 10.0 True
3935 SB220025 C18H19FN6 2.0 6.0 338.39 2.65 81.65 3.0 5.0 True
3936 Carbocisteine C5H9NO4S 3.0 4.0 179.2 -0.78 100.62 5.0 5.0 True
3937 2-[(Dioxidophosphoranyl)oxy]benzoate C7H5O5P 0.0 5.0 200.09 -0.82 89.49 3.0 4.0 True
3938 S-(3-Iodobenzyl)glutathione C17H22IN3O6S 5.0 6.0 523.35 0.4 158.82 12.0 4.0 False
3939 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid C20H20N6O9S 4.0 12.0 520.48 -1.13 206.3 9.0 4.0 False
3940 Glyoxylic acid C2H2O3 1.0 2.0 74.04 -0.73 54.37 1.0 4.0 True
3941 Lumichrome C12H10N4O2 2.0 4.0 242.24 0.78 91.5 0.0 4.0 True
3942 (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran C5H10O5 4.0 5.0 150.13 -2.23 90.15 0.0 5.0 True
3943 3-Dehydroshikimate C7H8O5 3.0 4.0 172.14 -1.31 94.83 1.0 4.0 True
3944 Taurocholic acid C26H45NO7S 5.0 6.0 515.71 2.37 144.16 7.0 4.0 False
3945 (S)-propane-1,2-diol C3H8O2 2.0 2.0 76.09 -0.64 40.46 1.0 5.0 True
3946 Argadin C29H42N10O9 9.0 10.0 674.72 -2.97 279.11 10.0 3.0 False
3947 Aconitate Ion C6H3O6 0.0 6.0 171.08 -4.45 120.39 4.0 4.0 True
3948 beta-D-Ribose-5-phosphate C5H11O8P 5.0 6.0 230.11 -2.47 136.68 3.0 5.0 True
3949 Tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate C38H47N5O7 5.0 7.0 685.82 2.9 199.78 18.0 4.0 False
3950 9-Deazaguanine C6H6N4O 3.0 3.0 150.14 -0.17 87.56 0.0 4.0 True
3951 Pteric acid C14H13N6O3 4.0 7.0 313.3 0.44 148.39 4.0 5.0 False
3952 Vinylsulfonic acid C2H4O3S 1.0 2.0 108.12 0.02 54.37 1.0 4.0 True
3953 Benzo[B]Thiophene-2-Boronic Acid C8H7BO2S 2.0 3.0 178.02 0.58 40.46 1.0 5.0 True
3954 Methyldiazene CH4N2 1.0 2.0 44.06 0.65 36.21 0.0 5.0 True
3955 Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid C17H19N6O12P2S 3.0 19.0 593.38 -2.61 280.28 11.0 4.0 False
3956 Mesobiliverdin IV alpha C33H38N4O6 5.0 5.0 586.69 5.25 160.95 11.0 4.0 False
3957 (R)-acetoin C4H8O2 1.0 2.0 88.11 -0.04 37.3 1.0 5.0 True
3958 Arecoline C8H13NO2 0.0 3.0 155.2 0.42 29.54 1.0 4.0 True
3959 3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate C10H16N6O9P2 6.0 12.0 426.22 -1.78 238.39 6.0 4.0 False
3960 Debromohymenialdisine C11H11N5O2 4.0 4.0 245.24 -0.7 112.37 0.0 4.0 True
3961 Bb-3497 C16H31N3O4 2.0 4.0 329.44 1.26 89.95 9.0 4.0 True
3962 1,3,2-Dioxaborolan-2-Ol C2H5BO3 1.0 3.0 87.87 -0.99 38.69 0.0 5.0 True
3963 S-sulphocysteine C3H7NO5S2 3.0 5.0 201.22 -1.07 117.69 4.0 4.0 True
3964 AL6528 C13H12N2O5S3 1.0 6.0 372.45 1.58 106.77 3.0 4.0 True
3965 L-Dilinoleoyllecithin C44H80NO8P 0.0 8.0 782.1 11.28 111.19 38.0 4.0 False
3966 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide C32H41N3O4 4.0 5.0 531.7 4.59 113.68 13.0 4.0 False
3967 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole C14H25N3O2S 2.0 4.0 299.44 4.12 78.87 11.0 5.0 False
3968 13-Acetylphorbol C22H30O7 4.0 7.0 406.48 0.5 124.29 2.0 4.0 True
3969 Meglutol C6H10O5 3.0 3.0 162.14 -0.31 94.83 4.0 5.0 True
3970 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide C32H41N3O4 4.0 5.0 531.7 4.59 113.68 13.0 4.0 False
3971 N-Methyl-N-(Methylbenzyl)Formamide C10H13NO 0.0 1.0 163.22 1.84 20.31 3.0 5.0 True
3972 Allantoate C4H7N4O4 4.0 4.0 175.12 -3.6 150.37 3.0 4.0 False
3973 Crotonaldehyde C4H6O 0.0 1.0 70.09 0.76 17.07 1.0 5.0 True
3974 2-Deoxy-alpha-D-galactopyranose C6H12O5 4.0 5.0 164.16 -2.19 90.15 1.0 5.0 True
3975 L-valinol C5H13NO 2.0 2.0 103.17 -0.04 46.25 2.0 5.0 True
3976 Fe-Mesopone C34H36FeN4O5 2.0 7.0 636.53 3.67 109.7 8.0 4.0 False
3977 3-Deazacytidine C10H14N2O5 4.0 7.0 242.23 -1.96 117.94 2.0 5.0 True
3978 4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose C9H14O8 4.0 7.0 250.2 -2.36 125.68 1.0 5.0 True
3979 1-Hydroxy-2-Amino-3-Cyclohexylpropane C9H19NO 2.0 2.0 157.26 1.28 46.25 3.0 5.0 True
3980 4-Carboxy-4-Aminobutanal C5H9NO3 2.0 3.0 131.13 -0.62 80.39 4.0 5.0 True
3981 Ado-P-Ch2-P-Ps-Ado C21H29N10O14P3S 9.0 22.0 770.51 -2.34 361.14 12.0 3.0 False
3982 Aeruginosin 98-B C29H46N6O9S 7.0 9.0 654.79 -0.05 246.97 15.0 4.0 False
3983 Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] C19H12O6 0.0 6.0 336.3 2.21 86.74 2.0 4.0 True
3984 Soneclosan C12H8Cl2O2 1.0 2.0 255.1 4.49 29.46 2.0 5.0 True
3985 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide C10H11N3O5S 1.0 5.0 285.28 0.37 123.61 3.0 4.0 True
3986 Phosphoaminophosphonic Acid-Adenylate Ester C10H17N6O12P3 8.0 13.0 506.2 -2.06 281.93 8.0 4.0 False
3987 Thiodigalactoside C12H22O10S 8.0 11.0 358.37 -4.68 180.3 4.0 5.0 False
3988 Alpha-D-Glucose-1-Phosphate-6-Vanadate C6H13O12PV 6.0 9.0 359.07 -3.41 200.28 5.0 4.0 False
3989 Lactic acid C3H6O3 2.0 2.0 90.08 -0.55 57.53 1.0 5.0 True
3990 L-erythro-7,8-dihydrobiopterin C9H13N5O3 5.0 7.0 239.24 -1.41 136.62 2.0 5.0 True
3991 Betaine aldehyde C5H12NO 0.0 1.0 102.16 -0.11 17.07 2.0 5.0 True
3992 Allosamizoline C9H16N2O4 3.0 6.0 216.24 -1.98 85.52 1.0 5.0 True
3993 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid C28H25NO6 1.0 5.0 471.51 4.71 100.98 10.0 4.0 False
3994 3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid C7H8NO5P 3.0 3.0 217.12 0.46 107.72 3.0 4.0 True
3995 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol C15H15N5OS 3.0 7.0 313.39 3.4 82.96 4.0 5.0 True
3996 Ncs-Chromophore C35H33NO12 4.0 13.0 659.64 1.39 174.77 7.0 3.0 False
3997 Naphthalene Trisulfonate C10H5O9S3 0.0 9.0 365.34 -0.45 171.6 3.0 4.0 False
3998 3-Phenylpropylamine C9H13N 1.0 1.0 135.21 1.58 26.02 3.0 5.0 True
3999 Alpha-N-Dichloroacetyl-P-Aminophenylserinol C11H14Cl2N2O3 4.0 4.0 293.15 0.58 95.58 5.0 4.0 True
4000 Heptamolybdate H42Mo7O24 0.0 6.0 1097.89 -15.92 747.0 0.0 5.0 False
4001 3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl C10H14ClNO 2.0 2.0 199.68 1.16 46.25 4.0 5.0 True
4002 R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid C20H21NO6S 2.0 5.0 403.46 2.13 101.93 8.0 3.0 True
4003 P-Nitrophenol C6H5NO3 1.0 3.0 139.11 1.3 63.37 1.0 5.0 True
4004 Adenylosuccinic acid C14H18N5O11P 7.0 12.0 463.3 -2.11 246.68 9.0 5.0 False
4005 D-norleucine C6H13NO2 2.0 2.0 131.17 0.59 63.32 4.0 5.0 True
4006 Nicotinamide adenine dinucleotide 3-pentanone adduct C26H35N7O15P2 7.0 19.0 747.55 -2.57 338.16 14.0 4.0 False
4007 Homocysteine C4H9NO2S 3.0 3.0 135.19 -0.28 63.32 3.0 5.0 True
4008 Coproporphyrin I containing CO(III) C36H36CoN4O8 4.0 8.0 711.64 1.07 168.92 12.0 5.0 False
4009 RPR128515 C27H30N4O3 4.0 5.0 458.56 3.25 131.29 9.0 4.0 True
4010 7,8-Dihydroneopterin C9H13N5O4 6.0 8.0 255.23 -2.44 156.85 3.0 4.0 False
4011 Alpha-Methyl-N-Acetyl-D-Glucosamine C9H17NO6 4.0 6.0 235.24 -2.42 108.25 3.0 5.0 True
4012 4-Methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethoxysulfamoyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide C33H43N5O5S 3.0 6.0 621.8 3.11 120.08 15.0 4.0 False
4013 4'-Hydroxyflavanone C15H12O3 1.0 3.0 240.26 3.1 46.53 1.0 4.0 True
4014 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile C16H13N7 3.0 6.0 303.33 2.92 102.31 5.0 5.0 True
4015 4-epi-vancosaminyl derivative of vancomycin C73H91Cl2N10O26 20.0 25.0 1595.48 -2.12 582.79 15.0 4.0 False
4016 ZK-805623 C20H18F2N5O2 4.0 4.0 398.39 3.24 132.34 6.0 5.0 True
4017 Verpacamide A C11H19N5O2 4.0 3.0 253.31 -1.26 111.31 4.0 4.0 True
4018 Naphthyridine Inhibitor C17H15N5 2.0 5.0 289.34 2.31 62.73 2.0 5.0 True
4019 3-Fluoro-L-tyrosine C9H10FNO3 3.0 3.0 199.18 0.49 83.55 3.0 5.0 True
4020 Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline C17H16N4O3S 3.0 6.0 356.41 1.87 118.2 6.0 4.0 True
4021 Brivudine monophosphate C11H14BrN2O8P 4.0 7.0 413.12 -0.34 151.08 5.0 4.0 False
4022 Modified Acarbose Pentasaccharide C31H53NO22 16.0 23.0 791.75 -9.71 380.09 11.0 5.0 False
4023 Nebularine C10H12N4O4 3.0 8.0 252.23 -1.56 113.52 2.0 5.0 True
4024 2-Fluoroadenosine C10H12FN5O4 4.0 9.0 285.24 -1.84 139.54 2.0 5.0 True
4025 Imino[2-(2-oxo-1,2-dihydro-3-pyridinyl)-1H-benzimidazol-5-yl]methanaminium C13H12N5O 4.0 2.0 254.27 -0.62 113.15 2.0 5.0 True
4026 Mercuric iodide HgI2 0.0 0.0 454.4 1.77 0.0 0.0 11.0 True
4027 Benzo[B]Thiophene-2-Carboxamidine C9H9N2S 2.0 1.0 177.25 0.37 51.61 1.0 5.0 True
4028 1,4-Dithiothreitol C4H10O2S2 4.0 4.0 154.26 -0.43 40.46 3.0 5.0 True
4029 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene C7H6F2O 1.0 1.0 144.12 1.46 20.23 1.0 5.0 True
4030 5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol C10H12O5 4.0 5.0 212.2 0.43 90.15 3.0 5.0 True
4031 Heptyl 1-Thiohexopyranoside C13H26O5S 4.0 6.0 294.41 0.49 90.15 8.0 5.0 True
4032 4-Methylpiperazin-1-Yl Carbonyl Group C6H12N2O2 1.0 2.0 144.17 -0.09 43.78 0.0 5.0 True
4033 Aminoquinuride C21H20N6O 4.0 5.0 372.43 4.21 118.95 2.0 4.0 True
4034 4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose C31H53NO23 17.0 24.0 807.75 -10.74 400.32 12.0 5.0 False
4035 Alpha-Aminobutyric Acid C4H9NO2 2.0 2.0 103.12 -0.19 63.32 2.0 5.0 True
4036 N,N,N-trimethylglycinium C5H12NO2 1.0 1.0 118.16 -0.22 37.3 2.0 5.0 True
4037 Arsenous acid AsH3O3 3.0 3.0 125.94 -2.05 60.69 0.0 5.0 True
4038 2'-Deoxyguanosine-5'-Monophosphate C10H14N5O7P 5.0 9.0 347.22 -1.54 185.81 4.0 4.0 False
4039 2,2-Dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide C14H16BrCl2NO2S 1.0 2.0 413.16 3.57 46.17 4.0 4.0 True
4040 3,4-Dichloroisocoumarin C9H4Cl2O2 0.0 2.0 215.03 3.1 30.21 0.0 4.0 True
4041 (C8-S)-Hydantocidin 5'-phosphate C13H22N3O13P 8.0 11.0 459.3 -3.66 246.86 10.0 4.0 False
4042 Coproporphyrinogen III C36H44N4O8 8.0 4.0 660.77 4.98 212.36 12.0 5.0 False
4043 Tetrabromo-2-Benzotriazole C6HBr4N3 1.0 2.0 434.71 4.01 41.57 0.0 5.0 True
4044 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol C15H17N5O 2.0 6.0 283.33 2.54 89.85 1.0 5.0 True
4045 N-Formylmethionine C6H11NO3S 2.0 3.0 177.22 -0.06 66.4 6.0 4.0 True
4046 Lactose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
4047 SR12813 C24H42O7P2 1.0 7.0 504.54 7.82 91.29 11.0 4.0 False
4048 N-(5'-phosphopyridoxyl)-L-alanine C11H17N2O7P 5.0 6.0 320.24 0.27 149.21 7.0 5.0 False
4049 Afimoxifene C26H29NO2 1.0 3.0 387.52 5.7 32.7 8.0 5.0 False
4050 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester C15H18N2O3 0.0 5.0 274.32 2.67 53.35 4.0 4.0 True
4051 CRA_10656 C18H20N4O2 3.0 3.0 324.38 0.8 112.58 5.0 5.0 True
4052 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol C28H32N2O2 1.0 4.0 428.58 5.41 35.94 6.0 5.0 False
4053 (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol C8H8N4O3 1.0 4.0 208.18 1.94 112.13 4.0 5.0 True
4054 alpha-L-fucose C6H12O5 4.0 5.0 164.16 -2.19 90.15 0.0 5.0 True
4055 8-anilinonaphthalene-1-sulfonic acid C16H13NO3S 2.0 3.0 299.35 3.83 66.4 3.0 4.0 True
4056 Trencam-3,2-Hopo C7H7NO3 3.0 3.0 153.14 0.2 83.55 1.0 4.0 True
4057 2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine C29H32N6O6 4.0 11.0 560.61 2.38 152.88 8.0 4.0 False
4058 Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine C11H19N5O3S 1.0 6.0 301.37 -1.1 89.87 4.0 4.0 True
4059 4-Nitro-Inden-1-One C9H5NO3 0.0 3.0 175.14 1.8 60.21 1.0 4.0 True
4060 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole C18H16FN3 0.0 3.0 293.34 4.01 30.71 2.0 5.0 True
4061 Erythritol C4H10O4 4.0 4.0 122.12 -2.31 80.92 3.0 5.0 True
4062 Cmp-2-Keto-3-Deoxy-Octulosonic Acid C17H26N3O15P 9.0 16.0 543.38 -4.78 293.81 9.0 4.0 False
4063 2-deoxy-2-fluoro-β-D-mannose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
4064 L-phenylalaninol C9H13NO 2.0 2.0 151.21 0.55 46.25 3.0 5.0 True
4065 Thymidine C10H14N2O5 3.0 6.0 242.23 -1.51 104.55 2.0 4.0 True
4066 (2s)-2,8-Diaminooctanoic Acid C8H18N2O2 3.0 3.0 174.24 0.31 89.34 7.0 5.0 True
4067 N-Methylleucine C7H15NO2 2.0 2.0 145.2 0.71 49.33 4.0 5.0 True
4068 (6S)-N-[(2S,3R,6R,7R)-3-(Acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-6-[(2-aminoacetyl)amino]-7-hydroxy-7-oxoheptanimidate C19H27N4O9S 4.0 10.0 487.51 -2.25 211.75 12.0 4.0 False
4069 Guanidinoethylmercaptosuccinic acid C7H13N3O4S 4.0 4.0 235.26 -1.08 139.0 7.0 5.0 True
4070 3-(Mercaptomethylene)Pyridine C6H7NS 1.0 2.0 125.2 1.51 12.89 1.0 5.0 True
4071 Diisopropylphosphono Group C6H15O3P 0.0 3.0 166.16 2.23 35.53 4.0 4.0 True
4072 2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose C8H15NO9S 5.0 8.0 301.27 -3.25 162.62 4.0 4.0 False
4073 Fructose-6-phosphate C6H13O9P 6.0 7.0 260.13 -3.26 164.75 7.0 4.0 False
4074 Dihydroxy(oxo)molybdenum(6+) H2MoO3 2.0 1.0 145.95 -1.24 57.53 0.0 5.0 True
4075 Paratoulene phosphate C30H34N3O7P 4.0 5.0 579.59 3.57 145.27 10.0 4.0 False
4076 4-Phospho-D-erythronohydroxamic acid C4H10NO8P 6.0 6.0 231.1 -2.68 156.55 5.0 4.0 False
4077 2'-Monophosphoadenosine-5'-Diphosphoribose C15H29N5O17P3 11.0 17.0 644.34 -4.48 337.95 11.0 4.0 False
4078 Aspartate Semialdehyde C4H7NO3 2.0 3.0 117.1 -1.01 80.39 3.0 5.0 True
4079 (R)-styrene oxide C8H8O 0.0 1.0 120.15 1.76 12.53 1.0 5.0 True
4080 Acedoben C9H9NO3 2.0 2.0 179.17 1.34 66.4 2.0 4.0 True
4081 Camphane C10H18 0.0 0.0 138.25 3.22 0.0 0.0 5.0 True
4082 WRR-204 C34H36N2O6S 2.0 6.0 600.74 5.44 110.8 15.0 4.0 False
4083 Sp-722 C17H20N2O9S 4.0 6.0 428.42 -0.03 178.38 9.0 4.0 False
4084 (3s)-2,3,4,5-Tetrahydropyridin-3-Amine C5H10N2 1.0 2.0 98.15 0.18 38.38 0.0 5.0 True
4085 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine C20H22ClN5O3 1.0 8.0 415.88 3.09 97.31 8.0 4.0 True
4086 Chlorophyll B C55H70MgN4O6 0.0 8.0 907.49 12.02 140.72 21.0 4.0 False
4087 Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside C7H12O5S 3.0 6.0 208.24 -1.56 79.15 2.0 5.0 True
4088 N-Methylnaloxonium C20H24NO4 2.0 4.0 342.42 1.45 66.76 2.0 5.0 True
4089 3-phospho-D-glyceric acid C3H7O7P 4.0 4.0 186.06 -1.46 124.29 4.0 5.0 True
4090 N-Succinyl Methionine C9H15NO5S 3.0 4.0 249.29 0.17 103.7 8.0 4.0 True
4091 2-Isobutyl-3-methoxypyrazine C9H14N2O 0.0 3.0 166.22 1.68 35.01 3.0 5.0 True
4092 N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide C16H21ClN2O2S 2.0 3.0 340.88 3.29 72.19 8.0 4.0 True
4093 Uridylyl-2'-5'-phospho-guanosine C19H24N7O13P 8.0 17.0 589.41 -4.38 299.59 8.0 4.0 False
4094 2-O-methyl-alpha-L-fucopyranose C7H14O5 3.0 5.0 178.18 -1.54 79.15 1.0 5.0 True
4095 2-Deoxy-Glucitol-6-Phosphate C6H15O8P 6.0 6.0 246.15 -2.44 147.68 7.0 5.0 False
4096 Dipyrromethane Cofactor C20H24N2O8 6.0 4.0 420.42 1.53 180.78 12.0 5.0 False
4097 3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol C15H14N4OS 2.0 6.0 298.37 3.67 70.93 3.0 5.0 True
4098 Caprylic acid C8H16O2 1.0 1.0 144.21 2.43 37.3 6.0 5.0 True
4099 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione C14H16N2O3 2.0 3.0 260.29 0.42 69.64 2.0 4.0 True
4100 4-S-Glutathionyl-5-pentyl-tetrahydro-furan-2-ol C19H33N3O8S 6.0 8.0 463.55 -0.35 188.28 15.0 4.0 False
4101 Dexfosfoserine C3H8NO6P 4.0 4.0 185.07 -1.49 130.08 4.0 5.0 True
4102 Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate C13H23NO3 1.0 3.0 241.33 2.66 55.4 3.0 4.0 True
4103 Malonyl-CoA C24H38N7O19P3S 10.0 20.0 853.59 -1.86 400.93 21.0 4.0 False
4104 N-(3-Carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide C30H37N3O10 6.0 7.0 599.64 1.77 208.43 19.0 4.0 False
4105 L-Glycero-D-Manno-Heptopyranose C7H14O7 6.0 7.0 210.18 -3.86 130.61 2.0 5.0 False
4106 beta-Hydroxyasparagine C4H8N2O4 4.0 4.0 148.12 -2.76 126.64 3.0 5.0 True
4107 2,4-Dinitrophenol C6H4N2O5 1.0 5.0 184.11 1.21 106.51 2.0 5.0 True
4108 Desvancosaminyl vancomycin C59H62Cl2N8O22 18.0 22.0 1306.09 -0.13 486.01 11.0 4.0 False
4109 S,S-(2-Hydroxyethyl)Thiocysteine C5H11NO3S2 3.0 5.0 197.28 -0.23 83.55 6.0 5.0 True
4110 S-Benzylcysteine C10H13NO2S 2.0 3.0 211.29 1.33 63.32 5.0 5.0 True
4111 Indole C8H7N 1.0 0.0 117.15 2.17 15.79 0.0 5.0 True
4112 2-Amino-4-methylphenol C7H9NO 2.0 2.0 123.16 1.28 46.25 0.0 5.0 True
4113 5-Nitroindazole C7H5N3O2 1.0 3.0 163.14 1.47 71.82 1.0 4.0 True
4114 Tryptophanamide C11H13N3O 3.0 2.0 203.25 0.52 84.9 3.0 5.0 True
4115 threo-3-methyl-L-aspartic acid C5H9NO4 3.0 3.0 147.13 -0.88 100.62 3.0 5.0 True
4116 Glyphosate C3H9NO5P 4.0 2.0 170.08 -2.23 111.44 4.0 4.0 True
4117 Cholesterol C27H46O 1.0 1.0 386.66 7.39 20.23 5.0 5.0 False
4118 Cyclo(prolylglycyl) C7H10N2O2 1.0 2.0 154.17 -0.89 49.41 0.0 4.0 True
4119 Zidovudine diphosphate C10H15N5O10P2 4.0 9.0 427.2 0.04 226.14 7.0 4.0 False
4120 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One C12H12N6OS 4.0 6.0 288.34 1.1 126.47 3.0 4.0 True
4121 1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide C9H16N2O7 6.0 7.0 264.23 -4.22 162.34 3.0 4.0 False
4122 Afegostat C6H13NO3 4.0 4.0 147.17 -2.08 72.72 1.0 5.0 True
4123 3-Deazaadenosine C11H14N4O4 4.0 8.0 266.26 -1.38 126.65 2.0 5.0 True
4124 Inhibitor BEA409 C40H50N4O8S2 6.0 10.0 778.99 4.11 175.32 19.0 4.0 False
4125 4-Deoxy-D-Glucuronic Acid C6H10O6 4.0 5.0 178.14 -2.1 107.22 1.0 5.0 True
4126 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide C14H11F3N2O3S 2.0 3.0 344.31 1.68 89.26 4.0 4.0 True
4127 beta-D-fructofuranose 1,6-bisphosphate C6H14O12P2 7.0 8.0 340.11 -2.99 203.44 6.0 5.0 False
4128 Niflumic acid C13H9F3N2O2 2.0 3.0 282.22 3.54 62.22 3.0 4.0 True
4129 2-Oxobutanoic Acid C4H6O3 1.0 2.0 102.09 0.05 54.37 2.0 4.0 True
4130 8-Bromoadenosine-5'-Diphosphate C10H14BrN5O10P2 6.0 12.0 506.1 -0.98 232.6 6.0 4.0 False
4131 Cytidine-5'-Diphosphate C9H15N3O11P2 6.0 11.0 403.18 -2.33 223.89 6.0 4.0 False
4132 NAP-226-90 C10H15NO 1.0 2.0 165.24 2.01 23.47 2.0 5.0 True
4133 Arachidonic Acid C20H32O2 1.0 1.0 304.47 6.22 37.3 14.0 5.0 False
4134 N-(Chlorophenyl)-N'-hydroxyguanidine C7H8ClN3O 3.0 2.0 185.61 1.27 70.64 1.0 5.0 True
4135 4,7-Dioxosebacic Acid C10H14O6 2.0 4.0 230.22 0.63 108.74 9.0 4.0 True
4136 4-acetamido-2,4-didexoy-D-glycero-beta-D-galacto-octopyranosylphosphonic acid C10H20NO9P 7.0 7.0 329.24 -3.14 176.78 5.0 5.0 False
4137 Tricarballylic acid C6H8O6 3.0 3.0 176.12 -0.36 111.9 5.0 4.0 True
4138 CRA_9678 C17H13BrN3O3 4.0 4.0 387.21 1.88 126.02 4.0 4.0 True
4139 Gluconolactone C6H10O6 4.0 6.0 178.14 -3.01 107.22 1.0 4.0 True
4140 4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid C11H12N2O5 4.0 4.0 252.23 0.27 115.73 4.0 4.0 True
4141 Inosinic Acid C10H13N4O8P 5.0 9.0 348.21 -2.15 180.02 4.0 5.0 False
4142 Chromophore (Gly-Tyr-Gly) C15H17N3O5 4.0 6.0 319.32 -0.23 136.45 5.0 5.0 True
4143 5-Aminoimidazole Ribonucleoside C8H13N3O4 4.0 7.0 215.21 -1.92 113.76 2.0 5.0 True
4144 Benzyl formate C8H8O2 0.0 2.0 136.15 1.36 26.3 3.0 5.0 True
4145 Latamoxef C20H20N6O9S 4.0 12.0 520.48 -1.13 206.3 9.0 4.0 False
4146 Trioxsalen C14H12O3 0.0 3.0 228.25 3.46 43.35 0.0 4.0 True
4147 Thiotepa C6H12N3PS 0.0 1.0 189.22 0.16 9.03 3.0 5.0 True
4148 Estriol C18H24O3 3.0 3.0 288.39 2.58 60.69 0.0 5.0 True
4149 Estrone sulfate C18H22O5S 1.0 4.0 350.44 3.29 80.67 2.0 4.0 True
4150 Quinestrol C25H32O2 1.0 2.0 364.53 5.23 29.46 2.0 4.0 False
4151 Fleroxacin C17H18F3N3O3 1.0 5.0 369.34 1.7 65.78 4.0 4.0 True
4152 1-(1-phenylcyclopentyl)methylamine C12H17N 1.0 1.0 175.28 2.46 26.02 2.0 5.0 True
4153 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide C20H22FN3O2 2.0 3.0 355.41 1.52 89.42 5.0 4.0 True
4154 N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-threonyl-L-isoleucine C16H26N2O8 4.0 7.0 374.39 -1.2 154.56 10.0 4.0 False
4155 1-Methyl-2-quinolone C10H9NO 0.0 2.0 159.19 1.54 22.0 0.0 4.0 True
4156 1-benzylimidazole C10H10N2 0.0 2.0 158.2 1.93 17.82 2.0 5.0 True
4157 Imazaquin C17H17N3O3 2.0 4.0 311.34 2.22 91.65 3.0 5.0 True
4158 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid C20H15NO3 2.0 2.0 317.34 3.82 80.39 4.0 4.0 True
4159 Phenyldehydroalanine C9H9NO2 2.0 2.0 163.18 1.07 63.32 2.0 5.0 True
4160 DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID C6H13BNO5 5.0 5.0 189.98 -1.81 124.01 5.0 5.0 True
4161 o-Bromophenol C6H5BrO 1.0 1.0 173.01 2.15 20.23 0.0 5.0 True
4162 2'-O-butyl-5-methyluridine C14H23N2O9P 4.0 8.0 394.32 -0.6 160.31 8.0 4.0 False
4163 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE C17H15ClN4O5S 5.0 6.0 422.85 1.72 158.4 5.0 4.0 False
4164 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID C21H24FN3O5 4.0 6.0 417.44 2.91 126.89 9.0 5.0 True
4165 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE C22H23F2N7O 2.0 8.0 439.47 3.58 93.69 7.0 5.0 True
4166 3-Bromo-3-buten-1-ol C4H7BrO 1.0 1.0 151.0 1.28 20.23 2.0 5.0 True
4167 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID C27H37N7O6S 8.0 7.0 587.7 1.02 241.41 16.0 4.0 False
4168 3-hydroxyglutaric acid C5H8O5 3.0 3.0 148.11 -0.7 94.83 4.0 5.0 True
4169 (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER C35H48N6O8 5.0 9.0 680.8 2.08 197.83 17.0 4.0 False
4170 4-O-{4,6-O-[(1S)-1-Carboxyethylidene]-β-D-mannopyranosyl}-D-glucopyranuronic acid C15H22O14 7.0 12.0 426.33 -4.44 221.9 4.0 5.0 False
4171 [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] C9H14O8 4.0 7.0 250.2 -2.36 125.68 1.0 5.0 True
4172 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID C7H6ClNO3 3.0 3.0 187.58 1.33 83.55 1.0 5.0 True
4173 Aniracetam C12H13NO3 0.0 3.0 219.24 1.46 46.61 2.0 4.0 True
4174 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE C16H13BrN6O3S 1.0 8.0 449.29 1.96 127.13 6.0 4.0 True
4175 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE C16H14N6O3S 1.0 8.0 370.39 1.2 127.13 6.0 4.0 True
4176 PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE C12H19N6O6P 4.0 10.0 374.29 -1.41 169.08 5.0 5.0 False
4177 5-Formyl-2'-deoxy-cytidine-5'-monophosphate C10H14N3O8P 4.0 9.0 335.21 -1.6 174.2 5.0 4.0 False
4178 5-iodotubercidin C11H13IN4O4 4.0 8.0 392.15 -0.77 126.65 2.0 5.0 True
4179 5-Aminoisoquinoline C9H8N2 1.0 2.0 144.18 1.82 38.91 0.0 5.0 True
4180 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) C29H39N7O6S 7.0 7.0 613.74 1.16 222.35 17.0 4.0 False
4181 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE C20H14Cl2N4O3S 2.0 6.0 461.33 4.26 106.56 5.0 4.0 True
4182 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE C20H12N2O3 3.0 3.0 328.33 3.58 82.19 1.0 4.0 True
4183 INHIBITOR Q8467 OF DUPONT MERCK C34H36N4O4S 3.0 6.0 596.75 4.99 106.0 10.0 4.0 False
4184 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin C16H19N5O2 4.0 6.0 313.36 1.23 116.39 4.0 4.0 True
4185 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE C31H42N4O4 3.0 5.0 534.7 3.37 99.77 8.0 4.0 False
4186 (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER C32H49N5O8 5.0 8.0 631.77 1.84 184.94 17.0 4.0 False
4187 (R)-tacrine(10)-hupyridone C32H44N4O 3.0 4.0 500.73 7.0 69.81 13.0 5.0 False
4188 (S)-tacrine(10)-hupyridone C32H44N4O 3.0 4.0 500.73 7.0 69.81 13.0 5.0 False
4189 TACRINE(8)-4-AMINOQUINOLINE C30H36N4 2.0 4.0 452.65 7.53 49.84 11.0 5.0 False
4190 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM C21H33N3 2.0 1.0 327.52 3.53 53.81 9.0 5.0 True
4191 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE C37H63NO28 20.0 29.0 969.89 -12.92 479.47 15.0 5.0 False
4192 Acetophenone C8H8O 0.0 1.0 120.15 1.89 17.07 1.0 4.0 True
4193 Cycloleucine C6H11NO2 2.0 2.0 129.16 0.34 63.32 1.0 5.0 True
4194 N-acetylhistamine C7H11N3O 2.0 2.0 153.19 0.09 57.78 3.0 4.0 True
4195 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE C36H39N3O7 4.0 8.0 625.72 4.1 135.22 13.0 4.0 False
4196 DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) C22H22O8 4.0 8.0 414.41 1.78 141.36 6.0 4.0 False
4197 Apramycin C21H41N5O11 11.0 16.0 539.58 -6.95 283.64 6.0 5.0 False
4198 Cyclouridine C9H10N2O5 2.0 7.0 226.19 -1.75 93.81 1.0 4.0 True
4199 Allosamidin C25H42N4O14 9.0 16.0 622.63 -6.05 261.56 9.0 5.0 False
4200 Aplyronine A C59H101N3O14 2.0 16.0 1076.46 7.74 200.14 23.0 4.0 False
4201 Aldosterone C21H28O5 2.0 5.0 360.45 1.85 91.67 3.0 4.0 True
4202 Atpenin A5 C15H21Cl2NO5 2.0 5.0 366.24 2.79 88.62 8.0 4.0 True
4203 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE C24H26FN3O4S 3.0 5.0 471.55 4.23 90.9 8.0 4.0 True
4204 N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine C11H27N3 3.0 3.0 201.36 0.97 36.09 11.0 5.0 False
4205 N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE C11H13NO4 2.0 3.0 223.23 1.39 75.63 4.0 4.0 True
4206 Glutamine t-butyl ester C9H18N2O3 2.0 4.0 202.25 -0.08 95.41 4.0 4.0 True
4207 6-Bromo-1-hexanol C6H13BrO 1.0 1.0 181.07 1.93 20.23 5.0 5.0 True
4208 2,5-di-tert-butylhydroquinone C14H22O2 2.0 2.0 222.33 3.69 40.46 0.0 5.0 True
4209 Biphenylalanine C15H15NO2 2.0 2.0 241.29 2.31 63.32 4.0 5.0 True
4210 Naphthalene-2,6-disulfonic acid C10H8O6S2 2.0 4.0 288.3 1.33 108.74 2.0 4.0 True
4211 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID C11H8O4 3.0 3.0 204.18 1.95 77.76 1.0 4.0 True
4212 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID C21H21Cl3N2O5 3.0 4.0 487.77 6.02 104.73 10.0 4.0 False
4213 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID C18H15Cl3N2O5 3.0 4.0 445.69 4.85 104.73 7.0 4.0 True
4214 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID C20H20Cl2N2O5 3.0 4.0 439.3 4.82 104.73 7.0 4.0 True
4215 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID C20H20Cl2N2O5 3.0 4.0 439.3 4.9 104.73 8.0 4.0 True
4216 Dibromothymoquinone C10H10Br2O2 0.0 2.0 322.0 3.11 34.14 1.0 4.0 True
4217 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA C26H41BN4O10 7.0 9.0 580.44 0.84 212.62 16.0 4.0 False
4218 S-propylamine-L-cysteine C6H16N2OS 3.0 4.0 164.27 -0.61 72.27 6.0 5.0 True
4219 TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S C17H28N8O6 8.0 8.0 440.46 -3.09 233.35 8.0 4.0 False
4220 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID C10H16N2O3S 3.0 3.0 244.32 0.8 78.43 5.0 4.0 True
4221 BIOTINOL-5-AMP C20H30N7O8PS 6.0 13.0 559.54 -0.11 216.2 11.0 4.0 False
4222 Corticosterone C21H30O4 2.0 4.0 346.47 2.67 74.6 2.0 4.0 True
4223 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide C30H40FN3O6 4.0 6.0 557.66 3.83 133.83 15.0 4.0 False
4224 4-PIPERIDIN-4-YLBUTANAL C9H17NO 1.0 2.0 155.24 1.36 29.1 4.0 5.0 True
4225 Metoprine C11H10Cl2N4 2.0 4.0 269.14 2.92 77.82 1.0 5.0 True
4226 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID C16H22O6 4.0 5.0 310.35 0.79 107.22 6.0 5.0 True
4227 Carboxin C12H13NO2S 1.0 3.0 235.31 2.62 38.33 2.0 4.0 True
4228 Calystegine B2 C7H13NO4 5.0 5.0 175.18 -2.48 92.95 0.0 5.0 True
4229 (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE C15H21NO8S2 5.0 9.0 407.47 -0.44 156.88 6.0 4.0 False
4230 Choline alfoscerate C8H20NO6P 2.0 6.0 257.22 -1.45 99.05 8.0 4.0 True
4231 cis-tetracosenoyl sulfatide C48H91NO11S 6.0 10.0 890.32 10.11 192.08 42.0 4.0 False
4232 OLOMOUCINE II C19H26N6O2 4.0 8.0 370.46 2.91 108.12 8.0 5.0 True
4233 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM C6H11O10P 6.0 7.0 274.12 -3.01 173.98 4.0 5.0 False
4234 Cyclohexyl-pentyl-maltoside C23H42O11 7.0 11.0 494.58 -1.23 178.53 11.0 5.0 False
4235 Coumarin C9H6O2 0.0 2.0 146.14 1.79 30.21 0.0 5.0 True
4236 CHROMOPHORE (LYS-TYR-GLY) C17H22N4O4 4.0 6.0 346.39 0.51 142.24 8.0 5.0 False
4237 CHROMOPHORE (HIS-TYR-GLY) C17H16N5O4 3.0 8.0 354.35 -0.62 149.95 6.0 4.0 False
4238 CHROMOPHORE (GLU-TYR-GLY) C16H15N3O6 4.0 6.0 345.31 0.94 151.35 7.0 4.0 False
4239 TRIAZOLOPYRIMIDINE C17H14BrN6 2.0 4.0 382.25 2.98 70.59 4.0 5.0 True
4240 [(1S)-4-[[Amino-[(2R)-2-amino-2-carboxyethyl]sulfanylmethylidene]amino]-1-carboxybutyl]azanium C9H19N4O4S 5.0 5.0 279.34 -2.08 166.64 8.0 5.0 False
4241 Cyclic 3',5'-thymidine monophosphate C10H13N2O7P 3.0 6.0 304.2 -0.59 130.85 4.0 4.0 True
4242 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE C26H27ClN6O3S 1.0 6.0 539.06 4.23 112.15 6.0 4.0 False
4243 2-HYDROXY-3,5-DIIODOBENZOIC ACID C7H4I2O3 2.0 2.0 389.91 2.3 57.53 1.0 4.0 True
4244 Dansyllysine C18H25N3O4S 3.0 5.0 379.48 1.77 112.73 9.0 4.0 True
4245 N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE C13H19N 0.0 1.0 189.3 2.74 3.24 5.0 5.0 True
4246 H TYPE II TRISACCHARIDE C20H35NO15 10.0 15.0 529.49 -6.4 257.32 7.0 5.0 False
4247 Human blood group H type 1 trisaccharide C20H35NO15 10.0 15.0 529.49 -6.4 257.32 7.0 5.0 False
4248 GALACTOSE GREASE C16H30O8 4.0 8.0 350.41 -0.29 125.68 11.0 4.0 False
4249 BETA-METHYLLACTOSIDE C13H24O11 7.0 11.0 356.32 -4.74 178.53 5.0 5.0 False
4250 Octylphenoxy polyethoxyethanol C74H142O31 1.0 31.0 1527.92 4.25 297.13 92.0 5.0 False
4251 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE C40H75O10P 3.0 9.0 747.0 10.22 148.82 38.0 4.0 False
4252 Bis(6-aminohexyl)amine C12H29N3 3.0 3.0 215.38 1.61 64.07 12.0 5.0 False
4253 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE C28H25FN2O4 1.0 5.0 472.52 4.17 73.32 7.0 4.0 True
4254 CHROMOPHORE (ASP-TYR-GLY) C15H15N3O6 4.0 6.0 333.3 -0.14 153.52 6.0 5.0 False
4255 DIMETHYL THIOPHOSPHATE C2H7O3PS 1.0 3.0 142.12 0.5 38.69 2.0 4.0 True
4256 Methylecgonine C10H17NO3 1.0 4.0 199.25 0.0 49.77 1.0 4.0 True
4257 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID C33H31NO5 1.0 5.0 521.61 6.91 77.76 12.0 4.0 False
4258 Camptothecin C20H16N2O4 1.0 6.0 348.36 2.08 81.42 1.0 4.0 True
4259 2'-O-[1-ethyl-1H-imidazol)] thymidine-5'-monophosphate C15H21N4O9P 4.0 10.0 432.33 -1.51 178.13 8.0 4.0 False
4260 Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate C29H42N4O7 4.0 7.0 558.68 2.52 151.93 12.0 4.0 False
4261 Estrane-3,17-dione C18H26O2 0.0 2.0 274.4 3.78 34.14 0.0 4.0 True
4262 2,6-anhydro-3-deoxy-3-fluoronononic acid C9H15FO9 7.0 8.0 286.21 -4.07 167.91 4.0 5.0 False
4263 Farnesyl thiopyrophosphate C15H28O6P2S 3.0 4.0 398.4 5.35 104.06 11.0 4.0 False
4264 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN C24H13Br2ClO4 2.0 4.0 560.63 6.89 66.76 2.0 4.0 False
4265 TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE C38H61N11O6 9.0 8.0 767.98 -0.03 299.73 19.0 4.0 False
4266 N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide C14H9N5O4S 2.0 7.0 343.32 1.26 130.84 3.0 4.0 True
4267 gamma-Butyrolactone C4H6O2 0.0 2.0 86.09 0.32 26.3 0.0 5.0 True
4268 GLUTATHIONE SULFINATE C10H17N3O8S 6.0 6.0 339.33 -2.91 196.12 10.0 4.0 False
4269 S-Methyl glutathione C11H19N3O6S 5.0 6.0 321.36 -1.77 158.82 10.0 4.0 False
4270 S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE C10H20O6P2S 3.0 4.0 330.28 3.62 104.06 8.0 4.0 True
4271 Hesperidin C28H34O15 8.0 15.0 610.57 -1.16 234.29 7.0 4.0 False
4272 20-hydroxycholesterol C27H46O2 2.0 2.0 402.66 6.5 40.46 5.0 5.0 False
4273 25-Hydroxycholesterol C27H46O2 2.0 2.0 402.66 6.5 40.46 5.0 5.0 False
4274 7beta-hydroxycholesterol C27H46O2 2.0 2.0 402.66 6.36 40.46 5.0 5.0 False
4275 Hydroxyfasudil C14H17N3O3S 2.0 4.0 307.38 0.51 82.27 2.0 4.0 True
4276 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE C37H41N3O6 4.0 7.0 623.75 4.05 139.98 12.0 4.0 False
4277 (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE C20H18N2O4 0.0 4.0 350.37 3.67 80.52 2.0 4.0 True
4278 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER C30H46N6O8 5.0 9.0 618.73 0.9 197.83 16.0 4.0 False
4279 Iodipamide C20H14I6N2O6 4.0 4.0 1139.76 6.85 132.8 9.0 4.0 False
4280 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE C15H19N3O4 5.0 7.0 305.33 -0.2 110.77 4.0 5.0 True
4281 4-Iodo-D-phenylalanine C9H10INO2 2.0 2.0 291.09 1.25 63.32 3.0 5.0 True
4282 ISOPENTENYL PYROPHOSPHATE C5H12O7P2 3.0 4.0 246.09 1.18 113.29 6.0 4.0 True
4283 IMIDAZOPYRIDAZIN 1 C18H18N4O 1.0 5.0 306.37 3.42 59.29 5.0 4.0 True
4284 2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one C18H16FN3O 2.0 2.0 309.34 3.99 61.54 0.0 4.0 True
4285 2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin C28H57N7O14 14.0 21.0 715.8 -8.9 374.37 16.0 5.0 False
4286 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(piperidin-3-ylmethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside C31H61N7O14 14.0 21.0 755.86 -8.25 360.38 15.0 5.0 False
4287 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE C9H7Br4N3 1.0 2.0 476.79 4.68 31.92 1.0 5.0 True
4288 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE C8H4Br4N2S 1.0 2.0 479.82 5.33 28.68 1.0 5.0 False
4289 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE C10H7Br4N3 0.0 3.0 488.8 4.54 21.06 0.0 5.0 True
4290 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide C22H20Cl2F2N4O3 2.0 5.0 497.33 3.78 93.56 7.0 4.0 True
4291 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID C10H13N3O2S 4.0 3.0 239.3 0.69 101.7 4.0 5.0 True
4292 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide C33H36N4O3 1.0 4.0 536.68 4.72 82.61 8.0 4.0 False
4293 Licofelone C23H22ClNO2 1.0 2.0 379.89 5.68 42.23 4.0 5.0 False
4294 Lumiflavin C13H12N4O2 1.0 5.0 256.26 0.74 80.64 0.0 4.0 True
4295 1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea C27H19F4N5O3 3.0 6.0 537.47 6.95 115.3 5.0 4.0 False
4296 Lividomycin A C29H55N5O18 15.0 23.0 761.78 -10.01 406.24 12.0 5.0 False
4297 Gentamicin C1a C19H39N5O7 8.0 12.0 449.55 -3.98 213.72 6.0 5.0 False
4298 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE C7H17NO7P 3.0 6.0 258.19 -1.71 129.93 8.0 4.0 True
4299 N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID C23H32BN3O5 4.0 5.0 441.34 1.34 111.13 8.0 4.0 True
4300 1,6-DI-O-PHOSPHONO-D-MANNITOL C6H16O12P2 8.0 8.0 342.13 -3.35 214.44 9.0 5.0 False
4301 Citraconic acid C5H6O4 2.0 2.0 130.1 0.1 74.6 2.0 5.0 True
4302 MONOGALACTOSYL-DIACYLGLYCEROL C38H72O10 4.0 10.0 688.98 7.05 151.98 32.0 4.0 False
4303 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE C37H59N7O20 13.0 18.0 921.91 -6.14 419.36 24.0 4.0 False
4304 (S)-mandelonitrile C8H7NO 1.0 2.0 133.15 1.24 44.02 1.0 5.0 True
4305 Motuporin C40H57N5O10 6.0 8.0 767.92 2.58 220.54 10.0 4.0 False
4306 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE C28H29N7O 2.0 7.0 479.59 4.28 86.28 7.0 4.0 True
4307 Moxalactam (hydrolyzed) C18H18N2O10 5.0 8.0 422.35 -0.46 192.05 8.0 4.0 False
4308 Myxothiazol C25H33N3O3S2 1.0 7.0 487.69 5.82 87.33 12.0 5.0 False
4309 (2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid C13H14N2O4S2 2.0 6.0 326.4 0.96 95.83 6.0 4.0 True
4310 Nimesulide C13H12N2O5S 1.0 5.0 308.32 2.76 98.54 5.0 4.0 True
4311 Lawsone C10H6O3 1.0 3.0 174.15 1.51 54.37 0.0 4.0 True
4312 2-Hydroxyquinoline C9H7NO 1.0 1.0 145.16 1.53 32.86 0.0 5.0 True
4313 (10E,12Z)-octadecadienoic acid C18H32O2 1.0 1.0 280.45 5.88 37.3 14.0 5.0 False
4314 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID C18H30O2 1.0 1.0 278.44 5.66 37.3 13.0 5.0 False
4315 OXIMINOARYLSULFONAMIDE C34H46N6O6S2 3.0 9.0 698.91 3.96 155.74 16.0 4.0 False
4316 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE C6H9O2S2 0.0 4.0 177.27 0.77 34.14 5.0 4.0 True
4317 OREGON GREEN 488 CARBOXYLATE C21H10F2O7 3.0 5.0 412.3 3.95 125.04 3.0 4.0 True
4318 Purvalanol A C19H25ClN6O 3.0 7.0 388.9 4.23 87.89 7.0 5.0 True
4319 Phosphatidyl ethanol C39H73O9P 2.0 8.0 716.98 10.86 128.59 37.0 4.0 False
4320 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE C13H16N3O8P 5.0 7.0 373.26 -1.03 166.99 4.0 5.0 False
4321 GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE C12H16N5O8P 5.0 10.0 389.26 -2.12 195.04 4.0 4.0 False
4322 PROPYL-1-PHOSPHATE C3H6O4P 0.0 4.0 137.05 -0.16 66.43 4.0 4.0 True
4323 2-[(3,5-Dichloro-4-trioxidanylphenyl)amino]benzoic acid C13H9Cl2NO5 3.0 5.0 330.12 4.22 88.02 5.0 5.0 True
4324 GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE C11H14N5O8P 5.0 10.0 375.23 -2.16 195.04 3.0 4.0 False
4325 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) C26H33N7O5S 7.0 6.0 555.66 0.37 213.12 14.0 4.0 False
4326 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) C22H22N4O2 2.0 4.0 374.44 2.95 83.98 6.0 4.0 True
4327 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) C22H20F2N4O2 2.0 4.0 410.42 3.23 83.98 6.0 4.0 True
4328 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] C18H16N6O2 2.0 6.0 348.37 1.13 109.76 6.0 4.0 True
4329 N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE C13H19N2O9P 6.0 7.0 378.27 0.11 186.51 10.0 5.0 False
4330 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM C16H21N2O2S 1.0 2.0 305.42 1.79 64.04 4.0 4.0 True
4331 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE C26H29N3O 1.0 3.0 399.54 4.35 59.22 6.0 4.0 True
4332 N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE C14H21N2O9P 6.0 7.0 392.3 0.5 186.51 10.0 5.0 False
4333 N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID C20H33N5O5S2 6.0 7.0 487.65 -0.1 174.47 14.0 4.0 False
4334 Pyrithiamine Pyrophosphate C14H21N4O7P2 4.0 7.0 419.29 0.78 168.97 8.0 4.0 False
4335 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE C12H7N3O2S 1.0 5.0 257.27 1.95 71.95 1.0 4.0 True
4336 O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL C19H25N5O2 2.0 7.0 355.44 3.17 85.09 8.0 5.0 True
4337 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE C23H35N7O5 4.0 6.0 489.58 0.9 186.05 12.0 4.0 False
4338 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE C23H38N6O4S 4.0 5.0 494.66 0.68 159.98 13.0 4.0 False
4339 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE C13H22O7 1.0 7.0 290.31 0.57 99.13 8.0 4.0 True
4340 Reidispongiolide A C54H87NO13 0.0 13.0 958.28 8.59 154.59 19.0 4.0 False
4341 Reidispongiolide C C52H84O14 1.0 13.0 933.23 8.46 171.58 18.0 4.0 False
4342 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol C20H28N6O 2.0 7.0 368.49 3.23 79.1 8.0 5.0 True
4343 (R)-4-Nitrostyrene oxide C8H7NO3 0.0 3.0 165.15 1.67 55.67 2.0 4.0 True
4344 SC45647 C18H26N4O2 6.0 6.0 330.43 1.09 102.57 9.0 5.0 False
4345 ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE C10H13NO4S2 1.0 5.0 275.35 2.12 75.96 5.0 4.0 True
4346 Sulfatide C48H93NO12S 7.0 11.0 908.33 9.31 212.31 43.0 4.0 False
4347 5-hydroxyvaleric acid C5H10O3 2.0 2.0 118.13 0.23 57.53 4.0 5.0 True
4348 (S)-4-Nitrostyrene oxide C8H7NO3 0.0 3.0 165.15 1.67 55.67 2.0 4.0 True
4349 Sphinxolide B C53H85NO14 2.0 14.0 960.26 6.91 185.82 18.0 4.0 False
4350 (R)-1-phenylethanol C8H10O 1.0 1.0 122.17 1.74 20.23 1.0 5.0 True
4351 Streptolydigin C32H44N2O9 3.0 9.0 600.71 2.46 147.16 7.0 4.0 False
4352 Suramin C51H40N6O23S6 12.0 17.0 1297.3 6.74 483.75 16.0 4.0 False
4353 Tanaproget C16H15N3OS 1.0 4.0 297.38 3.53 49.98 1.0 4.0 True
4354 Tagetitoxin C11H17N2O11PS 6.0 10.0 416.3 -3.13 228.93 5.0 4.0 False
4355 5-methyltetrahydrofolic acid C20H25N7O6 7.0 9.0 459.46 -0.26 202.77 9.0 4.0 False
4356 2,5-bis-O-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-D-glucitol C20H22N4O4 4.0 6.0 382.42 1.25 136.66 6.0 5.0 True
4357 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL C20H22N4O4 4.0 6.0 382.42 1.25 136.66 6.0 5.0 True
4358 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL C20H22N4O4 4.0 6.0 382.42 1.25 136.66 6.0 5.0 True
4359 1,4:3,6-Dianhydro-2-O-(3-carbamimidoylphenyl)-5-O-(4-carbamimidoylphenyl)-D-glucitol C20H22N4O4 4.0 6.0 382.42 1.25 136.66 6.0 5.0 True
4360 Bifonazole C22H18N2 0.0 2.0 310.4 5.19 17.82 4.0 5.0 False
4361 Thenoyltrifluoroacetone C8H5F3O2S 0.0 3.0 222.19 2.45 34.14 3.0 4.0 True
4362 Inecalcitol C26H40O3 3.0 3.0 400.6 4.76 60.69 3.0 4.0 True
4363 Triazolopyridine C18H15FN4O 0.0 5.0 322.34 4.31 56.22 3.0 5.0 True
4364 THIO-ATPA C10H16N2O3S 2.0 4.0 244.32 -0.25 100.89 3.0 5.0 True
4365 6-Hydroxy-5-undecyl-4,7-benzothiazoledione C18H25NO3S 1.0 5.0 335.47 5.26 67.26 10.0 4.0 False
4366 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID C10H11N3O3S 2.0 4.0 253.28 1.3 84.22 3.0 4.0 True
4367 cis-Vaccenic acid C18H34O2 1.0 1.0 282.47 6.11 37.3 15.0 5.0 False
4368 D-Erythro-2,3-diaminobutyric acid C4H10N2O2 3.0 3.0 118.14 -1.25 89.34 2.0 5.0 True
4369 Verdoheme C30H27FeN4O3 1.0 5.0 547.42 4.11 64.33 5.0 5.0 False
4370 (2S)-2,3-Diaminobutanoic acid C4H10N2O2 3.0 3.0 118.14 -1.25 89.34 2.0 5.0 True
4371 Virginiamycin S1 C43H49N7O10 4.0 11.0 823.9 1.2 224.72 6.0 4.0 False
4372 (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE C14H15BrClNO6 5.0 6.0 408.63 0.76 115.17 3.0 5.0 True
4373 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE C17H23NO11S 6.0 12.0 449.43 -2.05 192.21 6.0 5.0 False
4374 Neamine C12H26N4O6 8.0 10.0 322.36 -5.12 203.46 3.0 5.0 False
4375 SALOPHEN-10-PROPIONATE IRON CHELATE C23H18FeN2O4 1.0 5.0 442.25 3.35 108.14 7.0 5.0 True
4376 Salophen-10-carboxylate iron chelate C21H14FeN2O4 1.0 5.0 414.2 3.03 108.14 5.0 5.0 True
4377 Salophen iron chelate C20H14FeN2O2 0.0 4.0 370.19 3.33 70.84 4.0 5.0 True
4378 Benoxaprofen C16H12ClNO3 1.0 3.0 301.73 4.34 63.33 3.0 5.0 True
4379 Bithionol C12H6Cl4O2S 2.0 3.0 356.06 5.86 40.46 2.0 5.0 False
4380 Bunamiodyl C15H16I3NO3 2.0 2.0 639.01 5.12 66.4 6.0 4.0 False
4381 Clioquinol C9H5ClINO 1.0 2.0 305.5 3.2 33.12 0.0 5.0 True
4382 Dantron C14H8O4 2.0 4.0 240.21 1.87 74.6 0.0 4.0 True
4383 Metamizole C13H17N3O4S 1.0 6.0 311.36 0.77 84.54 4.0 4.0 True
4384 Iproniazid C9H13N3O 2.0 3.0 179.22 0.72 54.02 3.0 4.0 True
4385 Methapyrilene C14H19N3S 0.0 4.0 261.39 2.71 19.37 6.0 5.0 True
4386 Nialamide C16H18N4O2 3.0 4.0 298.35 1.02 83.12 7.0 4.0 True
4387 Nomifensine C16H18N2 1.0 2.0 238.33 2.85 29.26 1.0 5.0 True
4388 Oxeladin C20H33NO3 0.0 4.0 335.49 3.65 38.77 12.0 4.0 False
4389 Oxyphenisatin C20H15NO3 3.0 3.0 317.34 3.38 69.56 2.0 4.0 True
4390 Phenolphthalein C20H14O4 2.0 4.0 318.33 3.56 66.76 2.0 4.0 True
4391 Prenylamine C24H27N 1.0 1.0 329.49 5.43 12.03 8.0 5.0 False
4392 Thenalidine C17H22N2S 0.0 3.0 286.44 3.85 6.48 4.0 5.0 True
4393 Urethane C3H7NO2 1.0 2.0 89.09 0.1 52.32 1.0 5.0 True
4394 Zomepirac C15H14ClNO3 1.0 3.0 291.73 2.85 59.3 4.0 4.0 True
4395 Lysergic acid diethylamide C20H25N3O 1.0 2.0 323.44 2.91 39.34 3.0 4.0 True
4396 Buformin C6H15N5 3.0 1.0 157.22 -0.63 102.78 3.0 5.0 True
4397 Tienilic acid C13H8Cl2O4S 1.0 4.0 331.18 3.75 63.6 5.0 4.0 True
4398 Zimelidine C16H17BrN2 0.0 2.0 317.23 3.84 16.13 4.0 5.0 True
4399 Methaqualone C16H14N2O 0.0 3.0 250.3 3.0 34.89 1.0 5.0 True
4400 Rapacuronium C37H61N2O4 0.0 5.0 597.91 6.91 55.84 7.0 4.0 False
4401 Maraviroc C29H41F2N5O 1.0 5.0 513.68 5.95 63.05 8.0 4.0 False
4402 Amineptine C22H27NO2 2.0 2.0 337.46 4.5 49.33 8.0 4.0 True
4403 Clofedanol C17H20ClNO 1.0 2.0 289.81 3.53 23.47 5.0 5.0 True
4404 Cyclandelate C17H24O3 1.0 3.0 276.38 3.48 46.53 3.0 4.0 True
4405 Cyproterone acetate C24H29ClO4 0.0 4.0 416.95 4.61 60.44 2.0 5.0 True
4406 Debrisoquine C10H13N3 2.0 1.0 175.24 0.94 53.11 0.0 4.0 True
4407 Flunarizine C26H26F2N2 0.0 2.0 404.5 5.39 6.48 6.0 5.0 False
4408 Fluspirilene C29H31F2N3O 1.0 3.0 475.58 5.31 35.58 7.0 5.0 False
4409 Mepenzolate C21H26NO3 1.0 3.0 340.44 2.7 46.53 4.0 4.0 True
4410 Tetrabenazine C19H27NO3 0.0 4.0 317.43 3.24 38.77 4.0 4.0 True
4411 Ixabepilone C27H42N2O5S 3.0 7.0 506.71 4.05 112.05 2.0 4.0 False
4412 Celiprolol C20H33N3O4 3.0 5.0 379.5 2.89 90.9 9.0 4.0 True
4413 Roxadustat C19H16N2O5 3.0 5.0 352.35 2.86 108.75 5.0 4.0 True
4414 Cediranib C25H27FN4O3 1.0 6.0 450.51 5.22 72.5 8.0 5.0 False
4415 Posizolid C21H21F2N3O7 2.0 8.0 465.41 1.33 125.57 7.0 4.0 True
4416 Biricodar C34H41N3O7 0.0 9.0 603.72 5.02 117.15 15.0 4.0 False
4417 Implitapide C35H37N3O2 2.0 4.0 531.7 6.98 67.15 8.0 4.0 False
4418 Binodenoson C17H25N7O4 5.0 11.0 391.43 -0.0 163.93 5.0 5.0 False
4419 Febuxostat C16H16N2O3S 1.0 5.0 316.38 3.72 83.21 5.0 5.0 True
4420 Dronedarone C31H44N2O5S 1.0 6.0 556.77 7.05 88.85 18.0 4.0 False
4421 Dexloxiglumide C21H30Cl2N2O5 2.0 4.0 461.39 4.01 95.94 14.0 4.0 False
4422 Brasofensine C16H20Cl2N2O 0.0 3.0 327.25 4.19 24.83 3.0 5.0 True
4423 Tirapazamine C7H6N4O2 1.0 4.0 178.15 -0.92 92.79 0.0 5.0 True
4424 Zanapezil C25H32N2O 1.0 3.0 376.54 5.31 32.34 6.0 5.0 False
4425 Isatoribine C10H12N4O6S 5.0 10.0 316.3 -2.66 163.69 2.0 4.0 False
4426 Nebivolol C22H25F2NO4 3.0 5.0 405.44 2.36 70.95 6.0 5.0 True
4427 Merimepodib C23H24N4O6 3.0 7.0 452.47 4.01 123.95 7.0 4.0 True
4428 Lefradafiban C23H25N3O6 3.0 7.0 439.47 2.48 126.81 7.0 3.0 True
4429 Huperzine A C15H18N2O 2.0 2.0 242.32 2.0 58.88 0.0 4.0 True
4430 Omacetaxine mepesuccinate C29H39NO9 2.0 10.0 545.63 2.58 123.99 9.0 4.0 False
4431 Halofuginone C16H17BrClN3O3 2.0 6.0 414.69 1.88 84.22 4.0 4.0 True
4432 Lintitript C20H14ClN3O3S 2.0 5.0 411.87 4.76 84.22 5.0 4.0 True
4433 Nilotinib C28H22F3N7O 2.0 7.0 529.53 6.36 97.62 6.0 4.0 False
4434 Olcegepant C38H47Br2N9O5 5.0 8.0 869.66 4.41 176.47 12.0 4.0 False
4435 Oleoyl-estrone C36H54O3 0.0 3.0 534.83 10.05 43.37 16.0 4.0 False
4436 Lorcaserin C11H14ClN 1.0 1.0 195.69 2.59 12.03 0.0 5.0 True
4437 Osanetant C35H41Cl2N3O2 0.0 3.0 606.64 7.42 43.86 8.0 4.0 False
4438 Piboserod C22H31N3O2 1.0 4.0 369.51 3.67 46.5 6.0 4.0 True
4439 Picoplatin C6H10Cl2N2Pt 1.0 2.0 376.14 -4.44 47.89 0.0 5.0 True
4440 Pralnacasan C26H29N5O7 2.0 8.0 523.55 0.66 147.24 6.0 4.0 False
4441 Vildagliptin C17H25N3O2 2.0 4.0 303.41 1.17 76.36 3.0 4.0 True
4442 Voacamine C43H52N4O5 2.0 7.0 704.91 6.49 99.89 5.0 4.0 False
4443 Voglibose C10H21NO7 8.0 8.0 267.28 -4.49 153.64 5.0 5.0 False
4444 Vatalanib C20H15ClN4 1.0 4.0 346.82 5.01 50.7 4.0 5.0 False
4445 Enoximone C12H12N2O2S 2.0 3.0 248.31 1.96 65.72 3.0 4.0 True
4446 Elacridar C34H33N3O5 2.0 6.0 563.65 5.56 92.89 8.0 4.0 False
4447 Edotecarin C29H28N4O11 10.0 13.0 608.56 -0.73 241.2 6.0 4.0 False
4448 Darusentan C22H22N2O6 1.0 7.0 410.43 2.92 100.0 9.0 5.0 True
4449 Dapoxetine C21H23NO 0.0 2.0 305.42 4.91 12.47 6.0 5.0 True
4450 Cilansetron C20H21N3O 0.0 4.0 319.41 3.54 39.82 2.0 5.0 True
4451 Calanolide A C22H26O5 1.0 5.0 370.45 4.38 68.9 2.0 4.0 True
4452 Brecanavir C33H41N3O10S2 2.0 12.0 703.84 3.87 154.98 14.0 4.0 False
4453 Bifeprunox C24H23N3O2 1.0 4.0 385.47 4.11 52.48 4.0 5.0 True
4454 Bicifadine C12H15N 1.0 1.0 173.26 1.86 12.03 1.0 5.0 True
4455 Bepotastine C21H25ClN2O3 1.0 4.0 388.9 4.17 62.66 8.0 4.0 True
4456 Becocalcidiol C23H36O2 2.0 2.0 344.54 5.17 40.46 3.0 5.0 False
4457 Phenserine C20H23N3O2 1.0 4.0 337.42 3.67 44.81 2.0 4.0 True
4458 Vapreotide C57H70N12O9S2 13.0 13.0 1131.4 2.01 350.64 18.0 4.0 False
4459 Milnacipran C15H22N2O 1.0 2.0 246.35 1.77 46.33 5.0 4.0 True
4460 Ximelagatran C24H35N5O5 4.0 7.0 473.57 1.1 146.35 10.0 4.0 False
4461 Pagoclone C23H22ClN3O2 0.0 4.0 407.9 5.38 63.16 6.0 4.0 False
4462 Tesmilifene C19H25NO 0.0 2.0 283.42 4.0 12.47 8.0 5.0 True
4463 Flibanserin C20H21F3N4O 1.0 4.0 390.41 3.17 44.27 4.0 4.0 True
4464 Sitamaquine C21H33N3O 1.0 4.0 343.52 4.87 37.39 11.0 5.0 False
4465 Oxibendazole C12H15N3O3 2.0 4.0 249.27 2.53 76.24 4.0 4.0 True
4466 Oritavancin C86H97Cl3N10O26 20.0 28.0 1793.13 4.5 560.98 19.0 4.0 False
4467 Stannsoporfin C34H36Cl2N4O4Sn 2.0 4.0 754.3 0.53 128.58 8.0 5.0 False
4468 Idronoxil C15H12O3 2.0 3.0 240.26 3.03 49.69 1.0 5.0 True
4469 Renzapride C16H22ClN3O2 2.0 4.0 323.82 2.14 67.59 3.0 4.0 True
4470 Ceftobiprole C20H22N8O6S2 5.0 12.0 534.58 -1.44 203.44 6.0 4.0 False
4471 Clevidipine C21H23Cl2NO6 1.0 7.0 456.32 4.25 90.93 7.0 4.0 True
4472 Itopride C20H26N2O4 1.0 5.0 358.44 2.57 60.03 9.0 4.0 True
4473 Neramexane C11H23N 1.0 1.0 169.31 2.94 26.02 0.0 5.0 True
4474 Permethrin C21H20Cl2O3 0.0 3.0 391.29 6.11 35.53 6.0 4.0 False
4475 Afamelanotide C78H111N21O19 23.0 21.0 1646.87 -4.1 642.98 50.0 4.0 False
4476 Eritoran C66H126N2O19P2 7.0 15.0 1313.68 13.61 293.63 59.0 4.0 False
4477 Rifalazil C51H64N4O13 5.0 16.0 941.09 6.43 230.66 5.0 4.0 False
4478 Tagatose C6H12O6 5.0 6.0 180.16 -3.38 118.22 5.0 4.0 True
4479 Ospemifene C24H23ClO2 1.0 2.0 378.9 5.65 29.46 8.0 5.0 False
4480 Tamibarotene C22H25NO3 2.0 2.0 351.45 4.99 66.4 3.0 4.0 True
4481 Acadesine C9H14N4O5 5.0 8.0 258.23 -2.82 156.85 3.0 5.0 False
4482 Iloperidone C24H27FN2O4 0.0 6.0 426.49 4.83 64.8 8.0 5.0 True
4483 Altropane C18H21FINO2 0.0 3.0 429.27 3.88 29.54 4.0 4.0 True
4484 Lofexidine C11H12Cl2N2O 1.0 3.0 259.14 2.76 33.62 3.0 5.0 True
4485 Pirfenidone C12H11NO 0.0 2.0 185.23 2.15 22.0 1.0 4.0 True
4486 Ramoplanin C119H154ClN21O40 36.0 42.0 2554.1 -7.35 999.59 35.0 4.0 False
4487 Ezogabine C16H18FN3O2 3.0 4.0 303.34 3.59 76.38 5.0 4.0 True
4488 Tecadenoson C14H19N5O5 4.0 10.0 337.34 -1.36 134.78 4.0 5.0 True
4489 Azimilide C23H28ClN5O3 0.0 6.0 457.96 3.23 72.6 8.0 4.0 True
4490 Tipifarnib C27H22Cl2N4O 1.0 5.0 489.41 5.5 65.84 4.0 4.0 False
4491 Troxacitabine C8H11N3O4 2.0 7.0 213.19 -1.31 99.6 2.0 4.0 True
4492 Lucanthone C20H24N2OS 1.0 4.0 340.49 4.48 32.34 6.0 4.0 True
4493 Lesopitron C15H21ClN6 0.0 6.0 320.83 1.93 50.08 6.0 5.0 True
4494 Reglitazar C22H20N2O5 1.0 6.0 392.41 3.02 90.66 7.0 4.0 True
4495 Canfosfamide C26H40Cl4N5O10PS 5.0 9.0 787.48 1.7 225.74 25.0 4.0 False
4496 Rimiducid C78H98N4O20 2.0 20.0 1411.65 11.05 262.18 37.0 4.0 False
4497 Banoxantrone C22H28N4O6 4.0 8.0 444.49 1.85 144.78 8.0 4.0 False
4498 Plitidepsin C57H87N7O15 4.0 15.0 1110.36 2.52 284.74 15.0 4.0 False
4499 Lemuteporfin C44H48N4O10 4.0 12.0 792.89 5.42 203.02 13.0 4.0 False
4500 Talampanel C19H19N3O3 1.0 5.0 337.38 2.54 77.15 1.0 5.0 True
4501 Denufosol C18H27N5O21P4 9.0 21.0 773.32 -2.87 390.27 14.0 4.0 False
4502 Satraplatin C10H22Cl2N2O4Pt 2.0 6.0 500.28 -7.04 141.28 0.0 5.0 False
4503 Imexon C4H5N3O 1.0 2.0 111.1 -0.84 58.46 0.0 4.0 True
4504 Apadenoson C23H30N6O6 4.0 11.0 486.53 -0.12 174.71 5.0 3.0 False
4505 SGS-742 C7H18NO2P 2.0 2.0 179.2 1.41 63.32 6.0 4.0 True
4506 Ingenol mebutate C25H34O6 3.0 6.0 430.54 2.33 104.06 3.0 4.0 True
4507 Belinostat C15H14N2O4S 3.0 4.0 318.35 2.01 95.5 5.0 4.0 True
4508 Ataluren C15H9FN2O3 1.0 4.0 284.25 3.24 76.22 3.0 4.0 True
4509 Migalastat C6H13NO4 5.0 5.0 163.17 -2.97 92.95 1.0 5.0 True
4510 Besifovir dipivoxil C22H34N5O8P 1.0 13.0 527.52 3.24 166.98 11.0 4.0 False
4511 Amonafide C16H17N3O2 1.0 4.0 283.33 1.58 66.64 3.0 4.0 True
4512 Arimoclomol C14H20ClN3O3 1.0 5.0 313.79 1.08 72.0 6.0 5.0 True
4513 Lancovutide C89H125N23O25S3 25.0 29.0 2013.32 -9.22 760.09 19.0 4.0 False
4514 Ularitide C145H234N52O44S3 60.0 52.0 3505.99 -22.61 1593.12 82.0 4.0 False
4515 Eprotirome C18H17Br2NO5 3.0 4.0 487.14 5.25 95.86 6.0 4.0 False
4516 Anatibant C34H36Cl2N6O5S 4.0 7.0 711.67 5.11 167.57 12.0 4.0 False
4517 Indacaterol C24H28N2O3 4.0 4.0 392.5 3.15 85.35 6.0 4.0 True
4518 Obinepitide C185H288N54O55S2 66.0 58.0 4212.8 15.05 1900.21 131.0 4.0 False
4519 CX-717 C11H11N3O3 0.0 5.0 233.23 0.7 68.46 1.0 5.0 True
4520 Cannabinor C28H38O6 2.0 5.0 470.61 5.91 100.9 10.0 4.0 False
4521 MB-07803 C24H37N4O7PS 3.0 10.0 556.62 3.9 162.85 11.0 4.0 False
4522 Erdosteine C8H11NO4S2 2.0 5.0 249.31 -0.05 83.47 5.0 4.0 True
4523 Mitoquinone C37H44O4P 0.0 4.0 583.73 7.46 52.6 16.0 4.0 False
4524 TG-100801 C33H30ClN5O3 1.0 8.0 580.09 7.09 89.47 9.0 4.0 False
4525 Fenretinide C26H33NO2 2.0 2.0 391.56 6.86 49.33 6.0 4.0 False
4526 Ganaxolone C22H36O2 1.0 2.0 332.53 4.99 37.3 1.0 5.0 True
4527 Tetrathiomolybdate MoS4 0.0 4.0 224.21 1.29 0.0 0.0 4.0 True
4528 Cimicoxib C16H13ClFN3O3S 1.0 5.0 381.82 2.99 87.21 4.0 4.0 True
4529 Prinomastat C18H21N3O5S2 2.0 7.0 423.52 2.26 108.83 5.0 4.0 True
4530 Rupintrivir C31H39FN4O7 3.0 8.0 598.67 2.82 156.7 15.0 4.0 False
4531 AN-9 C10H18O4 0.0 4.0 202.25 1.88 52.6 4.0 4.0 True
4532 Asimadoline C27H30N2O2 1.0 3.0 414.55 4.08 43.78 7.0 4.0 True
4533 Pleconaril C18H18F3N3O3 0.0 6.0 381.35 4.68 74.18 6.0 5.0 True
4534 16-Bromoepiandrosterone C19H29BrO2 1.0 2.0 369.34 4.33 37.3 0.0 4.0 True
4535 Trabectedin C39H43N3O11S 4.0 15.0 761.85 3.41 168.72 3.0 4.0 False
4536 Thymectacin C21H25BrN3O9P 3.0 10.0 574.32 1.91 158.18 10.0 4.0 False
4537 Rilapladib C40H38F5N3O3S 0.0 6.0 735.82 8.4 54.78 12.0 4.0 False
4538 Gemcabene C16H30O5 2.0 3.0 302.41 3.57 83.83 12.0 5.0 False
4539 Aminocandin C56H79N9O14 13.0 16.0 1102.3 -1.07 354.78 19.0 4.0 False
4540 Elsamitrucin C33H35NO13 5.0 14.0 653.64 1.73 213.51 5.0 4.0 False
4541 Tanespimycin C31H43N3O8 5.0 9.0 585.7 3.79 170.76 6.0 4.0 False
4542 Lobeline C22H27NO2 1.0 3.0 337.46 4.24 40.54 6.0 4.0 True
4543 OXI-4503 C18H22O12P2 4.0 8.0 492.31 2.83 170.44 10.0 5.0 False
4544 NGX267 C10H18N2OS 1.0 3.0 214.33 1.05 32.34 1.0 5.0 True
4545 Pretomanid C14H12F3N3O5 0.0 7.0 359.26 2.67 88.65 5.0 4.0 True
4546 CR665 C36H49N9O4 8.0 7.0 671.85 1.42 217.21 20.0 4.0 False
4547 Vintafolide C86H109N21O26S2 23.0 32.0 1917.07 -1.58 721.74 41.0 4.0 False
4548 AT9283 C19H23N7O2 4.0 5.0 381.44 2.27 114.45 5.0 5.0 True
4549 E-2012 C25H26FN3O2 0.0 4.0 419.5 5.1 47.36 5.0 5.0 False
4550 Olesoxime C27H45NO 1.0 2.0 399.66 7.86 32.59 5.0 5.0 False
4551 SQ-109 C22H38N2 2.0 2.0 330.56 4.68 24.06 9.0 5.0 True
4552 Elafibranor C22H24O4S 1.0 4.0 384.5 5.16 63.6 7.0 4.0 False
4553 KD3010 C30H33F3N2O8S2 2.0 7.0 670.73 4.91 141.52 6.0 4.0 False
4554 Sofalcone C27H30O6 1.0 5.0 450.53 5.74 82.06 12.0 4.0 False
4555 HE3286 C21H30O3 3.0 3.0 330.47 2.65 60.69 0.0 4.0 True
4556 Crisaborole C14H10BNO3 1.0 4.0 251.05 1.57 62.48 2.0 5.0 True
4557 Alisertib C27H20ClFN4O4 2.0 7.0 518.93 5.75 105.93 6.0 5.0 False
4558 Pracinostat C20H30N4O2 2.0 5.0 358.49 3.24 70.39 10.0 4.0 False
4559 Beraprost C24H30O5 3.0 4.0 398.5 3.29 86.99 8.0 4.0 True
4560 Tetrodotoxin C11H17N3O8 8.0 10.0 319.27 -8.07 194.69 1.0 5.0 False
4561 LGD2941 C17H16F6N2O2 2.0 3.0 394.32 3.83 56.33 2.0 4.0 True
4562 Cobimetinib C21H21F3IN3O2 3.0 4.0 531.32 3.78 64.6 4.0 4.0 False
4563 Silver sulfadiazine C10H9AgN4O2S 1.0 5.0 357.14 1.45 100.04 3.0 4.0 True
4564 Methsuximide C12H13NO2 0.0 2.0 203.24 1.33 37.38 1.0 4.0 True
4565 Fenoxaprop-ethyl C18H16ClNO5 0.0 6.0 361.78 4.6 70.79 6.0 4.0 True
4566 Telapristone acetate C31H39NO5 0.0 6.0 505.66 5.17 72.91 6.0 4.0 False
4567 Ronacaleret C25H31F2NO4 3.0 4.0 447.52 3.9 78.79 11.0 5.0 False
4568 Gallium nitrate GaN3O9 0.0 9.0 255.74 -1.1 198.6 0.0 5.0 False
4569 Oxypurinol C5H4N4O2 3.0 3.0 152.11 -1.06 94.4 0.0 4.0 True
4570 Caprospinol C33H52O4 0.0 4.0 512.78 7.85 44.76 5.0 4.0 False
4571 Ecabet C20H28O5S 2.0 3.0 380.51 4.15 91.67 3.0 4.0 True
4572 Ibudilast C14H18N2O 0.0 3.0 230.31 3.3 34.37 3.0 4.0 True
4573 Rotigotine C19H25NOS 1.0 3.0 315.48 4.27 23.47 6.0 5.0 True
4574 Samarium (153Sm) lexidronam C6H17N2O12P4Sm 5.0 9.0 586.02 -3.76 245.09 11.0 4.0 False
4575 CA4P C18H22O6 2.0 6.0 334.37 2.7 77.38 7.0 5.0 True
4576 Anecortave acetate C23H30O5 1.0 5.0 386.49 3.3 80.67 3.0 4.0 True
4577 Tarenflurbil C15H13FO2 1.0 1.0 244.26 3.68 37.3 3.0 5.0 True
4578 Vandetanib C22H24BrFN4O2 1.0 6.0 475.36 5.0 59.51 6.0 5.0 False
4579 Eldecalcitol C30H50O5 4.0 5.0 490.73 5.08 90.15 10.0 5.0 False
4580 Motexafin lutetium C52H72LuN5O14 2.0 18.0 1166.14 4.13 260.22 28.0 5.0 False
4581 Paclitaxel docosahexaenoic acid C69H81NO15 3.0 15.0 1164.4 10.76 227.36 25.0 4.0 False
4582 Tetomilast C19H18N2O4S 1.0 6.0 370.43 4.37 81.54 7.0 5.0 True
4583 Pimavanserin C25H34FN3O2 1.0 3.0 427.56 4.67 44.81 8.0 4.0 True
4584 Ranirestat C17H11BrFN3O4 1.0 5.0 420.19 1.31 88.48 2.0 4.0 True
4585 MN-305 C19H22ClNO5 1.0 6.0 379.84 3.04 58.18 7.0 5.0 True
4586 ATL-2502 C28H31NaO9S 2.0 9.0 566.6 -0.67 158.1 5.0 4.0 False
4587 Arundic acid C11H22O2 1.0 1.0 186.29 3.46 37.3 8.0 5.0 True
4588 Dexlansoprazole C16H14F3N3O2S 1.0 4.0 369.37 3.52 67.87 5.0 4.0 True
4589 Chlorfenson C12H8Cl2O3S 0.0 3.0 303.17 3.76 43.37 3.0 4.0 True
4590 DOTMP HO-166 C12H30HoN4O12P4 6.0 10.0 712.22 -3.52 248.74 8.0 4.0 False
4591 Histamine C5H9N3 2.0 2.0 111.15 -0.09 54.7 2.0 5.0 True
4592 Iodine I2 0.0 0.0 253.81 1.77 0.0 0.0 12.0 True
4593 Pimagedine CH6N4 4.0 2.0 74.09 -1.66 87.92 0.0 5.0 True
4594 Tetrachlorodecaoxide Cl4H2O11 0.0 10.0 319.82 -10.27 250.12 0.0 5.0 False
4595 Amibegron C22H26ClNO4 2.0 5.0 403.91 3.46 67.79 8.0 4.0 True
4596 C31G C30H64N2O3 0.0 3.0 500.85 7.22 63.19 24.0 5.0 False
4597 Succinobucol C35H52O5S2 2.0 6.0 616.93 9.97 83.83 8.0 4.0 False
4598 CEP-1347 C33H33N3O5S2 1.0 9.0 615.78 6.98 83.72 8.0 4.0 False
4599 TBC-3711 C20H21N3O5S2 2.0 7.0 447.54 4.23 118.37 6.0 4.0 True
4600 Emricasan C26H27F4N3O7 4.0 6.0 569.51 2.59 150.9 10.0 4.0 False
4601 NCX 701 C12H14N2O6 1.0 6.0 282.25 1.54 107.77 7.0 4.0 True
4602 NCX 1022 C29H35NO9 2.0 9.0 541.6 3.35 153.27 7.0 4.0 False
4603 Talmapimod C27H30ClFN4O3 0.0 5.0 513.01 3.98 65.86 5.0 4.0 False
4604 Pipendoxifene C29H32N2O3 2.0 5.0 456.59 5.94 57.86 7.0 5.0 False
4605 Cardarine C21H18F3NO3S2 1.0 5.0 453.51 6.2 59.42 7.0 5.0 False
4606 ADX-10061 C19H20N2O4 1.0 5.0 340.38 2.86 75.84 2.0 5.0 True
4607 Gallium maltolate C18H15GaO9 0.0 9.0 445.03 -0.32 159.81 0.0 4.0 False
4608 CP-122721 C20H23F3N2O2 2.0 4.0 380.41 4.18 42.52 6.0 5.0 True
4609 OPC-14523 C23H28ClN3O2 0.0 4.0 413.95 3.84 36.02 6.0 4.0 True
4610 ORG-34517 C28H30O4 1.0 4.0 430.54 5.07 55.76 1.0 3.0 False
4611 Canertinib C24H25ClFN5O3 2.0 7.0 485.95 4.39 88.61 9.0 4.0 True
4612 Motexafin gadolinium C52H72GdN5O14 2.0 18.0 1148.42 4.13 260.22 28.0 5.0 False
4613 MLN-977 C16H19FN2O4 2.0 4.0 322.34 1.92 85.02 5.0 3.0 True
4614 ABT-510 C46H83N13O11 11.0 12.0 994.25 -2.4 358.05 30.0 4.0 False
4615 Etiprednol dicloacetate C24H30Cl2O6 1.0 6.0 485.4 3.91 89.9 4.0 4.0 True
4616 Iroxanadine C14H20N4O 1.0 5.0 260.34 1.22 49.75 3.0 5.0 True
4617 LJP 1082 C11H19N3O7S 6.0 7.0 337.35 -2.45 179.05 11.0 4.0 False
4618 PX-12 C7H12N2S2 1.0 3.0 188.32 2.95 28.68 4.0 5.0 True
4619 Smilagenin C27H44O3 1.0 3.0 416.65 5.79 38.69 0.0 5.0 False
4620 Paliroden C26H24F3N 0.0 1.0 407.48 6.7 3.24 5.0 5.0 False
4621 ETC-588 C42H82NO8P 0.0 8.0 760.09 11.17 111.19 39.0 4.0 False
4622 Pozanicline C11H16N2O 1.0 3.0 192.26 1.52 34.15 3.0 5.0 True
4623 Ezatiostat C27H35N3O6S 3.0 8.0 529.66 2.5 136.82 15.0 4.0 False
4624 OPC-28326 C26H38ClN3O3 1.0 3.0 476.06 4.03 84.15 7.0 4.0 True
4625 Chlorotoxin I-131 C26H31NO 0.0 2.0 373.54 5.95 12.47 9.0 5.0 False
4626 Tandutinib C31H42N6O4 1.0 8.0 562.72 5.03 92.29 10.0 4.0 False
4627 Palovarotene C27H30N2O2 1.0 3.0 414.55 6.15 55.12 5.0 5.0 False
4628 VX-702 C19H12F4N4O2 2.0 3.0 404.32 3.62 102.31 4.0 4.0 True
4629 Golotimod C16H19N3O5 5.0 4.0 333.34 0.47 145.51 8.0 4.0 False
4630 WX-UK1 C32H48ClN5O5S 3.0 6.0 650.29 4.95 145.89 11.0 4.0 False
4631 Pradefovir mesylate C18H23ClN5O7PS 2.0 11.0 519.9 2.91 168.75 6.0 4.0 False
4632 CZEN 002 C77H109N21O19S 23.0 22.0 1664.91 -4.54 642.98 50.0 4.0 False
4633 7-ethyl-10-hydroxycamptothecin C22H20N2O5 2.0 7.0 392.41 2.35 101.65 2.0 4.0 True
4634 Picolinic acid C6H5NO2 1.0 2.0 123.11 0.78 50.19 1.0 4.0 True
4635 AMG-131 C21H12Cl4N2O3S 1.0 4.0 514.22 7.44 68.29 5.0 4.0 False
4636 ATN-161 C23H35N9O8S 9.0 10.0 597.66 -4.81 271.8 15.0 4.0 False
4637 Epicept NP-1 C10H15N3O2 2.0 4.0 209.25 1.66 81.19 5.0 5.0 True
4638 Elacytarabine C27H45N3O6 3.0 9.0 507.67 4.03 136.9 18.0 4.0 False
4639 PG-530742 C24H27N3O7S 3.0 7.0 501.56 1.4 134.27 9.0 3.0 False
4640 KW-7158 C16H12F3NO5S2 2.0 6.0 419.4 2.52 100.54 2.0 4.0 True
4641 AMD-070 C21H27N5 2.0 4.0 349.48 3.58 70.83 7.0 5.0 True
4642 Piclidenoson C18H19IN6O4 4.0 9.0 510.29 0.41 134.42 5.0 4.0 False
4643 Atiprimod C22H44N2 0.0 2.0 336.61 5.57 6.48 10.0 5.0 False
4644 Cobiprostone C21H34F2O5 2.0 4.0 404.49 4.56 83.83 11.0 4.0 False
4645 Managlinat dialanetil C21H33N4O6PS 3.0 9.0 500.56 3.08 145.78 12.0 4.0 False
4646 Budiodarone C27H31I2NO5 0.0 6.0 703.36 6.48 68.98 12.0 4.0 False
4647 Mimopezil C23H23ClN2O3 2.0 4.0 410.9 4.53 74.68 3.0 4.0 True
4648 Telaprevir C36H53N7O6 4.0 8.0 679.86 2.45 179.56 13.0 4.0 False
4649 Pelitinib C24H23ClFN5O2 2.0 6.0 467.93 5.1 90.28 8.0 4.0 False
4650 alpha-Pyrrolidinononanophenone C19H29NO 0.0 2.0 287.45 4.69 20.31 9.0 4.0 True
4651 BMS-488043 C22H22N4O5 1.0 6.0 422.44 1.75 104.83 5.0 4.0 True
4652 Alanosine C3H7N3O4 3.0 5.0 149.11 -1.23 116.22 4.0 5.0 True
4653 Brivaracetam C11H20N2O2 1.0 2.0 212.29 0.9 63.4 5.0 4.0 True
4654 Naronapride C27H41ClN4O5 2.0 8.0 537.1 2.95 106.36 11.0 4.0 False
4655 SB-743921 C31H33ClN2O3 1.0 4.0 517.07 6.53 76.54 9.0 4.0 False
4656 INO-1001 C24H29N3O7S2 3.0 7.0 535.64 1.6 145.87 6.0 4.0 False
4657 TG100-115 C18H14N6O2 4.0 8.0 346.35 2.33 144.06 2.0 5.0 False
4658 Regrelor C22H25N6O8P 4.0 10.0 532.45 1.8 179.18 8.0 4.0 False
4659 Delcasertib C120H199N45O34S2 55.0 43.0 2880.33 3.43 1461.08 102.0 5.0 False
4660 Naluzotan C23H38N4O3S 2.0 5.0 450.65 3.05 81.75 10.0 4.0 False
4661 PBT-1033 C12H12Cl2N2O 1.0 3.0 271.15 3.31 36.36 2.0 5.0 True
4662 Motesanib C22H23N5O 3.0 5.0 373.46 4.04 78.94 5.0 4.0 True
4663 Verubulin C17H17N3O 0.0 4.0 279.34 3.71 38.25 3.0 5.0 True
4664 Facinicline C15H18N4O 2.0 3.0 270.34 1.39 61.02 2.0 4.0 True
4665 Bedoradrine C24H32N2O5 4.0 6.0 428.53 1.57 102.26 9.0 4.0 True
4666 Blarcamesine C19H23NO 0.0 2.0 281.4 3.53 12.47 4.0 5.0 True
4667 PRX-03140 C19H27N3O3S 2.0 6.0 377.51 2.96 74.57 6.0 4.0 True
4668 PRX-08066 C23H21ClFN5O4S 3.0 8.0 517.97 4.14 139.44 6.0 4.0 False
4669 MKC-1 C22H16N4O4 1.0 6.0 400.39 3.15 99.17 3.0 4.0 True
4670 Apilimod C23H26N6O2 1.0 8.0 418.5 3.08 84.76 8.0 5.0 True
4671 4'-Methylene-5,8,10-trideazaaminopterin C23H23N5O5 5.0 7.0 449.47 1.79 181.52 9.0 4.0 False
4672 Teverelix C74H100ClN15O14 15.0 16.0 1459.16 1.79 445.8 41.0 4.0 False
4673 CTCE-9908 C86H147N27O23 33.0 29.0 1927.29 -10.0 857.95 67.0 4.0 False
4674 Retaspimycin C31H45N3O8 6.0 9.0 587.71 4.16 172.6 6.0 4.0 False
4675 Sodium stibogluconate C12H35Na3O26Sb2 5.0 17.0 907.88 -25.71 552.58 8.0 5.0 False
4676 ALT-2074 C10H13NSe 1.0 1.0 226.18 0.81 12.03 0.0 5.0 True
4677 Glypromate C12H19N3O6 4.0 5.0 301.3 -1.63 150.03 7.0 4.0 False
4678 DDP-225 C17H20ClFN4OS 1.0 5.0 382.89 2.81 72.55 2.0 5.0 True
4679 KP-1461 C16H28N4O6 4.0 7.0 372.42 0.49 132.72 8.0 4.0 True
4680 Larazotide C32H55N9O10 9.0 10.0 725.85 -3.18 301.32 21.0 4.0 False
4681 OT-551 C13H23NO3 1.0 4.0 241.33 2.35 49.77 2.0 4.0 True
4682 IRX-5183 C22H22ClF2NO4 3.0 3.0 437.87 5.62 86.63 3.0 4.0 False
4683 Faropenem medoxomil C17H19NO8S 1.0 9.0 397.41 0.89 119.42 5.0 4.0 True
4684 D-JNKI-1 C164H285N65O41 64.0 52.0 3823.5 -21.74 1789.09 126.0 4.0 False
4685 Levoketoconazole C26H28Cl2N4O4 0.0 7.0 531.44 4.21 69.06 7.0 4.0 False
4686 Palifosfamide C4H11Cl2N2O2P 3.0 1.0 221.02 0.74 61.36 6.0 4.0 True
4687 Apremilast C22H24N2O7S 1.0 7.0 460.51 2.43 119.08 8.0 4.0 True
4688 SLx-4090 C31H25F3N2O4 1.0 4.0 546.55 7.19 67.87 5.0 4.0 False
4689 Sotirimod C14H17N5 1.0 5.0 255.32 2.53 69.62 2.0 5.0 True
4690 Iodofiltic acid I-123 C22H35IO2 1.0 1.0 454.43 7.24 37.3 15.0 5.0 False
4691 Sivifene C19H14N4O6 3.0 8.0 394.34 3.78 151.13 6.0 5.0 False
4692 NPS-2143 C24H25ClN2O2 2.0 4.0 408.93 4.72 65.28 8.0 5.0 True
4693 13-deoxydoxorubicin C27H31NO10 6.0 11.0 529.54 0.82 189.0 5.0 4.0 False
4694 GTS-21 C19H20N2O2 0.0 4.0 308.38 3.77 43.71 4.0 5.0 True
4695 Gantacurium C53H69ClN2O14 0.0 14.0 993.59 7.84 144.9 23.0 4.0 False
4696 LY-517717 C27H33N5O2 2.0 4.0 459.59 2.88 71.68 5.0 4.0 True
4697 Flovagatran C27H36BN3O7 4.0 7.0 525.41 1.44 137.43 13.0 4.0 False
4698 Elesclomol C19H20N4O2S2 2.0 4.0 400.53 2.05 64.68 4.0 3.0 True
4699 EVT 201 C17H17ClN6O2 0.0 7.0 372.82 2.22 80.29 3.0 4.0 True
4700 CGC-11047 C14H39Cl7N4 4.0 4.0 402.28 2.41 48.12 14.0 5.0 False
4701 alpha-Conotoxin VC 1.1 C71H103N23O25S4 25.0 29.0 1807.01 -9.59 774.06 23.0 4.0 False
4702 Strontium malonate C3H2O4Sr 0.0 4.0 189.66 -3.5 80.26 2.0 4.0 True
4703 Cefilavancin C87H95Cl3N16O28S2 21.0 35.0 1983.29 -0.97 676.21 24.0 4.0 False
4704 Varespladib methyl C22H22N2O5 1.0 6.0 394.43 2.47 100.62 8.0 4.0 True
4705 Vapitadine C17H20N4O 2.0 4.0 296.37 1.21 72.94 1.0 4.0 True
4706 Norclozapine C17H17ClN4 2.0 4.0 312.8 3.38 39.66 0.0 5.0 True
4707 Andrographolide C20H30O5 3.0 5.0 350.46 1.96 86.99 3.0 5.0 True
4708 Rabeximod C22H24ClN5O 1.0 5.0 409.92 3.69 63.05 5.0 4.0 True
4709 Oglufanide C16H19N3O5 5.0 4.0 333.34 0.47 145.51 8.0 4.0 False
4710 LGD-1550 C23H32O2 1.0 1.0 340.51 6.27 37.3 4.0 5.0 False
4711 Irofulven C15H18O3 2.0 3.0 246.31 1.67 57.53 1.0 4.0 True
4712 SR 140333 C37H45Cl3N2O2 0.0 2.0 656.14 5.23 29.54 9.0 4.0 False
4713 Perflubron C8BrF17 0.0 0.0 498.96 6.35 0.0 6.0 5.0 False
4714 Arylacenamide C23H35Cl2N 0.0 1.0 396.45 7.48 3.24 6.0 5.0 False
4715 Daglutril C31H38N2O6 2.0 5.0 534.65 4.3 113.01 11.0 4.0 False
4716 Alethine C10H22N4O2S2 4.0 6.0 294.45 -0.7 110.24 11.0 4.0 False
4717 Prasterone sulfate C19H28O5S 1.0 4.0 368.5 3.71 80.67 2.0 4.0 True
4718 NS-2359 C16H21Cl2NO 0.0 2.0 314.26 4.21 12.47 3.0 5.0 True
4719 Cositecan C25H28N2O4Si 1.0 6.0 448.6 3.96 81.42 4.0 4.0 True
4720 Muparfostat C18H33O49PS10 12.0 37.0 1385.06 -9.19 748.91 29.0 4.0 False
4721 Abiraterone C24H31NO 1.0 2.0 349.52 5.4 33.12 1.0 5.0 False
4722 GPI-1485 C12H19NO4 1.0 3.0 241.29 1.07 74.68 4.0 4.0 True
4723 Laromustine C6H14ClN3O5S2 1.0 5.0 307.78 -1.0 103.86 5.0 4.0 True
4724 CNS-5161 C16H18ClN3S2 1.0 3.0 351.93 4.87 41.62 4.0 5.0 True
4725 Trestolone C19H28O2 1.0 2.0 288.43 3.74 37.3 0.0 4.0 True
4726 PPI-1019 C36H54N6O5 6.0 6.0 650.87 2.23 171.52 19.0 4.0 False
4727 NS-3728 C16H9BrF6N6O 3.0 4.0 495.18 5.31 95.59 3.0 4.0 False
4728 OSI-7836 C9H14ClN3O5S 5.0 9.0 311.75 -1.67 133.99 2.0 4.0 True
4729 OPC-51803 C26H32ClN3O2 1.0 3.0 454.01 5.38 52.65 5.0 4.0 False
4730 Rivanicline C10H14N2 1.0 2.0 162.24 1.7 24.92 4.0 5.0 True
4731 Tasquinimod C20H17F3N2O4 1.0 5.0 406.36 3.55 71.77 3.0 4.0 True
4732 PPI-2458 C22H36N2O6 2.0 6.0 424.54 2.3 115.71 8.0 4.0 True
4733 Ciluprevir C40H50N6O8S 4.0 11.0 774.94 6.05 181.31 9.0 4.0 False
4734 Ethyl pyruvate C5H8O3 0.0 3.0 116.12 0.14 43.37 2.0 4.0 True
4735 UC-781 C17H18ClNO2S 1.0 3.0 335.86 5.37 34.4 5.0 4.0 False
4736 AEOL-10150 C48H56Cl9MnN12 0.0 6.0 1033.26 -7.89 89.22 12.0 5.0 False
4737 Sar9, Met (O2)11-Substance P C64H100N18O15S 15.0 18.0 1393.68 -4.48 541.98 42.0 4.0 False
4738 HCV-086 C20H21FN2O5S 2.0 5.0 420.46 3.76 97.64 6.0 4.0 True
4739 Seletracetam C10H14F2N2O2 1.0 2.0 232.23 0.88 63.4 4.0 5.0 True
4740 KOS-1584 C27H39NO5S 2.0 7.0 489.68 5.04 96.72 2.0 4.0 False
4741 TD-2749 C26H38N6O2 1.0 6.0 466.63 2.51 73.71 6.0 4.0 True
4742 OSI-930 C22H16F3N3O2S 2.0 5.0 443.45 6.06 63.25 6.0 4.0 False
4743 Dovitinib C21H21FN6O 3.0 5.0 392.44 2.54 94.04 2.0 5.0 True
4744 Denibulin C18H19N5O3S 4.0 6.0 385.45 3.18 122.13 5.0 4.0 True
4745 CVT-6883 C21H21F3N6O2 1.0 7.0 446.43 3.25 90.5 6.0 4.0 True
4746 Edonerpic C16H21NO2S 1.0 4.0 291.42 2.53 32.7 7.0 5.0 True
4747 MK-0354 C7H8N6 2.0 4.0 176.18 0.08 83.14 1.0 5.0 True
4748 Resatorvid C15H17ClFNO4S 1.0 4.0 361.82 3.26 72.47 5.0 4.0 True
4749 Varlitinib C22H19ClN6O2S 2.0 9.0 466.95 5.25 93.55 6.0 5.0 False
4750 EVT-101 C16H15Cl2F3N4 0.0 4.0 391.22 4.62 43.6 4.0 5.0 True
4751 ENMD-1198 C20H25NO2 1.0 2.0 311.43 3.82 52.32 2.0 5.0 True
4752 PPL-100 C33H44N4O6S 4.0 7.0 624.8 4.12 151.06 16.0 4.0 False
4753 Amitifadine C11H11Cl2N 1.0 1.0 228.12 2.85 12.03 1.0 5.0 True
4754 TAS-108 C39H55NO10 5.0 8.0 697.87 6.18 174.06 14.0 4.0 False
4755 PR-104 C14H20BrN4O12PS 3.0 11.0 579.28 0.52 228.75 14.0 4.0 False
4756 SNS-032 C17H24N4O2S2 2.0 7.0 380.54 3.66 80.05 5.0 4.0 True
4757 Inosine 5'-sulfate C10H12N4O8S 4.0 10.0 348.29 -2.44 176.86 4.0 4.0 False
4758 Transcrocetinate C20H24O4 2.0 2.0 328.41 4.61 74.6 8.0 5.0 True
4759 Bardoxolone methyl C32H43NO4 0.0 5.0 505.7 6.38 84.23 1.0 4.0 False
4760 RAF-265 C24H16F6N6O 2.0 6.0 518.42 6.93 80.65 5.0 5.0 False
4761 Obeticholic acid C26H44O4 3.0 3.0 420.63 5.11 77.76 5.0 5.0 False
4762 Plinabulin C19H20N4O2 3.0 3.0 336.39 0.74 94.4 2.0 4.0 True
4763 PRX-07034 C21H29Cl2N3O4S 2.0 7.0 490.45 3.77 79.9 7.0 4.0 True
4764 AMG-222 C32H39N9O3 2.0 8.0 597.72 1.92 151.21 8.0 4.0 False
4765 Aldoxorubicin C37H42N4O13 7.0 15.0 750.76 0.39 267.84 12.0 4.0 False
4766 Cariprazine C21H32Cl2N4O 1.0 3.0 427.42 4.34 38.82 5.0 4.0 True
4767 AV-412 C41H44ClFN6O7S2 4.0 10.0 851.42 7.15 182.13 7.0 3.0 False
4768 Filanesib C20H22F2N4O2S 1.0 5.0 420.49 3.88 71.16 6.0 4.0 True
4769 Trofinetide C13H21N3O6 4.0 5.0 315.33 -1.24 150.03 7.0 4.0 False
4770 AZD-8330 C16H17FIN3O4 3.0 6.0 461.23 1.83 92.59 6.0 4.0 True
4771 SNX-5422 C25H30F3N5O4 3.0 8.0 521.54 3.37 142.33 6.0 4.0 False
4772 Linsitinib C26H23N5O 2.0 6.0 421.5 4.82 89.33 3.0 5.0 True
4773 Lumateperone C24H28FN3O 0.0 4.0 393.51 3.92 26.79 5.0 4.0 True
4774 Linifanib C21H18FN5O 4.0 3.0 375.41 4.9 95.83 3.0 4.0 True
4775 PX-478 C13H20Cl4N2O3 2.0 3.0 394.13 2.77 86.38 8.0 5.0 True
4776 Tapinarof C17H18O2 2.0 2.0 254.33 4.39 40.46 3.0 5.0 True
4777 Friulimicin B C59H94N14O19 15.0 17.0 1303.48 -3.62 512.63 23.0 4.0 False
4778 Bradanicline C22H23N3O2 1.0 4.0 361.45 3.26 58.37 4.0 4.0 True
4779 Evofosfamide C9H16Br2N5O4P 2.0 6.0 449.04 1.92 111.32 10.0 4.0 False
4780 AIT-034 C15H20N6O3 2.0 6.0 332.36 -0.36 112.98 7.0 5.0 True
4781 3,4-Methylenedioxy-N-isopropylamphetamine C13H19NO2 1.0 3.0 221.3 2.34 30.49 4.0 5.0 True
4782 1alpha,24S-Dihydroxyvitamin D2 C28H44O3 3.0 3.0 428.66 5.73 60.69 5.0 5.0 False
4783 Cenobamate C10H10ClN5O2 1.0 6.0 267.68 1.16 95.92 4.0 4.0 True
4784 L-aminocarnityl-succinyl-leucyl-argininal-diethylacetal C27H53N7O7 6.0 8.0 587.76 -1.22 207.79 22.0 4.0 False
4785 Bisegliptin C18H26FN3O3 1.0 5.0 351.42 1.69 82.43 5.0 4.0 True
4786 Dimethylcurcumin C23H24O6 1.0 6.0 396.44 4.46 74.22 9.0 4.0 True
4787 SNS-314 C18H15ClN6OS2 3.0 7.0 430.95 5.1 91.83 6.0 4.0 False
4788 Tirbanibulin C26H29N3O3 1.0 5.0 431.54 3.32 63.69 9.0 5.0 True
4789 SUVN-502 C21H24BrN3O3S 0.0 6.0 478.41 3.4 54.78 5.0 4.0 True
4790 Aminoimidazole carboxamide C4H6N4O 3.0 3.0 126.12 -0.91 97.79 1.0 4.0 True
4791 Sertindole C24H26ClFN4O 1.0 3.0 440.95 4.63 40.51 5.0 5.0 True
4792 Spiramycin C43H74N2O14 4.0 16.0 843.07 2.33 195.38 11.0 4.0 False
4793 Sulfathiazole C9H9N3O2S2 2.0 5.0 255.32 1.53 85.08 3.0 4.0 True
4794 Mianserin C18H20N2 0.0 2.0 264.37 3.08 6.48 0.0 5.0 True
4795 Teicoplanin C88H97Cl2N9O33 24.0 33.0 1879.68 1.16 662.41 20.0 4.0 False
4796 Sulfadimethoxine C12H14N4O4S 2.0 7.0 310.34 0.88 116.43 5.0 4.0 True
4797 Acetylcysteine C5H9NO3S 3.0 3.0 163.2 -0.49 66.4 3.0 4.0 True
4798 Nylidrin C19H25NO2 3.0 3.0 299.41 3.43 52.49 7.0 5.0 True
4799 Pizotifen C19H21NS 0.0 2.0 295.45 4.37 3.24 0.0 5.0 True
4800 Pentaerythritol tetranitrate C5H8N4O12 0.0 12.0 316.13 -1.19 209.48 12.0 4.0 False
4801 Rimonabant C22H21Cl3N4O 1.0 4.0 463.8 5.94 50.16 4.0 4.0 False
4802 Tesofensine C17H23Cl2NO 0.0 2.0 328.28 4.6 12.47 4.0 5.0 True
4803 Istaroxime C21H32N2O3 1.0 5.0 360.5 3.11 81.75 3.0 4.0 True
4804 Rubitecan C20H15N3O6 1.0 8.0 393.36 1.99 124.56 2.0 4.0 True
4805 Garenoxacin C23H20F2N2O4 2.0 5.0 426.42 4.47 80.56 5.0 4.0 True
4806 Plevitrexed C26H25FN8O4 4.0 8.0 532.54 1.65 169.85 10.0 3.0 False
4807 Fosdevirine C20H17ClN3O3P 2.0 4.0 413.8 3.64 108.97 5.0 4.0 True
4808 Indibulin C22H16ClN3O2 1.0 4.0 389.84 4.56 63.99 5.0 4.0 True
4809 Noscapine C22H23NO7 0.0 8.0 413.43 2.88 75.69 4.0 4.0 True
4810 Romidepsin C24H36N4O6S2 4.0 8.0 540.71 1.43 142.7 2.0 4.0 False
4811 Glufosfamide C10H21Cl2N2O7P 6.0 7.0 383.17 -1.43 140.51 9.0 4.0 False
4812 Talotrexin C27H27N9O6 7.0 11.0 573.57 1.29 248.43 12.0 4.0 False
4813 Darinaparsin C12H22AsN3O6S 5.0 6.0 411.31 -1.15 158.82 11.0 4.0 False
4814 Talabostat C9H19BN2O3 3.0 4.0 214.07 -1.03 86.79 3.0 4.0 True
4815 Forodesine C11H14N4O4 6.0 6.0 266.26 -2.02 134.26 2.0 5.0 False
4816 Valtorcitabine C14H22N4O5 3.0 9.0 326.35 -1.0 142.69 5.0 4.0 False
4817 Ispinesib C30H33ClN4O2 1.0 5.0 517.07 5.59 81.22 9.0 4.0 False
4818 Solabegron C23H23ClN2O3 4.0 4.0 410.9 4.44 81.59 9.0 5.0 True
4819 Zosuquidar C32H31F2N3O2 1.0 5.0 527.62 5.21 48.83 6.0 5.0 False
4820 Pixantrone C17H19N5O2 4.0 7.0 325.37 0.6 123.13 6.0 4.0 True
4821 Elocalcitol C29H43FO2 2.0 2.0 442.66 7.16 40.46 7.0 5.0 False
4822 Seliciclib C19H26N6O 3.0 7.0 354.46 3.2 87.89 8.0 5.0 True
4823 Icatibant C59H89N19O13S 18.0 17.0 1304.55 -4.39 516.22 30.0 4.0 False
4824 Bimosiamose C46H54O16 10.0 14.0 862.92 1.98 273.36 19.0 5.0 False
4825 Alovudine C10H13FN2O4 2.0 5.0 244.22 -0.54 84.32 2.0 4.0 True
4826 Atrasentan C29H38N2O6 1.0 6.0 510.63 4.69 88.54 12.0 4.0 False
4827 Tedisamil C19H32N2 0.0 2.0 288.48 3.23 6.48 4.0 5.0 True
4828 Rufinamide C10H8F2N4O 1.0 4.0 238.2 0.7 73.8 3.0 4.0 True
4829 Lasofoxifene C28H31NO2 1.0 3.0 413.56 5.73 32.7 6.0 5.0 False
4830 Alogliptin C18H21N5O2 1.0 7.0 339.4 0.39 97.05 3.0 4.0 True
4831 Tapentadol C14H23NO 1.0 2.0 221.34 3.08 23.47 5.0 5.0 True
4832 Sugammadex C72H112O48S8 24.0 48.0 2002.18 -7.68 769.76 40.0 5.0 False
4833 Silodosin C25H32F3N3O4 3.0 6.0 495.54 3.07 97.05 13.0 5.0 False
4834 Prasugrel C20H20FNO3S 0.0 5.0 373.45 3.89 46.61 5.0 4.0 True
4835 Eltrombopag C25H22N4O4 3.0 6.0 442.48 4.56 114.59 5.0 4.0 True
4836 Doripenem C15H24N4O6S2 5.0 7.0 420.51 -1.6 162.06 7.0 4.0 False
4837 Tolvaptan C26H25ClN2O3 2.0 3.0 448.95 5.68 69.64 3.0 4.0 False
4838 Regadenoson C15H18N8O5 5.0 12.0 390.36 -2.43 186.46 4.0 4.0 False
4839 Ferumoxytol Fe3O4 0.0 0.0 231.53 -0.48 114.0 0.0 5.0 True
4840 Asenapine C17H16ClNO 0.0 2.0 285.77 4.26 12.47 0.0 5.0 True
4841 Vernakalant C20H31NO4 1.0 5.0 349.47 2.64 51.16 7.0 5.0 True
4842 Lacosamide C13H18N2O3 2.0 3.0 250.3 0.45 67.43 6.0 4.0 True
4843 Rivaroxaban C19H18ClN3O5S 1.0 6.0 435.89 2.52 88.18 5.0 4.0 True
4844 Ocaperidone C24H25FN4O2 0.0 6.0 420.49 4.01 63.64 4.0 4.0 True
4845 Nalmefene C21H25NO3 2.0 4.0 339.44 2.51 52.93 2.0 5.0 True
4846 Caldaret C11H16N2O3S 2.0 4.0 256.33 0.65 69.64 2.0 4.0 True
4847 Ridaforolimus C53H84NO14P 2.0 14.0 990.22 7.74 201.5 8.0 4.0 False
4848 Maribavir C15H19Cl2N3O4 4.0 7.0 376.24 1.77 99.77 4.0 5.0 True
4849 Vadimezan C17H14O4 1.0 3.0 282.3 3.19 67.51 2.0 4.0 True
4850 Elvucitabine C9H10FN3O3 2.0 6.0 227.19 -0.59 90.37 2.0 4.0 True
4851 Avanafil C23H26ClN7O3 3.0 9.0 483.96 2.43 125.39 9.0 4.0 True
4852 Tariquidar C38H38N4O6 2.0 8.0 646.74 6.37 111.25 11.0 4.0 False
4853 Eflornithine C6H12F2N2O2 3.0 3.0 182.17 -0.23 89.34 5.0 5.0 True
4854 Exisulind C20H17FO4S 1.0 3.0 372.42 4.03 71.44 4.0 4.0 True
4855 CX516 C14H15N3O 0.0 3.0 241.29 2.26 46.09 1.0 5.0 True
4856 Amelubant C33H34N2O5 3.0 6.0 538.64 6.95 100.87 10.0 3.0 False
4857 Arzoxifene C28H29NO4S 1.0 6.0 475.61 6.94 51.16 8.0 5.0 False
4858 Fluasterone C19H27FO 0.0 1.0 290.42 4.86 17.07 0.0 5.0 True
4859 Dersalazine C35H32N6O4 2.0 8.0 600.68 6.93 133.27 8.0 4.0 False
4860 Thioctic acid tromethamine C12H25NO5S2 5.0 7.0 327.47 0.45 124.01 8.0 4.0 True
4861 Incadronic acid C8H19NO6P2 5.0 3.0 287.19 0.94 127.09 4.0 4.0 True
4862 HE-2200 C19H30O3 3.0 3.0 306.45 2.64 60.69 0.0 5.0 True
4863 Bimoclomol C14H20ClN3O2 1.0 5.0 297.79 1.85 57.95 6.0 5.0 True
4864 Aviptadil C145H232N40O43S 48.0 47.0 3255.75 -13.47 1386.0 110.0 4.0 False
4865 Hexaminolevulinate C11H21NO3 1.0 4.0 215.29 1.42 69.39 9.0 4.0 True
4866 Droxidopa C9H11NO5 5.0 5.0 213.19 -0.46 124.01 3.0 5.0 True
4867 Amrubicin C25H25NO9 5.0 10.0 483.47 0.63 176.61 3.0 4.0 False
4868 Tolperisone C16H23NO 0.0 2.0 245.37 3.3 20.31 4.0 4.0 True
4869 Lonidamine C15H10Cl2N2O2 1.0 3.0 321.16 4.09 55.12 3.0 4.0 True
4870 Udenafil C25H36N6O4S 2.0 8.0 516.67 2.83 122.21 11.0 4.0 False
4871 Sitaxentan C18H15ClN2O6S2 1.0 8.0 454.91 3.96 107.73 6.0 4.0 True
4872 Maxacalcitol C26H42O4 3.0 4.0 418.62 4.69 69.92 6.0 5.0 True
4873 Alvimopan C25H32N2O4 3.0 4.0 424.54 3.05 89.87 8.0 4.0 True
4874 Tanomastat C23H19ClO3S 1.0 3.0 410.92 6.07 54.37 8.0 4.0 False
4875 Senicapoc C20H15F2NO 1.0 1.0 323.34 3.78 43.09 4.0 4.0 True
4876 Torcetrapib C26H25F9N2O4 0.0 4.0 600.48 8.2 59.08 5.0 4.0 False
4877 Levocetirizine C21H25ClN2O3 1.0 4.0 388.9 3.15 53.01 8.0 4.0 True
4878 Ziconotide C102H172N36O32S7 42.0 45.0 2639.19 -16.21 1133.84 38.0 4.0 False
4879 Temsirolimus C56H87NO16 4.0 16.0 1030.3 5.72 241.96 10.0 4.0 False
4880 Amisulpride C17H27N3O4S 2.0 6.0 369.49 1.29 101.73 7.0 4.0 True
4881 Simeprevir C38H47N5O7S2 2.0 10.0 749.96 5.25 156.89 8.0 4.0 False
4882 Dapagliflozin C21H25ClO6 4.0 6.0 408.88 1.84 99.38 6.0 5.0 True
4883 Pegnivacogin C20H40N3O11P 5.0 9.0 529.52 1.06 190.98 21.0 4.0 False
4884 Pramiconazole C35H39F2N7O4 0.0 9.0 659.74 4.88 88.43 10.0 5.0 False
4885 LX-2931 C9H15N3O5 6.0 7.0 245.24 -1.64 142.19 5.0 5.0 False
4886 Hydronidone C12H11NO2 1.0 3.0 201.22 1.85 42.23 1.0 4.0 True
4887 Glesatinib C31H27F2N5O3S2 3.0 8.0 619.72 6.22 97.4 11.0 3.0 False
4888 Onalespib C24H31N3O3 2.0 5.0 409.53 3.12 67.25 4.0 4.0 True
4889 Apoptone C21H32O2 2.0 2.0 316.49 3.75 40.46 0.0 4.0 True
4890 Refametinib C19H20F3IN2O5S 4.0 6.0 572.34 3.48 107.89 9.0 4.0 False
4891 Darapladib C36H38F4N4O2S 0.0 6.0 666.79 7.22 58.44 13.0 4.0 False
4892 BNC105 C20H21O10P 2.0 8.0 452.35 3.48 133.89 8.0 4.0 True
4893 SGX-523 C18H13N7S 0.0 8.0 359.42 3.22 73.79 3.0 5.0 True
4894 R-348 C23H22FN5O4S 3.0 8.0 483.53 3.64 122.31 9.0 3.0 True
4895 Methoxyamine CH5NO 1.0 2.0 47.06 -0.49 35.25 0.0 5.0 True
4896 RG-7795 C12H14N4O5S 2.0 10.0 326.33 -0.35 129.56 3.0 4.0 True
4897 4-O-Demethylpenclomedine C7H4Cl5NO2 1.0 2.0 311.38 3.52 42.09 1.0 4.0 True
4898 Trodusquemine C37H72N4O5S 6.0 8.0 685.07 5.53 145.94 20.0 4.0 False
4899 Tucidinostat C22H19FN4O2 3.0 4.0 390.42 3.38 97.11 6.0 4.0 True
4900 Saxagliptin C18H25N3O2 2.0 4.0 315.42 1.16 90.35 2.0 4.0 True
4901 AR-9281 C18H29N3O2 2.0 2.0 319.45 2.27 61.44 2.0 4.0 True
4902 Fiboflapon C38H43N3O4S 1.0 7.0 637.85 8.98 86.47 12.0 5.0 False
4903 Cenisertib C24H30FN7O 3.0 7.0 451.55 2.51 99.41 6.0 5.0 True
4904 Elinogrel C20H15ClFN5O5S2 4.0 8.0 523.96 3.09 142.16 5.0 4.0 False
4905 Tezampanel C13H21N5O2 3.0 5.0 279.34 0.61 103.79 4.0 5.0 True
4906 Iclaprim C19H22N4O3 2.0 7.0 354.41 2.43 105.51 5.0 5.0 True
4907 Becatecarin C33H34Cl2N4O7 4.0 9.0 669.56 4.3 140.49 8.0 4.0 False
4908 XR5944 C34H34N8O2 4.0 8.0 586.7 3.84 133.82 11.0 4.0 False
4909 Sapacitabine C26H42N4O5 3.0 8.0 490.65 4.05 137.47 17.0 4.0 False
4910 Relacatib C27H32N4O6S 2.0 7.0 540.64 2.9 138.68 8.0 4.0 False
4911 Alamifovir C19H20F6N5O5PS 1.0 11.0 575.43 4.89 123.61 12.0 4.0 False
4912 Indisulam C14H12ClN3O4S2 3.0 4.0 385.85 2.27 122.12 4.0 4.0 True
4913 Elacestrant C30H38N2O2 2.0 4.0 458.65 5.85 44.73 10.0 5.0 False
4914 Xaliproden C24H22F3N 0.0 1.0 381.44 6.19 3.24 4.0 5.0 False
4915 Abafungin C21H22N4OS 2.0 4.0 378.5 4.79 58.54 4.0 5.0 True
4916 Nicaraven C15H16N4O2 2.0 4.0 284.32 1.02 83.98 5.0 4.0 True
4917 Bazedoxifene C30H34N2O3 2.0 5.0 470.61 6.33 57.86 7.0 5.0 False
4918 Telavancin C80H106Cl2N11O27P 23.0 28.0 1755.66 2.69 598.09 30.0 4.0 False
4919 Ambrisentan C22H22N2O4 1.0 5.0 378.43 3.52 81.54 7.0 5.0 True
4920 Eprodisate C3H8O6S2 2.0 4.0 204.22 -0.85 108.74 4.0 4.0 True
4921 Idraparinux C38H64O49S7 9.0 40.0 1529.35 -7.72 676.71 35.0 4.0 False
4922 Taribavirin C8H13N5O4 5.0 8.0 243.22 -2.83 150.5 3.0 4.0 False
4923 Morphine glucuronide C23H27NO9 5.0 9.0 461.47 -0.89 149.15 3.0 5.0 False
4924 Doxercalciferol C28H44O2 2.0 2.0 412.66 6.61 40.46 5.0 5.0 False
4925 Oxymetholone C21H32O3 2.0 3.0 332.48 4.4 57.53 0.0 4.0 True
4926 Armodafinil C15H15NO2S 1.0 2.0 273.36 2.01 60.16 5.0 4.0 True
4927 Etravirine C20H15BrN6O 2.0 7.0 435.29 4.72 120.64 4.0 5.0 True
4928 Cethromycin C42H59N3O10 2.0 12.0 765.95 5.11 162.82 8.0 4.0 False
4929 Annamycin C26H25IO11 6.0 11.0 640.38 0.44 191.05 4.0 4.0 False
4930 Declopramide C13H20ClN3O 2.0 3.0 269.78 1.99 58.36 6.0 4.0 True
4931 Ticalopride C14H20ClN3O3 3.0 5.0 313.79 1.04 85.61 4.0 4.0 True
4932 Talnetant C25H22N2O2 2.0 3.0 382.46 5.49 62.22 5.0 4.0 False
4933 Evernimicin C70H97Cl2NO38 8.0 38.0 1631.42 1.26 479.1 21.0 4.0 False
4934 Tezacitabine C10H12FN3O4 3.0 7.0 257.22 -1.07 110.6 2.0 4.0 True
4935 Tarazepide C28H24N4O2 1.0 4.0 448.53 4.16 66.7 3.0 4.0 True
4936 Semaxanib C15H14N2O 2.0 1.0 238.29 3.12 44.89 1.0 4.0 True
4937 Ravuconazole C22H17F2N5OS 1.0 7.0 437.48 4.24 87.62 6.0 5.0 True
4938 Cangrelor C17H25Cl2F3N5O12P3S2 7.0 15.0 776.37 2.85 255.91 15.0 4.0 False
4939 Avasimibe C29H43NO4S 1.0 4.0 501.73 7.29 72.47 10.0 4.0 False
4940 Dexanabinol C25H38O3 2.0 3.0 386.58 6.22 49.69 7.0 5.0 False
4941 N1,N11-Diethylnorspermine C13H32N4 4.0 4.0 244.43 0.55 48.12 14.0 5.0 False
4942 Dotarizine C29H34N2O2 0.0 4.0 442.6 5.07 24.94 8.0 5.0 False
4943 E5531 C73H136N2O22P2 8.0 18.0 1455.83 14.02 348.0 65.0 4.0 False
4944 Lonafarnib C27H31Br2ClN4O2 1.0 3.0 638.83 5.91 79.53 3.0 4.0 False
4945 Sarizotan C22H21FN2O 1.0 3.0 348.42 4.37 34.15 5.0 5.0 True
4946 Meclinertant C32H31ClN4O5 2.0 7.0 587.08 5.77 115.57 7.0 4.0 False
4947 Tecastemizole C19H21FN4 2.0 4.0 324.4 3.39 41.88 4.0 5.0 True
4948 Remacemide C17H20N2O 2.0 2.0 268.36 2.22 55.12 5.0 4.0 True
4949 Enrasentan C29H30O8 2.0 7.0 506.55 4.56 103.68 10.0 5.0 False
4950 Squalamine C34H65N3O5S 5.0 7.0 627.98 5.55 133.91 16.0 4.0 False
4951 FK-960 C13H16FN3O2 1.0 3.0 265.29 0.63 52.65 2.0 4.0 True
4952 Cariporide C12H17N3O3S 3.0 4.0 283.35 0.84 113.11 3.0 4.0 True
4953 Lestaurtinib C26H21N3O4 3.0 6.0 439.47 3.47 88.65 1.0 4.0 True
4954 Clomethiazole C6H8ClNS 0.0 2.0 161.66 2.23 12.89 2.0 5.0 True
4955 Naxifylline C19H25N3O3 1.0 4.0 343.43 2.66 78.59 5.0 4.0 True
4956 Fradafiban C20H21N3O4 4.0 4.0 367.4 2.0 125.5 7.0 3.0 True
4957 Sumanirole C11H13N3O 2.0 3.0 203.25 0.47 49.82 1.0 4.0 True
4958 Porfiromycin C16H20N4O5 2.0 8.0 348.36 -1.31 127.96 3.0 4.0 True
4959 Propentofylline C15H22N4O3 0.0 7.0 306.37 1.07 78.89 7.0 4.0 True
4960 Prucalopride C18H26ClN3O3 2.0 5.0 367.88 2.09 76.82 6.0 4.0 True
4961 Manitimus C15H11F3N2O2 2.0 3.0 308.26 3.39 73.12 4.0 3.0 True
4962 Ropidoxuridine C9H11IN2O4 2.0 6.0 338.1 -0.51 84.58 2.0 5.0 True
4963 Enzastaurin C32H29N5O2 1.0 6.0 515.62 4.93 72.16 5.0 4.0 False
4964 Sufugolix C36H31F2N5O4S 2.0 8.0 667.74 6.52 97.6 10.0 4.0 False
4965 Aplaviroc C33H43N3O6 3.0 6.0 577.72 4.58 119.41 10.0 4.0 False
4966 Furaprofen C17H14O3 1.0 2.0 266.3 4.29 50.44 3.0 5.0 True
4967 S-8510 C12H10N4O2 1.0 5.0 242.24 1.69 76.83 1.0 5.0 True
4968 Repinotan C21H24N2O4S 1.0 5.0 400.5 2.59 75.71 7.0 4.0 True
4969 GW-559090 C31H40N4O8 4.0 7.0 596.68 2.41 177.36 13.0 4.0 False
4970 Muraglitazar C29H28N2O7 1.0 7.0 516.55 5.37 111.33 11.0 4.0 False
4971 Deramciclane C20H31NO 0.0 2.0 301.47 4.31 12.47 5.0 5.0 True
4972 Resiniferatoxin C37H40O9 2.0 9.0 628.72 4.74 120.75 8.0 4.0 False
4973 MLN576 C23H24N4O2 1.0 5.0 388.47 3.62 67.35 5.0 4.0 True
4974 R-1487 C19H18F2N4O3 1.0 7.0 388.37 2.99 78.27 4.0 4.0 True
4975 Edaglitazone C24H20N2O4S2 1.0 7.0 464.57 5.38 81.43 7.0 4.0 False
4976 Ertiprotafib C31H27BrO3S 1.0 3.0 559.53 8.79 46.53 6.0 5.0 False
4977 Levovirin C8H12N4O5 4.0 8.0 244.21 -3.01 143.72 3.0 4.0 False
4978 Ganstigmine C22H27N3O3 1.0 5.0 381.48 4.16 54.04 3.0 4.0 True
4979 Tramiprosate C3H9NO3S 2.0 3.0 139.18 -0.78 80.39 3.0 4.0 True
4980 Ocinaplon C17H11N5O 0.0 6.0 301.31 2.42 73.04 3.0 5.0 True
4981 Resiquimod C17H22N4O2 2.0 6.0 314.39 2.47 86.19 5.0 5.0 True
4982 Pafuramidine C20H20N4O3 4.0 5.0 364.41 3.57 103.36 6.0 4.0 True
4983 Ragaglitazar C25H25NO5 1.0 5.0 419.48 5.04 68.23 9.0 5.0 False
4984 Etilevodopa C11H15NO4 3.0 5.0 225.24 0.53 92.78 4.0 4.0 True
4985 Tesaglitazar C20H24O7S 1.0 6.0 408.47 2.68 99.13 11.0 4.0 False
4986 Robalzotan C18H23FN2O2 1.0 3.0 318.39 2.64 55.56 4.0 4.0 True
4987 Astaxanthin C40H52O4 2.0 4.0 596.85 8.91 74.6 10.0 4.0 False
4988 Minodronic acid C9H12N2O7P2 5.0 5.0 322.15 -0.12 152.59 4.0 5.0 False
4989 Labradimil C49H75N15O12S 13.0 16.0 1098.3 -4.47 431.17 29.0 4.0 False
4990 Gaboxadol C6H8N2O2 2.0 3.0 140.14 -0.39 58.03 0.0 5.0 True
4991 Siramesine C30H31FN2O 0.0 3.0 454.59 6.61 17.4 6.0 5.0 False
4992 Tezosentan C27H27N9O6S 3.0 13.0 605.64 3.21 200.11 12.0 4.0 False
4993 P-57AS3 C47H74O15 3.0 15.0 879.09 4.69 187.13 12.0 4.0 False
4994 Rebimastat C23H41N5O5S 4.0 6.0 499.68 1.16 127.92 10.0 4.0 False
4995 Valomaciclovir C15H24N6O4 4.0 9.0 352.4 -0.77 162.14 8.0 4.0 False
4996 Tonabersat C20H19ClFNO4 2.0 4.0 391.83 3.68 75.63 3.0 4.0 True
4997 Adipiplon C18H18FN7 0.0 7.0 351.39 2.83 73.79 5.0 5.0 True
4998 Celgosivir C12H21NO5 3.0 6.0 259.3 -1.13 90.23 3.0 4.0 True
4999 Bevirimat C36H56O6 2.0 4.0 584.84 8.14 100.9 6.0 4.0 False
5000 Dextofisopam C22H26N2O4 0.0 6.0 382.46 4.44 61.64 6.0 5.0 True
5001 Fipamezole C14H15FN2 1.0 1.0 230.29 3.0 28.68 2.0 5.0 True
5002 Cetilistat C25H39NO3 0.0 4.0 401.59 7.36 52.33 16.0 4.0 False
5003 Mitemcinal C40H69NO12 2.0 13.0 755.99 4.53 151.68 9.0 4.0 False
5004 Triphendiol C22H20O4 2.0 4.0 348.4 4.41 58.92 3.0 5.0 True
5005 Pazopanib C21H23N7O2S 2.0 8.0 437.53 3.14 119.03 5.0 4.0 True
5006 Ceftaroline fosamil C22H21N8O8PS4 4.0 14.0 684.7 -0.12 223.24 11.0 4.0 False
5007 Agomelatine C15H17NO2 1.0 2.0 243.31 2.53 38.33 4.0 5.0 True
5008 Midostaurin C35H30N4O4 1.0 6.0 570.65 5.91 77.73 3.0 4.0 False
5009 Estradiol sulfamate C18H25NO4S 2.0 4.0 351.47 2.49 89.62 2.0 4.0 True
5010 Brostallicin C30H35BrN12O5 7.0 10.0 723.59 1.65 229.62 12.0 4.0 False
5011 Nemonoxacin C20H25N3O4 2.0 6.0 371.44 2.22 97.79 4.0 4.0 True
5012 Panobinostat C21H23N3O2 4.0 3.0 349.43 3.33 77.15 7.0 4.0 True
5013 Ilepatril C22H28N2O5S 2.0 5.0 432.54 2.54 103.78 5.0 4.0 True
5014 Apixaban C25H25N5O4 1.0 6.0 459.51 2.7 110.76 5.0 4.0 True
5015 Tafenoquine C24H28F3N3O3 2.0 6.0 463.5 5.91 78.63 9.0 5.0 False
5016 Odiparcil C15H16O6S 3.0 7.0 324.35 0.64 100.13 2.0 4.0 True
5017 Omiganan C90H127N27O12 25.0 17.0 1779.18 1.05 646.51 49.0 4.0 False
5018 Peramivir C15H28N4O4 6.0 4.0 328.41 -0.14 148.53 7.0 5.0 False
5019 Bosutinib C26H29Cl2N5O3 1.0 8.0 530.46 5.19 82.88 9.0 5.0 False
5020 Cutamesine C23H32N2O2 0.0 4.0 368.52 3.5 24.94 9.0 5.0 True
5021 Amdoxovir C9H12N6O3 3.0 9.0 252.23 -1.15 134.33 2.0 5.0 True
5022 Aplindore C18H18N2O3 2.0 4.0 310.35 2.11 59.59 4.0 5.0 True
5023 7-beta-Hydroxyepiandrosterone C19H30O3 2.0 3.0 306.45 2.93 57.53 0.0 4.0 True
5024 Flupirtine C15H17FN4O2 3.0 5.0 304.32 2.98 89.27 5.0 4.0 True
5025 Taranabant C27H25ClF3N3O2 1.0 4.0 515.96 6.31 75.01 8.0 4.0 False
5026 Vipadenant C16H15N7O 2.0 8.0 321.34 2.0 121.67 3.0 5.0 True
5027 Axitinib C22H18N4OS 2.0 4.0 386.48 4.64 70.67 5.0 4.0 True
5028 Zibotentan C19H16N6O4S 1.0 9.0 424.44 2.71 132.99 6.0 4.0 True
5029 Anacetrapib C30H25F10NO3 0.0 3.0 637.51 9.76 38.77 6.0 5.0 False
5030 N-chlorotaurine C2H6ClNO3S 2.0 3.0 159.59 -0.38 66.4 3.0 4.0 True
5031 Casopitant C30H35F7N4O2 0.0 3.0 616.62 6.65 47.1 4.0 4.0 False
5032 Otamixaban C25H26N4O4 3.0 5.0 446.51 2.42 132.21 8.0 4.0 True
5033 Isavuconazonium C35H35F2N8O5S 2.0 12.0 717.78 4.58 159.37 13.0 4.0 False
5034 Dalfampridine C5H6N2 1.0 2.0 94.12 0.66 38.91 0.0 5.0 True
5035 Quarfloxin C35H33FN6O3 1.0 8.0 604.69 5.39 92.59 6.0 4.0 False
5036 Fispemifene C26H27ClO3 1.0 3.0 422.95 5.66 38.69 11.0 5.0 False
5037 Perifosine C25H52NO4P 0.0 4.0 461.67 6.99 58.59 20.0 4.0 False
5038 Anamorelin C31H42N6O3 3.0 5.0 546.72 2.72 114.77 9.0 4.0 False
5039 Priralfinamide C17H19FN2O2 2.0 3.0 302.35 2.37 64.35 7.0 5.0 True
5040 DiaPep 277 C106H180N28O34 33.0 32.0 2390.77 9.78 1046.67 75.0 4.0 False
5041 Vicriviroc C28H38F3N5O2 0.0 6.0 533.64 4.5 61.8 6.0 4.0 False
5042 Safinamide C17H19FN2O2 2.0 3.0 302.35 2.37 64.35 7.0 5.0 True
5043 TAS-106 C11H13N3O5 4.0 8.0 267.24 -2.56 130.83 2.0 3.0 True
5044 Valrocemide C10H20N2O2 2.0 2.0 200.28 0.8 72.19 7.0 4.0 True
5045 Rostaporfin C37H42ClN4O2Sn 0.0 4.0 728.93 4.88 80.28 6.0 4.0 False
5046 Saredutant C31H35Cl2N3O2 1.0 3.0 552.55 6.37 52.65 9.0 4.0 False
5047 Pasireotide C58H66N10O9 9.0 11.0 1047.23 3.37 281.2 17.0 4.0 False
5048 Lixivaptan C27H21ClFN3O2 1.0 3.0 473.94 6.05 54.34 3.0 4.0 False
5049 Arverapamil C26H36N2O4 1.0 6.0 440.58 4.75 72.74 13.0 5.0 False
5050 Odanacatib C25H27F4N3O3S 2.0 5.0 525.57 4.63 99.06 9.0 4.0 False
5051 Almorexant C29H31F3N2O3 1.0 4.0 512.57 5.74 50.8 8.0 4.0 False
5052 Clazosentan C25H23N9O6S 3.0 13.0 577.58 2.39 200.11 11.0 4.0 False
5053 Esmirtazapine C17H19N3 0.0 3.0 265.36 2.48 19.37 0.0 5.0 True
5054 Asoprisnil C28H35NO4 1.0 5.0 449.59 5.43 68.12 5.0 4.0 False
5055 Naproxcinod C18H21NO6 0.0 6.0 347.37 3.48 87.9 9.0 4.0 True
5056 Clevudine C10H13FN2O5 3.0 6.0 260.22 -1.57 104.55 2.0 4.0 True
5057 Vilazodone C26H27N5O2 2.0 5.0 441.54 4.03 102.29 7.0 4.0 True
5058 Laquinimod C19H17ClN2O3 1.0 4.0 356.81 3.56 62.54 3.0 4.0 True
5059 Ethanolamine oleate C20H41NO3 3.0 3.0 343.55 5.05 83.55 16.0 5.0 False
5060 Nitrous oxide N2O 0.0 1.0 44.01 -0.16 53.47 0.0 7.0 True
5061 Mepyramine C17H23N3O 0.0 4.0 285.39 2.66 28.6 7.0 5.0 True
5062 Mevastatin C23H34O5 1.0 5.0 390.52 3.95 72.83 6.0 4.0 True
5063 Xylometazoline C16H24N2 1.0 2.0 244.38 3.15 24.39 2.0 5.0 True
5064 Dabigatran etexilate C34H41N7O5 2.0 9.0 627.75 5.6 154.03 15.0 4.0 False
5065 Arbekacin C22H44N6O10 11.0 15.0 552.63 -6.4 297.27 10.0 4.0 False
5066 Artemether C16H26O5 0.0 5.0 298.38 2.84 46.15 1.0 5.0 True
5067 Betahistine C8H12N2 1.0 2.0 136.2 0.84 24.92 3.0 5.0 True
5068 Degarelix C82H103ClN18O16 17.0 18.0 1632.29 1.51 512.87 41.0 4.0 False
5069 Desvenlafaxine C16H25NO2 2.0 3.0 263.38 2.73 43.7 4.0 5.0 True
5070 Dexmethylphenidate C14H19NO2 1.0 3.0 233.31 2.09 38.33 3.0 4.0 True
5071 Fesoterodine C26H37NO3 1.0 4.0 411.59 5.38 49.77 10.0 4.0 False
5072 Gadobutrol C18H31GdN4O9 3.0 9.0 604.72 -7.91 181.08 10.0 5.0 False
5073 Iobenguane C8H10IN3 2.0 1.0 275.09 1.06 64.4 2.0 5.0 True
5074 Gadofosveset trisodium C33H38GdN3Na5O14P 0.0 17.0 957.87 -14.55 268.96 23.0 4.0 False
5075 Isometheptene C9H19N 1.0 1.0 141.26 2.34 12.03 4.0 5.0 True
5076 Levonordefrin C9H13NO3 4.0 4.0 183.21 0.48 86.71 2.0 5.0 True
5077 Lumefantrine C30H32Cl3NO 1.0 2.0 528.95 9.15 23.47 10.0 5.0 False
5078 Methacholine C8H18NO2 0.0 2.0 160.24 0.64 26.3 3.0 5.0 True
5079 Methyltestosterone C20H30O2 1.0 2.0 302.46 4.27 37.3 0.0 4.0 True
5080 Naphazoline C14H14N2 1.0 2.0 210.28 2.38 24.39 2.0 5.0 True
5081 Nilvadipine C19H19N3O6 1.0 8.0 385.38 2.46 131.56 5.0 4.0 True
5082 Norelgestromin C21H29NO2 2.0 3.0 327.47 4.14 52.82 1.0 4.0 True
5083 Propylhexedrine C10H21N 1.0 1.0 155.28 2.56 12.03 3.0 5.0 True
5084 Potassium Iodide IK 0.0 0.0 166.0 -5.99 0.0 0.0 12.0 True
5085 Fospropofol C13H21O5P 2.0 3.0 288.28 3.38 75.99 6.0 5.0 True
5086 Fosaprepitant C23H22F7N4O6P 3.0 7.0 614.41 4.37 129.91 7.0 4.0 False
5087 Stanozolol C21H32N2O 2.0 2.0 328.5 4.12 48.91 0.0 5.0 True
5088 Buserelin C60H86N16O13 16.0 15.0 1239.45 -1.46 438.27 32.0 4.0 False
5089 Gimatecan C25H25N3O5 1.0 8.0 447.49 3.23 103.01 3.0 4.0 True
5090 Aluminum hydroxide AlH3O3 0.0 3.0 78.0 -0.91 90.0 0.0 5.0 True
5091 Calcium carbonate CCaO3 0.0 3.0 100.09 -2.83 63.19 0.0 5.0 True
5092 Lornoxicam C13H10ClN3O4S2 2.0 6.0 371.83 2.3 99.6 2.0 4.0 True
5093 Bufuralol C16H23NO2 2.0 3.0 261.37 3.42 45.4 4.0 5.0 True
5094 Sparteine C15H26N2 0.0 2.0 234.39 2.35 6.48 0.0 5.0 True
5095 Aniline C6H7N 1.0 1.0 93.13 1.27 26.02 0.0 5.0 True
5096 Sulfaphenazole C15H14N4O2S 2.0 5.0 314.37 2.26 90.01 4.0 4.0 True
5097 Gestodene C21H26O2 1.0 2.0 310.44 3.66 37.3 1.0 3.0 True
5098 Seproxetine C16H16F3NO 1.0 2.0 295.3 4.17 35.25 5.0 5.0 True
5099 beta-Naphthoflavone C19H12O2 0.0 2.0 272.3 4.61 30.21 1.0 5.0 True
5100 Bafilomycin A1 C35H58O9 4.0 9.0 622.84 4.69 134.91 7.0 4.0 False
5101 Bafilomycin B1 C44H65NO13 5.0 13.0 816.0 5.05 207.38 11.0 4.0 False
5102 Enclomiphene C26H28ClNO 0.0 2.0 405.97 6.56 12.47 9.0 5.0 False
5103 Aceclofenac C16H13Cl2NO4 2.0 4.0 354.19 3.91 75.63 6.0 4.0 True
5104 Zaltoprofen C17H14O3S 1.0 3.0 298.36 3.76 54.37 2.0 4.0 True
5105 Ketobemidone C15H21NO2 1.0 3.0 247.34 2.33 40.54 3.0 4.0 True
5106 Seratrodast C22H26O4 1.0 3.0 354.45 4.61 71.44 8.0 4.0 True
5107 BW-A 58C C20H24O3 1.0 3.0 312.41 4.73 54.37 1.0 4.0 True
5108 Gavestinel C18H12Cl2N2O3 3.0 2.0 375.21 4.82 82.19 4.0 4.0 True
5109 Ambroxol C13H18Br2N2O 3.0 3.0 378.11 3.19 58.28 3.0 5.0 True
5110 Ginkgolide A C20H24O9 2.0 9.0 408.4 -0.34 128.59 0.0 4.0 True
5111 ginkgolide-B C20H24O10 3.0 10.0 424.4 -1.37 148.82 0.0 4.0 False
5112 ginkgolide-C C20H24O11 4.0 11.0 440.4 -2.4 169.05 0.0 4.0 False
5113 ginkgolide-J C20H24O10 3.0 10.0 424.4 -1.37 148.82 0.0 4.0 False
5114 ginkgolide-M C20H24O10 3.0 10.0 424.4 -1.51 148.82 0.0 4.0 False
5115 Ginsenoside C C53H90O22 14.0 22.0 1079.28 -1.56 357.06 15.0 5.0 False
5116 Ginsenoside Rb1 C54H92O23 15.0 23.0 1109.31 -2.2 377.29 16.0 5.0 False
5117 Ginsenoside Rg1 C42H72O14 10.0 14.0 801.02 1.12 239.22 10.0 5.0 False
5118 Drotaverine C24H31NO4 1.0 5.0 397.52 4.93 48.95 9.0 5.0 True
5119 Triclofos C2H4Cl3O4P 2.0 2.0 229.38 1.47 66.76 2.0 4.0 True
5120 Beta carotene C40H56 0.0 0.0 536.89 12.61 0.0 10.0 5.0 False
5121 Betaine C5H11NO2 0.0 2.0 117.15 -1.56 40.13 2.0 5.0 True
5122 Manganese Mn 0.0 0.0 54.94 -0.0 0.0 0.0 13.0 True
5123 Pinacidil C13H19N5 2.0 3.0 245.33 2.16 73.1 2.0 5.0 True
5124 Saralasin C42H65N13O10 12.0 12.0 912.06 -2.51 357.55 25.0 4.0 False
5125 Tetryzoline C13H16N2 1.0 2.0 200.28 2.11 24.39 1.0 5.0 True
5126 Alcaftadine C19H21N3O 0.0 4.0 307.4 2.78 38.13 1.0 5.0 True
5127 Ammonium chloride ClH4N 1.0 0.0 53.49 -2.62 36.5 0.0 6.0 True
5128 Ammonium lactate C3H9NO3 2.0 3.0 107.11 -1.51 96.86 1.0 5.0 True
5129 Bendamustine C16H21Cl2N3O2 1.0 4.0 358.27 3.26 58.36 9.0 5.0 True
5130 Benzyl alcohol C7H8O 1.0 1.0 108.14 1.18 20.23 1.0 5.0 True
5131 Besifloxacin C19H21ClFN3O3 2.0 5.0 393.85 3.14 88.56 3.0 4.0 True
5132 Cabazitaxel C45H57NO14 3.0 14.0 835.94 4.57 202.45 10.0 4.0 False
5133 Capsaicin C18H27NO3 2.0 3.0 305.42 3.79 58.56 9.0 4.0 True
5134 Carglumic acid C6H10N2O5 4.0 3.0 190.16 -1.03 129.72 5.0 4.0 True
5135 Chenodeoxycholic acid C24H40O4 3.0 3.0 392.58 4.48 77.76 4.0 5.0 True
5136 Cupric sulfate CuO4S 0.0 4.0 159.61 -1.34 80.26 0.0 4.0 True
5137 Desoxycorticosterone acetate C23H32O4 0.0 4.0 372.51 4.27 60.44 3.0 4.0 True
5138 Difluprednate C27H34F2O7 1.0 7.0 508.56 3.52 106.97 6.0 4.0 False
5139 Dimercaprol C3H8OS2 3.0 3.0 124.23 0.21 20.23 2.0 5.0 True
5140 Prussian blue C18Fe7N18 0.0 18.0 859.24 0.28 428.22 0.0 5.0 False
5141 Gallium citrate Ga-67 C6H5GaO7 1.0 7.0 256.03 -5.63 140.62 5.0 5.0 False
5142 Ganirelix C80H113ClN18O13 16.0 16.0 1570.35 2.27 451.49 44.0 4.0 False
5143 Halcinonide C24H32ClFO5 1.0 5.0 454.97 3.89 72.83 2.0 4.0 True
5144 Hexocyclium C20H33N2O 1.0 2.0 317.5 2.85 23.47 4.0 5.0 True
5145 Histrelin C70H94N18O16 18.0 18.0 1443.63 -0.61 521.46 34.0 4.0 False
5146 Hydroxyprogesterone caproate C27H40O4 0.0 4.0 428.61 5.97 60.44 6.0 4.0 False
5147 Lanreotide C54H69N11O10S2 13.0 14.0 1096.35 0.82 355.08 17.0 4.0 False
5148 Lanthanum carbonate C3La2O9 0.0 9.0 457.84 -7.34 189.57 0.0 5.0 False
5149 Levopropoxyphene C22H29NO2 0.0 3.0 339.48 4.28 29.54 8.0 4.0 True
5150 Lodoxamide C11H6ClN3O6 4.0 5.0 311.64 0.26 156.59 2.0 4.0 False
5151 Mafenide C7H10N2O2S 2.0 3.0 186.24 -0.21 86.18 2.0 4.0 True
5152 Mangafodipir C22H30MnN4O14P2 6.0 14.0 691.38 -2.48 286.5 17.0 5.0 False
5153 Mebutamate C10H20N2O4 2.0 4.0 232.28 1.23 104.64 6.0 5.0 True
5154 Methenamine C6H12N4 0.0 4.0 140.19 -1.02 12.96 0.0 5.0 True
5155 Methylnaltrexone C21H26NO4 2.0 4.0 356.44 1.67 66.76 2.0 5.0 True
5156 Monoctanoin C11H22O4 2.0 4.0 218.29 1.24 66.76 9.0 4.0 True
5157 Nepafenac C15H14N2O2 2.0 3.0 254.29 1.53 86.18 4.0 4.0 True
5158 Niclosamide C13H8Cl2N2O4 2.0 4.0 327.12 3.86 92.47 3.0 4.0 True
5159 Nonoxynol-9 C33H60O10 1.0 10.0 616.83 4.48 103.3 35.0 5.0 False
5160 Phenyl aminosalicylate C13H11NO3 2.0 4.0 229.24 2.19 72.55 2.0 4.0 True
5161 Plerixafor C28H54N8 6.0 8.0 502.8 0.42 78.66 4.0 5.0 False
5162 Plicamycin C52H76O24 11.0 24.0 1085.16 -0.25 358.2 15.0 4.0 False
5163 Polidocanol C30H62O10 1.0 10.0 582.82 4.05 103.3 37.0 5.0 False
5164 Pralatrexate C23H23N7O5 5.0 9.0 477.48 0.98 207.3 10.0 3.0 False
5165 Protokylol C18H21NO5 4.0 6.0 331.37 2.08 91.18 6.0 5.0 True
5166 Pyrithione C5H5NOS 1.0 2.0 127.17 0.61 26.94 0.0 5.0 True
5167 Pyrvinium C26H28N3 0.0 2.0 382.53 5.31 12.05 4.0 5.0 False
5168 Raltegravir C20H21FN6O5 3.0 9.0 444.42 0.91 152.24 6.0 4.0 False
5169 Phenylbutyric acid C10H12O2 1.0 1.0 164.2 2.09 37.3 4.0 4.0 True
5170 Sulconazole C18H15Cl3N2S 0.0 3.0 397.76 6.52 17.82 6.0 5.0 False
5171 Sulfameter C11H12N4O3S 2.0 6.0 280.31 0.87 107.2 4.0 4.0 True
5172 Tiopronin C5H9NO3S 3.0 3.0 163.2 -0.49 66.4 3.0 4.0 True
5173 Triethylenetetramine C6H18N4 4.0 4.0 146.24 -1.92 76.1 7.0 5.0 True
5174 Triptorelin C64H82N18O13 18.0 15.0 1311.47 -2.09 487.92 33.0 4.0 False
5175 Unoprostone C22H38O5 3.0 4.0 382.54 4.26 94.83 15.0 4.0 False
5176 Viomycin C25H43N13O10 16.0 13.0 685.7 -8.67 390.36 10.0 3.0 False
5177 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole C14H14N2O 1.0 2.0 226.28 3.05 29.95 4.0 5.0 True
5178 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID C19H20BrNO5S 3.0 5.0 454.34 5.08 95.86 7.0 4.0 False
5179 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) C7H18O7P2 5.0 3.0 276.16 0.96 135.29 7.0 5.0 True
5180 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE C21H15ClN6O2S 1.0 8.0 450.91 4.01 98.58 5.0 4.0 True
5181 Prinaberel C15H10FNO3 2.0 4.0 271.25 3.69 66.49 2.0 5.0 True
5182 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE C23H28N2 1.0 2.0 332.49 5.61 16.96 5.0 5.0 False
5183 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide C21H22N4O2 3.0 4.0 362.43 3.22 82.94 4.0 4.0 True
5184 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID C22H31N2O6PS 4.0 5.0 482.54 2.73 146.79 12.0 4.0 False
5185 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide C14H16ClN3O4S2 3.0 6.0 389.89 2.0 108.39 6.0 4.0 True
5186 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide C20H22N2O5 5.0 5.0 370.41 1.22 118.89 6.0 4.0 True
5187 methyl L-phenylalaninate C10H13NO2 1.0 3.0 179.22 0.73 52.32 3.0 4.0 True
5188 N-(ethoxycarbonyl)-L-leucine C9H17NO4 2.0 3.0 203.24 1.23 75.63 5.0 4.0 True
5189 diethyl [(1R)-1,5-diaminopentyl]boronate C9H23BN2O2 2.0 4.0 202.11 0.54 70.5 9.0 5.0 True
5190 [(2R)-1-[(2S)-2-[[(2S,3S)-1-Chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]azanium C21H34ClN6O3 5.0 4.0 454.0 -1.03 161.68 11.0 4.0 False
5191 (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one C15H22N2O3 2.0 3.0 278.35 2.1 59.59 7.0 4.0 True
5192 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE C10H14N5O5P 3.0 8.0 315.23 0.19 145.61 3.0 5.0 False
5193 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE C21H15N5O3S2 2.0 7.0 449.52 1.91 113.41 6.0 4.0 True
5194 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide C20H29N5O2 4.0 4.0 371.49 1.11 111.31 7.0 4.0 True
5195 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine C22H22N4O 2.0 5.0 358.44 3.78 87.05 3.0 4.0 True
5196 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine C23H24N2O2S2 1.0 5.0 424.59 4.65 55.56 3.0 4.0 True
5197 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine C22H24N2O2 1.0 3.0 348.45 3.11 55.56 3.0 4.0 True
5198 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide C21H31N5O2 4.0 4.0 385.51 1.5 111.31 7.0 4.0 True
5199 N-(pyridin-3-ylmethyl)aniline C12H12N2 1.0 2.0 184.24 2.69 24.92 3.0 5.0 True
5200 CHIR-124 C23H22ClN5O 3.0 4.0 419.92 4.23 76.81 3.0 4.0 True
5201 N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide C22H33N5O2 4.0 4.0 399.54 1.89 111.31 7.0 4.0 True
5202 6-fluoro-2-(2-hydroxy-3-isobutoxy-phenyl)-1H-benzoimidazole-5-carboxamidine C18H19FN4O2 4.0 4.0 342.37 3.39 108.01 5.0 5.0 True
5203 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE C22H24FN3O2 4.0 3.0 381.45 4.92 95.12 4.0 5.0 True
5204 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE C15H13ClIN3O2 4.0 3.0 429.65 3.49 99.2 3.0 4.0 True
5205 N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide C23H35N5O2 4.0 4.0 413.57 2.28 111.31 7.0 4.0 True
5206 N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE C19H27ClN4O3 3.0 4.0 394.9 3.09 100.67 10.0 3.0 False
5207 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione C14H9ClN2O2 0.0 3.0 272.69 2.84 50.27 1.0 4.0 True
5208 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE C12H22N2O2 3.0 3.0 226.32 1.46 87.17 7.0 5.0 True
5209 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID C9H11NO5S2 4.0 5.0 277.32 0.3 103.7 5.0 4.0 True
5210 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID C11H12O6 3.0 4.0 240.21 -0.02 111.9 5.0 4.0 True
5211 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID C22H26N2O4 5.0 4.0 382.46 3.26 127.63 8.0 5.0 True
5212 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID C23H28N2O4 4.0 4.0 396.49 3.56 116.63 9.0 5.0 True
5213 3,6,9,12,15,18-HEXAOXAICOSANE C14H30O6 0.0 6.0 294.39 1.13 55.38 17.0 5.0 False
5214 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide C18H25ClN2O2 1.0 2.0 336.86 3.38 49.41 6.0 4.0 True
5215 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE C24H35ClN4O4 3.0 5.0 479.02 2.37 113.76 9.0 4.0 True
5216 Tetrahydrogestrinone C21H28O2 1.0 2.0 312.45 4.5 37.3 2.0 4.0 True
5217 17-METHYL-17-ALPHA-DIHYDROEQUILENIN C19H22O2 2.0 2.0 282.38 4.13 40.46 0.0 5.0 True
5218 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE C13H14N2O4S 2.0 6.0 294.33 0.65 84.32 6.0 4.0 True
5219 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE C21H22N2O5 2.0 6.0 382.42 1.67 93.55 9.0 4.0 True
5220 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL C21H16BrN5O2 2.0 7.0 450.3 4.63 114.85 5.0 5.0 True
5221 ERB-196 C17H10FNO2 2.0 3.0 279.27 3.93 64.25 1.0 5.0 True
5222 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE C24H24N6O 2.0 5.0 412.5 3.63 77.15 4.0 4.0 True
5223 N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE C16H16N4O 2.0 2.0 280.33 2.77 64.78 3.0 4.0 True
5224 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide C16H22ClN3O2 2.0 3.0 323.82 1.68 75.43 5.0 4.0 True
5225 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE C21H22F2N6O 1.0 6.0 412.44 2.47 98.08 2.0 4.0 True
5226 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE C15H25N3O 2.0 3.0 263.38 0.85 72.35 3.0 3.0 True
5227 (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE C6H11O6P 3.0 4.0 210.12 0.86 104.06 5.0 4.0 True
5228 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea C24H25N5O 3.0 4.0 399.5 5.55 84.97 3.0 4.0 False
5229 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea C20H23N5O 3.0 4.0 349.44 4.4 84.97 3.0 4.0 True
5230 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE C17H20N2O2 3.0 3.0 284.36 2.95 61.36 5.0 4.0 True
5231 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid C11H10F3NO3 1.0 3.0 261.2 2.53 58.89 5.0 4.0 True
5232 N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL C26H33N3O5 3.0 5.0 467.57 2.4 107.97 9.0 4.0 True
5233 [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid C16H23N3O6S 3.0 5.0 385.44 1.31 125.04 3.0 4.0 True
5234 (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE C22H21N5O3 2.0 6.0 403.44 2.09 96.01 0.0 5.0 True
5235 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one C12H12N6OS 1.0 7.0 288.34 0.9 89.35 2.0 5.0 True
5236 (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE C15H16N2O 1.0 2.0 240.31 3.21 41.99 4.0 4.0 True
5237 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE C8H7ClFN5O4S3 3.0 8.0 387.83 0.36 158.13 4.0 4.0 False
5238 (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide C15H12F3IN2O3 2.0 4.0 452.17 2.67 70.92 5.0 4.0 True
5239 Decylsulfonic acid C10H22O3S 1.0 2.0 222.35 3.01 54.37 9.0 4.0 True
5240 1-Dodecanol C12H26O 1.0 1.0 186.34 3.9 20.23 10.0 5.0 False
5241 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide C25H16F2N4O3 2.0 5.0 458.42 5.04 89.01 5.0 4.0 False
5242 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol C23H22ClN3O2 2.0 5.0 407.9 5.64 71.18 7.0 5.0 False
5243 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol C13H12N4O 2.0 5.0 240.27 1.92 76.96 1.0 5.0 True
5244 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE C20H26N6O2S 3.0 7.0 414.54 2.22 127.23 5.0 4.0 True
5245 1-[4-(hydroxymethyl)phenyl]guanidine C8H11N3O 4.0 2.0 165.2 0.48 82.13 2.0 4.0 True
5246 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL C10H16O2 1.0 2.0 168.24 1.54 37.3 4.0 5.0 True
5247 p-Cumylphenol C15H16O 1.0 1.0 212.29 3.72 20.23 2.0 5.0 True
5248 (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid C15H22O2 1.0 1.0 234.34 3.48 37.3 1.0 5.0 True
5249 (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE C13H17NO5S 1.0 7.0 299.35 0.99 81.7 7.0 4.0 True
5250 (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid C20H29NO3 2.0 3.0 331.46 3.43 72.55 9.0 5.0 True
5251 ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate C7H9N3O3 2.0 6.0 183.17 -0.06 98.33 2.0 4.0 True
5252 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID C14H7Cl2NO3 1.0 3.0 308.12 4.5 63.33 2.0 4.0 True
5253 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID C24H23ClN2O4 1.0 5.0 438.91 5.34 77.49 8.0 5.0 False
5254 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide C21H25N5O2 2.0 6.0 379.46 2.97 81.07 6.0 4.0 True
5255 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE C25H30N2O3 2.0 3.0 406.53 3.04 64.01 8.0 4.0 True
5256 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide C18H26ClN3O2 2.0 3.0 351.88 2.32 75.43 6.0 4.0 True
5257 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE C15H20O4 0.0 4.0 264.32 2.37 68.28 12.0 5.0 False
5258 (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide C12H9F6N3OS 3.0 4.0 357.28 3.02 78.91 4.0 4.0 True
5259 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE C15H17ClN2O2 0.0 4.0 292.77 2.91 36.28 5.0 5.0 True
5260 naphthalene-1,2,4,5,7-pentol C10H8O5 5.0 5.0 208.17 1.37 101.15 0.0 5.0 True
5261 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE C22H24N6O3 1.0 8.0 420.47 2.03 94.4 6.0 4.0 True
5262 (4-fluorophenyl)(pyridin-4-yl)methanone C12H8FNO 0.0 2.0 201.2 2.45 29.96 2.0 4.0 True
5263 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE C16H15N3 3.0 1.0 249.32 3.43 65.66 2.0 5.0 True
5264 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide C21H24ClN3O2 2.0 3.0 385.89 2.52 75.43 6.0 4.0 True
5265 Eribaxaban C24H22ClFN4O4 2.0 5.0 484.92 3.89 92.67 5.0 4.0 True
5266 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID C20H27N2O6PS 4.0 5.0 454.49 2.54 146.79 10.0 4.0 False
5267 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid C22H15NO6 2.0 4.0 389.36 2.83 111.98 5.0 4.0 True
5268 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE C16H15N3 3.0 1.0 249.32 3.43 65.66 2.0 5.0 True
5269 (2R)-2-benzyl-3-nitropropanoic acid C10H11NO4 1.0 3.0 209.2 1.21 80.44 5.0 5.0 True
5270 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE C23H17F3N4O 2.0 4.0 422.41 5.46 80.9 3.0 4.0 False
5271 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid C18H32O3 2.0 2.0 296.45 4.86 57.53 14.0 5.0 False
5272 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE C16H11NO3 2.0 4.0 265.27 3.58 77.39 2.0 5.0 True
5273 (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID C13H16IO6P 3.0 3.0 426.14 2.63 111.9 8.0 4.0 True
5274 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide C17H24N4O2 3.0 3.0 316.41 1.38 99.28 6.0 4.0 True
5275 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide C19H18N4O 3.0 3.0 318.38 2.83 83.9 4.0 3.0 True
5276 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) C9H22O7P2 5.0 3.0 304.22 1.74 135.29 9.0 5.0 True
5277 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine C19H18N4O2 2.0 6.0 334.38 3.43 96.28 2.0 5.0 True
5278 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide C24H24N4O2S 2.0 5.0 432.55 5.12 83.98 5.0 4.0 False
5279 (1R)-3-chloro-1-phenylpropan-1-ol C9H11ClO 1.0 1.0 170.64 2.35 20.23 3.0 5.0 True
5280 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID C13H8F2O2 1.0 1.0 234.2 3.33 37.3 2.0 4.0 True
5281 N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide C19H28N4O2 3.0 3.0 344.46 2.01 99.28 7.0 4.0 True
5282 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL C13H9NO4 3.0 5.0 243.22 2.61 86.72 1.0 5.0 True
5283 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide C21H15ClF3N5O2 3.0 5.0 461.83 5.53 91.93 5.0 4.0 False
5284 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE C17H30FN3O2 1.0 3.0 327.44 1.56 66.64 4.0 4.0 True
5285 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide C19H22N6O3 3.0 7.0 382.42 2.13 109.65 6.0 4.0 True
5286 (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide C13H19N5S 1.0 4.0 277.4 1.63 57.22 3.0 5.0 True
5287 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide C22H26N4O2 3.0 3.0 378.48 2.21 99.28 7.0 4.0 True
5288 (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol C14H17NO3S2 1.0 4.0 311.43 1.78 46.61 4.0 3.0 True
5289 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide C18H17N3O 2.0 2.0 291.35 3.62 57.78 4.0 5.0 True
5290 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide C19H18F3NO6S 2.0 6.0 445.42 3.33 101.93 5.0 4.0 True
5291 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid C9H9FO4 3.0 3.0 200.16 0.3 77.76 3.0 5.0 True
5292 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide C17H25N5O2 4.0 4.0 331.42 0.32 125.3 6.0 4.0 True
5293 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE C18H21N5O 2.0 5.0 323.4 4.06 75.72 5.0 5.0 True
5294 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide C18H12Br2N2O3 3.0 4.0 464.11 4.54 81.92 3.0 4.0 True
5295 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide C14H9Br2ClN2O3 3.0 4.0 448.5 4.04 81.92 3.0 4.0 True
5296 (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid C13H17NO6S 3.0 4.0 315.35 0.84 120.77 7.0 4.0 True
5297 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID C10H8O4 2.0 3.0 192.17 0.87 66.76 1.0 4.0 True
5298 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE C25H17Cl2N5O 0.0 6.0 474.35 5.84 87.52 6.0 5.0 False
5299 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate C16H21NO5S2 1.0 5.0 371.48 2.76 103.53 4.0 4.0 True
5300 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid C22H13Cl2N3O4 5.0 2.0 454.27 6.01 121.97 4.0 4.0 False
5301 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE C18H14ClN3O4 4.0 5.0 371.78 3.6 115.31 4.0 4.0 True
5302 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL C21H23ClN4O4S 3.0 7.0 462.96 2.87 109.76 5.0 4.0 True
5303 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE C16H20ClN5O3 5.0 6.0 365.82 1.3 113.51 4.0 4.0 True
5304 (2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine C25H22N4O 1.0 5.0 394.48 4.89 73.39 6.0 5.0 True
5305 N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide C20H39NO3 3.0 3.0 341.54 4.1 69.56 16.0 5.0 False
5306 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide C23H24ClN3O5 3.0 7.0 457.91 3.66 108.06 6.0 4.0 True
5307 JNJ-27390467 C26H24N2O3 1.0 4.0 412.49 3.7 68.7 2.0 3.0 True
5308 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide C24H25N5O 2.0 5.0 399.5 4.32 85.83 7.0 5.0 True
5309 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE C19H17ClN2O5 3.0 6.0 388.81 3.83 104.82 5.0 4.0 True
5310 Hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester C16H27O3P 1.0 2.0 298.36 4.65 46.53 10.0 4.0 False
5311 Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester C16H27O3P 1.0 2.0 298.36 4.65 46.53 10.0 4.0 False
5312 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE C22H25N5O 2.0 6.0 375.48 4.01 91.98 6.0 5.0 True
5313 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) C12H18N4 0.0 4.0 218.3 2.34 35.64 7.0 5.0 True
5314 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide C21H23Cl2N5O2S 2.0 7.0 480.42 4.47 93.37 7.0 4.0 True
5315 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE C19H20ClN3O3S2 1.0 5.0 437.97 4.04 90.27 6.0 4.0 True
5316 N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA C17H17N3O3 2.0 4.0 311.34 2.63 85.59 5.0 4.0 True
5317 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile C22H15Cl2N3O 0.0 3.0 408.29 4.76 67.89 3.0 5.0 True
5318 Bisphenol A C15H16O2 2.0 2.0 228.29 3.42 40.46 2.0 5.0 True
5319 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one C23H24N4O5S 2.0 8.0 468.54 3.04 122.88 6.0 4.0 True
5320 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA C19H22N6O2 4.0 4.0 366.43 2.77 102.15 3.0 4.0 True
5321 (2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine C23H21N5O 2.0 5.0 383.46 3.6 89.18 6.0 5.0 True
5322 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide C15H12Br2N2O4 3.0 5.0 444.08 3.4 91.15 4.0 4.0 True
5323 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid C15H27N3O2S 2.0 4.0 313.47 4.52 78.87 13.0 5.0 False
5324 (2S)-2-(1H-indol-3-yl)hexanoic acid C14H17NO2 2.0 1.0 231.29 3.53 53.09 5.0 5.0 True
5325 (2S)-2-(1H-indol-3-yl)pentanoic acid C13H15NO2 2.0 1.0 217.27 3.14 53.09 4.0 5.0 True
5326 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid C21H30N2O4 3.0 3.0 374.48 4.81 91.42 9.0 4.0 True
5327 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol C19H17N5O 2.0 6.0 331.38 2.9 75.34 5.0 5.0 True
5328 (1R,2R,3R,4S,5R)-4-(Benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol C13H19NO3S 4.0 5.0 269.37 -0.03 72.72 4.0 5.0 True
5329 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid C20H19F3N2O3 2.0 2.0 392.38 4.82 69.64 3.0 4.0 True
5330 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE C16H13ClN2O2S 3.0 3.0 332.81 3.27 65.12 2.0 4.0 True
5331 (R)-Atenolol C14H22N2O3 3.0 4.0 266.34 0.45 84.58 8.0 5.0 True
5332 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE C17H18N2O4 4.0 5.0 314.34 2.0 116.14 6.0 5.0 True
5333 {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID C19H21NO7S 2.0 6.0 407.44 2.02 119.0 8.0 4.0 True
5334 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID C15H14N4O6 3.0 7.0 346.3 0.16 146.2 8.0 4.0 False
5335 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide C17H22N4O2S 3.0 5.0 346.46 3.27 83.12 6.0 4.0 True
5336 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone C20H23FN2O 0.0 2.0 326.42 4.46 33.2 2.0 4.0 True
5337 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine C20H28F2N4O4S 3.0 7.0 458.53 0.99 113.76 7.0 4.0 True
5338 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine C21H25ClFN3O3S 1.0 6.0 453.97 4.8 99.08 7.0 4.0 True
5339 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide C20H16F2N4O3 3.0 5.0 398.37 3.63 106.34 5.0 4.0 True
5340 D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide C19H29N5O2 4.0 4.0 359.47 0.95 125.3 7.0 4.0 True
5341 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide C22H16F2N4O3 3.0 4.0 422.39 4.52 96.11 5.0 4.0 True
5342 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid C14H13Br2NO5S2 2.0 6.0 499.2 3.17 87.07 6.0 4.0 True
5343 PLX-4720 C17H14ClF2N3O3S 2.0 4.0 413.83 3.88 91.92 6.0 4.0 True
5344 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide C21H16F2N4O3S 2.0 5.0 442.45 3.9 104.81 6.0 4.0 True
5345 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine C10H14N2OS 1.0 4.0 210.3 2.01 47.61 2.0 5.0 True
5346 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile C19H20N4O2 1.0 5.0 336.39 2.68 78.25 4.0 4.0 True
5347 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine C8H10N2OS 1.0 4.0 182.25 1.23 47.61 0.0 5.0 True
5348 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide C13H17N3O2S 3.0 3.0 279.37 1.56 66.3 3.0 2.0 True
5349 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide C22H28N5O2 4.0 3.0 394.5 -0.67 127.04 7.0 4.0 True
5350 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE C24H20N2O5 3.0 6.0 416.43 3.44 100.79 5.0 4.0 True
5351 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine C17H19N3O2S 2.0 6.0 329.43 1.94 68.87 3.0 5.0 True
5352 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE C20H14N4O4 0.0 8.0 374.36 3.98 80.52 5.0 5.0 True
5353 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL C17H11NO3 2.0 4.0 277.28 4.06 66.49 1.0 5.0 True
5354 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE C21H17ClN4O 3.0 2.0 376.85 4.66 73.57 5.0 4.0 True
5355 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE C22H23N3O3 0.0 6.0 377.44 3.64 48.75 5.0 5.0 True
5356 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE C9H7N5O 3.0 4.0 201.19 0.38 100.45 0.0 4.0 True
5357 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE C22H31N3O6S 3.0 7.0 465.57 2.42 125.04 6.0 3.0 True
5358 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole C17H13FN2O4S 0.0 7.0 360.37 3.91 66.61 5.0 5.0 True
5359 (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine C18H21N5O2 1.0 5.0 339.4 0.65 92.42 2.0 4.0 True
5360 (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline C10H13NO2S 2.0 3.0 211.29 1.26 46.17 1.0 4.0 True
5361 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one C15H19FN2O2S 2.0 4.0 310.39 2.64 61.69 3.0 4.0 True
5362 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE C20H28N2O2 1.0 3.0 328.46 3.23 45.33 7.0 4.0 True
5363 N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE C24H33N3O4S 1.0 6.0 459.61 3.0 102.59 2.0 4.0 True
5364 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide C20H14N6O2 3.0 5.0 370.37 3.86 112.49 4.0 5.0 True
5365 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine C16H13F3N4 1.0 4.0 318.3 2.52 56.73 1.0 5.0 True
5366 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate C21H21N3O5S 4.0 6.0 427.48 2.46 142.57 8.0 3.0 False
5367 (1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate C18H21BN4O5 3.0 7.0 384.2 -0.64 142.28 7.0 4.0 False
5368 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE C19H17NO7S 3.0 7.0 403.41 2.43 128.28 2.0 4.0 True
5369 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE C24H26N4O 3.0 3.0 386.5 3.85 77.91 4.0 5.0 True
5370 (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE C20H21N3O5 3.0 5.0 383.4 1.49 100.13 4.0 4.0 True
5371 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide C21H24FN3O2 2.0 3.0 369.44 2.0 75.43 6.0 4.0 True
5372 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID C16H12BrClFNO4 2.0 3.0 416.63 3.64 75.63 6.0 4.0 True
5373 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE C21H16N4O4 0.0 8.0 388.38 4.28 80.52 5.0 5.0 True
5374 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID C16H13ClN2O6 2.0 5.0 364.74 2.64 118.77 7.0 4.0 True
5375 3-Fluoro-4-{[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid C23H26FNO4 3.0 3.0 399.46 4.55 86.63 4.0 4.0 True
5376 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL C14H10O3 2.0 3.0 226.23 3.51 53.6 1.0 5.0 True
5377 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE C14H12N2O2 2.0 2.0 240.26 0.83 65.45 2.0 5.0 True
5378 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID C17H13NO7 3.0 6.0 343.29 1.82 125.65 6.0 5.0 True
5379 (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE C17H15IN2O2 1.0 3.0 406.22 4.18 65.88 4.0 4.0 True
5380 (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol C20H20F2O4 2.0 4.0 362.37 4.51 58.92 3.0 5.0 True
5381 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL C12H14N4O3 3.0 6.0 262.27 0.87 114.31 5.0 5.0 True
5382 2-(cyclohexylamino)benzoic acid C13H17NO2 2.0 2.0 219.28 3.13 49.33 3.0 4.0 True
5383 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide C18H14IN3O3 2.0 5.0 447.23 2.8 106.14 5.0 4.0 True
5384 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide C13H8FN3O3 2.0 5.0 273.22 1.16 112.21 1.0 4.0 True
5385 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide C24H24N6O2 3.0 7.0 428.5 3.69 129.04 6.0 4.0 True
5386 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide C17H22N8O 4.0 7.0 354.42 1.38 148.49 5.0 5.0 False
5387 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide C20H25N9O 2.0 9.0 407.48 1.12 140.04 3.0 5.0 False
5388 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide C14H9Br3N2O3 3.0 4.0 492.95 4.15 81.92 3.0 4.0 True
5389 (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol C17H18Cl2N6O4 5.0 10.0 441.28 0.94 151.57 5.0 5.0 False
5390 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide C16H14ClF2IN2O4 4.0 5.0 498.65 2.98 90.82 7.0 4.0 True
5391 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID C13H8Cl2O3 2.0 2.0 283.11 4.06 57.53 2.0 4.0 True
5392 N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide C17H26N2O3S 2.0 3.0 338.47 2.13 89.26 7.0 4.0 True
5393 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine C21H27N3O4S 0.0 5.0 417.53 3.79 83.76 4.0 4.0 True
5394 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide C8H8N4O4S3 2.0 7.0 320.38 -0.01 132.11 4.0 4.0 True
5395 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER C14H17N2O2 0.0 3.0 245.3 2.08 45.37 3.0 4.0 True
5396 5'-S-ethyl-5'-thioadenosine C12H17N5O3S 3.0 9.0 311.37 -0.22 119.31 4.0 5.0 True
5397 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID C24H23F3N2O5 1.0 6.0 476.45 5.69 86.72 10.0 5.0 False
5398 (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL C22H23F4N5O2 3.0 7.0 465.45 4.42 82.54 9.0 5.0 True
5399 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione C11H9N5O2 1.0 5.0 243.23 0.04 91.84 3.0 4.0 True
5400 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide C18H22ClN3O3S 1.0 4.0 395.91 3.26 79.37 7.0 4.0 True
5401 (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid C11H11NO4 2.0 3.0 221.21 0.83 77.84 2.0 4.0 True
5402 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione C16H12N4O2S 1.0 6.0 324.37 3.75 68.87 3.0 4.0 True
5403 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE C20H26N6O3 3.0 7.0 398.47 1.51 136.46 5.0 4.0 True
5404 3-(INDOL-3-YL) LACTATE C11H11NO3 3.0 2.0 205.21 1.16 73.32 3.0 5.0 True
5405 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL C22H32N2O 2.0 3.0 340.51 4.11 37.19 5.0 5.0 True
5406 N-{3-[4-Hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide C20H23N5O6S2 3.0 9.0 493.57 1.59 151.34 6.0 4.0 False
5407 Lidorestat C18H11F3N2O2S 1.0 4.0 376.36 4.34 55.12 4.0 4.0 True
5408 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE C20H24N2O2 1.0 2.0 324.42 3.64 43.78 1.0 4.0 True
5409 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine C19H12Cl2N6S 1.0 7.0 427.32 5.28 78.9 5.0 5.0 False
5410 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE C16H12ClN3O2S 3.0 3.0 345.81 3.18 73.99 2.0 4.0 True
5411 (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE C17H22N4O4S 1.0 7.0 378.45 1.19 119.39 5.0 4.0 True
5412 (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID C21H32N2O9S 3.0 8.0 488.56 2.47 157.33 11.0 4.0 False
5413 m-Hydroxyhippuric acid C9H9NO4 3.0 3.0 195.17 0.21 86.63 3.0 4.0 True
5414 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid C21H21F4NO4 2.0 3.0 427.39 4.44 75.63 8.0 4.0 True
5415 (R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenethyl)guanidine C12H18BN3O3 3.0 4.0 263.11 -1.39 103.09 5.0 5.0 True
5416 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE C18H19F6N5 1.0 5.0 419.37 3.19 59.97 2.0 5.0 True
5417 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one C13H18N2O2S 0.0 5.0 266.37 2.13 42.43 1.0 4.0 True
5418 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER C21H19N3O4 4.0 5.0 377.4 3.18 125.5 4.0 4.0 True
5419 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE C23H24N6 3.0 4.0 384.49 3.75 97.52 4.0 5.0 True
5420 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE C23H23N3O2 3.0 3.0 373.46 4.7 88.2 5.0 3.0 True
5421 (R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenyl)guanidine C10H14BN3O3 3.0 4.0 235.05 -1.31 103.09 3.0 5.0 True
5422 (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE C20H16N2O3 3.0 3.0 332.36 3.89 74.35 3.0 4.0 True
5423 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol C13H16O3S2 1.0 4.0 284.4 2.18 43.37 6.0 3.0 True
5424 TO-901317 C17H12F9NO3S 1.0 3.0 481.34 4.76 57.61 5.0 4.0 True
5425 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE C17H17F6N5O 1.0 5.0 421.35 2.58 77.04 4.0 4.0 True
5426 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL C11H8F9NO 2.0 2.0 341.17 3.97 32.26 3.0 5.0 True
5427 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide C23H29N3O2 2.0 3.0 379.5 2.66 75.43 7.0 4.0 True
5428 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide C22H27NO7 1.0 7.0 417.46 2.91 84.48 1.0 4.0 True
5429 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID C17H14ClFN2O4 3.0 4.0 364.76 3.43 95.5 6.0 4.0 True
5430 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL C16H20O3 2.0 3.0 260.33 2.8 49.69 2.0 5.0 True
5431 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL C17H24O3 2.0 3.0 276.38 3.12 49.69 2.0 5.0 True
5432 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide C20H28N4O3 3.0 4.0 372.47 1.54 108.51 7.0 4.0 True
5433 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide C22H22ClN3O2S 3.0 4.0 427.96 5.08 88.2 7.0 4.0 False
5434 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE C18H23ClN2O2 1.0 2.0 334.85 3.77 49.41 3.0 4.0 True
5435 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide C21H30N4O3 3.0 4.0 386.5 1.93 108.51 7.0 4.0 True
5436 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE C22H30F2N6O2 1.0 6.0 448.52 1.9 96.83 5.0 4.0 True
5437 {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID C14H10ClN3O4S 1.0 7.0 351.77 1.41 94.19 4.0 4.0 True
5438 1-(2,2'-bithiophen-5-yl)methanamine C9H9NS2 1.0 3.0 195.31 2.94 26.02 2.0 5.0 True
5439 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide C21H30N4O2 3.0 3.0 370.5 2.55 99.28 7.0 4.0 True
5440 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE C12H8N2O2 2.0 3.0 212.21 1.31 72.19 0.0 4.0 True
5441 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide C18H18Br2N2O3 3.0 4.0 470.16 4.68 81.92 3.0 4.0 True
5442 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide C14H9Br3N2O3 3.0 4.0 492.95 4.15 81.92 3.0 4.0 True
5443 N-[4-(benzyloxy)phenyl]glycinamide C15H16N2O2 2.0 3.0 256.3 2.16 64.35 5.0 4.0 True
5444 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL C13H15ClN4O2 4.0 5.0 294.74 1.55 84.41 2.0 5.0 True
5445 Mirdametinib C16H14F3IN2O4 4.0 5.0 482.2 2.47 90.82 7.0 4.0 True
5446 (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid C18H20N2O4 3.0 4.0 328.37 2.4 101.65 8.0 4.0 True
5447 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE C9H12O3P 0.0 3.0 199.17 1.21 49.36 4.0 4.0 True
5448 4-amino-N-[4-(benzyloxy)phenyl]butanamide C17H20N2O2 2.0 3.0 284.36 2.94 64.35 7.0 4.0 True
5449 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide C18H20ClN5O2S 4.0 4.0 405.91 1.55 136.59 8.0 4.0 True
5450 SKF-91488 C7H17N3S 2.0 3.0 175.3 0.95 53.11 5.0 5.0 True
5451 (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE C23H22N4O 2.0 4.0 370.46 4.08 76.82 7.0 5.0 True
5452 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID C13H9FO2 1.0 1.0 216.21 3.19 37.3 2.0 4.0 True
5453 Isoferulic acid C10H10O4 2.0 3.0 194.19 1.5 66.76 3.0 5.0 True
5454 4-(4-FLUOROBENZYL)PIPERIDINE C12H16FN 1.0 1.0 193.26 2.37 12.03 2.0 5.0 True
5455 (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid C22H32O3 2.0 2.0 344.5 5.52 57.53 14.0 5.0 False
5456 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE C12H9IN2O4 3.0 4.0 372.12 1.36 99.52 3.0 4.0 True
5457 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE C24H25F2N5O3 2.0 7.0 469.49 3.65 116.59 7.0 5.0 True
5458 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID C8H9NO4S 2.0 3.0 215.23 0.76 83.47 3.0 4.0 True
5459 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide C14H15ClN2O4S2 1.0 4.0 374.87 1.81 97.54 5.0 4.0 True
5460 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE C14H18NO6P 3.0 5.0 327.27 1.71 101.15 4.0 5.0 True
5461 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE C24H22N6O4 2.0 8.0 458.48 1.65 116.76 5.0 4.0 True
5462 Hymecromone C10H8O3 1.0 3.0 176.17 1.81 50.44 0.0 4.0 True
5463 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL C16H11ClO2 2.0 2.0 270.72 4.57 40.46 1.0 5.0 True
5464 3-Carbamimidamido-1,1-diphenylurea C14H15N5O 3.0 2.0 269.31 1.72 96.74 3.0 4.0 True
5465 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE C17H23N3O5S2 3.0 7.0 413.52 0.42 121.96 5.0 3.0 True
5466 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine C15H15N3O 2.0 2.0 253.31 2.02 81.47 4.0 4.0 True
5467 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE C20H23NO 0.0 1.0 293.41 4.09 20.31 3.0 4.0 True
5468 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C22H20N6O 1.0 7.0 384.44 2.57 97.58 6.0 5.0 True
5469 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid C17H18N4O3 3.0 6.0 326.36 2.28 99.75 6.0 5.0 True
5470 O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE C18H22N6O3S 3.0 7.0 402.48 2.7 135.88 6.0 4.0 True
5471 {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID C21H21N5O5S 2.0 8.0 455.5 3.06 144.24 8.0 4.0 False
5472 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE C17H21ClN6 2.0 6.0 344.85 4.35 67.14 6.0 5.0 True
5473 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine C11H17NO 1.0 2.0 179.26 2.03 35.25 3.0 5.0 True
5474 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID C13H9BrO5S 2.0 4.0 357.18 3.34 83.83 5.0 4.0 True
5475 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide C22H32N4O2 3.0 3.0 384.52 2.94 99.28 7.0 4.0 True
5476 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA C15H14N4O2 3.0 2.0 282.3 0.62 100.34 3.0 5.0 True
5477 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide C22H27N3O2 2.0 3.0 365.48 2.17 75.43 6.0 4.0 True
5478 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE C12H9ClN2O3S2 1.0 4.0 328.8 2.25 66.48 2.0 4.0 True
5479 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE C22H31FN6O2 1.0 6.0 430.53 1.61 96.83 5.0 4.0 True
5480 BX-528 C23H33N2O6PS 4.0 5.0 496.57 3.12 146.79 13.0 4.0 False
5481 (2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide C18H19N5O2 1.0 3.0 337.38 3.0 86.49 4.0 4.0 True
5482 Neflamapimod C19H9Cl2F2N3OS 0.0 5.0 436.27 5.49 47.26 3.0 4.0 False
5483 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid C13H11NO4S 1.0 4.0 277.3 3.34 80.44 5.0 4.0 True
5484 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine C22H22N4O 2.0 5.0 358.45 3.78 87.05 3.0 4.0 True
5485 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine C23H24N4O 2.0 5.0 372.47 4.09 87.05 3.0 4.0 True
5486 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine C24H26N4O 2.0 5.0 386.5 4.4 87.05 3.0 4.0 True
5487 D-phenylalanyl-N-benzyl-L-prolinamide C21H25N3O2 2.0 3.0 351.45 1.86 75.43 6.0 4.0 True
5488 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine C24H26N4O 2.0 5.0 386.5 4.4 87.05 3.0 4.0 True
5489 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE C25H27N3O4 2.0 5.0 433.51 3.51 91.76 6.0 4.0 True
5490 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE C25H26N4O 2.0 5.0 398.51 4.48 53.33 6.0 5.0 True
5491 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate C24H24N2O5 2.0 6.0 420.47 3.35 97.75 7.0 4.0 True
5492 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one C19H17ClFN3O3 0.0 5.0 389.81 2.81 64.43 4.0 4.0 True
5493 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one C13H14FN5O 3.0 4.0 275.29 1.24 96.69 3.0 4.0 True
5494 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME C17H13NO2 2.0 3.0 263.3 4.02 52.82 2.0 5.0 True
5495 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one C17H14N2O2 1.0 2.0 278.31 3.5 62.02 2.0 4.0 True
5496 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide C19H15FN6O 2.0 5.0 362.37 3.49 96.45 3.0 4.0 True
5497 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine C19H24N4O3 2.0 7.0 356.43 2.3 105.51 4.0 4.0 True
5498 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE C16H20F3N3O2 2.0 3.0 343.35 1.1 75.43 4.0 4.0 True
5499 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE C17H22N2O2 1.0 2.0 286.38 2.81 49.41 3.0 4.0 True
5500 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione C21H20BrN3O2 2.0 4.0 426.31 3.77 61.44 4.0 4.0 True
5501 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE C21H27N2O7P 4.0 6.0 450.43 3.38 148.18 10.0 4.0 False
5502 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE C13H13N3O 1.0 3.0 227.27 2.21 50.68 1.0 4.0 True
5503 Tamatinib C22H23FN6O5 3.0 10.0 470.46 3.63 128.75 7.0 4.0 True
5504 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE C12H19NO6 2.0 5.0 273.29 -0.07 105.23 7.0 4.0 True
5505 5-phenyl-1H-indazol-3-amine C13H11N3 2.0 2.0 209.25 2.81 54.7 1.0 5.0 True
5506 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide C17H20N4O2S 3.0 4.0 344.44 2.89 100.87 3.0 4.0 True
5507 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE C17H15FN4O 4.0 3.0 310.33 2.91 82.94 4.0 4.0 True
5508 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine C13H12N6 1.0 6.0 252.28 1.76 68.0 3.0 5.0 True
5509 N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE C22H23Cl2N5O2S 3.0 7.0 492.43 3.0 89.85 7.0 4.0 True
5510 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE C19H21N3O3 2.0 5.0 339.4 3.13 89.5 4.0 4.0 True
5511 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile C19H20N8 4.0 7.0 360.43 3.67 114.34 7.0 5.0 True
5512 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE C14H10Cl2N2O3S4 1.0 6.0 453.42 3.72 66.48 5.0 3.0 True
5513 5'-FLUORO-2',5'-DIDEOXYADENOSINE C10H12FN5O2 2.0 7.0 253.24 0.03 99.08 2.0 5.0 True
5514 5-(2-hydroxyethyl)nonane-1,9-diol C11H24O3 3.0 3.0 204.31 1.31 60.69 10.0 5.0 False
5515 (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid C20H30O3 2.0 2.0 318.46 4.96 57.53 13.0 5.0 False
5516 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE C11H13IN4O3 3.0 7.0 376.15 0.26 106.42 1.0 5.0 True
5517 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE C20H27N5O3 2.0 7.0 385.47 2.41 116.59 6.0 4.0 True
5518 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide C18H18N4O2S 2.0 5.0 354.44 3.57 83.98 5.0 4.0 True
5519 1-Naphthylamine-5-sulfonic acid C10H9NO3S 2.0 3.0 223.25 1.67 80.39 1.0 4.0 True
5520 (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID C20H30O5 2.0 4.0 350.46 3.46 91.67 12.0 4.0 False
5521 5-PENTYL-2-PHENOXYPHENOL C17H20O2 1.0 2.0 256.35 4.92 29.46 6.0 5.0 True
5522 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide C19H16BrN5O 1.0 5.0 410.28 3.71 69.16 4.0 5.0 True
5523 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide C17H16ClN3O2 3.0 2.0 329.79 3.14 73.99 2.0 4.0 True
5524 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide C21H18F2N2O 2.0 2.0 352.38 3.97 69.11 5.0 5.0 True
5525 (2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid C19H24N3O4P 4.0 3.0 389.39 2.66 139.0 9.0 4.0 True
5526 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide C24H20N4O2 2.0 5.0 396.45 5.13 76.14 7.0 5.0 False
5527 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione C16H26N2O3S 1.0 5.0 326.46 3.08 64.09 6.0 4.0 True
5528 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID C15H12ClNO4 2.0 3.0 305.72 3.06 75.63 5.0 4.0 True
5529 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE C23H24N6O2S 2.0 7.0 448.55 3.31 86.26 5.0 4.0 True
5530 CP-744809 C13H9ClN2O4S 1.0 5.0 324.75 2.31 93.03 2.0 4.0 True
5531 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE C17H20Cl2N2O2 1.0 2.0 355.27 4.11 49.41 3.0 4.0 True
5532 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid C29H24N2O4 2.0 4.0 464.52 5.13 88.52 6.0 5.0 False
5533 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide C21H30ClN3O2 2.0 3.0 391.94 3.24 75.43 6.0 4.0 True
5534 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE C17H21BrN2O2 1.0 2.0 365.27 3.57 49.41 3.0 4.0 True
5535 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine C18H16F3N3O2S 1.0 5.0 395.41 2.52 77.98 2.0 4.0 True
5536 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide C20H23N5O2S 3.0 7.0 397.5 3.38 100.03 6.0 4.0 True
5537 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL C18H24O3 2.0 3.0 288.39 3.29 49.69 2.0 5.0 True
5538 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine C12H13NS 1.0 2.0 203.31 3.13 12.03 3.0 5.0 True
5539 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID C13H9BrO6S 3.0 5.0 373.18 3.04 104.06 5.0 4.0 True
5540 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE C15H9NO3 2.0 4.0 251.24 3.38 77.39 1.0 5.0 True
5541 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID C24H30N2O5S 2.0 5.0 458.58 4.6 107.8 6.0 4.0 True
5542 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID C22H22F3NO5S 2.0 4.0 469.48 4.92 94.91 6.0 4.0 True
5543 (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid C17H15NO3 1.0 3.0 281.31 3.16 58.89 4.0 5.0 True
5544 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE C19H13ClN2O2 1.0 3.0 336.78 4.81 58.89 2.0 5.0 True
5545 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE C18H20ClN5O 2.0 5.0 357.85 4.71 75.72 5.0 5.0 True
5546 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE C24H21N5O 2.0 5.0 395.47 4.12 89.71 6.0 5.0 True
5547 N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE C15H24N5O7P 5.0 10.0 417.36 0.01 172.08 8.0 5.0 False
5548 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE C15H15N3 2.0 2.0 237.31 2.93 54.7 3.0 5.0 True
5549 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE C17H14N6O 5.0 4.0 318.34 2.61 127.46 3.0 4.0 True
5550 (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid C18H30O4 2.0 3.0 310.43 4.03 74.6 14.0 4.0 False
5551 (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid C18H30O4 2.0 3.0 310.43 4.03 74.6 14.0 4.0 False
5552 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine C18H14BrN5 1.0 5.0 380.25 4.17 55.11 4.0 5.0 True
5553 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE C18H24ClN3O5S2 1.0 6.0 461.99 1.53 96.02 6.0 4.0 True
5554 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE C19H17N3O2 4.0 3.0 319.36 3.39 99.2 3.0 4.0 True
5555 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL C24H25N7O 4.0 5.0 427.51 3.97 109.51 5.0 5.0 True
5556 GW-590735 C23H21F3N2O4S 2.0 5.0 478.49 5.31 88.52 7.0 4.0 False
5557 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE C24H29ClN4O2S 1.0 5.0 473.04 3.26 65.54 3.0 4.0 True
5558 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide C16H13FN2OS 1.0 3.0 300.36 3.89 52.89 2.0 4.0 True
5559 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE C12H10ClN3O2 1.0 5.0 263.68 2.09 60.05 0.0 5.0 True
5560 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE C25H35N3O6 2.0 6.0 473.57 1.55 117.34 11.0 4.0 False
5561 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE C23H27N5O3S 2.0 5.0 453.57 3.27 98.4 5.0 4.0 True
5562 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM C16H38O6P3 4.0 2.0 419.4 4.87 115.06 15.0 5.0 False
5563 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE C18H23ClN2O2 1.0 2.0 334.85 3.77 49.41 3.0 4.0 True
5564 METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE C19H31N3O6 2.0 6.0 397.47 -0.03 117.34 9.0 4.0 True
5565 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE C15H24N2O7 3.0 6.0 344.36 -0.56 134.33 9.0 4.0 True
5566 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE C18H30N2O7 3.0 6.0 386.45 0.46 134.33 11.0 4.0 False
5567 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE C21H12ClN3O3 3.0 3.0 389.8 4.09 91.06 3.0 4.0 True
5568 L-778123 C22H20ClN5O 0.0 5.0 405.89 3.31 65.16 5.0 5.0 True
5569 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA C17H22ClN5O3 2.0 6.0 379.85 3.11 88.61 7.0 4.0 True
5570 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE C22H19N3O2 3.0 2.0 357.41 2.05 99.69 4.0 5.0 True
5571 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE C15H9BrO3 2.0 3.0 317.14 3.56 57.53 1.0 5.0 True
5572 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE C22H29N3O6 3.0 5.0 431.49 0.68 128.34 9.0 4.0 True
5573 Veliparib C13H16N4O 3.0 3.0 244.3 1.26 83.8 2.0 5.0 True
5574 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan C22H22N2O5S 3.0 4.0 426.49 2.85 108.49 8.0 3.0 True
5575 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione C17H15N3O2 2.0 5.0 293.33 2.59 71.09 5.0 4.0 True
5576 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE C19H19Cl2N5OS 3.0 6.0 436.37 3.85 92.93 7.0 4.0 True
5577 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL C17H11NO3 2.0 4.0 277.28 4.06 66.49 1.0 5.0 True
5578 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone C22H21NO2S 1.0 4.0 363.48 4.78 38.33 6.0 4.0 True
5579 Nesbuvir C22H23FN2O5S 2.0 5.0 446.5 3.23 99.85 7.0 4.0 True
5580 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile C16H13ClN4 1.0 4.0 296.76 3.22 67.63 2.0 5.0 True
5581 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid C16H13NO3 1.0 3.0 267.28 2.91 58.89 4.0 4.0 True
5582 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole C21H13N3O3 5.0 2.0 355.35 4.84 104.9 1.0 4.0 True
5583 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile C18H18Cl2N4O 1.0 4.0 377.28 3.3 61.06 0.0 4.0 True
5584 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE C16H19N3O2 1.0 4.0 285.35 2.34 58.22 2.0 4.0 True
5585 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE C19H19F2N5 3.0 5.0 355.39 3.76 89.85 5.0 5.0 True
5586 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE C20H20N2O 1.0 3.0 304.39 4.12 48.14 5.0 5.0 True
5587 (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE C16H15F3N2O5S 3.0 6.0 404.37 2.02 118.72 6.0 4.0 True
5588 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA C21H18N4O2 4.0 3.0 358.4 3.77 104.03 4.0 4.0 True
5589 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE C20H19N5O3 1.0 8.0 377.4 3.58 83.32 6.0 5.0 True
5590 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine C24H27ClN4O4 1.0 8.0 470.96 5.02 77.97 8.0 5.0 False
5591 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE C20H19ClN4O5 2.0 9.0 430.85 4.37 95.99 7.0 5.0 True
5592 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE C19H20ClN5O4 2.0 9.0 417.85 4.05 99.65 8.0 5.0 True
5593 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide C17H14ClN5O4S 3.0 8.0 419.85 2.99 128.46 5.0 4.0 True
5594 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine C18H15ClN4O4S 2.0 8.0 418.86 3.75 102.44 5.0 4.0 True
5595 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE C18H16ClN5O4S 3.0 8.0 433.88 3.72 114.47 6.0 4.0 True
5596 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE C21H20ClN5O3 2.0 8.0 425.88 4.18 80.77 5.0 5.0 True
5597 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE C18H14ClN5O3 3.0 7.0 383.8 3.44 111.39 5.0 4.0 True
5598 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione C19H15ClN2O3 2.0 4.0 354.79 2.92 71.33 3.0 4.0 True
5599 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol C18H22N2O2 1.0 4.0 298.39 2.64 45.59 6.0 5.0 True
5600 1-(4-thiophen-2-ylphenyl)methanamine C11H11NS 1.0 2.0 189.28 2.87 26.02 2.0 5.0 True
5601 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline C18H22N2O 2.0 3.0 282.39 3.43 33.29 6.0 5.0 True
5602 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE C21H19N5O3S2 2.0 7.0 453.55 2.51 118.28 5.0 4.0 True
5603 1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene C10H11F3N4S 4.0 3.0 276.29 2.36 85.75 2.0 4.0 True
5604 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid C22H18BrF2O4P 2.0 2.0 495.26 5.89 74.6 7.0 4.0 False
5605 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE C22H17Cl2FN4O2 4.0 3.0 459.31 4.98 93.8 6.0 4.0 True
5606 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID C23H16N2O5 3.0 5.0 400.39 3.53 108.63 4.0 4.0 True
5607 AKI-001 C21H24N4O 2.0 2.0 348.45 4.0 64.78 1.0 4.0 True
5608 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine C19H15N5 1.0 5.0 313.36 4.14 63.59 3.0 5.0 True
5609 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE C17H15N5O2 4.0 6.0 321.34 2.77 113.16 5.0 4.0 True
5610 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID C22H29N2O6P 4.0 5.0 448.46 3.49 138.95 10.0 4.0 False
5611 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE C20H15Cl2N3O4S 2.0 6.0 464.33 5.19 107.45 5.0 4.0 False
5612 4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one C17H19F6N3O2 2.0 3.0 411.35 2.03 75.43 5.0 4.0 True
5613 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE C18H19BrN4O4 2.0 7.0 435.28 2.9 119.49 7.0 4.0 True
5614 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE C12H15ClN2O4S 2.0 4.0 318.78 1.47 100.7 3.0 4.0 True
5615 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide C25H22N2O4 1.0 5.0 414.46 5.09 69.68 6.0 4.0 False
5616 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one C21H21N3O4S 2.0 6.0 411.48 3.31 100.76 4.0 4.0 True
5617 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE C18H19N3O4 1.0 6.0 341.37 2.3 93.47 7.0 4.0 True
5618 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE C17H24ClN3O5S2 1.0 6.0 449.98 0.71 96.02 7.0 4.0 True
5619 GW-813893 C17H22ClN3O5S2 1.0 6.0 447.97 1.14 96.02 6.0 4.0 True
5620 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE C21H29N3O2 1.0 4.0 355.48 4.14 54.46 8.0 4.0 True
5621 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE C23H24N6O 1.0 7.0 400.49 2.42 80.4 3.0 4.0 True
5622 N~3~-BENZYLPYRIDINE-2,3-DIAMINE C12H13N3 2.0 3.0 199.26 2.28 50.94 3.0 5.0 True
5623 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid C11H13NO4 1.0 4.0 223.23 1.52 68.12 6.0 5.0 True
5624 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid C20H19NO2 1.0 2.0 305.38 4.27 42.23 3.0 4.0 True
5625 N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE C17H16N4 2.0 4.0 276.34 3.34 63.83 4.0 5.0 True
5626 (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID C11H12F2O5S 1.0 4.0 294.28 1.58 80.67 6.0 4.0 True
5627 BMS-564929 C14H12ClN3O3 1.0 4.0 305.72 1.42 84.64 1.0 4.0 True
5628 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL C18H13Cl2NO2 1.0 3.0 346.21 5.48 42.35 4.0 5.0 False
5629 N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide C19H16ClN3O 2.0 3.0 337.81 4.6 54.02 5.0 4.0 True
5630 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID C20H16BrNO5S 3.0 5.0 462.32 4.95 95.86 8.0 4.0 True
5631 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE C14H19FN2O5S 3.0 5.0 346.38 0.71 104.73 5.0 4.0 True
5632 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile C10H7ClN4 1.0 4.0 218.65 1.98 67.63 1.0 5.0 True
5633 4-(2-amino-1,3-thiazol-4-yl)phenol C9H8N2OS 2.0 4.0 192.24 2.1 59.14 1.0 5.0 True
5634 benzyl (2-oxopropyl)carbamate C11H13NO3 1.0 3.0 207.23 1.5 55.4 4.0 4.0 True
5635 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid C23H26FNO4 3.0 3.0 399.46 4.55 86.63 4.0 4.0 True
5636 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID C19H13NO6 3.0 4.0 351.31 2.99 115.14 3.0 4.0 True
5637 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE C21H13ClO3 1.0 3.0 348.79 5.36 46.53 2.0 4.0 False
5638 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE C24H25N5O 2.0 6.0 399.5 3.87 66.22 6.0 5.0 True
5639 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID C10H7NO5S 2.0 5.0 253.24 1.46 96.72 4.0 4.0 True
5640 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE C20H36N6O3S 5.0 8.0 440.61 0.96 152.23 14.0 4.0 False
5641 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine C19H19N5O3 1.0 8.0 365.39 2.58 97.31 6.0 5.0 True
5642 Carbazole C12H9N 1.0 0.0 167.21 3.32 15.79 0.0 5.0 True
5643 9(S)-HODE C18H32O3 2.0 2.0 296.45 4.86 57.53 14.0 5.0 False
5644 N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE C18H18N4O 2.0 5.0 306.37 3.35 73.06 5.0 5.0 True
5645 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID C12H7F3O4 1.0 3.0 272.18 3.54 59.67 3.0 4.0 True
5646 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID C11H6ClNO5 1.0 4.0 267.62 3.21 93.58 3.0 4.0 True
5647 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE C13H18ClN3O2 1.0 4.0 283.76 2.77 54.46 3.0 4.0 True
5648 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide C26H23N3O 1.0 3.0 393.49 5.47 54.88 4.0 4.0 False
5649 5-(2-CHLOROBENZYL)-2-FUROIC ACID C12H9ClO3 1.0 2.0 236.65 3.22 50.44 3.0 4.0 True
5650 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID C13H9BrClNO4S 2.0 3.0 390.64 3.6 83.47 4.0 4.0 True
5651 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one C13H12F4N2OS 1.0 3.0 320.31 3.43 41.46 2.0 4.0 True
5652 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE C16H17ClN4O3 2.0 5.0 348.79 3.72 85.37 0.0 4.0 True
5653 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE C13H7Cl3N2O3S 1.0 4.0 377.64 4.59 72.2 3.0 4.0 True
5654 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID C14H13NO4S 2.0 3.0 291.33 2.49 83.47 4.0 4.0 True
5655 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA C14H12ClN5O3 2.0 6.0 333.74 2.66 109.16 4.0 4.0 True
5656 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide C17H15ClN2O3 4.0 3.0 330.77 3.1 85.35 4.0 4.0 True
5657 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide C23H30F3N3O3 2.0 4.0 453.51 2.79 86.87 7.0 4.0 True
5658 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one C11H11NO2 1.0 3.0 189.21 1.93 38.33 2.0 5.0 True
5659 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE C15H14F2N4O2 3.0 5.0 320.3 1.83 92.65 4.0 4.0 True
5660 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE C13H10BrN5 2.0 5.0 316.16 2.62 90.71 1.0 5.0 True
5661 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID C25H27N3O2 3.0 3.0 401.51 5.01 78.01 5.0 5.0 False
5662 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE C20H15Cl2N3O5S 1.0 7.0 480.33 5.01 103.55 6.0 4.0 False
5663 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID C17H17NO4S 2.0 3.0 331.39 3.06 83.47 4.0 4.0 True
5664 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID C22H25FN2O4S 2.0 4.0 432.52 3.78 86.71 7.0 4.0 True
5665 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE C17H15N5O2 2.0 7.0 321.34 1.27 98.97 3.0 4.0 True
5666 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE C17H19N5O4S 3.0 8.0 389.44 1.09 136.3 6.0 4.0 True
5667 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide C19H11ClF3N5O2 2.0 6.0 433.78 5.29 92.94 4.0 4.0 False
5668 R-95845 C17H16Br2N2O2 2.0 3.0 440.14 4.36 72.19 5.0 4.0 True
5669 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE C20H29N5O4 4.0 6.0 403.48 0.67 125.79 6.0 4.0 True
5670 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID C13H19N2O7P 3.0 5.0 346.28 1.79 141.21 10.0 4.0 False
5671 A-620223 C16H22N4O 2.0 3.0 286.38 2.25 75.01 4.0 5.0 True
5672 p-Nitrophenylacetic acid C8H7NO4 1.0 3.0 181.15 1.22 80.44 3.0 4.0 True
5673 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE C17H16Cl2N2O2 2.0 3.0 351.23 4.14 72.19 5.0 5.0 True
5674 N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE C25H24N4O4S 2.0 7.0 476.56 4.84 106.35 9.0 4.0 True
5675 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE C23H21N3O4S 1.0 7.0 435.51 4.95 94.32 7.0 4.0 True
5676 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL C14H15N5O 2.0 6.0 269.31 2.36 89.85 2.0 5.0 True
5677 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL C21H16N4O2 3.0 4.0 356.39 4.49 86.82 3.0 5.0 True
5678 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE C19H14ClN7 3.0 6.0 375.82 3.79 116.3 4.0 5.0 True
5679 Acifluorfen C14H7ClF3NO5 1.0 4.0 361.66 4.76 89.67 4.0 4.0 True
5680 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione C9H9NO3 1.0 4.0 179.17 -0.75 57.61 0.0 4.0 True
5681 Reversine C21H27N7O 3.0 7.0 393.5 3.68 90.99 5.0 5.0 True
5682 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside C20H39NO8 5.0 9.0 421.53 0.01 143.86 11.0 5.0 False
5683 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone C15H20N2O 0.0 3.0 244.34 2.67 34.89 3.0 4.0 True
5684 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE C16H10Cl2N6O 2.0 7.0 373.2 4.17 109.74 4.0 5.0 True
5685 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL C12H26O6 1.0 6.0 266.33 0.08 66.38 15.0 5.0 False
5686 4-(2-aminoethyl)-2-cyclohexylphenol C14H21NO 2.0 2.0 219.33 2.94 46.25 3.0 5.0 True
5687 4-(2-aminoethyl)-2-ethylphenol C10H15NO 2.0 2.0 165.24 1.46 46.25 3.0 5.0 True
5688 4-(2-Aminoethyl)Benzenesulfonyl Fluoride C8H10FNO2S 1.0 3.0 203.24 0.85 60.16 3.0 4.0 True
5689 Brefeldin A C16H24O4 2.0 4.0 280.36 1.96 66.76 0.0 4.0 True
5690 (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE C19H36O10P 2.0 10.0 455.46 1.85 151.65 19.0 4.0 False
5691 (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide C16H16N2O3 2.0 4.0 284.31 1.97 71.33 5.0 4.0 True
5692 O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE C21H25N2O8P 4.0 6.0 464.41 2.27 151.26 11.0 4.0 False
5693 Apigenin C15H10O5 3.0 5.0 270.24 2.58 90.9 1.0 4.0 True
5694 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL C11H18N2O2 4.0 4.0 210.28 0.32 92.5 5.0 5.0 True
5695 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM C19H16NO4 0.0 4.0 322.34 2.97 51.06 2.0 5.0 True
5696 3-(heptyloxy)benzoic acid C14H20O3 1.0 2.0 236.31 3.73 46.53 8.0 5.0 True
5697 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE C14H23N3O 2.0 3.0 249.36 0.46 72.35 3.0 3.0 True
5698 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL C12H25NO5 4.0 6.0 263.33 -0.65 105.17 7.0 5.0 True
5699 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide C14H14N6OS2 2.0 8.0 346.44 2.57 98.72 4.0 4.0 True
5700 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide C19H15FN6OS3 1.0 9.0 458.57 4.67 85.59 6.0 4.0 True
5701 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea C19H15F3N6OS2 3.0 7.0 464.5 5.47 91.83 6.0 4.0 False
5702 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea C19H17F3N8OS 3.0 8.0 462.46 4.14 109.65 6.0 4.0 True
5703 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) C12H14N2O4S3 2.0 5.0 346.46 1.18 106.33 5.0 4.0 True
5704 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE C16H17N3O 2.0 3.0 267.33 3.67 61.8 4.0 5.0 True
5705 1-Naphthyl-L-alanine C13H13NO2 2.0 2.0 215.25 1.79 63.32 3.0 5.0 True
5706 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER C17H26N4O3 3.0 5.0 334.42 1.15 96.69 8.0 4.0 True
5707 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol C15H28N2O5 4.0 6.0 316.4 -0.18 105.75 7.0 5.0 True
5708 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE C8H10N2O2S 2.0 3.0 198.25 0.37 84.01 2.0 4.0 True
5709 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide C23H22ClN3O3S 1.0 3.0 455.97 2.97 82.6 5.0 4.0 True
5710 (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol C15H28N2O4S 4.0 6.0 332.47 0.53 96.52 7.0 5.0 True
5711 3-(10-methyl-9-anthryl)propanoic acid C18H16O2 1.0 1.0 264.32 4.32 37.3 3.0 5.0 True
5712 Boldione C19H24O2 0.0 2.0 284.4 3.86 34.14 0.0 4.0 True
5713 Anisomycin C14H19NO4 2.0 5.0 265.31 0.5 67.79 4.0 5.0 True
5714 Etiocholanedione C19H28O2 0.0 2.0 288.43 4.17 34.14 0.0 4.0 True
5715 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID) C12H13NO3S 1.0 3.0 251.31 2.15 57.61 2.0 4.0 True
5716 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE C15H22ClN3O3S 4.0 5.0 359.88 1.32 104.45 7.0 4.0 True
5717 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL C14H29NO5 4.0 6.0 291.39 0.13 105.17 9.0 5.0 True
5718 (2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol C19H26ClN7O 4.0 8.0 403.92 3.82 113.91 7.0 5.0 True
5719 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) C12H12F3NO2 1.0 2.0 259.23 1.87 46.17 4.0 4.0 True
5720 (S)-atrolactic acid C9H10O3 2.0 2.0 166.18 0.98 57.53 2.0 5.0 True
5721 N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine C17H16N8 4.0 6.0 332.37 3.44 107.2 5.0 5.0 True
5722 N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE C12H14F3NO3 3.0 3.0 277.24 0.98 69.56 4.0 5.0 True
5723 1-ACETYL-2-CARBOXYPIPERIDINE C8H13NO3 1.0 2.0 171.2 0.47 57.61 1.0 5.0 True
5724 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE C19H18N2O3 1.0 5.0 322.36 2.15 62.31 3.0 4.0 True
5725 3-(BUTYLSULPHONYL)-PROPANOIC ACID C7H14O4S 1.0 3.0 194.25 0.68 71.44 6.0 4.0 True
5726 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE C14H21N3O2 1.0 4.0 263.34 2.42 54.46 3.0 4.0 True
5727 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE C16H16N4O 2.0 4.0 280.33 1.82 91.8 4.0 4.0 True
5728 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide C13H15N5O2S2 4.0 5.0 337.43 1.68 98.91 5.0 3.0 True
5729 (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE C9H15N3O2 1.0 5.0 197.24 0.9 82.01 2.0 4.0 True
5730 Atrazine C8H14ClN5 2.0 5.0 215.69 1.78 62.73 4.0 5.0 True
5731 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE C24H21N2P 0.0 2.0 368.42 6.67 25.78 3.0 5.0 False
5732 AUROVERTIN B C25H32O8 1.0 8.0 460.52 3.1 104.43 7.0 4.0 True
5733 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid C16H8ClF5N2O5 3.0 4.0 438.69 4.18 104.73 4.0 4.0 True
5734 AVE-2865 C20H17ClF3N3O4 3.0 4.0 455.82 4.02 98.74 4.0 4.0 True
5735 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide C22H21N5O5S 4.0 7.0 467.51 1.54 156.27 5.0 4.0 False
5736 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE C13H16N2O2S 2.0 3.0 264.35 2.07 72.19 3.0 4.0 True
5737 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE C21H33N5O4 4.0 6.0 419.53 0.69 125.79 11.0 4.0 False
5738 Azoxystrobin C22H17N3O5 0.0 8.0 403.39 4.09 103.56 7.0 4.0 True
5739 Azapropazone C16H18N4O2 0.0 4.0 298.35 1.84 56.22 2.0 4.0 True
5740 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE C19H18ClF3N2O5S 2.0 5.0 478.88 3.13 103.78 5.0 4.0 True
5741 BPH-608 C20H20O7P2 5.0 3.0 434.32 3.56 135.29 6.0 5.0 True
5742 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE C19H16F2N6O 2.0 6.0 382.37 1.99 107.4 1.0 4.0 True
5743 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE C21H24N6O3S 4.0 6.0 440.53 2.02 119.22 6.0 4.0 True
5744 5-(2-METHOXYPHENYL)-2-FUROIC ACID C12H10O4 1.0 3.0 218.21 2.65 59.67 3.0 5.0 True
5745 5-(2-NITROPHENYL)-2-FUROIC ACID C11H7NO5 1.0 4.0 233.18 2.55 93.58 3.0 4.0 True
5746 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID C20H20O7P2 5.0 3.0 434.32 3.56 135.29 6.0 5.0 True
5747 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID C20H18O8P2 5.0 4.0 448.3 3.8 148.43 5.0 5.0 False
5748 PHENYLALANINE BORONIC ACID C8H12BNO2 3.0 3.0 165.0 -0.43 66.48 3.0 5.0 True
5749 1-biphenyl-2-ylmethanamine C13H13N 1.0 1.0 183.25 2.81 26.02 2.0 5.0 True
5750 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine C22H38N6O3S 4.0 10.0 466.65 2.49 131.34 15.0 5.0 False
5751 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one C21H20N2O4S 1.0 4.0 396.47 3.06 87.04 4.0 4.0 True
5752 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine C19H19FN4O4 2.0 6.0 386.38 3.43 116.3 7.0 5.0 True
5753 (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE C16H30O5 1.0 5.0 302.41 2.98 72.83 13.0 4.0 False
5754 bis(4-nitrophenyl) hydrogen phosphate C12H9N2O8P 1.0 7.0 340.18 3.06 142.04 6.0 4.0 False
5755 S-23 C18H13ClF4N2O3 2.0 4.0 416.76 4.14 82.35 5.0 4.0 True
5756 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid C16H19O7PS 3.0 4.0 386.36 3.19 121.13 8.0 4.0 True
5757 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile C18H16F3N3O5 3.0 7.0 411.34 3.05 128.65 7.0 5.0 True
5758 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide C17H10F8N2O5 2.0 5.0 474.26 4.08 101.7 6.0 4.0 True
5759 Andarine C19H18F3N3O6 3.0 6.0 441.36 3.34 130.8 7.0 4.0 True
5760 Tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate C16H16K3O6PS 0.0 6.0 484.63 -7.53 120.39 7.0 4.0 True
5761 Sobetirome C20H24O4 2.0 3.0 328.41 4.19 66.76 6.0 5.0 True
5762 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) C20H20O8P2 5.0 4.0 450.32 3.4 144.52 7.0 5.0 False
5763 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine C14H15NO2 0.0 3.0 229.28 2.98 31.35 4.0 5.0 True
5764 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine C14H15NO2 0.0 3.0 229.28 2.98 31.35 4.0 5.0 True
5765 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid C18H19BrN2O5S 2.0 4.0 455.33 3.43 103.78 7.0 4.0 True
5766 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one C21H18N4OS 2.0 5.0 374.47 4.36 66.91 1.0 4.0 True
5767 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one C13H15N3O2S 3.0 5.0 277.35 1.39 76.38 2.0 4.0 True
5768 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate C17H23N3O7 5.0 8.0 381.39 -0.05 149.71 6.0 4.0 False
5769 (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE C11H21N3O4 3.0 4.0 259.31 0.11 96.53 5.0 4.0 True
5770 HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE C21H23N5O7 5.0 7.0 457.44 0.52 179.77 10.0 4.0 False
5771 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE C20H16O3 3.0 3.0 304.35 2.9 60.69 0.0 5.0 True
5772 N-(1-PHENYL-PROPYL)-FORMAMIDE C10H13NO 1.0 1.0 163.22 1.88 29.1 4.0 5.0 True
5773 5-Benzylacyclouridine C14H16N2O4 2.0 5.0 276.29 0.09 84.32 6.0 4.0 True
5774 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE C21H22N2O6 3.0 7.0 398.42 1.38 113.78 9.0 4.0 True
5775 4-TERT-BUTYLBENZENESULFONIC ACID C10H14O3S 1.0 2.0 214.29 2.23 54.37 1.0 4.0 True
5776 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID C19H17N3O3 2.0 4.0 335.36 2.17 93.43 4.0 4.0 True
5777 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide C17H14N2O2 2.0 3.0 278.31 3.65 73.12 3.0 4.0 True
5778 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE C19H19N3O2 2.0 4.0 321.38 2.64 77.12 3.0 4.0 True
5779 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE C13H9Br2N3O3 3.0 5.0 415.04 2.78 94.81 3.0 4.0 True
5780 N-(biphenyl-4-ylsulfonyl)-D-leucine C18H21NO4S 2.0 3.0 347.44 3.13 83.47 7.0 4.0 True
5781 5beta-dihydrotestosterone C19H30O2 1.0 2.0 290.45 3.96 37.3 0.0 4.0 True
5782 (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid C19H24NO4P 3.0 3.0 361.38 3.12 100.62 9.0 4.0 True
5783 N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide C14H20N4O2 3.0 3.0 276.34 0.43 110.57 7.0 4.0 True
5784 (R)-minalrestat C19H11BrF2N2O4 1.0 4.0 449.21 2.19 83.55 2.0 4.0 True
5785 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA C18H17BrFN3O3 3.0 4.0 422.25 3.96 91.32 5.0 4.0 True
5786 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one C9H8N6O 4.0 5.0 216.2 -0.04 126.47 0.0 4.0 True
5787 alpha-Naphthoflavone C19H12O2 0.0 2.0 272.3 4.61 30.21 1.0 5.0 True
5788 (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE C11H10BrF3N2O4 2.0 4.0 371.11 2.7 92.47 4.0 4.0 True
5789 N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide C20H28N2O4S2 2.0 4.0 424.59 2.66 92.34 9.0 4.0 True
5790 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione C27H26N4O2 2.0 4.0 438.53 4.17 70.13 5.0 4.0 True
5791 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE C23H20N4O2 3.0 4.0 384.44 3.04 92.91 5.0 4.0 True
5792 3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione C27H26N4O2 2.0 4.0 438.53 4.17 70.13 5.0 4.0 True
5793 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE C19H16N2O2 1.0 3.0 304.35 3.8 51.22 5.0 5.0 True
5794 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE C23H25ClN6O3 3.0 8.0 468.95 3.82 100.64 7.0 4.0 True
5795 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE C15H19N3O2 1.0 4.0 273.34 0.35 66.64 3.0 4.0 True
5796 (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE C13H9NO5 2.0 5.0 259.22 2.24 100.67 3.0 4.0 True
5797 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol C16H25N5OS 3.0 6.0 335.48 1.87 91.06 7.0 5.0 True
5798 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID C11H14BNO6 5.0 5.0 267.05 -0.85 127.09 5.0 5.0 True
5799 (1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile C18H25N3O2 2.0 4.0 315.42 1.16 90.35 2.0 4.0 True
5800 (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID C17H18BNO5 4.0 4.0 327.14 0.67 106.86 7.0 4.0 True
5801 (S)-Indapamide C16H16ClN3O3S 2.0 4.0 365.84 2.08 92.5 3.0 4.0 True
5802 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one C18H16N2O2 1.0 4.0 292.34 2.86 52.9 1.0 5.0 True
5803 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one C18H16N2O2 1.0 4.0 292.34 2.86 52.9 1.0 5.0 True
5804 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one C17H14N2O2 1.0 4.0 278.31 2.55 52.9 1.0 5.0 True
5805 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE C22H20ClN3O4S 1.0 7.0 457.94 5.0 88.6 7.0 5.0 True
5806 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE C17H15NOS 0.0 2.0 281.38 3.4 20.31 1.0 4.0 True
5807 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER C18H15NO3S 0.0 4.0 325.39 2.63 46.61 2.0 4.0 True
5808 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE C22H19N7O 3.0 6.0 397.44 3.42 104.28 5.0 5.0 True
5809 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE C13H12N2O3S2 3.0 4.0 308.38 1.88 89.26 3.0 4.0 True
5810 Felbinac C14H12O2 1.0 1.0 212.25 2.98 37.3 3.0 4.0 True
5811 3,4-Biphenyldiol C12H10O2 2.0 2.0 186.21 2.76 40.46 1.0 5.0 True
5812 (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL C18H16O3 3.0 3.0 280.32 2.3 60.69 0.0 5.0 True
5813 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN C13H14O8P2 4.0 4.0 360.2 2.22 133.52 6.0 4.0 True
5814 tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate C12H17N5O3 4.0 5.0 279.3 0.86 125.89 2.0 4.0 True
5815 (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE C9H17BN2O3 3.0 4.0 212.06 -1.26 72.8 2.0 4.0 True
5816 1,1'-BIPHENYL-2-SULFINIC ACID C12H10O2S 1.0 1.0 218.28 2.93 37.3 2.0 4.0 True
5817 (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid C12H15NO6 3.0 5.0 269.25 0.28 120.9 7.0 5.0 True
5818 Bisphenol Z C18H20O2 2.0 2.0 268.36 4.35 40.46 2.0 5.0 True
5819 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline C21H18F6N2O2S 1.0 4.0 476.44 5.33 55.56 4.0 4.0 False
5820 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE C11H14O3P 0.0 3.0 225.2 1.52 49.36 2.0 5.0 True
5821 {4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone C18H17N3O3S 2.0 6.0 355.42 3.14 89.7 5.0 4.0 True
5822 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium C16H12ClFN3OS 2.0 4.0 348.81 3.91 69.26 4.0 4.0 True
5823 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL C14H11ClN2O5 1.0 5.0 322.7 4.01 106.51 4.0 5.0 True
5824 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid C8H4Br3NO4 3.0 3.0 417.84 2.95 100.62 2.0 5.0 True
5825 Bromamphenicol C11H12Br2N2O5 3.0 5.0 412.03 1.22 112.7 6.0 4.0 True
5826 5-Bromoindirubin C16H9BrN2O2 2.0 3.0 341.16 3.42 58.2 0.0 4.0 True
5827 (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE C24H30NO 0.0 1.0 348.51 4.66 9.23 2.0 5.0 True
5828 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE C19H18ClN3O4 4.0 5.0 387.82 3.57 107.47 5.0 4.0 True
5829 1,3-diphenylurea C13H12N2O 2.0 1.0 212.25 3.33 41.13 2.0 5.0 True
5830 5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal C10H16N2O2S 2.0 3.0 228.32 0.91 58.2 5.0 4.0 True
5831 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID C12H11N3O5 1.0 6.0 277.24 2.05 119.36 6.0 4.0 True
5832 N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide C12H16N6OS2 3.0 6.0 324.44 1.05 119.28 7.0 4.0 True
5833 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one C21H22O4 2.0 4.0 338.4 4.51 66.76 6.0 4.0 True
5834 (2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol C21H24BrN5O2 3.0 7.0 458.36 4.03 82.54 9.0 5.0 True
5835 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol C13H8BrNO4 3.0 5.0 322.11 3.37 86.72 1.0 5.0 True
5836 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE C11H5F2NO4S 1.0 5.0 285.23 2.33 64.63 1.0 4.0 True
5837 (2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol C21H24BrN5O2 3.0 7.0 458.36 4.03 82.54 9.0 5.0 True
5838 N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide C23H32N2O3S 1.0 4.0 416.59 3.39 58.64 10.0 4.0 False
5839 L-BENZYLSUCCINIC ACID C11H12O4 2.0 2.0 208.21 1.4 74.6 5.0 5.0 True
5840 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione C21H15NO3 1.0 3.0 329.36 4.17 57.61 2.0 4.0 True
5841 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE C22H21N5O2S 3.0 5.0 419.51 3.25 113.86 6.0 4.0 True
5842 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron C22H31BF2N2O2 1.0 2.0 404.31 5.64 45.24 12.0 5.0 False
5843 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid C12H8F2O4 2.0 3.0 254.19 2.39 74.6 4.0 4.0 True
5844 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile C16H10N2O2 0.0 3.0 262.27 2.67 61.17 1.0 4.0 True
5845 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE C17H11ClO4 0.0 4.0 314.72 3.84 56.51 4.0 4.0 True
5846 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE C18H16ClNO3 1.0 4.0 329.78 3.74 51.47 5.0 4.0 True
5847 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one C24H23N5O 2.0 6.0 397.48 4.04 85.83 2.0 4.0 True
5848 1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol C20H30ClF2N7O 5.0 8.0 457.96 1.1 110.83 8.0 5.0 True
5849 (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid C12H9ClO4 2.0 3.0 252.65 2.52 74.6 4.0 4.0 True
5850 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC C12H16O5 2.0 3.0 240.25 2.26 87.74 6.0 5.0 True
5851 (2R)-2-ETHYL-1-HEXANESULFONIC ACID C8H18O4S 1.0 3.0 210.29 2.02 63.6 7.0 4.0 True
5852 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one C21H25N3O2 1.0 4.0 351.45 3.23 67.92 5.0 4.0 True
5853 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE C19H26F4N4O4S 3.0 6.0 482.5 0.66 113.76 9.0 4.0 True
5854 (3Z,6S)-6-Chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-2-piperidinyl]ethyl}imino)-2-piperazinol C22H31Cl2N5OS 4.0 6.0 484.5 3.36 71.92 8.0 5.0 True
5855 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE C20H22N2O3S 3.0 4.0 370.47 2.05 92.42 7.0 4.0 True
5856 N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine C13H11N3 2.0 2.0 209.25 3.31 40.71 2.0 5.0 True
5857 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine C15H14N2O 1.0 2.0 238.29 3.16 37.91 3.0 5.0 True
5858 N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE C19H27N3O3S2 3.0 5.0 409.58 2.4 78.51 10.0 4.0 False
5859 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE C20H28N2O4S 3.0 5.0 392.52 1.83 101.65 8.0 4.0 True
5860 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one C21H15F3N4O 1.0 5.0 396.37 4.36 73.8 2.0 4.0 True
5861 (5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one C9H7N3OS 2.0 4.0 205.24 1.22 65.84 1.0 4.0 True
5862 (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol C24H32F6O3 3.0 3.0 482.51 5.46 60.69 4.0 4.0 False
5863 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE C14H10N2O5S2 2.0 6.0 350.38 1.92 119.47 3.0 4.0 True
5864 N-hexanoyl-L-homoserine C10H19NO4 3.0 3.0 217.26 0.52 86.63 8.0 4.0 True
5865 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE C15H13N3O4S2 3.0 6.0 363.42 1.99 112.26 4.0 3.0 True
5866 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE C14H11N3O4S2 3.0 6.0 349.39 1.73 126.25 3.0 3.0 True
5867 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one C14H14N4O 3.0 3.0 254.29 1.62 87.56 3.0 4.0 True
5868 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide C24H27N3O5 4.0 6.0 437.5 0.9 111.13 6.0 3.0 True
5869 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide C21H26N4O2 3.0 4.0 366.47 3.53 97.11 6.0 4.0 True
5870 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE C15H10F3N3O4S2 3.0 6.0 417.39 2.75 126.25 3.0 3.0 True
5871 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID C15H10N2O4S 3.0 5.0 314.32 2.78 103.39 3.0 3.0 True
5872 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE C15H13N3O4S2 3.0 6.0 363.42 2.12 126.25 3.0 3.0 True
5873 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid C17H14BNO8S3 4.0 8.0 467.31 0.76 158.07 7.0 4.0 False
5874 5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid C16H31NO3 3.0 3.0 285.43 2.78 83.55 8.0 5.0 True
5875 (S)-carazolol C18H22N2O2 3.0 3.0 298.39 3.06 57.28 6.0 5.0 True
5876 N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE C16H10ClF3N2O4S 2.0 4.0 418.78 3.73 88.41 4.0 4.0 True
5877 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE C21H18F3N5O 3.0 5.0 413.4 5.33 78.94 6.0 4.0 False
5878 [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid C20H20N6O2 2.0 7.0 376.42 3.05 97.86 6.0 5.0 True
5879 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID C19H14N2O4S2 2.0 5.0 398.47 4.09 107.26 5.0 4.0 True
5880 2-(6-Chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-6-pyridinyl)methyl]acetamide C20H19F3N6O2 2.0 7.0 432.41 2.0 101.8 8.0 4.0 True
5881 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE C21H23F3N6O2 2.0 5.0 448.45 1.15 104.3 8.0 4.0 True
5882 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE C20H17ClF3N5O3 2.0 6.0 467.84 2.19 102.96 8.0 4.0 True
5883 (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile C10H15ClN6 2.0 6.0 254.72 2.06 86.52 5.0 5.0 True
5884 (2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile C10H15ClN6 2.0 6.0 254.72 2.06 86.52 5.0 5.0 True
5885 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE C15H18F3NO2 1.0 2.0 301.31 4.1 46.17 8.0 4.0 True
5886 Hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium C13H19AsF3NO3 1.0 2.0 369.21 4.44 49.54 6.0 5.0 True
5887 CGS-27023 C18H23N3O5S 2.0 6.0 393.47 1.81 108.83 8.0 4.0 True
5888 3,20-Pregnanedione C21H32O2 0.0 2.0 316.49 4.8 34.14 1.0 4.0 True
5889 acetylleucyl-leucyl-norleucinal C20H37N3O4 3.0 4.0 383.53 1.94 104.37 13.0 4.0 False
5890 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide C17H12Cl2N2O2 2.0 3.0 347.2 4.95 73.12 3.0 4.0 True
5891 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide C17H25N3O2 2.0 3.0 303.41 2.74 71.09 5.0 4.0 True
5892 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide C19H18N2O3 2.0 4.0 322.36 4.05 82.35 5.0 4.0 True
5893 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE C17H19N5S 1.0 6.0 325.44 4.03 53.94 4.0 5.0 True
5894 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine C25H34N6 1.0 6.0 418.59 3.74 63.21 5.0 5.0 True
5895 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one C15H19N7O2 4.0 7.0 329.36 0.13 124.95 4.0 4.0 True
5896 Chloramphenicol succinate C15H16Cl2N2O8 3.0 7.0 423.21 1.32 156.07 10.0 4.0 False
5897 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL C28H31NO4 2.0 5.0 445.56 5.59 62.16 6.0 5.0 False
5898 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE C19H15N5O3S2 2.0 7.0 425.5 2.74 113.94 6.0 4.0 True
5899 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE C18H27N3O2S 2.0 4.0 349.5 3.08 71.09 7.0 4.0 True
5900 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID C27H30N2O4 1.0 4.0 446.55 4.91 71.77 5.0 4.0 True
5901 N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE C24H32N2O5 4.0 5.0 428.53 3.14 107.89 10.0 4.0 False
5902 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate C16H19N3O4S 2.0 5.0 349.41 2.31 97.39 7.0 4.0 True
5903 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol C15H23NO3 1.0 4.0 265.35 1.38 41.93 5.0 5.0 True
5904 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE C22H25NO6S 2.0 7.0 431.51 2.78 83.09 6.0 4.0 True
5905 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE C17H22N2O 3.0 3.0 270.38 1.49 72.27 6.0 5.0 True
5906 2,4-Diamino-5-phenyl-6-ethylpyrimidine C12H14N4 2.0 4.0 214.27 1.87 77.82 2.0 5.0 True
5907 CP-94707 C21H16N4OS 0.0 6.0 372.45 4.15 52.71 3.0 4.0 True
5908 Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane C16H24N2O12 4.0 10.0 436.37 -1.13 188.18 7.0 4.0 False
5909 BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE C18H26N2O12 2.0 10.0 462.41 -0.69 170.6 4.0 4.0 False
5910 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID C15H29NO3 3.0 3.0 271.4 2.39 83.55 7.0 5.0 True
5911 N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE C24H38N4O4 3.0 4.0 446.59 2.12 107.61 8.0 4.0 True
5912 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE C21H22ClN3O3S 2.0 5.0 431.95 3.11 80.32 7.0 4.0 True
5913 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine C15H13N7 3.0 5.0 291.32 2.8 95.17 3.0 5.0 True
5914 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine C12H11ClN6 2.0 4.0 274.71 1.9 73.49 1.0 5.0 True
5915 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE C24H23N3O4 3.0 4.0 417.47 3.74 98.74 5.0 4.0 True
5916 N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE C20H22F4N4O4S 3.0 6.0 490.48 1.25 128.16 9.0 4.0 True
5917 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID C22H15N3O4 5.0 2.0 385.38 4.71 121.97 4.0 4.0 True
5918 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE C22H26F3N3O4S 4.0 6.0 485.53 2.18 121.52 10.0 4.0 False
5919 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE C12H13Cl2NO3S 2.0 4.0 322.21 2.71 80.39 7.0 4.0 True
5920 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE C10H13N3O2S 2.0 4.0 239.3 1.14 71.09 2.0 4.0 True
5921 (2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate C18H27NO3 1.0 3.0 305.42 3.74 55.4 9.0 4.0 True
5922 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE C19H27NO3 1.0 3.0 317.43 4.03 55.4 8.0 4.0 True
5923 CCT-018159 C20H20N2O4 3.0 5.0 352.39 3.8 87.6 3.0 5.0 True
5924 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE C18H15BrN5 2.0 3.0 381.26 3.59 57.7 4.0 5.0 True
5925 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate C21H28N2O4S 1.0 5.0 404.53 3.66 102.41 4.0 4.0 True
5926 CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL C10H13NO 2.0 2.0 163.22 0.99 46.25 0.0 5.0 True
5927 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE C13H13NO4 0.0 4.0 247.25 1.41 48.0 0.0 4.0 True
5928 [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID C7H11BN4O4S 4.0 8.0 258.07 -1.8 130.06 5.0 4.0 True
5929 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol C19H20ClN3O4 3.0 7.0 389.84 3.3 90.99 5.0 5.0 True
5930 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE C20H21N5O3S 4.0 7.0 411.49 2.85 130.23 9.0 4.0 True
5931 N-hexanoyl-L-homocysteine C10H19NO3S 3.0 3.0 233.33 1.46 66.4 8.0 4.0 True
5932 (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE C20H20N2O3 2.0 4.0 336.39 2.83 73.4 1.0 5.0 True
5933 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE C20H17ClN4O4S2 1.0 5.0 476.97 2.82 100.42 3.0 4.0 True
5934 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE C20H15Cl3N4O3 3.0 6.0 465.72 4.63 104.03 4.0 4.0 True
5935 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE C21H16IN3OS 1.0 3.0 485.35 5.15 58.64 4.0 4.0 False
5936 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide C24H22ClN5O2 4.0 4.0 447.93 4.54 112.9 7.0 4.0 True
5937 N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE C12H14N2O 0.0 3.0 202.26 2.4 29.27 3.0 5.0 True
5938 1,2-Dihydroxynaphthalene C10H8O2 2.0 2.0 160.17 2.25 40.46 0.0 5.0 True
5939 DECANE-1-THIOL C10H22S 1.0 1.0 174.35 4.06 0.0 8.0 5.0 True
5940 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE C19H19F3N4 2.0 4.0 360.38 5.11 63.83 2.0 5.0 False
5941 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole C12H9N3O 1.0 3.0 211.22 2.73 54.71 2.0 5.0 True
5942 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE C12H9N3S 1.0 3.0 227.29 3.2 41.57 2.0 5.0 True
5943 Tranilast C18H17NO5 2.0 4.0 327.34 3.05 84.86 6.0 4.0 True
5944 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid C17H13FN2O3S 3.0 5.0 344.37 4.41 82.45 4.0 5.0 True
5945 N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE C11H12N2O 1.0 3.0 188.23 2.06 38.06 3.0 5.0 True
5946 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE C24H31N5O2 3.0 5.0 421.55 3.28 104.11 5.0 4.0 True
5947 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide C24H27F3N2O2 1.0 3.0 432.49 5.18 53.43 5.0 4.0 False
5948 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE C14H7Cl2F3N2O6S 0.0 6.0 459.19 4.97 120.42 4.0 4.0 True
5949 (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE C10H10N2O 1.0 3.0 174.2 1.8 52.05 2.0 5.0 True
5950 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA C21H23N7O2S 3.0 7.0 437.53 2.65 106.25 3.0 4.0 True
5951 4,4'-DIPYRIDYL DISULFIDE C10H8N2S2 0.0 4.0 220.32 3.28 25.78 3.0 5.0 True
5952 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide C19H26F3N3O4S 2.0 5.0 449.5 1.42 103.94 6.0 4.0 True
5953 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide C21H28N2O4 2.0 5.0 372.47 3.69 82.81 9.0 4.0 True
5954 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide C24H32ClN3O3 2.0 5.0 445.99 4.94 76.82 8.0 4.0 True
5955 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE C17H25N3O3S 4.0 4.0 351.47 1.61 82.62 6.0 3.0 True
5956 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one C17H14FN3OS 0.0 5.0 327.38 3.45 39.82 2.0 4.0 True
5957 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE C23H26ClN5O2S 3.0 5.0 472.01 3.74 90.12 4.0 4.0 True
5958 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE C23H26ClN5O2S 3.0 5.0 472.01 3.74 90.12 4.0 4.0 True
5959 Lauryldimethylbetaine C16H33NO2 0.0 2.0 271.44 2.73 40.13 13.0 5.0 False
5960 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide C8H6ClN3O2S2 1.0 5.0 275.74 1.51 85.94 2.0 4.0 True
5961 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside C20H38O9 5.0 9.0 422.52 0.04 138.07 11.0 5.0 False
5962 (2,6-Dimethylphenoxy)acetic acid C10H12O3 1.0 2.0 180.2 1.77 46.53 3.0 5.0 True
5963 4,4'-Dihydroxybenzophenone C13H10O3 2.0 3.0 214.22 2.33 57.53 2.0 4.0 True
5964 5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione C14H17NO3S 1.0 5.0 279.36 3.54 67.26 6.0 4.0 True
5965 Dibromotyrosine C9H9Br2NO3 3.0 3.0 338.98 1.87 83.55 3.0 5.0 True
5966 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL C18H16F2O3 2.0 3.0 318.32 4.36 49.69 1.0 5.0 True
5967 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER C26H31N3O3 3.0 6.0 433.55 3.39 99.6 8.0 4.0 True
5968 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione C19H30O4 0.0 4.0 322.45 4.49 52.6 11.0 4.0 False
5969 Decyl(dimethyl)phosphine oxide C12H27OP 0.0 1.0 218.32 4.75 17.07 9.0 5.0 True
5970 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine C21H24FN5O 2.0 6.0 381.46 3.22 90.29 5.0 5.0 True
5971 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine C21H23Cl2N5O 2.0 6.0 432.36 4.39 90.29 5.0 5.0 True
5972 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine C16H15ClN4O 2.0 5.0 314.78 3.59 87.05 3.0 5.0 True
5973 Sebacic acid C10H18O4 2.0 2.0 202.25 2.28 74.6 9.0 4.0 True
5974 UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE C13H29NO 0.0 1.0 215.38 4.09 23.06 10.0 5.0 False
5975 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL C21H20N4O 3.0 4.0 344.42 4.08 73.83 5.0 5.0 True
5976 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL C21H20N4O2 4.0 5.0 360.42 3.06 94.06 6.0 5.0 True
5977 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol C19H23N5OS 3.0 6.0 369.49 2.27 91.06 6.0 5.0 True
5978 Decyl formate C11H22O2 0.0 2.0 186.29 3.3 26.3 10.0 5.0 False
5979 N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE C21H24F2N3O6P 5.0 4.0 483.41 1.17 158.82 10.0 4.0 False
5980 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE C12H15F2O6P 3.0 4.0 324.22 1.57 96.22 4.0 5.0 True
5981 N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE C20H15N3O3 2.0 5.0 345.36 4.05 88.25 5.0 4.0 True
5982 (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC C21H19N3O2 1.0 5.0 345.4 3.99 62.39 5.0 5.0 True
5983 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE C20H18N4O 3.0 4.0 330.39 3.7 73.83 5.0 5.0 True
5984 PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER C20H42NO6P 3.0 5.0 423.53 4.71 105.09 20.0 4.0 False
5985 AC-(D)Phe-pro-borolys-OH C21H33BN4O5 5.0 6.0 432.33 -0.65 144.99 11.0 4.0 False
5986 AC-(D)PHE-PRO-BOROHOMOLYS-OH C22H35BN4O5 5.0 6.0 446.36 -0.26 144.99 12.0 4.0 False
5987 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH C20H31BN4O5 5.0 6.0 418.3 -1.04 144.99 10.0 4.0 False
5988 1,6-Naphthalenediol C10H8O2 2.0 2.0 160.17 2.25 40.46 0.0 5.0 True
5989 PD-168393 C17H13BrN4O 2.0 4.0 369.22 4.26 66.91 4.0 4.0 True
5990 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID C18H13NO7 3.0 5.0 355.3 1.38 132.21 5.0 4.0 True
5991 K-00546 C15H13F2N7O2S2 4.0 8.0 425.45 1.77 140.95 4.0 3.0 False
5992 N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide C19H20F3N7O2 4.0 6.0 435.41 1.16 151.44 10.0 4.0 False
5993 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE C21H19F3N4O2S 1.0 6.0 448.47 2.9 89.18 4.0 4.0 True
5994 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID C15H14N2O3 2.0 4.0 270.29 4.12 82.25 3.0 5.0 True
5995 alpha-Methyl-2-hydroxy-4-diethylaminocinnamic acid C14H19NO3 2.0 3.0 249.31 2.73 60.77 5.0 5.0 True
5996 2,3-Dimethyl-1,4-naphthoquinone C12H10O2 0.0 2.0 186.21 2.4 34.14 0.0 4.0 True
5997 N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide C17H17N3O2S 0.0 4.0 327.41 3.01 55.2 4.0 4.0 True
5998 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL C13H18N2O5 1.0 5.0 282.3 3.89 106.51 7.0 4.0 True
5999 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE C14H23NOSi 0.0 1.0 249.43 2.71 23.06 2.0 5.0 True
6000 (2S)-2-Methyl-3-phenylpropanoic acid C10H12O2 1.0 1.0 164.2 1.95 37.3 3.0 5.0 True
6001 O,O-DIETHYL HYDROGEN THIOPHOSPHATE C4H11O3PS 1.0 3.0 170.17 1.28 38.69 4.0 4.0 True
6002 (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID C25H25NO5 1.0 5.0 419.48 5.04 68.23 9.0 5.0 False
6003 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one C20H19N3O4 4.0 5.0 365.39 0.61 106.94 7.0 5.0 True
6004 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one C8H10N2OS 1.0 3.0 182.25 0.87 45.75 0.0 4.0 True
6005 (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL C22H30O2 2.0 2.0 326.48 5.03 40.46 2.0 5.0 False
6006 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid C19H26N2O5 3.0 4.0 362.43 1.5 104.73 2.0 4.0 True
6007 [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID C20H15ClNO4PS 3.0 3.0 431.84 5.57 86.63 4.0 4.0 False
6008 DODECANESULFONATE ION C12H25O3S 0.0 3.0 249.4 3.45 57.2 11.0 4.0 False
6009 N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine C17H17NO4S2 2.0 4.0 363.46 3.44 83.47 5.0 4.0 True
6010 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID C12H13NO3S 1.0 3.0 251.31 2.15 57.61 2.0 4.0 True
6011 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE C18H22N6O3S 2.0 8.0 402.48 2.47 124.5 6.0 4.0 True
6012 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE C17H21N7O2S 3.0 8.0 387.47 2.26 127.3 5.0 4.0 True
6013 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE C17H22N8O2S 4.0 9.0 402.48 1.2 153.32 5.0 4.0 False
6014 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE C17H20N6O3S 2.0 8.0 388.45 2.23 124.5 5.0 4.0 True
6015 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE C21H24N8O3 3.0 10.0 436.48 1.22 162.24 5.0 4.0 False
6016 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid C23H20N2O5S 2.0 4.0 436.49 3.38 103.78 5.0 4.0 True
6017 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine C18H18F2N2O6S2 0.0 6.0 460.48 1.43 93.22 4.0 4.0 True
6018 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide C15H13Br2NO2 2.0 2.0 399.08 4.79 49.33 2.0 4.0 True
6019 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide C13H7Br2Cl2NO2 2.0 2.0 439.92 5.48 49.33 2.0 4.0 False
6020 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide C15H13Br2NO3 3.0 3.0 415.08 4.49 69.56 2.0 4.0 True
6021 methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate C11H19NO5 1.0 5.0 245.28 1.03 81.7 4.0 4.0 True
6022 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine C19H22N2O7S2 0.0 7.0 454.53 1.16 102.45 5.0 4.0 True
6023 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine C18H14ClN5 2.0 5.0 335.8 4.38 68.24 3.0 5.0 True
6024 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran C25H33NO3 1.0 3.0 395.54 4.74 69.39 1.0 4.0 True
6025 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE C24H29NO3 0.0 4.0 379.5 4.36 38.77 6.0 5.0 True
6026 17alpha-Estriol C18H24O3 3.0 3.0 288.39 2.58 60.69 0.0 5.0 True
6027 (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE C17H28O4 1.0 4.0 296.41 2.74 63.6 1.0 4.0 True
6028 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE C18H17N5O2 3.0 5.0 335.37 2.18 109.68 4.0 5.0 True
6029 (S)-econazole C18H15Cl3N2O 0.0 3.0 381.69 5.8 27.05 6.0 5.0 False
6030 2-Hydroxyestradiol C18H24O3 3.0 3.0 288.39 3.31 60.69 0.0 5.0 True
6031 (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL C20H28O3 2.0 3.0 316.44 3.48 49.69 2.0 5.0 True
6032 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL C13H9ClN2O2 2.0 4.0 260.68 3.09 58.28 1.0 5.0 True
6033 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE C22H30N4O6S 4.0 7.0 478.57 -0.22 162.84 14.0 4.0 False
6034 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol C14H23N5O 2.0 6.0 277.37 2.3 89.85 7.0 5.0 True
6035 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL C15H14N2O2 2.0 4.0 254.29 3.0 58.28 2.0 5.0 True
6036 (1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid C17H22NO6PS 3.0 4.0 399.4 2.8 112.93 7.0 4.0 True
6037 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID C17H18O4 1.0 3.0 286.33 3.42 71.44 6.0 4.0 True
6038 Emodin C15H10O5 3.0 5.0 270.24 1.89 94.83 0.0 4.0 True
6039 (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL C22H30O8 3.0 8.0 422.47 0.01 106.84 1.0 5.0 True
6040 (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE C27H36F2O3 1.0 3.0 446.58 5.82 46.53 5.0 4.0 False
6041 4-Hydroxyphenylpyruvic acid C9H8O4 2.0 3.0 180.16 0.59 74.6 3.0 4.0 True
6042 [(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid C16H23N3O6S 3.0 5.0 385.44 1.31 125.04 3.0 4.0 True
6043 Epibatidine C11H13ClN2 1.0 2.0 208.69 2.34 24.92 1.0 5.0 True
6044 DIETHYL 4-METHOXYPHENYL PHOSPHATE C11H17O5P 0.0 5.0 260.23 3.26 53.99 7.0 4.0 True
6045 3-(4-NITRO-PHENOXY)-PROPAN-1-OL C9H11NO4 1.0 4.0 197.19 1.36 72.6 5.0 5.0 True
6046 3-(5-methoxy-1H-indol-3-yl)propanoic acid C12H13NO3 2.0 2.0 219.24 2.19 62.32 4.0 5.0 True
6047 Indeglitazar C19H19NO6S 1.0 6.0 389.43 2.91 94.83 7.0 4.0 True
6048 t-Butylhydroquinone C10H14O2 2.0 2.0 166.22 2.4 40.46 0.0 5.0 True
6049 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE C18H14FN3O 2.0 2.0 307.33 3.17 57.78 2.0 5.0 True
6050 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide C14H10FN5O 2.0 4.0 283.27 2.26 83.56 3.0 4.0 True
6051 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE C9H7NO4S 2.0 4.0 225.22 0.19 83.47 1.0 4.0 True
6052 CAN-508 C9H10N6O 4.0 6.0 218.22 1.7 125.67 2.0 5.0 True
6053 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE C12H14NO6PS 3.0 4.0 331.29 1.23 112.93 6.0 4.0 True
6054 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE C10H10F3N3OS2 2.0 5.0 309.34 2.31 46.92 3.0 4.0 True
6055 N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide C16H24N2OS 2.0 3.0 292.45 2.48 32.34 6.0 4.0 True
6056 N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide C18H28N2O3S 2.0 5.0 352.5 2.49 50.8 8.0 4.0 True
6057 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide C14H20FN3OS 3.0 4.0 297.4 0.65 44.37 5.0 4.0 True
6058 (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide C15H22FN3OS 3.0 4.0 311.43 1.04 44.37 6.0 4.0 True
6059 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide C18H27BrN2O3S 2.0 5.0 431.4 3.26 50.8 8.0 4.0 True
6060 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE C14H19FN2O2S2 1.0 4.0 330.45 1.41 49.41 3.0 4.0 True
6061 (7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid C18H30O5 3.0 4.0 326.43 2.72 94.83 12.0 5.0 False
6062 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE C24H27F3N4O 2.0 4.0 444.5 3.17 75.59 5.0 4.0 True
6063 N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE C14H12F2N2O3S 2.0 3.0 326.32 1.54 89.26 4.0 4.0 True
6064 S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE C16H8F3N3O2S 1.0 5.0 363.32 3.75 71.78 2.0 3.0 True
6065 Z-Val-Ala-Asp fluoromethyl ketone C21H28FN3O7 4.0 6.0 453.47 0.94 150.9 12.0 4.0 False
6066 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE C10H11F3NO6P 3.0 4.0 329.17 1.42 105.09 6.0 4.0 True
6067 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID C16H16FNO4S 2.0 3.0 337.37 3.2 83.47 5.0 4.0 True
6068 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE C16H17ClN2O3S 3.0 4.0 352.84 2.15 78.43 4.0 4.0 True
6069 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE C9H11F3NO7PS 3.0 5.0 365.22 0.97 122.16 7.0 4.0 True
6070 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE C17H24N2O3 2.0 3.0 304.39 1.46 75.27 8.0 4.0 True
6071 (2R)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol C21H23Cl2N5O2 3.0 7.0 448.35 4.57 82.54 9.0 5.0 True
6072 (2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol C21H23F2N5O2 3.0 7.0 415.44 3.54 82.54 9.0 5.0 True
6073 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID C13H8F2O2 1.0 1.0 234.2 3.33 37.3 2.0 4.0 True
6074 DCFBC C16H19FN2O7S 5.0 5.0 402.4 1.13 153.03 11.0 4.0 False
6075 (2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol C21H23Cl2N5O2 3.0 7.0 448.35 4.57 82.54 9.0 5.0 True
6076 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL C20H18F4N2O2S 3.0 5.0 426.44 4.4 79.37 5.0 5.0 True
6077 (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one C17H19BrO2 1.0 2.0 335.24 4.59 37.3 3.0 4.0 True
6078 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID C11H6Cl2O3 1.0 2.0 257.07 3.95 50.44 2.0 4.0 True
6079 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID C12H7F3O3 1.0 2.0 256.18 3.66 50.44 2.0 4.0 True
6080 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid C15H14N4O6 3.0 7.0 346.3 0.16 146.2 8.0 4.0 False
6081 (2R)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol C21H23F2N5O2 3.0 7.0 415.44 3.54 82.54 9.0 5.0 True
6082 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID C15H20N2O4 3.0 3.0 292.34 2.72 95.5 6.0 4.0 True
6083 (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE C16H12F2N2O3 1.0 4.0 318.28 3.19 58.64 3.0 4.0 True
6084 Fluorescin C20H14O5 3.0 4.0 334.33 4.08 86.99 2.0 4.0 True
6085 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE C22H26N8O3 2.0 10.0 450.5 1.25 153.45 5.0 4.0 False
6086 (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime} C20H19N3O4 4.0 6.0 365.39 1.94 103.18 5.0 4.0 True
6087 Ferulic acid C10H10O4 2.0 3.0 194.19 1.5 66.76 3.0 5.0 True
6088 Epitestosterone C19H28O2 1.0 2.0 288.43 3.88 37.3 0.0 4.0 True
6089 S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE C17H14F4N2O5 2.0 5.0 402.3 3.52 101.7 6.0 4.0 True
6090 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID C18H14FNO4S2 2.0 4.0 391.45 4.36 83.47 5.0 4.0 True
6091 [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID C17H30NO5P 3.0 3.0 359.4 3.63 95.86 11.0 4.0 False
6092 (1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid C17H22NO6PS 3.0 4.0 399.4 2.8 112.93 7.0 4.0 True
6093 5-FLUOROINDOLE PROPANOL PHOSPHATE C11H13FNO4P 3.0 2.0 273.2 2.35 82.55 5.0 4.0 True
6094 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE C15H8Br2O6 4.0 6.0 444.03 3.65 107.22 1.0 4.0 True
6095 Flavone C15H10O2 0.0 2.0 222.24 3.46 30.21 1.0 5.0 True
6096 (S)-famoxadone C22H18N2O4 1.0 5.0 374.4 4.7 67.87 5.0 4.0 True
6097 N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE C22H26FN3O2 2.0 3.0 383.47 2.51 75.43 7.0 4.0 True
6098 Farnesyl diphosphate C15H28O7P2 3.0 4.0 382.33 4.63 113.29 11.0 4.0 False
6099 N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA C16H16FN5OS 2.0 5.0 345.4 2.42 82.86 6.0 4.0 True
6100 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE C6H8F3N3O7P2 4.0 7.0 353.09 0.8 165.09 5.0 4.0 False
6101 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE C25H27N5O3 3.0 6.0 445.52 3.13 115.17 10.0 4.0 False
6102 [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID C21H23N3O7 3.0 6.0 429.43 1.5 142.11 5.0 4.0 False
6103 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE C19H21N3O3 2.0 5.0 339.4 2.53 90.37 7.0 5.0 True
6104 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE C22H21ClN4O3 2.0 6.0 424.89 4.0 107.17 7.0 5.0 True
6105 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE C23H24FN3O2 1.0 4.0 393.46 3.4 58.1 6.0 4.0 True
6106 (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE C19H22O7 3.0 7.0 362.38 1.6 113.29 1.0 4.0 True
6107 1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea C18H17F3N10O2S 5.0 10.0 494.46 4.01 158.57 8.0 4.0 False
6108 N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE C20H26N6O3S 2.0 8.0 430.53 2.9 111.03 9.0 4.0 True
6109 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE C18H20N6O2S 2.0 7.0 384.47 2.64 101.8 6.0 4.0 True
6110 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE C20H19ClN4O4S 4.0 5.0 446.92 1.68 114.53 6.0 4.0 True
6111 (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE C18H15ClN4O3S 2.0 5.0 402.86 1.08 104.86 4.0 4.0 True
6112 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE C18H13N7 2.0 6.0 327.35 2.92 97.78 2.0 5.0 True
6113 Fisetin C15H10O6 4.0 6.0 286.24 2.28 111.13 1.0 4.0 True
6114 (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE C23H24FN4O2 2.0 3.0 407.47 0.61 92.23 4.0 4.0 True
6115 N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA C15H16ClFN4OS 2.0 4.0 354.84 3.2 59.07 6.0 4.0 True
6116 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE C13H16F4N2O2S 2.0 3.0 340.34 1.9 58.2 5.0 4.0 True
6117 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE C23H17ClN4O4S 2.0 6.0 480.93 3.94 110.16 6.0 4.0 True
6118 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide C22H29N7O2 4.0 6.0 423.52 3.49 124.69 12.0 4.0 False
6119 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE C10H6Br2O3 1.0 3.0 333.96 3.33 50.44 0.0 4.0 True
6120 2-phenyl-1H-imidazole-4-carboxylic acid C10H8N2O2 2.0 2.0 188.19 1.77 65.98 2.0 4.0 True
6121 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE C17H21ClN6O5S2 2.0 8.0 488.98 0.31 137.59 6.0 4.0 True
6122 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE C12H13ClF3NO 1.0 1.0 279.69 3.91 29.1 3.0 4.0 True
6123 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID C23H27N3O4S 4.0 5.0 441.55 1.92 107.53 8.0 4.0 True
6124 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL C15H23NO3 3.0 4.0 265.35 0.27 63.93 5.0 5.0 True
6125 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid C11H9F2NO3 2.0 2.0 241.19 1.62 66.4 3.0 4.0 True
6126 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE C21H20N4O 3.0 4.0 344.42 3.52 91.86 6.0 4.0 True
6127 Phloretin C15H14O5 4.0 5.0 274.27 2.32 97.99 4.0 4.0 True
6128 N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide C21H21N3O2 1.0 4.0 347.42 4.22 68.02 4.0 4.0 True
6129 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide C20H18N4OS 3.0 4.0 362.46 3.72 83.8 5.0 4.0 True
6130 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE C20H24N4O3 3.0 4.0 368.44 1.23 104.53 5.0 4.0 True
6131 Gibberellic acid C19H22O6 3.0 5.0 346.38 1.03 104.06 1.0 5.0 True
6132 Gibberellin A4 C19H24O5 2.0 4.0 332.4 2.14 83.83 1.0 5.0 True
6133 N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID C23H20N4O2 3.0 3.0 384.44 3.79 97.51 6.0 4.0 True
6134 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea C19H20N6O3S2 2.0 7.0 444.54 2.69 107.53 5.0 4.0 True
6135 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE C9H7Cl2NO2 2.0 2.0 232.07 2.51 49.33 2.0 4.0 True
6136 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE C9H8ClNO2 2.0 2.0 197.62 1.86 49.33 2.0 4.0 True
6137 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL C19H26N2O3 1.0 4.0 330.43 2.86 64.09 6.0 4.0 True
6138 (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate C7H17O2P 0.0 2.0 164.18 2.54 26.3 2.0 5.0 True
6139 (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid C12H15NO4 1.0 3.0 237.25 0.49 74.68 2.0 4.0 True
6140 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one C7H10N6O 2.0 5.0 194.2 -0.45 92.25 2.0 5.0 True
6141 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid C13H13NO4 1.0 3.0 247.25 1.33 74.68 3.0 4.0 True
6142 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide C21H16ClNO3 1.0 3.0 365.82 4.59 55.4 6.0 4.0 True
6143 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID C26H20N2O4 1.0 5.0 424.46 3.04 81.3 4.0 3.0 True
6144 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE C14H10FN3 1.0 2.0 239.25 3.28 41.57 2.0 5.0 True
6145 (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE C20H19F3N2O3 1.0 4.0 392.38 2.72 64.79 4.0 4.0 True
6146 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE C23H22F3N3O2 3.0 3.0 429.44 5.21 73.99 7.0 4.0 False
6147 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde C20H15N3O2S 2.0 6.0 361.43 4.93 75.11 4.0 5.0 True
6148 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide C24H18N4O2 1.0 5.0 394.43 5.14 91.81 4.0 4.0 False
6149 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide C21H21N3O2 1.0 4.0 347.42 4.16 68.02 5.0 4.0 True
6150 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide C22H24N2O2 2.0 2.0 348.45 3.69 58.2 6.0 4.0 True
6151 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL C16H32F3O6P 1.0 5.0 408.39 4.85 74.22 17.0 4.0 False
6152 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid C25H18N2O2 2.0 2.0 378.43 5.68 65.98 4.0 4.0 False
6153 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE C17H12N2O4S2 1.0 6.0 372.43 3.7 83.68 4.0 4.0 True
6154 N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE C25H32N4O3 3.0 6.0 436.56 4.82 88.42 10.0 4.0 False
6155 (E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol C21H14F2N2O2 1.0 3.0 364.35 4.75 54.98 4.0 4.0 True
6156 Geranylgeranyl diphosphate C20H36O7P2 3.0 4.0 450.45 6.36 113.29 14.0 4.0 False
6157 (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid C17H18O3 1.0 2.0 270.33 3.32 46.53 6.0 5.0 True
6158 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE C19H22ClN3O5S2 1.0 6.0 471.99 1.68 96.02 5.0 4.0 True
6159 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE C19H22ClN3O5S2 1.0 6.0 471.99 1.68 96.02 5.0 4.0 True
6160 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide C22H21FN6O4S 4.0 8.0 484.51 3.24 152.09 8.0 4.0 False
6161 (3,4,8b-Trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl) N-(2-ethylphenyl)carbamate C22H27N3O3 1.0 4.0 381.48 4.24 64.63 3.0 4.0 True
6162 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE C21H24ClN3O5S 1.0 5.0 465.96 1.62 96.02 5.0 4.0 True
6163 5-Chloro-N-{(3S)-1-[(2S)-1-(4-morpholinyl)-1-oxo-2-propanyl]-2-oxo-3-pyrrolidinyl}-1H-indole-2-sulfonamide C19H23ClN4O5S 2.0 5.0 454.94 0.95 111.81 5.0 4.0 True
6164 S-NONYL-CYSTEINE C12H25NO2S 2.0 3.0 247.4 2.88 63.32 11.0 5.0 False
6165 (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid C9H13N3O2S 3.0 3.0 227.29 1.83 81.77 2.0 4.0 True
6166 (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE C20H26N2O2 1.0 4.0 326.44 3.33 47.72 4.0 5.0 True
6167 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID C10H7Cl2N3O2 1.0 4.0 272.09 2.58 68.01 2.0 5.0 True
6168 2-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]iminocyclohexa-2,5-dien-1-yl]acetonitrile C22H19N7 2.0 6.0 381.44 4.7 102.64 5.0 5.0 True
6169 N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE C13H13N5 2.0 4.0 239.28 1.74 66.49 3.0 5.0 True
6170 (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE C18H15N5 2.0 4.0 301.35 3.07 80.48 3.0 5.0 True
6171 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE C22H20ClN5 2.0 4.0 389.89 4.34 66.49 3.0 5.0 True
6172 (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine C17H16ClN3 2.0 2.0 297.79 3.82 54.7 4.0 5.0 True
6173 (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine C17H16ClN3 2.0 2.0 297.79 3.82 54.7 4.0 5.0 True
6174 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE C20H20ClN3 2.0 2.0 337.85 4.4 40.71 3.0 5.0 True
6175 (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE C14H14ClN 1.0 1.0 231.73 3.43 26.02 3.0 5.0 True
6176 (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide C23H20N2O4S 3.0 4.0 420.49 3.39 95.5 6.0 4.0 True
6177 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE C15H19N5 2.0 5.0 269.35 3.11 82.75 3.0 5.0 True
6178 2-chloro-5-nitro-N-phenylbenzamide C13H9ClN2O3 1.0 3.0 276.68 3.5 72.24 3.0 4.0 True
6179 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE C17H16FNO2 1.0 2.0 285.32 3.54 42.09 2.0 4.0 True
6180 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one C7H9N5O 2.0 5.0 179.18 0.25 83.56 2.0 5.0 True
6181 (5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one C15H26N2OS 1.0 3.0 282.45 3.88 41.46 3.0 5.0 True
6182 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE C18H22ClNO2 1.0 2.0 319.83 4.85 42.09 4.0 5.0 True
6183 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE C18H22ClNOS 1.0 2.0 335.9 5.56 32.86 4.0 5.0 False
6184 6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone C18H22ClNO2S 1.0 2.0 351.9 4.57 49.93 4.0 4.0 True
6185 Haloxyfop-P C15H11ClF3NO4 1.0 4.0 361.7 4.4 68.65 5.0 5.0 True
6186 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE C18H22ClNO2 1.0 2.0 319.83 5.02 42.09 3.0 5.0 False
6187 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide C22H20ClFN4O3S 2.0 6.0 474.95 3.13 83.44 6.0 4.0 True
6188 Lauryl alcohol diphosphonic acid C12H28O7P2 5.0 3.0 346.3 2.91 135.29 12.0 5.0 False
6189 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one C19H21N3O2 1.0 4.0 323.4 2.75 67.92 3.0 4.0 True
6190 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide C22H20ClFN4O4S 3.0 7.0 490.94 2.11 103.67 6.0 4.0 True
6191 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S 1.0 4.0 319.43 1.92 62.3 2.0 4.0 True
6192 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE C18H21BrN6O2S 2.0 9.0 465.38 3.44 100.11 7.0 5.0 True
6193 N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE C21H28N4O2 1.0 5.0 368.48 3.68 76.88 8.0 4.0 True
6194 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide C18H16N4O3S 2.0 6.0 368.42 2.39 87.46 3.0 4.0 True
6195 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID C13H10N2O3 2.0 4.0 242.23 3.51 82.25 3.0 4.0 True
6196 N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE C23H29N2O7P 4.0 5.0 476.47 2.49 142.03 14.0 4.0 False
6197 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID C24H33N3O6 3.0 5.0 459.54 3.25 131.09 8.0 4.0 True
6198 (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE C20H21NO 1.0 2.0 291.39 3.78 43.09 3.0 4.0 True
6199 Opaviraline C14H17FN2O3 1.0 3.0 280.3 2.91 58.64 2.0 4.0 True
6200 Talviraline C15H20N2O3S2 1.0 5.0 340.47 3.53 50.8 4.0 4.0 True
6201 (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)benzyl)guanidine C11H16BN3O3 3.0 4.0 249.08 -1.44 103.09 4.0 5.0 True
6202 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER C12H13NO4 1.0 5.0 235.24 1.45 68.12 3.0 4.0 True
6203 (2S)-1-(Dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenoxy)-2-propanol C23H26N6O2 2.0 8.0 418.5 3.14 87.81 8.0 5.0 True
6204 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID C10H13O4PS 3.0 3.0 260.25 2.57 77.76 5.0 5.0 True
6205 Estradiol hemisuccinate C22H28O5 2.0 4.0 372.46 4.02 83.83 4.0 4.0 True
6206 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE C14H16N2O4S 2.0 6.0 308.36 0.96 84.32 6.0 4.0 True
6207 PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE C15H22NO6P 3.0 4.0 343.32 2.75 112.93 10.0 4.0 False
6208 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID C10H12FO4PS 3.0 3.0 278.24 2.7 77.76 5.0 5.0 True
6209 ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID C15H33O4P 3.0 2.0 308.4 4.14 77.76 11.0 5.0 False
6210 (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid C8H8O4 3.0 3.0 168.15 0.51 77.76 2.0 5.0 True
6211 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE C9H21NO2 3.0 3.0 175.27 0.86 52.49 9.0 5.0 True
6212 (2R)-3-[(tetrahydroxyphosphoranyl)oxy]-1,2-propanediyl dibutanoate C11H23O9P 4.0 9.0 330.27 0.16 142.75 10.0 4.0 False
6213 (2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone C16H21ClN2O3 2.0 3.0 324.81 1.44 75.27 8.0 4.0 True
6214 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE C8H15NO4 3.0 4.0 189.21 -0.29 86.63 5.0 4.0 True
6215 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE C18H17ClN4 1.0 4.0 324.82 4.16 50.7 5.0 5.0 True
6216 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE C14H16N4O3S 2.0 6.0 320.37 3.14 93.21 3.0 4.0 True
6217 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE C14H16N4O2S 2.0 5.0 304.38 2.78 83.98 3.0 4.0 True
6218 Hypothemycin C19H22O8 3.0 8.0 378.38 1.03 125.82 1.0 4.0 True
6219 [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL C10H12N2O3 2.0 4.0 208.22 0.6 75.4 2.0 5.0 True
6220 (2S)-2-HYDROXYOCTANOIC ACID C8H16O3 2.0 2.0 160.21 1.4 57.53 6.0 5.0 True
6221 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN C12H12O4 2.0 4.0 220.22 1.34 70.67 2.0 4.0 True
6222 (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL C23H27NO4 3.0 3.0 381.47 3.69 86.63 7.0 4.0 True
6223 (2S)-2-amino-3-phenylpropane-1,1-diol C9H13NO2 3.0 3.0 167.21 -0.13 66.48 3.0 5.0 True
6224 (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE C12H9O4 0.0 4.0 217.2 0.13 74.27 5.0 4.0 True
6225 2-OXOHEPTYLPHOSPHONIC ACID C7H15O4P 2.0 2.0 194.17 1.31 74.6 6.0 4.0 True
6226 HOMOPHENYLALANINYLMETHANE C11H15NO 1.0 2.0 177.25 1.54 43.09 4.0 5.0 True
6227 2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid C12H10O4 2.0 3.0 218.21 1.95 74.6 4.0 4.0 True
6228 (2E,4E)-2-Hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid C12H10O4 2.0 3.0 218.21 1.95 74.6 4.0 4.0 True
6229 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID C24H25N3O6S 4.0 7.0 483.55 2.84 145.69 12.0 4.0 False
6230 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE C22H27N5O 1.0 5.0 377.49 3.4 66.93 8.0 5.0 True
6231 2-heptyl-4-hydroxyquinoline N-oxide C16H21NO2 1.0 2.0 259.35 3.69 47.17 6.0 5.0 True
6232 Harmine C13H12N2O 1.0 2.0 212.25 3.03 37.91 1.0 5.0 True
6233 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide C14H12N2O4S 1.0 4.0 304.33 1.92 92.67 5.0 4.0 True
6234 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide C8H7FN2O4S 1.0 4.0 246.22 0.4 92.67 4.0 4.0 True
6235 N-oxo-2-(phenylsulfonylamino)ethanamide C8H8N2O4S 1.0 4.0 228.23 0.26 92.67 4.0 4.0 True
6236 octyl alpha-L-altropyranoside C14H28O6 4.0 6.0 292.37 0.16 99.38 9.0 5.0 True
6237 octyl beta-D-galactopyranoside C14H28O6 4.0 6.0 292.37 0.16 99.38 9.0 5.0 True
6238 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID C10H15O5PS 3.0 3.0 278.27 1.46 94.83 6.0 4.0 True
6239 N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE C19H29N3O5 4.0 5.0 379.46 1.03 116.76 10.0 4.0 False
6240 3-[(4-Carboxy-2-hydroxyphenyl)sulfamoyl]-2-thiophenecarboxylic acid C12H9NO7S2 4.0 6.0 343.34 1.65 141.0 5.0 4.0 False
6241 N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE C12H21NO3 1.0 3.0 227.3 1.78 55.4 7.0 4.0 True
6242 N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE C23H28N2O4 1.0 4.0 396.49 3.97 67.87 2.0 4.0 True
6243 (3R)-3-HYDROXYDODECANOIC ACID C12H24O3 2.0 2.0 216.32 2.96 57.53 10.0 5.0 False
6244 Hexestrol C18H22O2 2.0 2.0 270.37 4.79 40.46 5.0 5.0 True
6245 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate C22H18O7 2.0 7.0 394.38 2.43 102.29 4.0 4.0 True
6246 Erteberel C18H18O3 2.0 3.0 282.34 4.12 49.69 1.0 5.0 True
6247 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE C22H36N5O4S 3.0 5.0 466.63 1.05 121.75 10.0 4.0 False
6248 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile C16H9FN4O 1.0 4.0 292.27 3.55 85.49 2.0 5.0 True
6249 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine C24H30FN7O 1.0 7.0 451.55 3.89 79.18 6.0 4.0 True
6250 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine C22H28F2N6O2 1.0 8.0 446.5 3.08 77.33 10.0 5.0 False
6251 (S)-iclaprim C19H22N4O3 2.0 7.0 354.41 2.43 105.51 5.0 5.0 True
6252 N-(3-MERCAPTOPROPANOYL)-D-ALANINE C6H11NO3S 3.0 3.0 177.22 -0.1 66.4 4.0 4.0 True
6253 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE C20H19IN2 1.0 2.0 414.29 5.33 24.92 3.0 5.0 False
6254 PH-797804 C22H19BrF2N2O3 1.0 4.0 477.31 4.43 60.33 5.0 4.0 True
6255 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine C14H9F2N3 1.0 2.0 257.24 3.42 41.57 2.0 5.0 True
6256 SD-0006 C20H20ClN5O2 2.0 5.0 397.87 2.89 95.0 4.0 4.0 True
6257 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE C20H22N3O3S 2.0 4.0 384.48 3.1 81.57 8.0 4.0 True
6258 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid C22H22N2O3 2.0 3.0 362.43 3.76 85.32 4.0 4.0 True
6259 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide C19H21ClF3N5O2 4.0 4.0 443.86 2.55 114.76 10.0 4.0 False
6260 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE C20H22ClN3O3S 2.0 5.0 419.93 2.97 80.32 10.0 4.0 False
6261 ({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid C18H13N3O4 1.0 5.0 335.32 1.91 100.68 3.0 4.0 True
6262 Indoleacetic acid C10H9NO2 2.0 1.0 175.19 1.79 53.09 2.0 4.0 True
6263 N-(indole-3-acetyl)-L-aspartic acid C14H14N2O5 4.0 3.0 290.28 0.75 119.49 6.0 4.0 True
6264 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID C12H12N2O3 3.0 2.0 232.24 0.91 82.19 4.0 4.0 True
6265 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID C15H18N2O3 3.0 2.0 274.32 1.94 82.19 5.0 4.0 True
6266 3-isobutyl-1-methyl-7H-xanthine C10H14N4O2 1.0 5.0 222.25 0.08 72.68 2.0 4.0 True
6267 (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE C11H12BrNO3 1.0 4.0 286.12 1.56 69.39 5.0 4.0 True
6268 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER C17H23ClN2O4 2.0 4.0 354.83 3.64 84.5 5.0 4.0 True
6269 METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE C12H13NO6 2.0 6.0 267.24 0.74 115.92 4.0 4.0 True
6270 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID C15H18N2O3 3.0 2.0 274.32 1.78 96.18 6.0 5.0 True
6271 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE C14H10N4 2.0 2.0 234.26 3.11 57.36 1.0 5.0 True
6272 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID C12H19NO6 3.0 5.0 273.29 -0.15 105.09 5.0 5.0 True
6273 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea C16H12Cl2N4S 2.0 2.0 363.27 4.16 74.2 3.0 4.0 True
6274 METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE C17H14F2INO4 2.0 4.0 461.2 3.23 75.63 5.0 4.0 True
6275 N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE C16H12F2INO4 3.0 3.0 447.18 3.15 86.63 5.0 4.0 True
6276 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE C17H22N2O5S2 2.0 6.0 398.51 1.48 95.94 5.0 3.0 True
6277 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile C19H28N8 1.0 8.0 368.49 1.69 85.9 5.0 5.0 True
6278 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile C22H19N7 3.0 6.0 381.44 4.78 102.31 6.0 5.0 True
6279 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE C23H24N8O 1.0 9.0 428.5 4.22 106.47 8.0 5.0 True
6280 N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA C15H12ClFN2O4 3.0 4.0 338.72 3.16 87.66 3.0 4.0 True
6281 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol C20H19F3N4O 1.0 5.0 388.39 3.77 52.49 2.0 5.0 True
6282 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide C21H17F3N4O2 3.0 4.0 414.39 4.5 97.11 5.0 4.0 True
6283 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE C20H15N3O2S 2.0 5.0 361.43 3.8 89.42 3.0 4.0 True
6284 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE C14H13N3 1.0 3.0 223.28 2.92 43.84 1.0 5.0 True
6285 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE C25H31N3O2 1.0 4.0 405.54 4.3 46.5 6.0 4.0 True
6286 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE C25H29ClN4O2 2.0 4.0 452.99 4.54 66.37 6.0 4.0 True
6287 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID C20H14F5NO4 2.0 3.0 427.33 5.03 75.63 5.0 4.0 False
6288 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID C19H14FNO4S 2.0 4.0 371.39 4.51 75.63 5.0 4.0 True
6289 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID C19H10F5NO4S 2.0 4.0 443.35 5.54 75.63 5.0 4.0 False
6290 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID C20H10F7NO4 2.0 3.0 461.29 5.09 75.63 5.0 4.0 False
6291 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID C9H9NO4 4.0 4.0 195.17 0.74 101.61 3.0 5.0 True
6292 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide C23H25ClN2O4 2.0 5.0 428.92 3.73 80.56 7.0 4.0 True
6293 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol C23H29N7O2 2.0 8.0 435.53 2.61 99.41 6.0 4.0 True
6294 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID C19H16INO4 1.0 4.0 449.24 3.88 68.53 4.0 4.0 True
6295 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide C23H25ClN2O4 2.0 5.0 428.92 3.73 80.56 7.0 4.0 True
6296 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE C20H24N4O2 4.0 4.0 352.44 2.53 126.04 8.0 4.0 True
6297 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID C19H22N2O4S 2.0 4.0 374.46 2.43 86.71 6.0 4.0 True
6298 [2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester C19H18N4O3S2 3.0 6.0 414.51 4.2 96.11 7.0 3.0 True
6299 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide C13H10F5N5O2S2 4.0 6.0 427.38 2.0 96.01 5.0 4.0 True
6300 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER C9H17NO4 1.0 4.0 203.24 0.81 66.84 4.0 4.0 True
6301 (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE C11H16ClO3P 0.0 3.0 262.67 3.92 35.53 6.0 5.0 True
6302 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE C26H26N2O2 3.0 2.0 398.51 5.22 65.12 7.0 4.0 False
6303 Indoxyl sulfate C8H7NO4S 2.0 3.0 213.21 1.35 79.39 2.0 4.0 True
6304 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE C20H18N4 3.0 3.0 314.39 4.42 66.73 4.0 5.0 True
6305 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE C26H23N5O 3.0 5.0 421.5 5.4 88.85 7.0 5.0 False
6306 H-89 C20H20BrN3O2S 2.0 4.0 446.37 3.58 71.09 8.0 4.0 True
6307 5-(2-methylpiperazine-1-sulfonyl)isoquinoline C14H17N3O2S 1.0 4.0 291.38 1.22 62.3 2.0 4.0 True
6308 N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE C12H15N3O2S 2.0 4.0 265.34 0.73 71.09 5.0 4.0 True
6309 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID C16H11NO9S 2.0 7.0 393.33 0.31 155.35 5.0 4.0 False
6310 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE C14H9NO7S 2.0 5.0 335.29 0.77 129.05 3.0 4.0 True
6311 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID C22H19NO8 3.0 8.0 425.39 3.12 139.32 8.0 4.0 True
6312 ISOTHIAZOLIDINONE ANALOG C23H26N4O6S 4.0 6.0 486.55 -0.16 164.53 9.0 4.0 False
6313 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol C17H21N5O 3.0 6.0 311.39 2.41 88.47 5.0 5.0 True
6314 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide C20H23ClN6O 3.0 4.0 398.9 3.88 85.94 4.0 4.0 True
6315 N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine C20H15N5 1.0 5.0 325.38 4.48 55.11 2.0 5.0 True
6316 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID C11H14N2O4 4.0 3.0 238.24 -0.07 98.66 5.0 4.0 True
6317 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine C13H10F3N5 1.0 5.0 293.25 3.2 55.11 2.0 5.0 True
6318 SU-11652 C22H27ClN4O2 3.0 3.0 414.94 3.85 77.23 7.0 4.0 True
6319 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime C25H19FN2O4 1.0 5.0 430.44 4.59 71.36 4.0 4.0 True
6320 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime C17H12F2N2O4 1.0 5.0 346.29 2.56 71.36 2.0 4.0 True
6321 Pirodavir C21H27N3O3 0.0 6.0 369.46 3.65 64.55 7.0 4.0 True
6322 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE C22H29N3O3 0.0 6.0 383.49 4.04 64.55 8.0 4.0 True
6323 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE C23H31N3O3 0.0 6.0 397.52 4.43 64.55 9.0 4.0 True
6324 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime C23H17FN2O4 1.0 5.0 404.4 4.08 71.36 3.0 4.0 True
6325 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE C8H12ClN2O6P 4.0 4.0 298.62 0.15 132.48 6.0 4.0 True
6326 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE C16H20N4O 0.0 5.0 284.36 2.12 41.49 3.0 5.0 True
6327 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE C20H28ClN5 4.0 5.0 373.93 2.14 75.0 8.0 5.0 True
6328 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine C20H28ClN5 4.0 5.0 373.93 2.14 75.0 8.0 5.0 True
6329 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL C20H22O4 2.0 4.0 326.39 4.26 58.92 3.0 5.0 True
6330 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide C18H17BrClN3O2 1.0 4.0 422.71 3.7 48.72 4.0 3.0 True
6331 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile C20H16N6S 1.0 7.0 372.46 3.79 87.38 6.0 5.0 True
6332 N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine C18H21N5 0.0 5.0 307.4 3.56 46.32 3.0 5.0 True
6333 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE C20H25N3O 2.0 3.0 323.44 2.17 72.35 5.0 4.0 True
6334 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE C24H25FN4O2 2.0 5.0 420.49 5.17 76.14 6.0 4.0 False
6335 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide C19H23N7O 2.0 7.0 365.44 1.41 87.45 5.0 4.0 True
6336 CAP-1 C18H24ClN3O2S 2.0 4.0 381.93 4.36 57.51 8.0 4.0 True
6337 BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE C13H14ClN3S 1.0 3.0 279.8 3.31 36.75 4.0 5.0 True
6338 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide C16H18N2O5S 3.0 5.0 350.4 0.84 106.94 7.0 4.0 True
6339 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide C16H14N2O3 2.0 4.0 282.3 2.5 82.35 5.0 4.0 True
6340 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE C27H30N2O4 2.0 4.0 446.55 5.34 80.56 4.0 4.0 False
6341 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE C18H22N2O2S2 1.0 4.0 362.52 4.42 49.41 5.0 4.0 True
6342 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE C19H24N2O2S2 1.0 4.0 376.55 4.67 49.41 5.0 4.0 True
6343 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE C19H16N2O4 3.0 5.0 336.35 3.02 91.15 4.0 4.0 True
6344 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE C18H23N5 1.0 5.0 309.42 3.37 69.62 2.0 5.0 True
6345 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one C20H13N3O 3.0 1.0 311.34 4.2 60.68 0.0 5.0 True
6346 MK-0731 C25H28F3N3O2 1.0 3.0 459.51 3.65 47.02 4.0 4.0 True
6347 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide C16H25N3O3 4.0 4.0 307.39 -0.05 104.45 7.0 4.0 True
6348 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE C19H21N3O3S 2.0 3.0 371.46 2.64 82.27 3.0 4.0 True
6349 Kelatorphan C14H18N2O5 4.0 4.0 294.31 0.33 115.73 7.0 4.0 True
6350 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID C18H19NO5 3.0 4.0 329.35 1.97 95.86 7.0 4.0 True
6351 N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine C22H24N6O3 2.0 8.0 420.47 4.2 97.42 7.0 5.0 True
6352 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA C19H14F3N3O2 2.0 3.0 373.33 5.54 63.25 4.0 4.0 False
6353 ABT-341 C19H17F6N5O 1.0 5.0 445.37 2.89 77.04 2.0 4.0 True
6354 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL C18H18ClN3O3 4.0 5.0 359.81 3.54 104.39 6.0 5.0 True
6355 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide C14H11ClN2O4S 3.0 4.0 338.77 0.92 109.49 2.0 4.0 True
6356 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol C17H13F3N2O2 2.0 4.0 334.3 4.32 58.28 3.0 5.0 True
6357 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL C13H10N2O3 4.0 4.0 242.23 2.35 89.37 1.0 5.0 True
6358 7,8-dihydroxy-4-phenyl-2H-chromen-2-one C15H10O4 2.0 4.0 254.24 2.87 70.67 1.0 4.0 True
6359 5-phenyl-2-keto-valeric acid C11H12O3 1.0 2.0 192.21 1.66 54.37 5.0 4.0 True
6360 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE C22H24F3N3O2 1.0 3.0 419.45 3.43 66.64 5.0 4.0 True
6361 PP-121 C17H17N7 2.0 6.0 319.37 3.07 98.3 2.0 5.0 True
6362 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine C17H19N5O2 1.0 7.0 325.37 2.82 88.08 4.0 5.0 True
6363 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine C17H16N6 1.0 6.0 304.36 3.2 82.51 2.0 5.0 True
6364 N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine C18H13ClN4 1.0 4.0 320.78 4.79 42.22 3.0 5.0 True
6365 N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine C20H18N4 1.0 4.0 314.39 4.76 42.22 3.0 5.0 True
6366 N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine C22H23ClN6 2.0 6.0 406.92 4.39 57.49 3.0 5.0 True
6367 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one C21H21FN4O2 2.0 4.0 380.42 2.09 78.09 3.0 4.0 True
6368 Wortmannin C23H24O8 0.0 8.0 428.44 2.54 109.11 3.0 4.0 True
6369 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID C10H11NO3 2.0 3.0 193.2 1.32 80.39 4.0 4.0 True
6370 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE C14H16ClN3 2.0 2.0 261.76 3.2 40.71 2.0 5.0 True
6371 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE C9H8ClN3S 1.0 3.0 225.7 2.85 41.57 2.0 5.0 True
6372 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE C24H20N2O3 1.0 4.0 384.44 4.09 58.64 6.0 4.0 True
6373 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA C20H22ClN5O2 3.0 4.0 399.88 4.98 91.93 5.0 4.0 True
6374 2-(1H-pyrazol-3-yl)-1H-benzimidazole C10H8N4 2.0 2.0 184.2 1.95 57.36 1.0 5.0 True
6375 N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE C17H13N5O 3.0 3.0 303.33 3.21 86.46 3.0 5.0 True
6376 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM C19H24N7O2 5.0 4.0 382.45 0.65 112.16 5.0 5.0 True
6377 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- C23H25ClFN3O3 1.0 5.0 445.92 4.01 63.69 6.0 4.0 True
6378 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE C9H10N4S 2.0 4.0 206.27 1.63 59.63 1.0 4.0 True
6379 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE C12H15N3 2.0 2.0 201.27 1.89 54.7 3.0 5.0 True
6380 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine C18H29N 0.0 1.0 259.44 4.69 3.24 5.0 5.0 True
6381 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE C18H20Cl2N2O3 2.0 4.0 383.28 4.37 73.58 7.0 4.0 True
6382 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O 3.0 4.0 397.48 4.36 92.61 6.0 5.0 True
6383 3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine C10H13N5 1.0 5.0 203.25 1.33 69.62 2.0 5.0 True
6384 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine C7H7N5S 2.0 6.0 193.24 0.76 90.71 1.0 5.0 True
6385 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine C15H13Cl2N5 1.0 5.0 334.21 3.59 69.62 3.0 5.0 True
6386 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID C17H16Cl2N2O4 3.0 3.0 383.23 4.88 87.66 5.0 4.0 True
6387 {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid C22H26O7 2.0 6.0 402.44 3.86 102.29 12.0 5.0 False
6388 AMG-208 C22H17N5O2 0.0 7.0 383.41 3.93 74.43 5.0 5.0 True
6389 Latrunculin B C20H29NO5S 2.0 6.0 395.52 3.3 84.86 1.0 4.0 True
6390 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE C12H19NO4 1.0 4.0 241.29 0.96 72.47 7.0 4.0 True
6391 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE C9H10ClNO2 2.0 2.0 199.64 1.06 49.33 3.0 4.0 True
6392 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide C10H8N4O2S2 2.0 5.0 280.33 1.33 101.73 2.0 4.0 True
6393 IDD594 C16H12BrF2NO3S 2.0 3.0 416.24 3.66 58.56 6.0 3.0 True
6394 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE C15H20O 0.0 1.0 216.32 4.18 17.07 7.0 4.0 True
6395 N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine C21H37N3O3 2.0 4.0 379.55 4.4 84.22 16.0 4.0 False
6396 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE C17H13N3O3 1.0 4.0 307.31 1.61 84.64 1.0 4.0 True
6397 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile C15H13ClF3N3O2 1.0 4.0 359.74 2.9 68.85 1.0 5.0 True
6398 LGD-2226 C14H9F9N2O 1.0 2.0 392.22 4.48 36.1 3.0 4.0 True
6399 (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol C15H28N2O5 4.0 6.0 316.4 -0.18 105.75 7.0 5.0 True
6400 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE C26H25FN4O2 2.0 4.0 444.51 4.58 70.25 6.0 4.0 True
6401 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide C19H18FN3O2 2.0 3.0 339.37 3.4 57.36 3.0 4.0 True
6402 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE C16H14N2O 1.0 3.0 250.3 3.4 48.14 3.0 5.0 True
6403 RO-4584820 C18H21F2N5O4S 2.0 8.0 441.46 1.41 127.51 6.0 4.0 True
6404 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA C23H26ClN5O3 3.0 6.0 455.95 5.08 99.61 7.0 4.0 False
6405 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM C19H15ClF2N6 2.0 6.0 400.82 5.27 67.66 5.0 5.0 False
6406 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE C20H16F3N5O 1.0 6.0 399.38 5.36 64.86 5.0 5.0 False
6407 {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid C8H5N3O6S 1.0 8.0 271.21 1.41 132.5 5.0 4.0 True
6408 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine C25H31N5O 2.0 6.0 417.56 4.4 90.29 7.0 5.0 True
6409 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol C16H16O 1.0 1.0 224.3 4.18 20.23 2.0 5.0 True
6410 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol C14H10Br2O 1.0 1.0 354.04 5.09 20.23 2.0 5.0 False
6411 3,5-dibromobiphenyl-4-ol C12H8Br2O 1.0 1.0 328.0 4.58 20.23 1.0 5.0 True
6412 2,6-dibromo-4-phenoxyphenol C12H8Br2O2 1.0 2.0 344.0 4.71 29.46 2.0 5.0 True
6413 N-(3,5-dibromo-4-hydroxyphenyl)benzamide C13H9Br2NO2 2.0 2.0 371.03 4.17 49.33 2.0 4.0 True
6414 N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid C19H23NO7S 3.0 5.0 409.46 2.62 130.0 11.0 4.0 False
6415 N-[(6-butoxynaphthalen-2-yl)sulfonyl]-D-glutamic acid C19H23NO7S 3.0 5.0 409.46 2.62 130.0 11.0 4.0 False
6416 N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID C20H25NO7S 3.0 5.0 423.49 3.01 130.0 12.0 4.0 False
6417 N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID C23H20N2O7S 3.0 6.0 468.49 2.89 153.79 10.0 4.0 False
6418 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID C17H27NO4 2.0 4.0 309.41 2.51 75.63 8.0 5.0 True
6419 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID C14H19NO4 2.0 4.0 265.31 1.26 75.63 4.0 5.0 True
6420 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol C18H14N4O 1.0 5.0 302.34 3.09 63.31 3.0 5.0 True
6421 N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID C23H19FN2O7S 3.0 6.0 486.48 3.03 153.79 10.0 4.0 False
6422 3-pyridin-4-yl-1H-indazole C12H9N3 1.0 2.0 195.22 2.62 41.57 1.0 5.0 True
6423 5-benzyl-1,3-thiazol-2-amine C10H10N2S 1.0 3.0 190.27 2.32 38.91 2.0 5.0 True
6424 2-aminoethyl naphthalen-1-ylacetate C14H15NO2 1.0 3.0 229.28 1.88 52.32 4.0 4.0 True
6425 (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine C22H22N2O9S 5.0 9.0 490.49 1.79 174.87 10.0 4.0 False
6426 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide C15H16N6OS2 2.0 8.0 360.47 3.03 84.73 5.0 4.0 True
6427 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) C18H23F3N2O3 2.0 3.0 372.39 2.4 75.27 8.0 4.0 True
6428 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE C8H17NOS2 3.0 3.0 207.36 1.65 43.09 7.0 5.0 True
6429 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid C21H18O3 1.0 2.0 318.37 4.43 46.53 6.0 5.0 True
6430 N-Methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide C16H15N3O3S 3.0 4.0 329.38 2.0 87.3 4.0 4.0 True
6431 N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide C17H15N5O3S2 3.0 7.0 401.47 2.11 112.55 5.0 4.0 True
6432 3-{[(2,2-dioxido-1,3-dihydro-2-benzothien-5-yl)amino]methylene}-5-(1,3-oxazol-5-yl)-1,3-dihydro-2H-indol-2-one C20H15N3O4S 2.0 6.0 393.42 3.18 101.3 3.0 4.0 True
6433 4-{[(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide C18H14N4O3S2 3.0 6.0 398.47 3.35 100.19 5.0 4.0 True
6434 3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole C16H15N5O3S 5.0 5.0 357.4 1.26 137.17 4.0 3.0 True
6435 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene C15H24 0.0 0.0 204.36 5.04 0.0 2.0 5.0 False
6436 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine C12H12F3N 1.0 1.0 227.23 3.01 26.02 0.0 5.0 True
6437 (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol C9H10F3NO 2.0 2.0 205.18 1.7 46.25 2.0 5.0 True
6438 N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine C16H13F3IN5O 3.0 6.0 475.21 3.87 89.0 6.0 5.0 True
6439 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID C20H23N5O4 5.0 5.0 397.44 1.46 153.96 7.0 4.0 False
6440 5-hydroxynaphthalene-1-sulfonamide C10H9NO3S 2.0 3.0 223.25 1.19 80.39 1.0 4.0 True
6441 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide C14H12N4O3S 3.0 4.0 316.34 1.46 117.94 3.0 4.0 True
6442 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide C10H9ClN4O2S 2.0 5.0 284.73 1.52 97.97 3.0 4.0 True
6443 N-phenyl-1H-pyrazole-3-carboxamide C10H9N3O 2.0 2.0 187.2 1.66 57.78 2.0 5.0 True
6444 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide C12H11FN4O2 3.0 3.0 262.24 1.76 86.88 3.0 4.0 True
6445 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide C17H13FN4O2 3.0 3.0 324.32 3.05 86.88 4.0 4.0 True
6446 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide C17H11F3N4O2 3.0 3.0 360.3 3.33 86.88 4.0 4.0 True
6447 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile C10H10ClN5 1.0 5.0 235.68 2.07 66.01 2.0 5.0 True
6448 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE C16H23N7 3.0 7.0 313.41 2.1 104.06 4.0 5.0 True
6449 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide C16H17F2N5O2 4.0 4.0 349.34 1.42 98.91 4.0 4.0 True
6450 AT-7519 C16H17Cl2N5O2 4.0 4.0 382.25 2.45 98.91 4.0 4.0 True
6451 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE C22H19ClF2N4O3S 2.0 6.0 492.94 3.08 83.44 6.0 4.0 True
6452 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine C13H9Br2N5 2.0 5.0 395.06 3.38 90.71 1.0 5.0 True
6453 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE C15H15N5O2 2.0 7.0 297.32 1.87 109.17 3.0 5.0 True
6454 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine C17H15N5 1.0 5.0 289.34 2.65 67.93 2.0 5.0 True
6455 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid C24H21NO4 1.0 4.0 387.44 4.12 74.68 9.0 4.0 True
6456 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine C18H20ClN5 2.0 4.0 341.85 3.11 70.83 3.0 5.0 True
6457 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine C19H22ClN5 2.0 4.0 355.87 3.4 70.83 4.0 5.0 True
6458 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium C18H21ClN5 2.0 3.0 342.85 2.43 72.45 3.0 5.0 True
6459 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol C14H17NO6 4.0 7.0 295.29 -1.02 111.74 2.0 5.0 True
6460 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate C20H27ClN2O5 1.0 5.0 410.9 2.94 84.94 6.0 4.0 True
6461 (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE C18H21ClO5 2.0 5.0 352.81 3.93 83.83 0.0 4.0 True
6462 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile C21H13Cl2N3O2 1.0 4.0 410.26 6.11 70.93 5.0 5.0 False
6463 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE C10H14N2O3S 2.0 3.0 242.3 0.01 89.26 4.0 4.0 True
6464 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID C9H11NO4S 2.0 3.0 229.26 0.35 97.46 4.0 4.0 True
6465 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE C11H15NO4S 1.0 4.0 257.31 0.83 86.46 5.0 4.0 True
6466 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE C12H13FN2O9 3.0 9.0 348.24 -0.34 165.43 5.0 5.0 False
6467 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE C20H15NO4 1.0 4.0 333.34 3.08 76.37 4.0 4.0 True
6468 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL C8H14N2O2S2 3.0 6.0 234.35 0.36 79.37 5.0 5.0 True
6469 (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID C12H16O2S 2.0 2.0 224.32 2.64 37.3 6.0 5.0 True
6470 Fasudil C14H17N3O2S 1.0 4.0 291.38 1.22 62.3 2.0 4.0 True
6471 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine C17H27N7O4 4.0 11.0 393.45 -0.73 157.8 9.0 5.0 False
6472 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE C22H21F3N4O2S 1.0 6.0 462.5 3.29 89.18 4.0 4.0 True
6473 indane-5-sulfonamide C9H11NO2S 1.0 2.0 197.26 0.82 60.16 1.0 4.0 True
6474 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile C17H17ClN4O 2.0 4.0 328.8 2.3 69.85 0.0 4.0 True
6475 Methylthioninium C16H18N3S 0.0 3.0 284.41 3.86 19.37 2.0 5.0 True
6476 Coumarin 120 C10H9NO2 1.0 3.0 175.19 1.68 56.23 0.0 4.0 True
6477 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide C19H16N2O2 2.0 3.0 304.35 4.04 73.12 4.0 4.0 True
6478 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE C18H20N2O7S 3.0 7.0 408.43 1.2 125.4 5.0 4.0 True
6479 11-MERCAPTOUNDECANOIC ACID C11H22O2S 2.0 2.0 218.36 3.51 37.3 10.0 4.0 False
6480 (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide C18H15ClN2O3 2.0 4.0 342.78 4.31 82.35 4.0 4.0 True
6481 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE C19H16ClN3O3S 2.0 5.0 401.88 2.71 80.2 6.0 4.0 True
6482 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE C22H20ClN3O3S 2.0 5.0 441.94 3.63 80.2 5.0 4.0 True
6483 (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID C16H28O3 1.0 2.0 268.4 4.2 46.53 9.0 5.0 True
6484 (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE C11H12FN 1.0 1.0 177.22 2.96 23.85 4.0 5.0 True
6485 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID C17H12ClNO4S2 1.0 5.0 393.87 4.28 70.75 5.0 4.0 True
6486 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine C12H11N5O 2.0 5.0 241.25 1.61 89.71 2.0 5.0 True
6487 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate C16H16O6 3.0 6.0 304.3 3.0 96.22 3.0 4.0 True
6488 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE C19H37NO7P2 3.0 5.0 453.45 4.95 116.53 15.0 4.0 False
6489 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID C14H12N2O3 2.0 4.0 256.26 3.81 82.25 3.0 5.0 True
6490 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine C14H15N5O 2.0 5.0 269.31 2.39 89.71 4.0 5.0 True
6491 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE C16H15N3 3.0 1.0 249.32 3.43 65.66 2.0 5.0 True
6492 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE C16H26N5O7PS 5.0 11.0 463.45 0.73 172.08 9.0 5.0 False
6493 (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE C13H13NO 0.0 2.0 199.25 2.78 22.0 2.0 5.0 True
6494 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide C22H34N4O2 3.0 4.0 386.54 1.44 87.46 7.0 4.0 True
6495 Emivirine C17H22N2O3 1.0 4.0 302.37 2.24 64.09 6.0 4.0 True
6496 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide C13H15IN2O2 2.0 2.0 358.18 2.46 54.12 4.0 5.0 True
6497 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid C20H14N2O2 2.0 2.0 314.34 4.6 65.98 3.0 4.0 True
6498 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE C16H18N2O2S 2.0 4.0 302.4 3.35 62.22 3.0 5.0 True
6499 2-(3-NITROPHENYL)ACETIC ACID C8H7NO4 1.0 3.0 181.15 1.22 80.44 3.0 4.0 True
6500 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine C8H11N3S 1.0 4.0 181.26 1.16 51.8 0.0 5.0 True
6501 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE C18H21F2N3O7S 1.0 8.0 461.44 0.68 135.03 9.0 4.0 True
6502 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID C15H14N2O5 2.0 6.0 302.29 3.52 100.71 5.0 5.0 True
6503 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime C20H18FN5O 2.0 6.0 363.4 3.48 97.28 2.0 5.0 True
6504 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE C19H18N2O2S 2.0 3.0 338.43 3.41 52.57 3.0 3.0 True
6505 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE C13H16N2O5S 4.0 5.0 312.35 0.41 104.73 7.0 4.0 True
6506 (1R)-menthyl hexyl phosphonate group C16H33O3P 1.0 2.0 304.41 5.23 46.53 8.0 4.0 False
6507 (1S)-menthyl hexyl phosphonate group C16H33O3P 1.0 2.0 304.41 5.23 46.53 8.0 4.0 False
6508 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE C12H19N5O2S2 3.0 5.0 329.45 -0.22 90.7 3.0 3.0 True
6509 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE C15H19N5O2 2.0 7.0 301.35 1.58 101.21 5.0 5.0 True
6510 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE C24H15NO6 2.0 6.0 413.39 4.62 109.9 3.0 4.0 True
6511 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL C15H13NO2 1.0 3.0 239.27 3.82 46.26 1.0 5.0 True
6512 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL C13H7Br2NO2 1.0 3.0 369.01 4.73 46.26 1.0 5.0 True
6513 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE C15H13NO 0.0 2.0 223.28 4.11 26.03 1.0 5.0 True
6514 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE C17H13F3N2O3 3.0 4.0 350.3 2.48 70.59 6.0 3.0 True
6515 Methyl red C15H15N3O2 1.0 4.0 269.3 3.87 65.26 4.0 5.0 True
6516 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE C14H12FN5OS2 2.0 7.0 349.42 3.0 85.83 4.0 4.0 True
6517 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide C13H14BrN3O3S 2.0 3.0 372.24 1.81 96.26 3.0 4.0 True
6518 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA C19H18N4O3S 3.0 6.0 382.45 2.71 107.27 5.0 4.0 True
6519 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE C20H20N2O5S 0.0 5.0 400.46 2.08 83.99 5.0 4.0 True
6520 4-(1H-IMIDAZOL-1-YL)PHENOL C9H8N2O 1.0 3.0 160.18 1.58 38.05 1.0 5.0 True
6521 Terbutryn C10H19N5S 2.0 6.0 241.36 2.24 62.73 4.0 5.0 True
6522 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID C17H18N2O3 2.0 4.0 298.34 4.8 82.25 3.0 5.0 True
6523 S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate C10H19NO3S2 1.0 5.0 265.4 1.87 57.61 3.0 4.0 True
6524 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM C19H15N7O2 0.0 6.0 373.38 3.19 110.93 5.0 4.0 True
6525 4-Methyl-5-[(2Z)-2-{[4-(4-morpholinyl)phenyl]imino}-2,5-dihydro-4-pyrimidinyl]-1,3-thiazol-2-amine C18H20N6OS 1.0 6.0 368.47 2.82 88.46 3.0 5.0 True
6526 (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid C27H32O4 2.0 3.0 420.55 5.77 74.6 3.0 4.0 False
6527 N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE C24H18F3N5O 2.0 5.0 449.44 5.86 79.8 5.0 4.0 False
6528 METHOXYUNDECYLPHOSPHINIC ACID C12H27O3P 1.0 2.0 250.32 4.35 46.53 11.0 4.0 False
6529 N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE C23H31N3O6S 3.0 6.0 477.58 1.29 128.95 13.0 4.0 False
6530 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL C18H26O4 2.0 4.0 306.4 2.35 66.76 3.0 4.0 True
6531 Myxopyronin B C23H31NO6 2.0 6.0 417.5 4.8 105.84 11.0 4.0 False
6532 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE C13H22N2O3 1.0 4.0 254.33 1.55 60.85 1.0 4.0 True
6533 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one C13H15NO3 0.0 4.0 233.27 1.86 40.46 2.0 4.0 True
6534 [N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid C20H23N3O5 3.0 5.0 385.42 0.75 124.17 9.0 4.0 True
6535 Tricetin C15H10O7 5.0 7.0 302.24 1.99 131.36 1.0 4.0 True
6536 Myristic acid C14H28O2 1.0 1.0 228.38 4.77 37.3 12.0 5.0 False
6537 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid C21H16N4O5 4.0 6.0 404.38 3.72 155.37 5.0 5.0 False
6538 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE C18H21N5O2 3.0 6.0 339.4 3.76 95.95 5.0 5.0 True
6539 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine C17H20N4O2 2.0 6.0 312.37 1.81 96.28 4.0 4.0 True
6540 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide C16H16N2OS 2.0 2.0 284.38 3.51 44.89 4.0 4.0 True
6541 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one C15H11BrClNO2S 1.0 3.0 384.68 4.59 40.54 2.0 4.0 True
6542 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate) C21H22N5O7P 5.0 9.0 487.41 1.64 171.82 7.0 5.0 False
6543 5-aminonaphthalene-2-sulfonic acid C10H9NO3S 2.0 3.0 223.25 1.67 80.39 1.0 4.0 True
6544 (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE C23H25F2N3O 1.0 2.0 397.47 4.21 35.58 3.0 4.0 True
6545 N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE C17H13ClNO5P 3.0 3.0 377.72 4.22 95.86 4.0 4.0 True
6546 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE C19H22N6O2 3.0 6.0 366.43 3.15 118.81 6.0 4.0 True
6547 N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide C20H18N6O 2.0 6.0 358.41 3.23 84.73 4.0 4.0 True
6548 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE C21H20F2N2O 1.0 2.0 354.4 3.67 46.33 4.0 4.0 True
6549 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE C13H15N2O8P 3.0 7.0 358.24 1.31 144.29 5.0 5.0 False
6550 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE C19H18F2N2O 0.0 1.0 328.36 4.09 23.55 2.0 4.0 True
6551 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE C15H23N5O 2.0 5.0 289.38 3.02 89.71 4.0 5.0 True
6552 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE C18H22N6O3S 3.0 7.0 402.48 2.7 135.88 6.0 4.0 True
6553 3,6,9,12,15-PENTAOXATRICOSAN-1-OL C18H38O6 1.0 6.0 350.5 2.42 66.38 21.0 5.0 False
6554 (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE C21H24F2N4O 2.0 3.0 386.45 3.74 70.72 6.0 4.0 True
6555 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID C17H14N2O6 3.0 5.0 342.31 1.22 133.66 7.0 4.0 True
6556 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID C17H12N2O3 2.0 4.0 292.29 4.66 82.25 3.0 4.0 True
6557 NAM NAPTHYLAMINOALANINE C13H14N2O 2.0 2.0 214.27 1.19 69.11 3.0 5.0 True
6558 2-Naphthalenesulfonic acid C10H8O3S 1.0 2.0 208.24 2.09 54.37 1.0 4.0 True
6559 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL C10H17NO4S 3.0 6.0 247.32 -0.26 82.28 3.0 5.0 True
6560 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE C9H16N2O3 3.0 2.0 200.24 0.7 78.43 3.0 4.0 True
6561 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID C11H20N2O3 3.0 2.0 228.29 1.48 78.43 5.0 4.0 True
6562 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID C13H24N2O3 3.0 2.0 256.35 2.26 78.43 7.0 4.0 True
6563 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID C14H26N2O3 3.0 2.0 270.37 2.65 78.43 8.0 4.0 True
6564 (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide C15H28N2O4S 4.0 5.0 332.47 0.34 85.19 7.0 4.0 True
6565 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester C18H18O6 3.0 6.0 330.34 1.68 96.22 3.0 4.0 True
6566 2,6-dicarboxynaphthalene C12H8O4 2.0 2.0 216.19 2.24 74.6 2.0 4.0 True
6567 N-(carboxycarbonyl)-D-phenylalanine C11H11NO5 3.0 3.0 237.21 -0.12 103.7 4.0 4.0 True
6568 (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene C10H10O2 2.0 2.0 162.19 1.11 40.46 0.0 5.0 True
6569 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL C14H13BN2O3S 1.0 4.0 300.15 0.72 69.97 2.0 4.0 True
6570 Methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethyl-2,4-octadienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate C23H31NO6 0.0 6.0 417.5 4.52 99.1 10.0 4.0 False
6571 6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one C17H15N5O 3.0 4.0 305.34 2.17 100.45 3.0 4.0 True
6572 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE C18H17N5O 3.0 4.0 319.37 2.48 100.45 3.0 5.0 True
6573 N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE C22H29F3N4O3S 4.0 5.0 486.56 2.68 127.31 10.0 4.0 False
6574 N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID C13H20N2O5S 2.0 5.0 316.38 0.85 95.94 7.0 4.0 True
6575 (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID C16H17NO4 3.0 3.0 287.31 1.89 100.62 6.0 5.0 True
6576 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION C14H16IN2O6 2.0 6.0 435.19 0.87 132.6 9.0 4.0 True
6577 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE C19H22O3 1.0 3.0 298.38 4.16 50.44 3.0 5.0 True
6578 N-DODECANOYL-L-TYROSINE C21H33NO4 3.0 3.0 363.5 4.43 86.63 14.0 4.0 False
6579 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE C21H27ClFNO4S 1.0 4.0 443.97 3.74 72.47 5.0 4.0 True
6580 1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone C21H18FN3O4S 2.0 6.0 427.46 3.21 100.76 4.0 4.0 True
6581 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID C22H27NO3S 1.0 3.0 385.53 5.68 57.61 5.0 4.0 False
6582 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE C22H30N2O4 2.0 4.0 386.49 2.65 90.65 6.0 4.0 True
6583 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate C17H13BrN2O3S 1.0 4.0 405.27 3.46 58.64 4.0 3.0 True
6584 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate C17H13ClN2O3S 1.0 4.0 360.82 3.35 58.64 4.0 3.0 True
6585 (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL C15H31NO4 4.0 5.0 289.42 0.5 84.16 9.0 5.0 True
6586 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate C17H13IN2O3S 1.0 4.0 452.27 3.3 58.64 4.0 3.0 True
6587 (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol C19H26N6O 3.0 7.0 354.46 3.04 87.37 8.0 5.0 True
6588 1-Naphthoxyacetic acid C12H10O3 1.0 2.0 202.21 2.3 46.53 3.0 4.0 True
6589 (1R,2R)-N-(2-Aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide C17H26N2O4S 2.0 5.0 354.47 1.35 98.49 7.0 4.0 True
6590 CYCLOHEXYL-NORSTATINE C13H25NO3 2.0 4.0 243.35 1.6 72.55 5.0 4.0 True
6591 N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE C18H26N2O4 2.0 3.0 334.42 2.92 89.46 8.0 4.0 True
6592 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE C9H13N3O2 2.0 4.0 195.22 1.36 81.19 5.0 5.0 True
6593 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE C16H17ClO5 2.0 5.0 324.76 3.15 83.83 0.0 4.0 True
6594 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE C16H17ClO5 2.0 5.0 324.76 3.15 83.83 0.0 4.0 True
6595 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID C8H7NO5 2.0 4.0 197.15 0.93 100.67 3.0 4.0 True
6596 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION C14H17N2O6 2.0 6.0 309.3 0.27 132.6 9.0 4.0 True
6597 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID C11H13NO7P 1.0 6.0 302.2 1.78 129.8 8.0 4.0 True
6598 ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE C12H15NO7 3.0 7.0 285.25 -0.2 122.29 3.0 5.0 True
6599 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid C21H13N3O4 1.0 5.0 371.35 4.57 106.22 4.0 4.0 True
6600 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine C16H13N5 1.0 5.0 275.31 2.77 69.62 1.0 5.0 True
6601 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE C14H15N3O5S2 3.0 5.0 369.42 1.15 135.43 4.0 4.0 True
6602 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid C16H15NO5 1.0 4.0 301.3 4.06 93.58 6.0 5.0 True
6603 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide C18H28N4O4S2 2.0 6.0 428.58 1.15 98.82 3.0 4.0 True
6604 (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide C18H27N3O4S2 1.0 5.0 413.57 1.02 86.79 3.0 4.0 True
6605 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide C19H29N3O4S2 1.0 5.0 427.59 1.32 86.79 3.0 4.0 True
6606 3-[(3-Nitrophenyl)sulfamoyl]-2-thiophenecarboxylic acid C11H8N2O6S2 2.0 6.0 328.33 2.16 126.61 5.0 4.0 True
6607 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE C14H10F3NO5 1.0 5.0 329.23 3.2 97.51 2.0 4.0 True
6608 SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER C22H30O5 1.0 4.0 374.48 3.9 80.67 4.0 4.0 True
6609 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL C23H32N6O4S 4.0 9.0 488.61 2.8 142.12 12.0 4.0 False
6610 N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide C19H25N3O4 1.0 5.0 359.43 3.15 86.88 8.0 4.0 True
6611 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE C11H17N5O2 2.0 7.0 251.29 2.0 116.48 4.0 5.0 True
6612 Nocodazole C14H11N3O3S 2.0 5.0 301.33 3.03 84.08 3.0 4.0 True
6613 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE C10H7BrN2O2 1.0 4.0 267.08 2.25 69.12 2.0 4.0 True
6614 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE C18H17N3O2 1.0 4.0 307.35 3.1 72.36 5.0 4.0 True
6615 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one C10H13N3O 1.0 4.0 191.23 1.21 68.87 0.0 4.0 True
6616 5-methyl-6-phenylquinazoline-2,4-diamine C15H14N4 2.0 4.0 250.31 2.77 77.82 1.0 5.0 True
6617 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine C11H13N5O2 2.0 7.0 247.26 0.49 109.17 5.0 5.0 True
6618 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID C12H10O3S 2.0 2.0 234.28 2.64 57.53 2.0 5.0 True
6619 DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE C24H24O7 2.0 7.0 424.45 3.15 102.29 6.0 4.0 True
6620 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol C15H29NO4 5.0 5.0 287.4 0.32 92.95 9.0 5.0 True
6621 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID C23H20O10 4.0 8.0 456.4 2.21 167.66 10.0 4.0 False
6622 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE C16H28N2O3 2.0 3.0 296.41 2.09 75.27 11.0 4.0 False
6623 N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE C16H27NO4 1.0 4.0 297.39 2.52 72.47 11.0 4.0 False
6624 2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol C16H19ClN6O 3.0 7.0 346.82 3.21 87.89 6.0 5.0 True
6625 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE C10H6N2O2S2 1.0 5.0 250.3 2.02 62.55 1.0 4.0 True
6626 Homogentisic acid C8H8O4 3.0 3.0 168.15 0.72 77.76 2.0 4.0 True
6627 PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID C16H30N2O6 4.0 6.0 346.42 -0.42 124.96 9.0 4.0 True
6628 Sulthiame C10H14N2O4S2 1.0 4.0 290.37 0.26 97.54 2.0 4.0 True
6629 METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE C19H18O3 0.0 3.0 294.35 4.02 35.53 5.0 4.0 True
6630 N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine C18H17N7 5.0 5.0 331.38 4.36 93.45 6.0 5.0 True
6631 9-(2-carboxyethyl)-10-methylanthracene endoperoxide C18H16O4 1.0 3.0 296.32 3.33 55.76 3.0 5.0 True
6632 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME C14H17NO3 1.0 4.0 247.29 2.85 58.89 3.0 4.0 True
6633 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME C14H16FNO3 1.0 4.0 265.28 2.99 58.89 3.0 4.0 True
6634 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME C13H17NO3 1.0 4.0 235.28 2.71 58.89 3.0 4.0 True
6635 2-Methyl-2-propanyl [(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate C11H19N3O3 1.0 5.0 241.29 2.29 77.25 3.0 4.0 True
6636 2-Methyl-2-propanyl [(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate C11H19N3O3 1.0 5.0 241.29 2.29 77.25 3.0 4.0 True
6637 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one C19H21N7O 3.0 7.0 363.43 3.11 96.24 2.0 5.0 True
6638 PD-166326 C21H16Cl2N4O2 2.0 6.0 427.29 4.54 80.04 4.0 4.0 True
6639 N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE C17H14N6 2.0 6.0 302.34 3.61 67.14 4.0 5.0 True
6640 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide C19H25F3N6O2S 3.0 7.0 458.51 3.04 99.25 7.0 4.0 True
6641 S-palmitoyl-L-cysteine C19H37NO3S 2.0 4.0 359.58 5.14 80.39 17.0 4.0 False
6642 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide C24H31ClN2O2 0.0 3.0 414.98 4.53 32.78 9.0 4.0 True
6643 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE C17H15N9 3.0 8.0 345.37 2.12 119.61 6.0 5.0 True
6644 (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE C17H19ClO5 2.0 5.0 338.79 3.54 83.83 0.0 4.0 True
6645 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile C16H21N3O2 2.0 5.0 287.36 1.97 77.64 5.0 5.0 True
6646 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE C17H17N3O2 2.0 3.0 295.34 2.18 65.2 3.0 4.0 True
6647 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide C24H21F2N5O2 2.0 6.0 449.46 3.95 80.95 5.0 4.0 True
6648 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE C22H20N4O2 1.0 4.0 372.43 4.0 71.11 4.0 4.0 True
6649 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide C25H29N5O2 2.0 6.0 431.54 3.24 79.38 7.0 4.0 True
6650 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine C19H16FN3OS 1.0 5.0 353.42 5.58 50.95 4.0 5.0 False
6651 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE C19H21N7 2.0 7.0 347.43 3.73 90.93 5.0 5.0 True
6652 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE C19H14ClN7 2.0 7.0 375.82 4.01 90.93 5.0 5.0 True
6653 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid C17H15N5O2 2.0 6.0 321.34 2.42 92.93 3.0 5.0 True
6654 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol C17H16N2O3 3.0 4.0 296.33 3.47 78.37 3.0 5.0 True
6655 Diethylene glycol diethyl ether C8H18O3 0.0 3.0 162.23 1.08 27.69 8.0 5.0 True
6656 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE C21H16N4O 2.0 3.0 340.39 3.58 70.67 2.0 5.0 True
6657 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE C12H12N2OS 1.0 4.0 232.31 3.4 41.99 3.0 4.0 True
6658 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE C18H20N8 1.0 8.0 348.41 1.88 85.38 4.0 5.0 True
6659 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide C18H24N6O 4.0 6.0 340.43 2.31 118.95 5.0 5.0 True
6660 N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE C20H16N8O 3.0 8.0 384.4 3.44 120.03 5.0 4.0 True
6661 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine C16H18N2 1.0 2.0 238.33 3.53 16.96 3.0 5.0 True
6662 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE C19H33N2O6P 4.0 8.0 416.45 3.13 132.47 14.0 4.0 False
6663 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide C20H15BrClN3O4 3.0 5.0 476.71 2.87 100.43 4.0 4.0 True
6664 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid C24H29NO7 4.0 6.0 443.5 3.46 133.16 5.0 4.0 True
6665 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE C9H17O8P 2.0 6.0 284.2 0.37 119.36 10.0 4.0 False
6666 OCTANE-1,3,5,7-TETRACARBOXYLIC ACID C12H18O8 4.0 4.0 290.27 0.75 149.2 10.0 5.0 False
6667 1-(biphenyl-4-ylmethyl)-1H-imidazole C16H14N2 0.0 2.0 234.3 3.6 17.82 3.0 5.0 True
6668 S-(4-BROMOBENZYL)CYSTEINE C10H12BrNO2S 2.0 3.0 290.18 2.09 63.32 5.0 5.0 True
6669 p-Benzoyl-L-phenylalanine C16H15NO3 2.0 3.0 269.3 1.87 80.39 5.0 4.0 True
6670 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA C16H19FN4OS 2.0 4.0 334.42 2.85 59.07 6.0 4.0 True
6671 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL C14H10Cl4O4S2 0.0 4.0 448.18 4.77 68.28 3.0 4.0 True
6672 Phenylalanylmethylchloride C10H12ClNO 1.0 2.0 197.66 1.36 43.09 4.0 4.0 True
6673 (2R)-2-[(1R)-1-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid C14H15N5O5S2 3.0 10.0 397.44 -0.09 156.33 7.0 4.0 False
6674 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate C17H33O8P 2.0 6.0 396.42 3.49 119.36 16.0 4.0 False
6675 N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine C13H17N2O8P 3.0 6.0 360.26 1.53 156.07 9.0 4.0 False
6676 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID C14H16N2O5 3.0 5.0 292.29 0.94 106.94 6.0 4.0 True
6677 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one C17H12ClFN2O2 1.0 3.0 330.75 3.95 54.98 4.0 4.0 True
6678 Gosogliptin C17H24F2N6O 1.0 6.0 366.42 0.2 64.6 3.0 4.0 True
6679 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole C21H18N2O2S 1.0 4.0 362.45 5.49 47.14 5.0 5.0 False
6680 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline C25H20N4O 1.0 4.0 392.46 5.19 63.69 6.0 5.0 False
6681 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid C16H18N2O2 1.0 2.0 270.33 3.17 53.43 2.0 4.0 True
6682 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline C24H18N4O 1.0 4.0 378.44 5.27 63.69 5.0 5.0 False
6683 Mardepodect C25H20N4O 0.0 5.0 392.46 5.28 52.83 5.0 5.0 False
6684 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE C20H19FN2O6 2.0 6.0 402.38 2.53 102.96 8.0 4.0 True
6685 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE C24H23N3O3 0.0 6.0 401.47 4.46 56.71 5.0 5.0 True
6686 (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE C21H27FO4 1.0 4.0 362.44 4.86 55.76 6.0 4.0 True
6687 PQ-10 C22H21N5O3 0.0 8.0 403.44 3.25 82.49 5.0 5.0 True
6688 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL C22H21N3O4 2.0 7.0 391.43 3.98 89.64 7.0 5.0 True
6689 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL C20H17N3O2 2.0 5.0 331.38 3.96 71.18 5.0 5.0 True
6690 PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE C12H15N2O8P 3.0 6.0 346.23 1.14 156.07 9.0 4.0 False
6691 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE C22H18FN3O5 1.0 8.0 423.4 4.2 99.61 7.0 4.0 True
6692 4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid C14H14N2O4 2.0 5.0 274.28 1.29 87.99 6.0 4.0 True
6693 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID C12H9F2O5P 3.0 2.0 302.17 2.77 94.83 3.0 4.0 True
6694 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine C13H12N4 1.0 4.0 224.27 2.22 56.73 1.0 5.0 True
6695 Piceatannol C14H12O4 4.0 4.0 244.25 2.68 80.92 2.0 5.0 True
6696 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid C19H19F3N2O3 1.0 3.0 380.37 4.83 62.66 4.0 4.0 True
6697 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID C16H18N2O9 4.0 7.0 382.33 -0.04 171.82 12.0 4.0 False
6698 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID C18H11Cl2N3O4 2.0 5.0 404.21 4.53 101.41 5.0 4.0 True
6699 METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID C18H27N3O4 4.0 4.0 349.43 1.02 107.53 9.0 4.0 True
6700 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE C17H33N2O7PS 4.0 7.0 440.5 1.23 142.03 15.0 4.0 False
6701 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE C18H35N2O7PS 4.0 7.0 454.53 1.62 142.03 16.0 4.0 False
6702 [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE C21H17N7 2.0 7.0 367.42 3.41 106.84 2.0 5.0 True
6703 Platensimycin C24H27NO7 4.0 6.0 441.48 3.23 133.16 5.0 4.0 True
6704 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate C16H30N2O5S 4.0 6.0 362.49 0.52 104.73 9.0 4.0 True
6705 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE C13H17N2O8P 3.0 6.0 360.26 1.28 156.07 10.0 4.0 False
6706 PARA-NITROBENZYL GLUTARYL GLYCINIC ACID C14H17N3O6 3.0 5.0 323.31 0.58 138.64 9.0 4.0 True
6707 N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine C13H17N2O8P 3.0 6.0 360.26 1.53 156.07 9.0 4.0 False
6708 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID C16H23N2O8P 3.0 6.0 402.34 2.7 156.07 13.0 4.0 False
6709 METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER C7H8NO5P 1.0 4.0 217.12 1.79 89.67 3.0 4.0 True
6710 PNU-142721 C13H11ClN4OS 1.0 6.0 306.78 3.71 77.83 3.0 5.0 True
6711 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE C19H28N2O7S2 2.0 7.0 460.57 1.72 148.01 5.0 4.0 False
6712 (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate C24H27N3O5S 1.0 6.0 469.56 2.69 119.66 4.0 4.0 True
6713 (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE C11H16ClO3P 0.0 3.0 262.67 3.92 35.53 6.0 5.0 True
6714 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID C23H27BN4O4 4.0 6.0 434.31 0.16 139.68 8.0 4.0 True
6715 PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE C10H20N2O 2.0 2.0 184.28 1.04 41.13 1.0 4.0 True
6716 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE C21H27N5O2 3.0 5.0 381.48 1.17 100.35 8.0 4.0 True
6717 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE C21H21FN4O2 2.0 6.0 380.42 2.96 82.17 5.0 4.0 True
6718 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE C19H18FN3O4 3.0 7.0 371.37 1.56 110.6 7.0 4.0 True
6719 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE C19H17N5O3S2 2.0 6.0 427.51 2.25 108.05 5.0 4.0 True
6720 Prephenic acid C10H10O6 3.0 4.0 226.18 -0.41 111.9 4.0 4.0 True
6721 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL C10H15NO 2.0 2.0 165.24 0.94 46.25 3.0 5.0 True
6722 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide C23H28ClN3O4S 2.0 5.0 478.01 2.42 109.57 8.0 4.0 True
6723 PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE C12H15NO7S 4.0 8.0 317.32 -0.51 133.29 4.0 5.0 True
6724 [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID C7H15O4P 2.0 3.0 194.17 0.43 74.6 5.0 4.0 True
6725 THYMIDINE-5'-THIOPHOSPHATE C10H15N2O7PS 4.0 7.0 338.28 -1.28 134.01 4.0 4.0 True
6726 phenyl ethenesulfonate C8H8O3S 0.0 3.0 184.22 1.54 43.37 3.0 4.0 True
6727 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID C12H14NO7P 4.0 4.0 315.22 0.32 133.16 5.0 4.0 True
6728 (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid C20H28O3 1.0 2.0 316.44 5.01 54.37 11.0 4.0 False
6729 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- C17H19N5O2 1.0 7.0 325.37 2.53 88.08 5.0 5.0 True
6730 Puromycin C22H29N7O5 4.0 11.0 471.52 -0.79 160.88 8.0 4.0 False
6731 (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID C22H40O8 5.0 7.0 432.55 4.14 144.52 19.0 4.0 False
6732 Parecoxib C19H18N2O4S 1.0 5.0 370.43 3.53 89.27 5.0 4.0 True
6733 N-1,10-phenanthrolin-5-ylacetamide C14H11N3O 1.0 3.0 237.26 2.74 54.88 1.0 4.0 True
6734 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE C13H14BrN5O2S 3.0 6.0 384.26 2.08 96.01 0.0 4.0 True
6735 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol C18H19NO3 2.0 3.0 297.35 3.38 60.77 2.0 4.0 True
6736 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol C11H9NO4 3.0 5.0 219.2 1.29 82.69 1.0 4.0 True
6737 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile C20H14BrN5O 1.0 5.0 420.27 4.68 87.48 4.0 5.0 True
6738 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE C20H18F3N5O 1.0 6.0 401.39 2.9 77.16 4.0 5.0 True
6739 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile C19H10BrClFN5O 1.0 5.0 458.68 5.16 87.48 4.0 5.0 False
6740 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL C14H20N2O 2.0 2.0 232.33 2.15 39.26 5.0 5.0 True
6741 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol C21H19N7O 3.0 8.0 385.43 2.58 127.07 2.0 5.0 True
6742 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid C17H10F3N3O2S 1.0 5.0 377.35 3.74 68.01 4.0 4.0 True
6743 N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine C21H16N6 2.0 5.0 352.4 4.62 79.38 3.0 5.0 True
6744 N-(QUINOLIN-8-YL)METHANESULFONAMIDE C10H10N2O2S 1.0 3.0 222.27 1.61 59.06 2.0 4.0 True
6745 2-Nonyl-4-quinolinol 1-oxide C18H25NO2 1.0 2.0 287.4 4.47 47.17 8.0 5.0 True
6746 N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE C18H15N5 2.0 4.0 301.35 4.07 66.49 3.0 5.0 True
6747 Ro 12-7310 C20H24O3 2.0 2.0 312.41 4.86 57.53 5.0 5.0 True
6748 S-[(1-Hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate C16H23NO3S2 1.0 5.0 341.5 3.4 57.61 4.0 4.0 True
6749 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE C20H20INO3S 1.0 4.0 481.36 5.72 55.23 6.0 4.0 False
6750 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE C21H22BrNO2 0.0 3.0 400.32 4.71 29.54 8.0 4.0 True
6751 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile C20H12Cl2N4O2 1.0 5.0 411.25 5.51 83.82 5.0 5.0 False
6752 MK-4965 C20H13Cl2N5O2 2.0 6.0 426.26 5.09 109.84 5.0 5.0 False
6753 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL C16H19N5O 2.0 6.0 297.36 2.46 89.85 2.0 5.0 True
6754 N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE C17H14N4O 2.0 4.0 290.33 3.5 66.91 4.0 4.0 True
6755 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol C24H29N7O 3.0 8.0 431.54 4.26 100.78 9.0 5.0 True
6756 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE C18H18ClNO8 5.0 8.0 411.79 2.53 145.55 6.0 4.0 False
6757 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE C18H20ClNO7 3.0 8.0 397.81 2.76 120.47 7.0 4.0 True
6758 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol C14H14O3 3.0 3.0 230.26 2.59 60.69 3.0 5.0 True
6759 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID C20H28O2 1.0 1.0 300.44 5.44 37.3 4.0 5.0 False
6760 tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate C16H21N3O3S 0.0 6.0 335.43 3.91 68.46 2.0 4.0 True
6761 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole C14H10FN3 1.0 2.0 239.25 3.28 41.57 2.0 5.0 True
6762 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine C17H17N3O2S2 0.0 6.0 359.48 3.81 59.23 4.0 5.0 True
6763 (R)-Fluoxetine C17H18F3NO 1.0 2.0 309.33 4.44 21.26 6.0 5.0 True
6764 Dichlororibofuranosylbenzimidazole C12H12Cl2N2O4 3.0 6.0 319.14 0.95 87.74 2.0 5.0 True
6765 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN C13H26N2O2 2.0 2.0 242.36 1.83 72.19 6.0 4.0 True
6766 [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate C12H23O5P 1.0 4.0 278.29 2.7 64.99 8.0 4.0 True
6767 3-AMINO-AZACYCLOTRIDECAN-2-ONE C12H24N2O 2.0 2.0 212.34 1.95 55.12 0.0 5.0 True
6768 N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide C9H9ClF3N5 3.0 1.0 279.65 1.58 102.78 1.0 5.0 True
6769 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide C10H15N5O2 5.0 4.0 237.26 0.53 116.24 3.0 4.0 True
6770 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN C12H13NO 1.0 2.0 187.24 2.64 32.59 2.0 5.0 True
6771 4-Methyl-N-[5-(5-methyl-furan-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide C16H14N2O4S2 1.0 5.0 362.43 2.85 88.74 3.0 4.0 True
6772 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER C19H35N3O6 4.0 6.0 401.5 1.14 133.83 12.0 4.0 False
6773 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE C9H13N3O3S2 4.0 5.0 275.36 0.19 101.29 4.0 4.0 True
6774 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID C19H18O5S 4.0 5.0 358.42 2.16 97.99 4.0 5.0 True
6775 Efaproxiral C20H23NO4 2.0 3.0 341.41 3.73 75.63 6.0 4.0 True
6776 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE C20H19ClN4O3S2 2.0 5.0 462.98 2.87 107.56 5.0 3.0 True
6777 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE C18H17ClN4O3S2 1.0 5.0 436.95 2.92 86.37 5.0 4.0 True
6778 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE C25H36N4O4 4.0 5.0 456.59 2.92 112.46 6.0 4.0 True
6779 CTS-1027 C19H20ClNO6S 2.0 6.0 425.89 3.21 101.93 6.0 4.0 True
6780 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE C19H21NO6S 2.0 6.0 391.45 2.7 101.93 6.0 4.0 True
6781 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID C17H20O2 1.0 1.0 256.35 4.11 37.3 6.0 4.0 True
6782 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID C25H35N3O4 3.0 4.0 441.57 3.5 100.43 6.0 4.0 True
6783 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate C19H20ClN3O4S2 2.0 5.0 453.97 3.54 109.57 4.0 4.0 True
6784 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE C20H19ClN4O3S2 2.0 5.0 462.98 2.87 107.56 5.0 3.0 True
6785 (R)-warfarin C19H16O4 1.0 4.0 308.33 3.61 67.51 4.0 4.0 True
6786 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate C19H14N2O6 2.0 6.0 366.33 1.38 118.64 4.0 4.0 True
6787 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate C19H13ClN2O6 2.0 6.0 400.77 2.04 118.64 4.0 4.0 True
6788 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide C21H18FN3O6 3.0 6.0 427.39 1.84 130.67 8.0 4.0 True
6789 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol C18H21NO6 5.0 7.0 347.37 -0.02 111.41 2.0 5.0 True
6790 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE C9H18N2O4 2.0 4.0 218.25 0.87 76.66 6.0 4.0 True
6791 Capravirine C20H20Cl2N4O2S 1.0 6.0 451.38 5.5 83.03 7.0 5.0 False
6792 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol C15H21NO6 5.0 7.0 311.33 -0.87 111.41 2.0 5.0 True
6793 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM C22H25FN6O2 1.0 6.0 424.48 1.47 96.83 5.0 4.0 True
6794 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate C18H25BrN2O5 3.0 5.0 429.31 2.5 104.73 11.0 4.0 False
6795 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine C21H27N2O5P 4.0 4.0 418.43 2.23 129.72 10.0 4.0 False
6796 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID C20H27N2O3P 2.0 3.0 374.42 3.64 69.64 8.0 4.0 True
6797 N-BENZOYL-D-ALANINE C10H11NO3 2.0 2.0 193.2 0.89 66.4 3.0 4.0 True
6798 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE C16H21ClN2O2 0.0 4.0 308.81 4.18 36.28 9.0 5.0 True
6799 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE C25H38O5 1.0 4.0 418.57 5.01 80.67 5.0 4.0 False
6800 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one C10H9N5O 3.0 4.0 215.22 0.69 100.45 0.0 4.0 True
6801 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one C20H16N6O 4.0 5.0 356.39 3.15 112.48 3.0 4.0 True
6802 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID C20H19N5O3 4.0 6.0 377.4 3.0 130.23 7.0 5.0 True
6803 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one C14H12N6OS 4.0 6.0 312.36 2.06 112.48 3.0 4.0 True
6804 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE C15H21NO4 2.0 4.0 279.34 0.57 75.63 3.0 4.0 True
6805 (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] C17H17FN2O2 1.0 3.0 300.33 2.7 64.68 6.0 5.0 True
6806 Sakuranetin C16H14O5 2.0 5.0 286.28 2.81 75.99 2.0 4.0 True
6807 N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine C21H22N6O3 3.0 8.0 406.45 4.17 106.21 7.0 5.0 True
6808 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE C24H39NO6 0.0 6.0 437.58 3.96 89.98 0.0 4.0 True
6809 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine C21H16FN3OS 1.0 3.0 377.44 4.68 58.64 4.0 4.0 True
6810 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE C18H16FN3 0.0 3.0 293.35 4.16 30.71 4.0 5.0 True
6811 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL C10H15NO2 2.0 3.0 181.24 1.26 43.7 5.0 5.0 True
6812 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE C16H15NO4 1.0 4.0 285.3 2.14 66.84 7.0 4.0 True
6813 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE C10H14N2O2 1.0 3.0 194.23 1.17 53.43 5.0 5.0 True
6814 CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE C22H36N2O5 3.0 5.0 408.54 2.87 96.89 12.0 4.0 False
6815 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE C15H12N6O3S 3.0 6.0 356.37 0.65 149.75 3.0 4.0 False
6816 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE C15H14N2O2S 1.0 4.0 286.36 2.59 83.95 2.0 4.0 True
6817 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID) C17H34O6P2 4.0 2.0 396.4 5.09 115.06 14.0 5.0 False
6818 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE C18H23N6O2 1.0 7.0 355.42 -1.13 81.67 3.0 4.0 True
6819 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine C18H13Cl2N5 1.0 5.0 370.24 4.71 55.11 4.0 5.0 True
6820 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine C18H14FN5 1.0 5.0 319.34 3.54 55.11 4.0 5.0 True
6821 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine C13H13N5 1.0 5.0 239.28 2.04 55.11 3.0 5.0 True
6822 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine C18H14FN5 1.0 5.0 319.34 3.54 55.11 4.0 5.0 True
6823 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine C18H14BrN5 1.0 5.0 380.25 4.17 55.11 4.0 5.0 True
6824 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine C18H14BrN5 1.0 5.0 380.25 4.17 55.11 4.0 5.0 True
6825 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine C18H14BrN5 1.0 5.0 380.25 4.17 55.11 4.0 5.0 True
6826 N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine C19H17F2N7 2.0 7.0 381.39 3.22 94.02 5.0 5.0 True
6827 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine C21H19N5 1.0 5.0 341.42 4.28 55.11 5.0 5.0 True
6828 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER C18H20N4O2S2 0.0 8.0 388.52 3.28 58.03 3.0 4.0 True
6829 [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid C16H14O5 2.0 4.0 286.28 2.51 83.83 2.0 4.0 True
6830 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione C19H24O4 2.0 4.0 316.4 3.3 74.6 3.0 4.0 True
6831 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE C24H33N3O2 1.0 5.0 395.55 3.69 48.83 7.0 5.0 True
6832 (S)-Fluoxetine C17H18F3NO 1.0 2.0 309.33 4.44 21.26 6.0 5.0 True
6833 (1S)-1-Phenylethyl (4-acetamidobenzyl)phosphonate C17H19NO4P 1.0 4.0 332.32 3.48 78.46 6.0 4.0 True
6834 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE C24H24N4O5 3.0 7.0 448.48 0.99 129.18 4.0 4.0 True
6835 PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE C25H34O6 1.0 5.0 430.54 4.11 97.74 5.0 4.0 True
6836 [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate C12H23O5P 1.0 4.0 278.29 2.7 64.99 8.0 4.0 True
6837 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER C19H21N3O6S 3.0 5.0 419.46 1.71 125.04 5.0 4.0 True
6838 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline C9H9Cl2N 1.0 1.0 202.08 2.64 12.03 0.0 5.0 True
6839 3-{(R)-(Dihydroxyboryl)[(2-thienylacetyl)amino]methyl}benzoic acid C14H14BNO5S 4.0 5.0 319.15 0.86 106.86 6.0 4.0 True
6840 (1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid C13H14BNO3S 3.0 4.0 275.14 1.16 69.56 5.0 4.0 True
6841 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime C22H23N5O 2.0 6.0 373.46 3.66 75.33 3.0 5.0 True
6842 N-(3-carboxypropanoyl)-L-norvaline C9H15NO5 3.0 3.0 217.22 0.22 103.7 7.0 4.0 True
6843 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline C16H13BrClNO 0.0 2.0 350.64 4.5 21.59 2.0 5.0 True
6844 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID C19H17NO5S3 2.0 6.0 435.55 4.8 100.54 6.0 4.0 True
6845 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide C22H23N3O3 2.0 5.0 377.44 3.31 86.35 6.0 4.0 True
6846 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL C14H28O5S 4.0 6.0 308.44 0.88 90.15 9.0 5.0 True
6847 N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide C16H20N2O5S 4.0 4.0 352.41 0.6 106.94 4.0 4.0 True
6848 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE C19H13F2N3O2S2 1.0 5.0 417.46 4.68 63.99 5.0 4.0 True
6849 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE C21H16N2O4S 0.0 7.0 392.44 2.93 69.78 5.0 4.0 True
6850 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID C19H19NO3 2.0 2.0 309.37 4.05 66.4 7.0 4.0 True
6851 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide C20H20BrN5O 2.0 5.0 426.32 4.19 70.15 6.0 4.0 True
6852 L-1-naphthyl-2-acetamido-ethane boronic acid C14H17BNO4 4.0 4.0 274.11 0.34 89.79 4.0 5.0 True
6853 D-1-naphthyl-2-acetamido-ethane boronic acid C14H17BNO4 4.0 4.0 274.11 0.34 89.79 4.0 5.0 True
6854 A-674563 C22H22N4O 2.0 4.0 358.44 3.88 76.82 6.0 5.0 True
6855 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE C22H21BrN4O 2.0 4.0 437.34 4.64 76.82 6.0 5.0 True
6856 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID C9H8N2O6 3.0 5.0 240.17 0.96 129.77 3.0 4.0 True
6857 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID C9H10N2O4 4.0 4.0 210.19 0.63 112.65 2.0 4.0 True
6858 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE C18H22N6O3 3.0 8.0 370.41 3.26 145.58 7.0 4.0 False
6859 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID C11H8ClNO4S2 2.0 4.0 317.77 2.9 83.47 4.0 4.0 True
6860 (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one C11H8F3NOS2 1.0 3.0 291.32 2.76 29.1 2.0 4.0 True
6861 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM C15H16N3S 2.0 2.0 270.38 2.63 42.82 4.0 5.0 True
6862 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE C9H15N3O2 1.0 5.0 197.24 0.77 68.02 3.0 4.0 True
6863 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE C17H16N2O3 3.0 2.0 296.33 2.83 82.19 4.0 4.0 True
6864 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid C9H9BrN2O3 2.0 3.0 273.09 1.65 79.29 4.0 4.0 True
6865 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline C14H19BrN2O 1.0 2.0 311.22 3.15 46.33 1.0 4.0 True
6866 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline C18H18BrClN2O 1.0 2.0 393.71 4.53 46.33 3.0 4.0 True
6867 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid C18H23BrN2O4 2.0 3.0 411.3 3.37 86.71 5.0 4.0 True
6868 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide C22H30BrN3O4 1.0 4.0 480.4 3.14 78.95 5.0 4.0 True
6869 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide C21H22N6O 2.0 5.0 374.45 3.4 92.83 4.0 4.0 True
6870 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate C17H33N2O8PS 5.0 7.0 456.5 0.95 162.26 15.0 4.0 False
6871 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate C19H37N2O8PS 5.0 7.0 484.55 1.73 162.26 17.0 4.0 False
6872 Sinapic acid C11H12O5 2.0 4.0 224.21 1.51 75.99 4.0 5.0 True
6873 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE C21H21N5O 1.0 6.0 359.43 2.24 87.94 3.0 4.0 True
6874 SYRINGATE C10H12O5 1.0 5.0 212.2 1.2 64.99 3.0 4.0 True
6875 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE C22H24N4O6 2.0 8.0 440.46 3.53 136.59 7.0 4.0 True
6876 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE C15H14N2O4S 1.0 4.0 318.35 1.54 75.71 3.0 4.0 True
6877 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE C8H8N2O3S 1.0 3.0 212.23 -0.13 66.48 1.0 4.0 True
6878 TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE C7H13N3O2 1.0 4.0 171.2 0.84 65.36 1.0 4.0 True
6879 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL C17H22O2 1.0 2.0 258.36 4.21 29.46 1.0 5.0 True
6880 5'-deoxy-5'-piperidin-1-ylthymidine C15H23N3O4 2.0 6.0 309.37 -0.02 87.56 3.0 4.0 True
6881 Dorsomorphin C24H25N5O 0.0 6.0 399.5 4.32 55.55 6.0 5.0 True
6882 R-82913 C16H20ClN3S 1.0 3.0 321.88 4.52 23.96 2.0 4.0 True
6883 N-[(4-methoxyphenyl)sulfonyl]-D-alanine C10H13NO5S 2.0 4.0 259.28 0.45 92.7 5.0 4.0 True
6884 Tivirapine C16H20ClN3S 1.0 3.0 321.88 4.52 23.96 2.0 4.0 True
6885 Tributyltin C12H27Sn 0.0 0.0 291.07 4.61 0.0 9.0 5.0 True
6886 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one C15H10F2N2OS 0.0 4.0 304.32 3.39 34.89 2.0 4.0 True
6887 N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide C14H21ClN2O3S 2.0 4.0 332.85 1.58 89.26 9.0 4.0 True
6888 Triclosan C12H7Cl3O2 1.0 2.0 289.55 5.14 29.46 2.0 5.0 False
6889 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL C9H13BN2O3S2 1.0 5.0 272.16 0.13 69.97 3.0 4.0 True
6890 (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL C13H19N5OS 3.0 6.0 293.4 0.7 91.06 4.0 5.0 True
6891 (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE C24H27NO5S 2.0 6.0 441.55 4.37 84.86 5.0 4.0 True
6892 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE C18H20F3N3O3 1.0 4.0 383.37 1.93 84.64 2.0 4.0 True
6893 (2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide C19H21F3N2O4S 2.0 4.0 430.45 3.46 86.71 6.0 4.0 True
6894 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE C20H25ClN2O2 2.0 3.0 360.89 3.66 64.35 8.0 4.0 True
6895 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL C14H11F3O2 1.0 2.0 268.23 3.14 29.46 4.0 5.0 True
6896 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE C11H19F3OS 0.0 2.0 256.33 4.21 17.07 9.0 4.0 True
6897 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL C19H16F3N3O3S 2.0 6.0 423.42 2.97 78.59 3.0 4.0 True
6898 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE C20H23F3N4O5S 3.0 6.0 488.49 1.66 126.37 9.0 4.0 True
6899 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM C16H17N2OS 1.0 3.0 285.39 3.16 27.35 2.0 5.0 True
6900 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE C11H12F3NO2 2.0 2.0 247.22 1.75 63.32 4.0 5.0 True
6901 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER C16H22NO5P 1.0 5.0 339.33 1.54 76.07 4.0 4.0 True
6902 Testosterone succinate C23H32O5 1.0 4.0 388.5 4.29 80.67 4.0 4.0 True
6903 Thiacloprid C10H9ClN4S 0.0 4.0 252.73 2.12 52.28 2.0 5.0 True
6904 Thiamphenicol C12H15Cl2NO5S 3.0 5.0 356.23 0.4 103.7 6.0 4.0 True
6905 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL C23H27ClFNOS2 1.0 4.0 452.06 5.88 23.47 6.0 5.0 False
6906 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID C14H14N2O5S2 3.0 6.0 354.41 1.01 116.06 6.0 4.0 True
6907 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine C13H17N5OS 4.0 5.0 291.38 1.07 117.88 6.0 4.0 True
6908 Thiorphan C12H15NO3S 3.0 3.0 253.32 0.98 66.4 6.0 4.0 True
6909 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE C12H16O2S 1.0 3.0 224.32 3.37 37.3 2.0 4.0 True
6910 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE C10H12O2S 1.0 3.0 196.27 2.59 37.3 2.0 5.0 True
6911 N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE C13H27N3 1.0 3.0 225.38 1.49 32.5 4.0 5.0 True
6912 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE C15H15ClN2O2S 2.0 3.0 322.82 2.79 58.2 3.0 4.0 True
6913 Trimesic acid C9H6O6 3.0 3.0 210.14 0.78 111.9 3.0 4.0 True
6914 TNP-470 C19H28ClNO6 1.0 6.0 401.89 2.55 89.69 6.0 4.0 True
6915 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL C22H24N2O3 1.0 4.0 364.45 3.43 64.09 7.0 4.0 True
6916 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID C20H22N2O4 1.0 4.0 354.41 4.46 83.68 9.0 5.0 True
6917 2-Hydroxybenzalpyruvate C10H8O4 2.0 3.0 192.17 1.06 74.6 3.0 4.0 True
6918 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID C11H10O4 1.0 3.0 206.2 1.36 63.6 4.0 4.0 True
6919 1-hydroperoxy-L-tryptophan C11H12N2O4 3.0 5.0 236.23 0.5 97.71 4.0 5.0 True
6920 Dapivirine C20H19N5 2.0 5.0 329.41 4.76 73.63 4.0 5.0 True
6921 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID C14H19NO5S 2.0 4.0 313.38 1.2 100.54 8.0 4.0 True
6922 (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID C13H16N2O7S 2.0 6.0 344.35 0.8 143.68 9.0 4.0 False
6923 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine C19H29N5O3 3.0 8.0 375.47 1.41 107.36 6.0 5.0 True
6924 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER C24H31N3O4S 4.0 6.0 457.6 2.17 96.53 11.0 4.0 False
6925 {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER C19H35N3O6S 2.0 6.0 433.57 1.28 121.88 8.0 4.0 True
6926 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE C8H8Cl3N3O4S2 3.0 5.0 380.66 0.82 118.36 2.0 4.0 True
6927 TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL C17H18N4O2 5.0 5.0 310.36 2.38 103.17 6.0 5.0 True
6928 Trazeolide C20H28O3 1.0 2.0 316.44 4.71 54.37 5.0 4.0 True
6929 8-Hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid C10H12O6 3.0 4.0 228.2 -0.38 104.06 2.0 5.0 True
6930 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL C10H12N2O 3.0 2.0 176.22 0.99 62.04 2.0 5.0 True
6931 3'-THIO-THYMIDINE-5'-PHOSPHATE C10H15N2O7PS 4.0 7.0 338.28 -0.46 130.85 4.0 4.0 True
6932 Indoleacetamide C10H10N2O 2.0 1.0 174.2 1.2 58.88 2.0 4.0 True
6933 Tryptamine C10H12N2 2.0 1.0 160.22 1.67 41.81 2.0 5.0 True
6934 TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL C10H13NO 2.0 2.0 163.22 0.99 46.25 0.0 5.0 True
6935 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE C14H13NO2 0.0 3.0 227.26 2.82 39.07 0.0 4.0 True
6936 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide C20H20N2O 2.0 2.0 304.39 4.22 55.12 3.0 4.0 True
6937 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID C21H18N6O4S2 4.0 8.0 482.55 3.86 142.12 9.0 4.0 False
6938 Ethyl hydrogen diethylamidophosphate C6H16NO3P 1.0 2.0 181.17 1.47 49.77 5.0 4.0 True
6939 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide C15H14N4O3S 4.0 4.0 330.37 1.09 131.07 3.0 4.0 True
6940 Quinalizarin C14H8O6 4.0 6.0 272.21 1.28 115.06 0.0 4.0 True
6941 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione C14H21N3O4 2.0 6.0 295.34 -0.41 87.56 3.0 4.0 True
6942 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE C19H17BrO3 1.0 3.0 373.25 5.05 50.44 3.0 5.0 False
6943 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE C19H18O4 1.0 4.0 310.35 4.05 59.67 4.0 5.0 True
6944 ({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester C25H28N2O6 3.0 6.0 452.51 4.5 117.87 6.0 4.0 True
6945 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE C15H14N4O3 0.0 5.0 298.3 2.74 79.58 2.0 4.0 True
6946 5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine C10H7F3N6 3.0 6.0 268.2 0.26 97.87 2.0 4.0 True
6947 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine C9H7FN6 3.0 6.0 218.2 -0.62 97.87 2.0 4.0 True
6948 3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid C10H8N6O2 4.0 7.0 244.21 -1.06 135.17 3.0 3.0 True
6949 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE C20H31N3O5 4.0 6.0 393.48 0.56 130.75 9.0 4.0 True
6950 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE C22H35N3O5 4.0 6.0 421.54 1.38 130.75 10.0 4.0 False
6951 5-Imino-4-(2-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine C10H7F3N6 3.0 6.0 268.2 0.26 97.87 2.0 4.0 True
6952 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE C19H21FN2O2 2.0 3.0 328.39 2.72 72.19 8.0 4.0 True
6953 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE C12H15N3O2S2 2.0 5.0 297.41 2.66 85.08 4.0 4.0 True
6954 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE C26H21N5O2 1.0 6.0 435.49 3.96 83.18 0.0 5.0 True
6955 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid C20H32N2O2 1.0 3.0 332.49 5.55 62.02 12.0 5.0 False
6956 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE C27H27N5O2 1.0 6.0 453.55 3.59 83.18 0.0 5.0 True
6957 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide C13H15N3OS 1.0 4.0 261.35 2.84 54.88 4.0 4.0 True
6958 (4-ETHYLPHENYL)SULFAMIC ACID C8H11NO3S 2.0 2.0 201.25 1.46 66.4 3.0 4.0 True
6959 N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid C17H19ClN2O2S 1.0 4.0 350.87 5.18 46.76 4.0 4.0 False
6960 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE C14H18ClNO3S 1.0 4.0 315.82 4.03 47.56 4.0 3.0 True
6961 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE C16H18ClNO4S 1.0 5.0 355.84 3.84 64.63 4.0 4.0 True
6962 REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE C24H15N3O3 1.0 5.0 393.4 4.61 65.26 0.0 4.0 True
6963 O-Decyl Hydrogen Thiocarbonate C11H22O2S 1.0 2.0 218.36 4.19 26.3 9.0 5.0 True
6964 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine C11H17N3 1.0 3.0 191.28 1.03 32.5 1.0 5.0 True
6965 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE C20H24O3 1.0 3.0 312.41 4.55 50.44 3.0 5.0 True
6966 FG-2216 C12H9ClN2O4 3.0 4.0 280.67 1.41 99.52 3.0 4.0 True
6967 2-Undecanone C11H22O 0.0 1.0 170.3 3.72 17.07 8.0 5.0 True
6968 Ubiquinone Q1 C14H18O4 0.0 4.0 250.29 2.32 52.6 4.0 4.0 True
6969 Ubiquinone Q2 C19H26O4 0.0 4.0 318.41 4.04 52.6 7.0 4.0 True
6970 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate C15H13Cl2N3O2 1.0 5.0 338.19 3.48 81.04 3.0 4.0 True
6971 D-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid C10H14BClNO4 4.0 4.0 258.49 -0.16 89.79 4.0 5.0 True
6972 L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid C10H14BClNO4 4.0 4.0 258.49 -0.16 89.79 4.0 5.0 True
6973 Variolin B C14H11N7O 3.0 8.0 293.29 1.21 128.24 1.0 5.0 True
6974 3-(4-nitrophenyl)-1H-pyrazole C9H7N3O2 1.0 3.0 189.17 1.98 71.82 2.0 4.0 True
6975 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide C22H28ClN3O2 2.0 4.0 401.94 4.54 67.59 6.0 4.0 True
6976 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL C22H19N3OS 1.0 5.0 373.48 4.05 48.19 2.0 5.0 True
6977 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine C17H21N5 1.0 5.0 295.39 3.06 69.62 2.0 5.0 True
6978 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE C20H15BrN2O3 2.0 4.0 411.26 3.81 69.64 4.0 4.0 True
6979 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID C18H12O5 2.0 3.0 308.29 4.01 87.74 4.0 4.0 True
6980 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one C27H24N2O3 1.0 4.0 424.5 4.91 63.82 4.0 5.0 True
6981 [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate C18H25N3O7 5.0 8.0 395.41 0.34 149.71 7.0 4.0 False
6982 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE C18H11BrN2O2 2.0 3.0 367.2 4.05 76.88 2.0 4.0 True
6983 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid C18H15FN2O4S 2.0 5.0 374.39 3.37 91.9 5.0 5.0 True
6984 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine C17H11ClN4O 1.0 5.0 322.75 4.19 77.83 2.0 5.0 True
6985 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine C18H18F3N5 1.0 5.0 361.37 4.55 55.11 3.0 5.0 True
6986 2,3-diphenyl-1H-indole-7-carboxylic acid C21H15NO2 2.0 1.0 313.36 5.2 53.09 3.0 4.0 False
6987 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one C18H15FN6O2S 2.0 7.0 398.42 2.84 109.06 5.0 5.0 True
6988 Methyl vanillate C9H10O4 1.0 4.0 182.18 1.19 55.76 2.0 4.0 True
6989 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID C12H22O4S 2.0 3.0 262.37 3.65 63.6 11.0 4.0 False
6990 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL C17H21N5O2 0.0 7.0 327.39 2.8 78.86 6.0 5.0 True
6991 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL C17H21N5O2 0.0 7.0 327.39 2.9 78.86 6.0 5.0 True
6992 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL C19H22N2O3 0.0 5.0 326.4 4.57 61.29 6.0 5.0 True
6993 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid C12H14N2O3 2.0 3.0 234.25 0.91 69.64 2.0 5.0 True
6994 4-(3-ethylthiophen-2-yl)benzene-1,2-diol C12H12O2S 2.0 3.0 220.29 3.39 40.46 2.0 5.0 True
6995 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE C18H21ClN2O3 0.0 5.0 348.83 4.21 56.85 8.0 5.0 True
6996 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole C18H22N2O3 0.0 5.0 314.39 3.55 56.85 8.0 5.0 True
6997 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole C21H26Cl2N2O6 1.0 8.0 473.35 4.03 95.54 14.0 5.0 False
6998 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole C21H27ClN2O3 0.0 5.0 390.91 5.37 56.85 10.0 5.0 False
6999 WIN-54954 C18H20Cl2N2O3 0.0 5.0 383.28 4.86 56.85 8.0 5.0 True
7000 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole C19H24N2O3 0.0 5.0 328.41 3.94 56.85 8.0 5.0 True
7001 (S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole C22H30N2O3 0.0 5.0 370.49 5.11 56.85 11.0 5.0 False
7002 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole C20H26N2O3 0.0 5.0 342.44 4.33 56.85 10.0 5.0 False
7003 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole C21H28N2O3 0.0 5.0 356.47 4.72 56.85 10.0 5.0 False
7004 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole C16H16Cl2N2O3 0.0 5.0 355.22 4.08 56.85 6.0 5.0 True
7005 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide C15H19N5O4S2 2.0 8.0 397.48 1.38 132.96 6.0 4.0 True
7006 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE C26H25FN4O2 1.0 5.0 444.51 4.51 59.39 6.0 4.0 True
7007 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid C23H17NO6 2.0 4.0 403.39 3.22 111.98 6.0 4.0 True
7008 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE C22H26N2O5 3.0 5.0 398.46 1.98 104.73 10.0 4.0 False
7009 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE C20H33N5O5S 5.0 7.0 455.58 0.93 149.52 10.0 4.0 False
7010 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE C14H18Cl3N5O2 2.0 7.0 394.69 3.03 98.46 6.0 5.0 True
7011 R,S-Warfarin alcohol C19H18O4 2.0 4.0 310.35 3.4 70.67 4.0 5.0 True
7012 S,R-Warfarin alcohol C19H18O4 2.0 4.0 310.35 3.4 70.67 4.0 5.0 True
7013 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL C18H18O3 2.0 3.0 282.34 4.12 49.69 1.0 5.0 True
7014 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one C26H28N4O3 0.0 5.0 444.54 3.07 75.51 5.0 4.0 True
7015 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione C20H21F2N3O4 0.0 4.0 405.4 1.53 78.0 4.0 4.0 True
7016 CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE C14H29NO2 3.0 3.0 243.39 2.05 66.48 6.0 5.0 True
7017 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine C19H22N4O3 2.0 7.0 354.41 2.43 105.51 5.0 5.0 True
7018 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) C26H34O3 3.0 3.0 394.56 3.91 60.69 1.0 4.0 True
7019 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE C20H23N7O2 1.0 9.0 393.45 0.28 114.87 3.0 4.0 True
7020 Casimiroin C12H11NO4 0.0 5.0 233.22 1.28 49.69 1.0 4.0 True
7021 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE C23H27ClN4O3S 0.0 5.0 475.01 3.1 73.82 6.0 4.0 True
7022 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE C23H29ClN4O2S 0.0 5.0 461.03 3.57 56.75 6.0 4.0 True
7023 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one C23H22Cl2N2O3 2.0 4.0 445.35 5.86 69.64 1.0 4.0 False
7024 4-(Dimethylamino)benzoic acid C9H11NO2 1.0 2.0 165.19 1.45 40.54 2.0 5.0 True
7025 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE C25H30N4O2 1.0 5.0 418.54 3.86 79.0 6.0 4.0 True
7026 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE C20H22FN5O 3.0 5.0 367.43 2.05 96.74 2.0 4.0 True
7027 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE C12H15N5O4 0.0 7.0 293.28 1.05 105.61 5.0 5.0 True
7028 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide C21H35N5O3 2.0 5.0 405.54 1.47 97.7 5.0 4.0 True
7029 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE C21H21NO5 1.0 5.0 367.4 2.91 81.7 7.0 4.0 True
7030 N-Caffeoyltyramine C17H17NO4 4.0 4.0 299.33 2.18 89.79 5.0 4.0 True
7031 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide C25H36N4O4 2.0 5.0 456.59 2.98 103.69 9.0 4.0 True
7032 Y-27632 C14H21N3O 2.0 3.0 247.34 2.17 68.01 3.0 4.0 True
7033 5-(2-chlorophenyl)furan-2-carbohydrazide C11H9ClN2O2 2.0 3.0 236.66 2.2 68.26 2.0 4.0 True
7034 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE C12H10N4O 2.0 4.0 226.24 1.09 72.42 1.0 4.0 True
7035 [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID C11H23O5P 3.0 4.0 266.27 0.67 94.83 8.0 4.0 True
7036 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid C15H13ClO3 1.0 2.0 276.72 3.41 46.53 5.0 5.0 True
7037 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione C18H18N2O4 4.0 4.0 326.35 0.87 98.66 4.0 4.0 True
7038 O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID C22H27N2O8P 4.0 6.0 478.44 2.66 151.26 11.0 4.0 False
7039 [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE C16H18N3O5P 5.0 4.0 363.31 2.07 145.73 6.0 4.0 False
7040 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE C7H6N2O3S2 2.0 5.0 230.27 0.65 93.28 1.0 4.0 True
7041 Zofenoprilat C15H19NO3S2 2.0 4.0 325.46 2.4 57.61 5.0 4.0 True
7042 2-(4-METHOXYPHENYL)ACETAMIDE C9H11NO2 1.0 2.0 165.19 0.72 52.32 3.0 5.0 True
7043 N(6)-dimethylallyladenine C10H13N5 2.0 4.0 203.25 1.73 66.49 3.0 5.0 True
7044 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol C16H15N7O2 3.0 9.0 337.34 1.72 127.39 5.0 5.0 True
7045 (5R)-2-[(2-Fluorophenyl)amino]-5-isopropyl-1,3-thiazol-4(5H)-one C12H13FN2OS 1.0 3.0 252.31 2.89 41.46 2.0 5.0 True
7046 Zopolrestat C19H12F3N3O3S 1.0 6.0 419.38 3.7 85.08 4.0 4.0 True
7047 2-(4-hydroxyphenyl)benzo[b]thiophen-6-ol C14H10O2S 2.0 3.0 242.3 3.98 40.46 1.0 5.0 True
7048 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine C17H19N5O 2.0 5.0 309.37 1.79 80.06 3.0 5.0 True
7049 Benzoyl-tyrosine-alanine-fluoro-methyl ketone C21H23FN2O5 3.0 5.0 402.42 2.27 104.73 9.0 4.0 True
7050 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE C9H11N3O2S 2.0 4.0 225.27 0.78 71.09 1.0 4.0 True
7051 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE C10H10N2OS 1.0 3.0 206.27 1.86 45.75 0.0 5.0 True
7052 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone C14H17N3OS 2.0 5.0 275.38 3.17 68.01 3.0 4.0 True
7053 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol C9H10N2OS2 2.0 4.0 226.33 2.49 48.91 3.0 5.0 True
7054 6-MORPHOLIN-4-YL-9H-PURINE C9H11N5O 1.0 5.0 205.22 0.19 66.93 1.0 5.0 True
7055 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE C11H14BrN5O 2.0 5.0 312.17 0.88 80.06 2.0 5.0 True
7056 4-(2-AMINOETHYL)BENZENESULFONAMIDE C8H12N2O2S 2.0 3.0 200.26 -0.16 86.18 3.0 4.0 True
7057 (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid C16H23NO6Se 2.0 5.0 404.32 1.29 101.93 6.0 4.0 True
7058 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID C12H9ClN2O2 2.0 3.0 248.67 3.18 62.22 3.0 4.0 True
7059 4-Methylcoumarin C10H8O2 0.0 2.0 160.17 2.1 30.21 0.0 4.0 True
7060 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine C8H13N3O2 1.0 5.0 183.21 0.39 70.26 4.0 5.0 True
7061 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine C16H11Cl2N5 1.0 5.0 344.21 5.45 76.52 3.0 5.0 False
7062 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE C17H15N5O2S 3.0 7.0 353.41 2.5 141.04 4.0 5.0 False
7063 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE C15H12Cl2N4OS 2.0 5.0 367.26 4.0 80.9 3.0 4.0 True
7064 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID C10H8N2O2 1.0 3.0 188.19 1.57 55.12 2.0 4.0 True
7065 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE C14H10N4O5S 1.0 7.0 346.32 1.28 138.19 4.0 4.0 True
7066 Diloxanide C9H9Cl2NO2 1.0 2.0 234.08 2.16 40.54 2.0 4.0 True
7067 Ethyl biscoumacetate C22H16O8 2.0 8.0 408.36 3.01 127.18 4.0 4.0 True
7068 Azidocillin C16H17N5O4S 2.0 5.0 375.41 1.67 135.47 5.0 4.0 True
7069 Pipazethate C21H25N3O3S 0.0 6.0 399.52 4.32 54.9 6.0 5.0 True
7070 Salicylamide C7H7NO2 2.0 2.0 137.14 0.49 63.32 1.0 4.0 True
7071 Sulfamoxole C11H13N3O3S 2.0 5.0 267.31 1.67 98.22 3.0 4.0 True
7072 Antazoline C17H19N3 1.0 3.0 265.36 2.69 27.63 5.0 5.0 True
7073 Chloropyramine C16H20ClN3 0.0 3.0 289.81 3.3 19.37 6.0 5.0 True
7074 Dimetindene C20H24N2 0.0 2.0 292.43 4.15 16.13 5.0 5.0 True
7075 Isothipendyl C16H19N3S 0.0 4.0 285.42 3.63 19.37 3.0 5.0 True
7076 Tymazoline C14H20N2O 1.0 3.0 232.33 2.5 33.62 4.0 5.0 True
7077 Nandrolone decanoate C28H44O3 0.0 3.0 428.66 7.18 43.37 9.0 4.0 False
7078 Metiamide C9H16N4S2 3.0 3.0 244.39 1.05 52.74 5.0 4.0 True
7079 Roxatidine acetate C19H28N2O4 1.0 5.0 348.44 2.12 67.87 9.0 4.0 True
7080 Bopindolol C23H28N2O3 2.0 4.0 380.49 4.47 63.35 7.0 4.0 True
7081 Bupranolol C14H22ClNO2 2.0 3.0 271.79 2.78 41.49 5.0 5.0 True
7082 Dichloroacetic acid C2H2Cl2O2 1.0 1.0 128.94 0.87 37.3 1.0 4.0 True
7083 Cinitapride C21H30N4O4 2.0 6.0 402.5 3.13 110.73 7.0 4.0 True
7084 Tofisopam C22H26N2O4 0.0 6.0 382.46 4.44 61.64 6.0 5.0 True
7085 Triflusal C10H7F3O4 1.0 3.0 248.16 2.33 63.6 2.0 4.0 True
7086 Lurasidone C28H36N4O2S 0.0 6.0 492.69 4.26 56.75 5.0 4.0 True
7087 Ticagrelor C23H28F2N6O4S 4.0 11.0 522.58 2.01 138.44 10.0 5.0 False
7088 Hyaluronic acid C28H44N2O23 14.0 21.0 776.65 -9.28 399.71 12.0 4.0 False
7089 Tafluprost C25H34F2O5 2.0 5.0 452.54 4.68 75.99 12.0 4.0 False
7090 Ivacaftor C24H28N2O3 3.0 3.0 392.5 5.08 82.19 2.0 4.0 False
7091 Azilsartan medoxomil C30H24N4O8 1.0 11.0 568.54 4.71 155.59 9.0 4.0 False
7092 Spinosad C83H132N2O20 0.0 22.0 1477.96 11.36 222.44 18.0 4.0 False
7093 Ioflupane I-123 C18H23FINO2 0.0 3.0 427.29 3.76 29.54 5.0 4.0 True
7094 Deferiprone C7H9NO2 1.0 3.0 139.15 0.4 42.23 0.0 4.0 True
7095 Lomitapide C39H37F6N3O2 2.0 3.0 693.73 8.38 61.44 10.0 4.0 False
7096 Vismodegib C19H14Cl2N2O3S 1.0 4.0 421.31 4.71 76.13 4.0 4.0 True
7097 Dehydroascorbic acid C6H6O6 2.0 6.0 174.11 -2.6 100.9 2.0 4.0 True
7098 2-deoxyglucose C6H12O5 4.0 5.0 164.16 -2.35 97.99 5.0 5.0 True
7099 Taurochenodeoxycholic acid C26H45NO6S 4.0 5.0 499.71 3.4 123.93 7.0 4.0 True
7100 Tauroursodeoxycholic acid C26H45NO6S 4.0 5.0 499.71 3.4 123.93 7.0 4.0 True
7101 Spaglumic acid C11H16N2O8 5.0 5.0 304.26 -1.6 170.1 9.0 4.0 False
7102 Temocapril C23H28N2O5S2 2.0 7.0 476.62 2.97 95.94 10.0 4.0 False
7103 Tetraethylammonium C8H20N 0.0 0.0 130.25 1.88 0.0 4.0 5.0 True
7104 Agmatine C5H14N4 4.0 2.0 130.2 -0.79 87.92 4.0 5.0 True
7105 Serotonin C10H12N2O 3.0 2.0 176.22 1.37 62.04 2.0 5.0 True
7106 N-methylnicotinamide C7H8N2O 1.0 2.0 136.15 0.44 41.99 1.0 4.0 True
7107 Tyramine C8H11NO 2.0 2.0 137.18 0.89 46.25 2.0 5.0 True
7108 Acetylcarnitine C9H17NO4 0.0 4.0 203.24 -1.24 66.43 5.0 4.0 True
7109 GS 0573 C8H13N6O4P 4.0 8.0 288.2 -0.86 162.4 5.0 5.0 False
7110 Uric acid C5H4N4O3 4.0 3.0 168.11 -1.77 114.37 0.0 4.0 True
7111 Oxogluric acid C5H6O5 2.0 3.0 146.1 -0.5 91.67 4.0 4.0 True
7112 Ellagic acid C14H6O8 4.0 8.0 302.19 1.31 141.34 0.0 4.0 False
7113 Hydroxyproline C5H9NO3 3.0 3.0 131.13 -1.21 69.56 1.0 5.0 True
7114 Guvacine C6H9NO2 2.0 2.0 127.14 -0.01 49.33 1.0 4.0 True
7115 Nipecotic acid C6H11NO2 2.0 2.0 129.16 0.07 49.33 1.0 4.0 True
7116 Leukotriene C4 C30H47N3O9S 7.0 8.0 625.79 2.78 216.35 25.0 4.0 False
7117 DADLE C29H39N5O7 7.0 7.0 569.66 0.23 199.95 15.0 4.0 False
7118 cis-Diamminechlorocholylglycinateplatinum(II) C26H48ClN3O6Pt 5.0 9.0 729.22 1.62 206.24 6.0 5.0 False
7119 Pitavastatin C25H24FNO4 3.0 4.0 421.47 4.52 90.65 8.0 5.0 True
7120 DPDPE C30H39N5O7S2 7.0 9.0 645.8 1.11 199.95 7.0 4.0 False
7121 Rilpivirine C22H18N6 2.0 6.0 366.43 4.99 97.42 5.0 5.0 True
7122 Crizotinib C21H22Cl2FN5O 2.0 6.0 450.35 5.04 77.99 5.0 5.0 False
7123 Ulipristal C28H35NO3 1.0 4.0 433.59 4.97 57.61 3.0 4.0 True
7124 Fingolimod C19H33NO2 3.0 3.0 307.48 3.2 66.48 12.0 5.0 False
7125 Eribulin C40H59NO11 2.0 12.0 729.91 3.44 146.39 4.0 4.0 False
7126 Gabapentin enacarbil C16H27NO6 2.0 5.0 329.39 2.68 101.93 7.0 4.0 True
7127 Boceprevir C27H45N5O5 4.0 5.0 519.69 1.71 150.7 8.0 4.0 False
7128 Fidaxomicin C52H74Cl2O18 7.0 18.0 1058.05 6.23 266.66 13.0 4.0 False
7129 Cabozantinib C28H24FN3O5 2.0 6.0 501.51 5.54 98.78 8.0 4.0 False
7130 Ruxolitinib C17H18N6 1.0 5.0 306.37 3.47 83.18 4.0 5.0 True
7131 Aminopterin C19H20N8O5 6.0 10.0 440.42 0.24 219.33 9.0 4.0 False
7132 Teriflunomide C12H9F3N2O2 2.0 3.0 270.21 3.0 73.12 2.0 4.0 True
7133 Vemurafenib C23H18ClF2N3O3S 2.0 4.0 489.93 5.54 91.92 7.0 4.0 False
7134 Linagliptin C25H28N8O2 1.0 10.0 472.55 1.15 116.86 4.0 3.0 True
7135 Perampanel C23H15N3O 0.0 4.0 349.39 4.44 58.68 3.0 5.0 True
7136 Gadoxetic acid C23H30GdN3O11 2.0 12.0 681.75 -4.68 213.94 20.0 5.0 False
7137 Icosapent ethyl C22H34O2 0.0 2.0 330.51 6.47 26.3 14.0 4.0 False
7138 Carfilzomib C40H57N5O7 4.0 8.0 719.92 2.58 158.47 20.0 4.0 False
7139 Linaclotide C59H79N15O21S6 19.0 26.0 1526.77 -5.94 573.91 13.0 4.0 False
7140 Arbaclofen C10H12ClNO2 2.0 2.0 213.66 1.86 63.32 4.0 5.0 True
7141 Arbaclofen Placarbil C19H26ClNO6 2.0 5.0 399.87 3.81 101.93 9.0 4.0 True
7142 Mirabegron C21H24N4O2S 4.0 6.0 396.52 2.77 100.27 9.0 4.0 True
7143 Tofacitinib C16H20N6O 1.0 5.0 312.38 1.54 88.91 3.0 4.0 True
7144 Regorafenib C21H15ClF4N4O3 3.0 4.0 482.82 5.69 92.35 5.0 4.0 False
7145 Aclidinium C26H30NO4S2 1.0 6.0 484.66 4.67 55.76 9.0 4.0 True
7146 Enzalutamide C21H16F4N4O2S 1.0 4.0 464.44 3.99 76.44 3.0 3.0 True
7147 Ponatinib C29H27F3N6O 1.0 6.0 532.57 4.46 65.77 4.0 3.0 False
7148 Bedaquiline C32H31BrN2O2 1.0 4.0 555.52 7.13 45.59 8.0 5.0 False
7149 Formestane C19H26O3 1.0 3.0 302.41 3.97 54.37 0.0 4.0 True
7150 Fluticasone furoate C27H29F3O6S 1.0 7.0 538.58 4.93 93.81 4.0 4.0 False
7151 Canagliflozin C24H25FO5S 4.0 6.0 444.52 2.97 90.15 5.0 5.0 True
7152 Dimethyl fumarate C6H8O4 0.0 4.0 144.13 -0.11 52.6 2.0 4.0 True
7153 Glycerol phenylbutyrate C33H38O6 0.0 6.0 530.66 6.05 78.9 17.0 4.0 False
7154 Pomalidomide C13H11N3O4 2.0 5.0 273.25 -0.33 109.57 1.0 4.0 True
7155 Trametinib C26H23FIN5O4 2.0 8.0 615.4 3.94 107.13 5.0 4.0 False
7156 Dabrafenib C23H20F3N5O2S2 2.0 7.0 519.57 5.36 110.86 5.0 4.0 False
7157 Radium Ra 223 dichloride Cl2Ra 0.0 0.0 293.92 -5.99 0.0 0.0 11.0 True
7158 Aleglitazar C24H23NO5S 1.0 6.0 437.52 5.13 81.79 9.0 5.0 False
7159 Afatinib C24H25ClFN5O3 2.0 7.0 485.95 4.39 88.61 8.0 4.0 True
7160 Levomilnacipran C15H22N2O 1.0 2.0 246.35 1.77 46.33 5.0 4.0 True
7161 (4R)-limonene C10H16 0.0 0.0 136.24 3.31 0.0 1.0 5.0 True
7162 Perospirone C23H30N4O2S 0.0 6.0 426.59 3.37 56.75 6.0 4.0 True
7163 Amfecloral C11H12Cl3N 0.0 1.0 264.58 4.06 12.36 3.0 5.0 True
7164 Adrafinil C15H15NO3S 2.0 3.0 289.36 2.03 66.4 5.0 4.0 True
7165 Acediasulfone C14H14N2O4S 3.0 5.0 306.34 1.6 109.49 5.0 4.0 True
7166 Amperozide C23H29F2N3O 1.0 2.0 401.5 4.22 35.58 7.0 4.0 True
7167 Arsthinol C11H14AsNO3S2 3.0 5.0 347.29 0.89 69.56 3.0 4.0 True
7168 Dolutegravir C20H19F2N3O5 2.0 6.0 419.38 1.35 100.87 3.0 4.0 True
7169 Riociguat C20H19FN8O2 2.0 9.0 422.42 2.44 138.07 4.0 4.0 True
7170 Macitentan C19H20Br2N6O4S 2.0 8.0 588.28 3.57 128.22 11.0 4.0 False
7171 Luliconazole C14H9Cl2N3S2 0.0 5.0 354.29 5.06 41.61 2.0 5.0 False
7172 Sofosbuvir C22H29FN3O9P 3.0 10.0 529.46 1.66 158.18 10.0 4.0 False
7173 Chlorcyclizine C18H21ClN2 0.0 2.0 300.83 3.68 6.48 3.0 5.0 True
7174 Magaldrate Al5H33Mg10O40S2 0.0 39.0 1115.32 -14.69 1122.02 0.0 4.0 False
7175 Letosteine C10H17NO4S2 2.0 6.0 279.38 0.79 75.63 7.0 4.0 True
7176 Kebuzone C19H18N2O3 0.0 3.0 322.36 2.97 57.69 5.0 4.0 True
7177 Isoxsuprine C18H23NO3 3.0 4.0 301.39 2.87 61.72 7.0 5.0 True
7178 Isoxicam C14H13N3O5S 2.0 6.0 335.34 1.48 112.74 2.0 4.0 True
7179 Isoconazole C18H14Cl4N2O 0.0 3.0 416.14 6.45 27.05 6.0 5.0 False
7180 Isoaminile C16H24N2 0.0 2.0 244.38 3.44 27.03 5.0 5.0 True
7181 Iotroxic acid C22H18I6N2O9 4.0 7.0 1215.82 5.34 160.49 14.0 4.0 False
7182 Iopanoic acid C11H12I3NO2 2.0 2.0 570.93 3.74 63.32 4.0 5.0 False
7183 Iopamidol C17H22I3N3O8 8.0 8.0 777.09 -1.01 188.45 10.0 4.0 False
7184 Iodamide C12H11I3N2O4 3.0 3.0 627.94 2.79 95.5 4.0 4.0 False
7185 Inositol nicotinate C42H30N6O12 0.0 18.0 810.73 3.72 235.14 12.0 4.0 False
7186 Indoramin C22H25N3O 2.0 2.0 347.46 3.6 48.13 5.0 5.0 True
7187 Indoprofen C17H15NO3 1.0 2.0 281.31 3.04 57.61 3.0 5.0 True
7188 Indenolol C15H21NO2 2.0 3.0 247.34 1.99 41.49 6.0 5.0 True
7189 Indalpine C15H20N2 2.0 1.0 228.34 3.1 27.82 3.0 5.0 True
7190 Ifenprodil C21H27NO2 2.0 3.0 325.45 3.77 43.7 5.0 5.0 True
7191 Ibuproxam C13H19NO2 2.0 2.0 221.3 2.49 49.33 4.0 4.0 True
7192 Hydroxydione C21H32O3 1.0 3.0 332.48 3.78 54.37 2.0 4.0 True
7193 Hexoprenaline C22H32N2O6 8.0 8.0 420.51 2.02 145.44 13.0 5.0 False
7194 Hexetidine C21H45N3 1.0 3.0 339.61 4.71 32.5 12.0 5.0 False
7195 Hexamethonium C12H30N2 0.0 0.0 202.39 1.96 0.0 7.0 5.0 True
7196 Azosemide C12H11ClN6O2S2 3.0 7.0 370.85 1.84 126.65 5.0 4.0 True
7197 Glibornuride C18H26N2O4S 3.0 4.0 366.48 2.17 95.5 3.0 4.0 True
7198 Glafenine C19H17ClN2O4 3.0 6.0 372.81 3.14 91.68 6.0 4.0 True
7199 Gemeprost C23H38O5 2.0 5.0 394.55 3.98 83.83 12.0 4.0 False
7200 Fusafungine C33H57N3O9 0.0 9.0 639.83 3.15 139.83 6.0 4.0 False
7201 Fursultiamine C17H26N4O3S2 2.0 8.0 398.55 2.5 101.57 10.0 5.0 False
7202 Dimetotiazine C19H25N3O2S2 0.0 5.0 391.56 3.49 43.86 5.0 4.0 True
7203 Fominoben C21H24ClN3O3 1.0 4.0 401.89 2.88 61.88 6.0 4.0 True
7204 Flurothyl C4H4F6O 0.0 1.0 182.06 2.13 9.23 2.0 5.0 True
7205 Fluprednidene C22H27FO5 3.0 5.0 390.45 1.82 94.83 2.0 4.0 True
7206 Fluocortolone C22H29FO4 2.0 4.0 376.47 2.64 74.6 2.0 4.0 True
7207 Flumequine C14H12FNO3 1.0 3.0 261.25 2.35 59.3 1.0 5.0 True
7208 Fluclorolone acetonide C24H29Cl2FO5 1.0 5.0 487.4 3.88 72.83 2.0 4.0 True
7209 Flubendazole C16H12FN3O3 2.0 4.0 313.29 3.11 84.08 3.0 4.0 True
7210 Florantyrone C20H14O3 1.0 2.0 302.33 4.53 54.37 4.0 4.0 True
7211 Floctafenine C20H17F3N2O4 3.0 6.0 406.36 3.51 91.68 6.0 4.0 True
7212 Fentonium C31H34NO4 1.0 4.0 484.62 5.0 63.6 8.0 4.0 True
7213 Fenspiride C15H20N2O2 1.0 3.0 260.34 1.8 41.57 3.0 5.0 True
7214 Fendiline C23H25N 1.0 1.0 315.46 5.56 12.03 7.0 5.0 False
7215 Fenbufen C16H14O3 1.0 2.0 254.29 3.4 54.37 5.0 4.0 True
7216 Etozoline C13H20N2O3S 0.0 5.0 284.38 1.41 49.85 3.0 4.0 True
7217 Etofibrate C18H18ClNO5 0.0 6.0 363.8 3.29 74.72 7.0 4.0 True
7218 Etofenamate C18H18F3NO4 2.0 5.0 369.34 3.61 67.79 8.0 4.0 True
7219 Etilefrine C10H15NO2 3.0 3.0 181.24 1.04 52.49 4.0 5.0 True
7220 Etifoxine C17H17ClN2O 1.0 3.0 300.79 4.23 33.62 2.0 5.0 True
7221 Etidocaine C17H28N2O 1.0 2.0 276.42 3.75 32.34 7.0 4.0 True
7222 Ethoheptazine C16H23NO2 0.0 3.0 261.36 2.6 29.54 3.0 4.0 True
7223 Etamivan C12H17NO3 1.0 3.0 223.27 1.88 49.77 4.0 4.0 True
7224 Eprazinone C24H32N2O2 0.0 4.0 380.53 3.9 32.78 9.0 4.0 True
7225 Epirizole C11H14N4O2 0.0 6.0 234.26 1.3 62.06 3.0 5.0 True
7226 Eperisone C17H25NO 0.0 2.0 259.39 3.55 20.31 5.0 4.0 True
7227 Enviomycin C25H43N13O10 15.0 15.0 685.7 -9.23 392.86 10.0 4.0 False
7228 Ditazole C19H20N2O3 2.0 5.0 324.38 2.8 69.73 7.0 5.0 True
7229 Diosmin C28H32O15 8.0 15.0 608.55 -1.09 238.2 7.0 4.0 False
7230 Dimetacrine C20H26N2 0.0 2.0 294.44 4.42 6.48 4.0 5.0 True
7231 Dexetimide C23H26N2O2 1.0 3.0 362.47 3.27 49.41 4.0 4.0 True
7232 Demexiptiline C18H18N2O 1.0 3.0 278.36 3.04 33.62 4.0 5.0 True
7233 Cyclopentamine C9H19N 1.0 1.0 141.26 2.17 12.03 3.0 5.0 True
7234 Cyamemazine C19H21N3S 0.0 4.0 323.47 4.36 30.27 4.0 5.0 True
7235 Barbexaclone C22H33N3O3 3.0 4.0 387.52 3.27 87.3 5.0 4.0 True
7236 Cloperastine C20H24ClNO 0.0 2.0 329.87 4.93 12.47 6.0 5.0 True
7237 Clocapramine C28H37ClN4O 2.0 4.0 481.08 5.82 53.8 6.0 4.0 False
7238 Clobutinol C14H22ClNO 1.0 2.0 255.79 2.83 23.47 5.0 5.0 True
7239 Clinofibrate C28H36O6 2.0 4.0 468.59 6.2 93.06 10.0 5.0 False
7240 Chlorphenoxamine C18H22ClNO 0.0 2.0 303.83 4.18 12.47 6.0 5.0 True
7241 Cefaloridine C19H17N3O4S2 1.0 6.0 415.5 -0.32 93.42 6.0 4.0 True
7242 Articaine C13H20N2O3S 2.0 5.0 284.38 2.17 67.43 6.0 4.0 True
7243 Carmofur C11H16FN3O3 2.0 4.0 257.26 0.81 83.96 5.0 4.0 True
7244 Beclamide C10H12ClNO 1.0 1.0 197.66 1.93 29.1 4.0 4.0 True
7245 Carbazochrome C10H12N4O3 3.0 5.0 236.23 -1.29 108.02 1.0 4.0 True
7246 Befunolol C16H21NO4 2.0 5.0 291.35 2.37 71.7 7.0 5.0 True
7247 Captodiame C21H29NS2 0.0 3.0 359.6 5.96 3.24 10.0 5.0 False
7248 Canrenoic acid C22H30O4 2.0 3.0 358.48 3.89 74.6 3.0 4.0 True
7249 Brotizolam C15H10BrClN4S 0.0 5.0 393.7 4.4 43.07 1.0 5.0 True
7250 Bromopride C14H22BrN3O2 2.0 4.0 344.25 2.11 67.59 7.0 4.0 True
7251 Bromhexine C14H20Br2N2 1.0 2.0 376.14 4.56 29.26 3.0 5.0 True
7252 Bisacodyl C22H19NO4 0.0 5.0 361.4 4.11 65.49 5.0 4.0 True
7253 Benzoctamine C18H19N 1.0 1.0 249.36 3.43 12.03 2.0 5.0 True
7254 Benfluorex C19H20F3NO2 1.0 3.0 351.37 4.08 38.33 7.0 4.0 True
7255 Benactyzine C20H25NO3 1.0 4.0 327.42 2.81 49.77 8.0 4.0 True
7256 Aliskiren C30H53N3O6 4.0 7.0 551.77 3.29 146.13 19.0 4.0 False
7257 Ledipasvir C49H54F2N8O6 4.0 8.0 889.02 8.61 174.64 10.0 4.0 False
7258 Cytisine C11H14N2O 1.0 3.0 190.25 0.55 34.03 0.0 5.0 True
7259 Vorapaxar C29H33FN2O4 1.0 5.0 492.59 5.63 77.52 5.0 4.0 False
7260 Miltefosine C21H46NO4P 0.0 4.0 407.58 5.68 58.59 20.0 4.0 False
7261 Suvorexant C23H23ClN6O2 0.0 7.0 450.93 4.11 80.29 3.0 4.0 True
7262 Empagliflozin C23H27ClO7 4.0 7.0 450.92 1.61 108.61 6.0 5.0 True
7263 Eliglustat C23H36N2O4 2.0 5.0 404.55 3.43 71.03 11.0 4.0 False
7264 Efinaconazole C18H22F2N4O 1.0 5.0 348.4 2.48 54.18 5.0 5.0 True
7265 Tavaborole C7H6BFO2 1.0 2.0 151.93 0.04 29.46 0.0 5.0 True
7266 Tedizolid phosphate C17H16FN6O6P 2.0 9.0 450.32 1.51 152.79 6.0 5.0 False
7267 Finafloxacin C20H19FN4O4 2.0 7.0 398.39 1.22 107.59 3.0 4.0 True
7268 Netupitant C30H32F6N4O 0.0 4.0 578.6 6.79 39.68 5.0 4.0 False
7269 Naloxegol C34H53NO11 2.0 12.0 651.79 1.86 126.77 24.0 5.0 False
7270 Ceftolozane C23H30N12O8S2 7.0 16.0 666.7 -3.9 302.21 12.0 4.0 False
7271 Ibrutinib C25H24N6O2 1.0 7.0 440.51 4.22 99.16 5.0 4.0 True
7272 Idelalisib C22H18FN7O 2.0 7.0 415.43 3.75 101.38 5.0 4.0 True
7273 Acipimox C6H6N2O3 1.0 3.0 154.12 -0.28 77.13 1.0 5.0 True
7274 Amorolfine C21H35NO 0.0 2.0 317.52 4.66 12.47 6.0 5.0 True
7275 Atosiban C43H67N11O12S2 11.0 15.0 994.21 -3.04 365.67 18.0 4.0 False
7276 Avibactam C7H11N3O6S 2.0 5.0 265.25 -1.53 130.24 3.0 4.0 True
7277 Cannabidiol C21H30O2 2.0 2.0 314.47 5.85 40.46 6.0 5.0 False
7278 Cefminox C16H21N7O7S3 4.0 13.0 519.59 -1.84 202.86 11.0 4.0 False
7279 Ceritinib C28H36ClN5O3S 3.0 7.0 558.15 5.78 108.47 8.0 4.0 False
7280 Ciprofibrate C13H14Cl2O3 1.0 2.0 289.16 3.59 46.53 4.0 5.0 True
7281 Cobicistat C40H53N7O5S2 3.0 10.0 776.04 6.0 138.02 19.0 4.0 False
7282 Vortioxetine C18H22N2S 1.0 3.0 298.46 3.86 15.27 3.0 5.0 True
7283 Trimetazidine C14H22N2O3 1.0 5.0 266.34 1.12 42.96 5.0 5.0 True
7284 Tibolone C21H28O2 1.0 2.0 312.45 3.88 37.3 0.0 3.0 True
7285 Tasimelteon C15H19NO2 1.0 2.0 245.32 2.25 38.33 4.0 4.0 True
7286 Sodium oxybate C4H7NaO3 1.0 3.0 126.09 -4.49 60.36 3.0 5.0 True
7287 Palbociclib C24H29N7O2 2.0 9.0 447.54 2.97 105.04 5.0 4.0 True
7288 Olaparib C24H23FN4O3 1.0 4.0 434.47 2.35 86.37 4.0 4.0 True
7289 Edoxaban C24H30ClN7O4S 3.0 8.0 548.07 1.29 136.63 5.0 4.0 False
7290 Umeclidinium C29H34NO2 1.0 2.0 428.6 5.14 29.46 8.0 5.0 False
7291 Lenvatinib C21H19ClN4O4 3.0 5.0 426.86 4.07 115.57 6.0 4.0 True
7292 Nintedanib C31H33N5O4 2.0 7.0 539.64 3.62 94.22 7.0 4.0 False
7293 Olodaterol C21H26N2O5 4.0 6.0 386.45 2.38 100.05 7.0 4.0 True
7294 Idebenone C19H30O5 1.0 5.0 338.44 3.46 72.83 12.0 4.0 False
7295 Vilanterol C24H33Cl2NO5 4.0 6.0 486.44 4.61 91.18 16.0 5.0 False
7296 Ivabradine C27H36N2O5 0.0 6.0 468.59 3.31 60.47 10.0 5.0 False
7297 Benzydamine C19H23N3O 0.0 4.0 309.41 3.42 30.29 7.0 5.0 True
7298 Tetracaine C15H24N2O2 1.0 4.0 264.37 2.62 41.57 8.0 4.0 True
7299 Eugenol C10H12O2 1.0 2.0 164.2 2.13 29.46 3.0 5.0 True
7300 Potassium alum AlKO8S2 0.0 8.0 258.21 -6.05 160.52 0.0 4.0 False
7301 Amylocaine C14H21NO2 0.0 3.0 235.33 2.57 29.54 5.0 4.0 True
7302 Trimebutine C22H29NO5 0.0 6.0 387.48 3.74 57.23 9.0 4.0 True
7303 Pinaverium C26H41BrNO4 0.0 4.0 511.52 5.29 36.92 10.0 5.0 False
7304 Tixocortol C21H30O4S 3.0 5.0 378.53 2.72 74.6 2.0 4.0 True
7305 Xanthinol C13H21N5O4 2.0 9.0 311.34 -2.28 105.52 6.0 4.0 True
7306 Chlortetracycline C22H23ClN2O8 6.0 9.0 478.89 0.44 181.62 2.0 4.0 False
7307 Podophyllin C88H92O34 8.0 32.0 1693.67 8.68 433.18 20.0 5.0 False
7308 Difluocortolone C22H28F2O4 2.0 4.0 394.46 2.73 74.6 2.0 4.0 True
7309 Benzoyl peroxide C14H10O4 0.0 4.0 242.23 2.62 52.6 2.0 4.0 True
7310 Quinagolide C20H33N3O3S 2.0 4.0 395.57 2.14 72.88 7.0 4.0 True
7311 Somatostatin C76H104N18O19S2 22.0 23.0 1637.91 -4.91 613.23 26.0 4.0 False
7312 Elvitegravir C23H23ClFNO5 2.0 5.0 447.89 4.28 88.76 7.0 4.0 True
7313 Daclatasvir C40H50N8O6 4.0 8.0 738.89 6.22 174.64 11.0 4.0 False
7314 Magnesium hydroxide H2MgO2 0.0 2.0 58.32 -0.73 60.0 0.0 5.0 True
7315 Coenzyme M C2H6O3S2 2.0 3.0 142.2 -0.2 54.37 2.0 4.0 True
7316 Nitrous acid HNO2 1.0 2.0 47.01 0.14 49.66 0.0 5.0 True
7317 Colfosceril palmitate C40H80NO8P 0.0 8.0 734.05 10.61 111.19 38.0 4.0 False
7318 Diiodohydroxyquinoline C9H5I2NO 1.0 2.0 396.95 3.15 33.12 0.0 5.0 True
7319 Calcium carbimide CCaN2 0.0 0.0 80.1 -0.08 44.6 0.0 8.0 True
7320 Paraldehyde C6H12O3 0.0 3.0 132.16 1.09 27.69 0.0 5.0 True
7321 Stiripentol C14H18O3 1.0 3.0 234.29 2.84 38.69 2.0 5.0 True
7322 Eslicarbazepine acetate C17H16N2O3 1.0 3.0 296.33 3.06 72.63 1.0 4.0 True
7323 Zucapsaicin C18H27NO3 2.0 3.0 305.42 3.79 58.56 9.0 4.0 True
7324 Aurothioglucose C6H11AuO5S 4.0 6.0 392.18 -2.02 90.15 2.0 5.0 True
7325 Dienogest C20H25NO2 1.0 3.0 311.43 3.84 61.09 1.0 4.0 True
7326 Medrogestone C23H32O2 0.0 2.0 340.51 5.28 34.14 1.0 4.0 False
7327 Potassium citrate C6H5K3O7 1.0 7.0 306.39 -14.24 140.62 5.0 5.0 False
7328 Brexpiprazole C25H27N3O2S 1.0 5.0 433.58 4.72 48.57 7.0 5.0 True
7329 Chromic chloride Cl3Cr 0.0 0.0 158.36 -8.99 0.0 0.0 10.0 True
7330 Copper Cu 0.0 0.0 63.55 -0.0 0.0 0.0 13.0 True
7331 Cupric Chloride Cl2Cu 0.0 0.0 134.45 1.38 0.0 0.0 11.0 True
7332 Gadoteric acid C16H25GdN4O8 1.0 11.0 558.65 -6.46 170.65 8.0 4.0 False
7333 Iothalamic acid C11H9I3N2O4 3.0 3.0 613.92 2.52 95.5 3.0 4.0 False
7334 Ioversol C18H24I3N3O9 8.0 9.0 807.11 -2.02 199.89 12.0 4.0 False
7335 Ioxilan C18H24I3N3O8 7.0 8.0 791.12 -0.99 179.66 11.0 4.0 False
7336 Isosulfan blue C27H33N2O6S2 2.0 5.0 545.7 4.45 114.99 9.0 4.0 False
7337 Technetium Tc-99m mebrofenin C15H19BrN2O5Tc 3.0 4.0 485.23 1.78 106.94 7.0 4.0 True
7338 Technetium Tc-99m medronate CH6O8P2Tc 0.0 6.0 305.91 -4.88 189.38 2.0 4.0 False
7339 Technetium Tc-99m oxidronate CH6O7P2Tc 5.0 3.0 290.91 -1.38 135.29 2.0 5.0 True
7340 Oxygen O2 0.0 2.0 32.0 0.07 34.14 0.0 8.0 True
7341 Sincalide C49H62N10O16S3 13.0 16.0 1143.29 -1.33 426.8 33.0 4.0 False
7342 Sonidegib C26H26F3N3O3 1.0 5.0 485.51 5.82 63.69 5.0 4.0 False
7343 Uridine triacetate C15H18N2O9 1.0 10.0 370.31 -1.14 142.99 5.0 4.0 False
7344 Water H2O 0.0 0.0 18.02 -0.82 31.5 0.0 10.0 True
7345 Iron sucrose C12H29Fe5Na2O23 8.0 12.0 866.55 -15.0 542.03 5.0 5.0 False
7346 Ferric pyrophosphate Fe4O21P6 0.0 21.0 745.2 -10.03 406.83 6.0 4.0 False
7347 Florbetaben (18F) C21H26FNO3 1.0 4.0 358.44 4.28 39.72 12.0 5.0 False
7348 Florbetapir (18F) C20H25FN2O3 1.0 5.0 359.43 3.68 52.61 12.0 5.0 False
7349 Flutemetamol (18F) C14H11FN2OS 2.0 4.0 273.32 3.85 45.15 2.0 5.0 True
7350 Nitrogen N2 0.0 2.0 28.01 0.03 47.58 0.0 8.0 True
7351 Sodium chloride ClNa 0.0 0.0 58.44 -5.99 0.0 0.0 12.0 True
7352 Sodium citrate C6H5Na3O7 1.0 7.0 258.07 -14.24 140.62 5.0 5.0 False
7353 Helium He 0.0 0.0 4.0 0.0 0.0 0.0 13.0 True
7354 Iopromide C18H24I3N3O8 6.0 8.0 791.12 -0.41 168.66 11.0 4.0 False
7355 Carbon dioxide CO2 0.0 2.0 44.01 -0.58 34.14 0.0 7.0 True
7356 Trypan blue free acid C34H28N6O14S4 8.0 16.0 872.89 6.67 359.42 9.0 4.0 False
7357 Technetium Tc-99m tetrofosmin C36H84O10P4Tc 0.0 8.0 898.86 6.54 136.84 38.0 5.0 False
7358 Technetium Tc-99m sestamibi C36H66N6O6Tc 0.0 6.0 776.96 7.98 81.54 12.0 5.0 False
7359 Technetium Tc-99m disofenin C18H26N2O5Tc 3.0 4.0 449.32 2.34 106.94 9.0 4.0 True
7360 Technetium Tc-99m pyrophosphate O7P2Tc 0.0 7.0 272.85 -3.34 135.61 2.0 4.0 True
7361 Etizolam C17H15ClN4S 0.0 5.0 342.86 4.2 43.07 2.0 5.0 True
7362 Dosulepin C19H21NS 0.0 2.0 295.45 4.68 3.24 3.0 5.0 True
7363 4-Phenylfentanyl C28H32N2O 0.0 2.0 412.58 5.66 23.55 7.0 4.0 False
7364 3-Allylfentanyl C25H32N2O 0.0 2.0 376.54 4.94 23.55 8.0 4.0 True
7365 β-Hydroxythiofentanyl C20H26N2O2S 1.0 4.0 358.51 3.69 43.78 6.0 4.0 True
7366 β-Methylfentanyl C23H30N2O 0.0 2.0 350.51 4.7 23.55 6.0 4.0 True
7367 Brifentanil C20H29FN6O3 0.0 8.0 420.49 0.99 85.49 8.0 4.0 True
7368 Butyrfentanyl C23H30N2O 0.0 2.0 350.51 4.53 23.55 7.0 4.0 True
7369 Lofentanil C25H32N2O3 0.0 4.0 408.54 3.93 49.85 7.0 4.0 True
7370 Mirfentanil C22H24N4O2 0.0 5.0 376.46 3.42 62.47 6.0 5.0 True
7371 p-Fluorofentanyl C22H27FN2O 0.0 2.0 354.47 4.28 23.55 6.0 4.0 True
7372 Phenaridine C24H32N2O 0.0 2.0 364.53 4.77 23.55 6.0 4.0 True
7373 R-30490 C24H32N2O2 0.0 3.0 380.53 4.15 32.78 8.0 4.0 True
7374 Thienylfentanyl C20H26N2OS 0.0 3.0 342.51 4.2 23.55 6.0 4.0 True
7375 Trefentanil C25H31FN6O2 0.0 7.0 466.56 3.03 76.26 8.0 4.0 True
7376 Benzylfentanyl C21H26N2O 0.0 2.0 322.45 4.09 23.55 5.0 4.0 True
7377 Dasabuvir C26H27N3O5S 2.0 6.0 493.59 4.02 110.26 5.0 4.0 True
7378 Edivoxetine C18H26FNO4 2.0 5.0 339.41 1.52 59.95 5.0 5.0 True
7379 Viloxazine C13H19NO3 1.0 4.0 237.3 1.45 39.72 5.0 5.0 True
7380 Nisoxetine C17H21NO2 1.0 3.0 271.36 3.42 30.49 7.0 5.0 True
7381 Lortalamine C15H17ClN2O2 1.0 3.0 292.77 1.98 41.57 0.0 4.0 True
7382 Amedalin C19H22N2O 1.0 2.0 294.4 3.62 32.34 5.0 4.0 True
7383 Daledalin C19H24N2 1.0 2.0 280.42 4.1 15.27 5.0 5.0 True
7384 Talopram C20H25NO 1.0 2.0 295.43 4.2 21.26 5.0 5.0 True
7385 Talsupram C20H25NS 1.0 2.0 311.49 4.91 12.03 5.0 5.0 True
7386 Tandamine C18H26N2S 0.0 3.0 302.49 4.12 8.17 4.0 5.0 True
7387 CP-39,332 C17H19N 1.0 1.0 237.35 3.35 12.03 2.0 5.0 True
7388 Etoperidone C19H28ClN5O 0.0 6.0 377.92 2.49 46.3 7.0 4.0 True
7389 Lorpiprazole C21H26F3N5 0.0 5.0 405.47 3.56 37.19 4.0 5.0 True
7390 Lubazodone C14H18FNO2 1.0 3.0 251.3 1.68 30.49 3.0 5.0 True
7391 Mepiprazole C16H21ClN4 1.0 3.0 304.83 2.74 35.16 4.0 5.0 True
7392 Lobeglitazone C24H24N4O5S 1.0 9.0 480.55 3.69 102.88 10.0 4.0 False
7393 Netoglitazone C21H16FNO3S 1.0 4.0 381.43 4.45 55.4 5.0 4.0 True
7394 Rivoglitazone C20H19N3O4S 1.0 7.0 397.46 3.06 82.45 6.0 4.0 True
7395 Ciglitazone C18H23NO3S 1.0 4.0 333.45 3.93 55.4 5.0 4.0 True
7396 Cirazoline C13H16N2O 1.0 3.0 216.28 1.94 33.62 4.0 5.0 True
7397 Synephrine C9H13NO2 3.0 3.0 167.21 0.65 52.49 3.0 5.0 True
7398 Arotinolol C15H21N3O2S3 3.0 7.0 371.55 2.81 88.24 7.0 5.0 True
7399 Moxisylyte C16H25NO3 0.0 4.0 279.38 2.98 38.77 6.0 5.0 True
7400 Trimazosin C20H29N5O6 2.0 10.0 435.48 1.27 132.5 6.0 4.0 True
7401 AS-8112 C17H27BrN4O2 2.0 5.0 399.33 1.87 56.84 5.0 4.0 True
7402 Pholcodine C23H30N2O4 1.0 6.0 398.5 1.2 54.4 4.0 5.0 True
7403 Piracetam C6H10N2O2 1.0 2.0 142.16 -0.91 63.4 2.0 4.0 True
7404 Limaprost C22H36O5 3.0 4.0 380.53 3.89 94.83 13.0 4.0 False
7405 Loxoprofen C15H18O3 1.0 2.0 246.31 2.79 54.37 4.0 5.0 True
7406 Dexibuprofen C13H18O2 1.0 1.0 206.28 3.07 37.3 4.0 5.0 True
7407 Dexketoprofen C16H14O3 1.0 2.0 254.28 3.11 54.37 4.0 4.0 True
7408 Droxicam C16H11N3O5S 0.0 7.0 357.35 0.99 102.48 1.0 4.0 True
7409 Tolfenamic acid C14H12ClNO2 2.0 2.0 261.71 4.09 49.33 3.0 5.0 True
7410 Firocoxib C17H20O5S 0.0 5.0 336.41 2.56 69.67 5.0 4.0 True
7411 Clonixin C13H11ClN2O2 2.0 3.0 262.7 3.49 62.22 3.0 5.0 True
7412 Bisoxatin C20H15NO4 3.0 4.0 333.34 3.37 78.79 2.0 5.0 True
7413 Nicorandil C8H9N3O4 1.0 5.0 211.18 0.02 94.36 5.0 4.0 True
7414 Polaprezinc C9H12N4O3Zn 2.0 5.0 289.61 -1.03 101.31 4.0 4.0 True
7415 Blonanserin C23H30FN3 0.0 3.0 367.51 4.69 19.37 3.0 5.0 True
7416 Melperone C16H22FNO 0.0 2.0 263.36 3.52 20.31 5.0 4.0 True
7417 Zotepine C18H18ClNOS 0.0 3.0 331.87 4.88 12.47 4.0 5.0 True
7418 Brilaroxazine C22H25Cl2N3O3 1.0 5.0 450.37 4.31 54.04 7.0 4.0 True
7419 Barnidipine C27H29N3O6 1.0 8.0 491.54 3.82 111.01 7.0 4.0 True
7420 Aranidipine C19H20N2O7 1.0 8.0 388.38 2.13 124.84 6.0 4.0 True
7421 Azelnidipine C33H34N4O6 2.0 9.0 582.66 4.69 137.03 9.0 4.0 False
7422 Benidipine C28H31N3O6 1.0 8.0 505.57 4.21 111.01 7.0 4.0 False
7423 Cilnidipine C27H28N2O7 1.0 8.0 492.53 4.28 117.0 10.0 4.0 False
7424 Cronidipine C30H32ClN3O8 1.0 10.0 598.05 4.61 129.47 7.0 4.0 False
7425 Darodipine C19H21N3O5 1.0 8.0 371.39 2.58 103.55 5.0 4.0 True
7426 Efonidipine C34H38N3O7P 1.0 9.0 631.67 7.3 120.24 10.0 4.0 False
7427 Lacidipine C26H33NO6 1.0 7.0 455.55 4.4 90.93 7.0 4.0 True
7428 Levamlodipine C20H25ClN2O5 2.0 7.0 408.88 2.27 99.88 8.0 4.0 True
7429 Manidipine C35H38N4O6 1.0 9.0 610.71 4.95 114.25 10.0 4.0 False
7430 Niguldipine C36H39N3O6 1.0 8.0 609.72 6.02 111.01 10.0 4.0 False
7431 Niludipine C25H34N2O8 1.0 9.0 490.55 3.77 126.23 14.0 4.0 False
7432 Methylene blue C16H18ClN3S 0.0 3.0 319.86 0.87 19.37 2.0 5.0 True
7433 Moxonidine C9H12ClN5O 2.0 6.0 241.68 0.82 71.43 2.0 5.0 True
7434 Hydracarbazine C5H7N5O 3.0 5.0 153.14 -1.14 106.92 2.0 4.0 True
7435 Pirlindole C15H18N2 1.0 2.0 226.32 2.93 16.96 0.0 5.0 True
7436 Toloxatone C11H13NO3 1.0 3.0 207.23 1.31 49.77 2.0 5.0 True
7437 Benmoxin C15H16N2O 2.0 2.0 240.31 2.68 41.13 4.0 4.0 True
7438 Iproclozide C11H15ClN2O2 2.0 3.0 242.71 1.75 50.36 5.0 4.0 True
7439 Mebanazine C8H12N2 2.0 2.0 136.2 1.21 38.05 2.0 5.0 True
7440 Octamoxin C8H20N2 2.0 2.0 144.26 1.81 38.05 6.0 5.0 True
7441 Pheniprazine C9H14N2 2.0 2.0 150.22 1.08 38.05 3.0 5.0 True
7442 Phenoxypropazine C9H14N2O 2.0 3.0 166.22 0.92 47.28 4.0 5.0 True
7443 Pivhydrazine C12H18N2O 2.0 2.0 206.29 1.85 41.13 3.0 4.0 True
7444 Safrazine C11H16N2O2 2.0 4.0 208.26 1.2 56.51 4.0 5.0 True
7445 Caroxazone C10H10N2O3 1.0 3.0 206.2 0.49 72.63 2.0 4.0 True
7446 Tegafur C8H9FN2O3 1.0 4.0 200.17 -0.02 64.09 1.0 4.0 True
7447 Gimeracil C5H4ClNO2 2.0 2.0 145.54 0.73 53.09 0.0 4.0 True
7448 Imidafenacin C20H21N3O 1.0 3.0 319.41 3.05 60.91 6.0 5.0 True
7449 Strontium ranelate C12H6N2O8SSr2 0.0 11.0 513.49 -6.18 187.55 8.0 4.0 False
7450 Picosulfuric acid C18H15NO8S2 2.0 7.0 437.45 2.63 140.09 7.0 4.0 False
7451 Phenylacetic acid C8H8O2 1.0 1.0 136.15 1.31 37.3 2.0 4.0 True
7452 Ubidecarenone C59H90O4 0.0 4.0 863.36 17.85 52.6 31.0 4.0 False
7453 Cimetropium C21H28NO4 1.0 4.0 358.46 1.84 59.06 6.0 4.0 True
7454 Eluxadoline C32H35N5O5 4.0 6.0 569.66 4.16 164.63 11.0 4.0 False
7455 Doxofylline C11H14N4O4 0.0 8.0 266.26 -1.19 80.28 2.0 4.0 True
7456 Artesunate C19H28O8 1.0 7.0 384.43 2.6 100.52 4.0 4.0 True
7457 Bismuth subcitrate potassium C12H8BiK5O14 0.0 14.0 780.65 -27.13 286.9 10.0 4.0 False
7458 Sodium aurothiomalate C4H3AuNa2O4S 0.0 5.0 390.08 -8.55 80.26 4.0 4.0 True
7459 Choline C 11 C5H14ClNO 1.0 1.0 138.63 -3.31 20.23 2.0 5.0 True
7460 Activated charcoal C 0.0 0.0 12.01 0.08 0.0 0.0 13.0 True
7461 Fimasartan C27H31N7OS 1.0 7.0 501.66 4.22 92.59 9.0 3.0 False
7462 Lumacaftor C24H18F2N2O5 2.0 5.0 452.41 4.75 97.75 5.0 4.0 True
7463 Magnesium trisilicate Mg2O8Si3 0.0 8.0 260.86 -7.03 144.84 4.0 4.0 False
7464 Molsidomine C9H14N4O4 0.0 6.0 242.24 0.09 82.78 3.0 4.0 True
7465 Trapidil C10H15N5 0.0 5.0 205.26 1.28 46.32 3.0 5.0 True
7466 Imolamine C14H20N4O 1.0 5.0 260.34 1.96 58.05 6.0 4.0 True
7467 Morniflumate C19H20F3N3O3 1.0 6.0 395.38 3.33 63.69 6.0 4.0 True
7468 Pipamperone C21H30FN3O2 1.0 4.0 375.49 2.59 66.64 7.0 4.0 True
7469 Propacetamol C14H20N2O3 1.0 4.0 264.32 1.89 58.64 6.0 4.0 True
7470 Tianeptine C21H25ClN2O4S 2.0 4.0 436.96 4.19 86.71 8.0 4.0 True
7471 Ramosetron C17H17N3O 1.0 3.0 279.34 2.89 50.68 2.0 4.0 True
7472 Rolapitant C25H26F6N2O2 2.0 3.0 500.48 5.73 50.36 5.0 4.0 False
7473 Sacubitril C24H29NO5 2.0 4.0 411.5 3.84 92.7 11.0 4.0 False
7474 Iodide I-131 I 0.0 0.0 130.91 -3.0 0.0 0.0 13.0 True
7475 Talniflumate C21H13F3N2O4 1.0 6.0 414.34 4.87 77.52 4.0 4.0 True
7476 Ombitasvir C50H67N7O8 4.0 9.0 894.13 7.69 178.72 13.0 4.0 False
7477 Paritaprevir C40H43N7O7S 3.0 10.0 765.89 3.64 189.65 7.0 4.0 False
7478 Silibinin C25H22O10 5.0 10.0 482.44 2.36 155.14 4.0 4.0 False
7479 Tenofovir alafenamide C21H29N6O5P 2.0 10.0 476.47 2.97 143.48 11.0 4.0 False
7480 Butylscopolamine C21H30NO4 1.0 4.0 360.47 2.23 59.06 7.0 4.0 True
7481 Setiptiline C19H19N 0.0 1.0 261.37 3.84 3.24 0.0 5.0 True
7482 Aptazapine C16H19N3 0.0 3.0 253.35 2.34 11.41 0.0 5.0 True
7483 Metralindole C15H17N3O 0.0 4.0 255.32 1.9 29.76 1.0 5.0 True
7484 Oxaprotiline C20H23NO 2.0 2.0 293.41 3.18 32.26 4.0 5.0 True
7485 Solithromycin C43H65FN6O10 2.0 15.0 845.02 4.6 197.87 11.0 4.0 False
7486 Kitasamycin C40H67NO14 4.0 15.0 785.97 2.44 199.98 11.0 4.0 False
7487 Ioxaglic acid C24H21I6N5O8 6.0 7.0 1268.88 3.45 194.24 10.0 4.0 False
7488 Technetium Tc-99m pertechnetate H8O4Tc 0.0 0.0 169.97 -3.3 126.0 0.0 5.0 True
7489 Xenon-133 Xe 0.0 0.0 132.91 0.0 0.0 0.0 13.0 True
7490 Thallous chloride ClTl 0.0 0.0 239.84 -3.38 0.0 0.0 12.0 True
7491 Carindacillin C26H26N2O6S 2.0 6.0 494.57 2.5 113.01 6.0 4.0 True
7492 Procaine benzylpenicillin C29H38N4O6S 3.0 8.0 570.71 2.63 142.27 10.0 4.0 False
7493 Zinc oxide OZn 0.0 1.0 81.39 -0.12 17.07 0.0 10.0 True
7494 Zinc sulfate O4SZn 0.0 4.0 161.45 -1.34 80.26 0.0 4.0 True
7495 Sulbactam C8H11NO5S 1.0 4.0 233.25 -0.79 91.75 1.0 4.0 True
7496 Sodium fluoride FNa 0.0 0.0 41.99 -5.99 0.0 0.0 12.0 True
7497 Ammonia N-13 H3N 1.0 1.0 16.03 0.16 35.0 0.0 7.0 True
7498 Tegafur-uracil C12H13FN4O5 3.0 6.0 312.26 -0.95 129.81 1.0 4.0 True
7499 Osimertinib C28H33N7O2 2.0 8.0 499.62 4.51 87.55 10.0 4.0 False
7500 Kappadione C11H8Na4O8P2 0.0 8.0 422.09 -12.42 144.84 4.0 5.0 False
7501 Iopodic acid C12H13I3N2O2 1.0 2.0 597.96 3.74 52.9 5.0 5.0 False
7502 Alatrofloxacin C26H25F3N6O5 4.0 8.0 558.52 0.9 159.65 7.0 4.0 False
7503 Mersalyl C13H17HgNO6 3.0 5.0 483.87 0.3 105.09 9.0 4.0 True
7504 Tyropanoic acid C15H18I3NO3 2.0 2.0 641.03 4.89 66.4 7.0 4.0 False
7505 Propoxycaine C16H26N2O3 1.0 5.0 294.4 2.56 64.79 9.0 4.0 True
7506 Tipiracil C9H11ClN4O2 3.0 3.0 242.67 0.29 92.81 2.0 4.0 True
7507 Pramocaine C17H27NO3 0.0 4.0 293.41 2.97 30.93 9.0 5.0 True
7508 Metrizoic acid C12H11I3N2O4 2.0 3.0 627.94 3.14 86.71 3.0 5.0 False
7509 Acetrizoic acid C9H6I3NO3 2.0 2.0 556.86 3.16 66.4 2.0 4.0 False
7510 Propiolactone C3H4O2 0.0 2.0 72.06 -0.07 26.3 0.0 5.0 True
7511 Piperonyl butoxide C19H30O5 0.0 5.0 338.44 3.72 46.15 13.0 5.0 False
7512 Levobetaxolol C18H29NO3 2.0 4.0 307.43 2.39 50.72 11.0 5.0 False
7513 Hydroxyamphetamine C9H13NO 2.0 2.0 151.21 1.28 46.25 2.0 5.0 True
7514 Octasulfur S8 0.0 8.0 256.54 5.19 0.0 0.0 5.0 False
7515 Sulfabenzamide C13H12N2O3S 2.0 4.0 276.32 1.39 89.26 3.0 4.0 True
7516 Dexpanthenol C9H19NO4 4.0 4.0 205.25 -1.14 89.79 6.0 4.0 True
7517 Evans blue C34H24N6Na4O14S4 4.0 18.0 960.82 -7.26 370.74 9.0 4.0 False
7518 Procaine merethoxylline C28H41HgN3O9 2.0 10.0 764.24 0.93 187.47 16.0 4.0 False
7519 Propyliodone C10H11I2NO3 0.0 4.0 447.01 2.01 48.3 4.0 4.0 True
7520 Sodium phosphate P 32 HNa2O4P 1.0 3.0 142.96 -8.18 83.42 0.0 5.0 True
7521 Norethynodrel C20H26O2 1.0 2.0 298.43 3.64 37.3 0.0 3.0 True
7522 Tannic acid C76H52O46 25.0 46.0 1701.21 4.84 777.98 21.0 4.0 False
7523 Indocyanine green acid form C43H49N2O6S2 2.0 5.0 754.01 9.06 114.99 14.0 4.0 False
7524 Lapyrium C21H35N2O3 1.0 3.0 363.52 3.55 59.28 15.0 4.0 False
7525 Undecoylium chloride iodine complex C12H17ClN2O3 1.0 3.0 272.73 -2.95 59.28 6.0 4.0 True
7526 Fluprednisolone C21H27FO5 3.0 5.0 378.44 1.51 94.83 2.0 4.0 True
7527 Sodium chromate Cr-51 CrNa2O4 0.0 4.0 160.92 -8.61 80.26 0.0 4.0 True
7528 Iodohippurate sodium I-131 C9H7INNaO3 1.0 3.0 331.06 -3.23 69.23 3.0 4.0 True
7529 Meprednisone C22H28O5 2.0 5.0 372.46 2.01 91.67 2.0 4.0 True
7530 Cyanocobalamin Co-60 C63H88CoN14O14P 9.0 20.0 1356.39 3.41 488.71 26.0 4.0 False
7531 Rose bengal I-131 C20H4Cl4I4O5 2.0 4.0 989.68 9.0 87.74 2.0 4.0 False
7532 Norgestrel C21H28O2 1.0 2.0 312.45 3.88 37.3 1.0 3.0 True
7533 Phosphoric acid H3O4P 3.0 1.0 97.99 -0.93 77.76 0.0 5.0 True
7534 Sodium acetate C2H3NaO2 0.0 2.0 82.03 -4.24 40.13 0.0 5.0 True
7535 Technetium Tc-99m sulfur colloid S8Tc 0.0 8.0 355.44 5.18 0.0 0.0 5.0 False
7536 Fluoride ion F-18 F 0.0 0.0 18.0 -3.0 0.0 0.0 13.0 True
7537 Selenomethionine Se-75 C5H11NO2Se 2.0 2.0 192.07 -0.04 63.32 4.0 5.0 True
7538 Isosorbide C6H10O4 2.0 4.0 146.14 -1.49 58.92 0.0 5.0 True
7539 Iocetamic acid C12H13I3N2O3 2.0 3.0 613.96 3.16 83.63 4.0 5.0 False
7540 Chlormerodrin Hg-197 C5H11ClHgN2O2 2.0 2.0 363.58 -3.36 64.35 4.0 5.0 True
7541 Magnesium chloride Cl2Mg 0.0 0.0 95.21 -6.37 0.0 0.0 11.0 True
7542 Magnesium acetate tetrahydrate C4H14MgO8 0.0 4.0 214.45 -6.17 206.26 0.0 5.0 False
7543 Technetium Tc-99m etidronate C2H8O7P2Tc 5.0 3.0 304.93 -0.99 135.29 2.0 5.0 True
7544 Monopotassium phosphate H2KO4P 2.0 2.0 136.08 -4.56 80.59 0.0 5.0 True
7545 Dipotassium phosphate HK2O4P 1.0 3.0 174.17 -8.18 83.42 0.0 5.0 True
7546 Meglumine C7H17NO5 6.0 6.0 195.22 -3.36 113.18 6.0 5.0 False
7547 Potassium perchlorate ClKO4 0.0 4.0 138.55 -7.75 92.24 0.0 4.0 True
7548 Xylose C5H10O5 4.0 5.0 150.13 -2.74 97.99 4.0 5.0 True
7549 Iodide I-123 I 0.0 0.0 122.91 -3.0 0.0 0.0 13.0 True
7550 Protirelin C16H22N6O4 4.0 5.0 362.39 -1.81 150.28 6.0 4.0 False
7551 Indium In-111 pentetate C14H20InN3O10 2.0 11.0 501.23 -7.07 204.71 16.0 4.0 False
7552 Technetium Tc-99m succimer C4H6O4S2Tc 4.0 4.0 281.13 -0.25 74.6 3.0 4.0 True
7553 Krypton Kr 81m Kr 0.0 0.0 80.92 0.0 0.0 0.0 13.0 True
7554 Iodohippurate sodium I-123 C9H7INNaO3 1.0 3.0 323.05 -3.23 69.23 3.0 4.0 True
7555 Sodium phosphate, monobasic H2NaO4P 2.0 2.0 119.98 -4.56 80.59 0.0 5.0 True
7556 L-tartaric acid C4H6O6 4.0 4.0 150.09 -2.12 115.06 3.0 5.0 True
7557 Sodium carbonate CNa2O3 0.0 3.0 105.99 -8.44 63.19 0.0 5.0 True
7558 Xenon Xe-127 Xe 0.0 0.0 126.91 0.0 0.0 0.0 13.0 True
7559 Glycerin C3H8O3 3.0 3.0 92.09 -1.67 60.69 2.0 5.0 True
7560 Sodium sulfate Na2O4S 0.0 4.0 142.04 -7.33 80.26 0.0 4.0 True
7561 Indium In-111 oxyquinoline C27H18InN3O3 0.0 6.0 543.36 3.54 107.85 0.0 5.0 False
7562 Enalaprilat C18H24N2O5 3.0 4.0 348.4 1.13 106.94 8.0 4.0 True
7563 Rubidium Rb-82 Rb 0.0 0.0 81.92 -3.0 0.0 0.0 13.0 True
7564 Iofetamine I-123 C12H18IN 1.0 1.0 299.19 3.22 12.03 4.0 5.0 True
7565 Magnesium carbonate CMgO3 0.0 3.0 84.31 -2.83 63.19 0.0 5.0 True
7566 Potassium lactate C3H5KO3 1.0 3.0 128.17 -4.88 60.36 1.0 5.0 True
7567 Sodium fluorophosphate FNa2O3P 0.0 3.0 143.95 -7.21 63.19 0.0 5.0 True
7568 Iotrolan C37H48I6N6O18 16.0 18.0 1626.24 -3.89 399.78 24.0 4.0 False
7569 Acrivastine C22H24N2O2 1.0 3.0 348.45 4.02 53.43 6.0 5.0 True
7570 Indium In-111 chloride Cl3In 0.0 0.0 217.26 1.69 0.0 0.0 10.0 True
7571 Cetyl alcohol C16H34O 1.0 1.0 242.45 5.46 20.23 14.0 5.0 False
7572 Avobenzone C20H22O3 0.0 3.0 310.39 4.45 43.37 5.0 4.0 True
7573 Octinoxate C18H26O3 0.0 3.0 290.4 4.47 35.53 9.0 4.0 True
7574 Strontium chloride Sr-89 Cl2Sr 0.0 0.0 159.81 -6.37 0.0 0.0 11.0 True
7575 Thiosulfuric acid H2O3S2 2.0 2.0 114.15 -0.32 57.53 0.0 4.0 True
7576 Ferric ammonium citrate C6H11FeNO7 5.0 5.0 265.0 -1.09 167.13 5.0 4.0 False
7577 Fludeoxyglucose (18F) C6H11FO5 4.0 5.0 181.15 -2.4 97.99 5.0 4.0 True
7578 Urea C-13 CH4N2O 2.0 1.0 61.05 -0.98 69.11 0.0 5.0 True
7579 Talc H2Mg3O12Si4 0.0 2.0 379.26 -4.21 345.0 0.0 5.0 False
7580 Simethicone C6H18O4Si3 0.0 4.0 238.46 1.57 52.6 3.0 5.0 True
7581 Urea C-14 CH4N2O 2.0 1.0 62.05 -0.98 69.11 0.0 5.0 True
7582 Mequinol C7H8O2 1.0 2.0 124.14 1.4 29.46 1.0 5.0 True
7583 Sodium ferric gluconate complex C66H121Fe2NaO65 45.0 62.0 2089.31 -35.16 1174.43 30.0 5.0 False
7584 Hydroquinone C6H6O2 2.0 2.0 110.11 1.1 40.46 0.0 5.0 True
7585 Perflexane C6F14 0.0 0.0 338.04 4.65 0.0 3.0 5.0 True
7586 Ecamsule C28H34O8S2 2.0 6.0 562.71 4.24 142.88 6.0 4.0 False
7587 Octocrylene C24H27NO2 0.0 3.0 361.49 5.77 50.09 9.0 4.0 False
7588 Titanium dioxide O2Ti 0.0 2.0 79.86 -0.24 34.14 0.0 7.0 True
7589 Methyl salicylate C8H8O3 1.0 3.0 152.15 1.18 46.53 1.0 4.0 True
7590 Iobenguane sulfate I-123 C16H22I2N6O4S 8.0 4.0 640.27 1.9 198.4 4.0 3.0 False
7591 Tetracycline phosphate complex C198H225N18NaO102P10 35.0 58.0 2724.06 -4.3 1237.15 10.0 4.0 False
7592 Thonzonium C32H55N4O 0.0 4.0 511.82 8.05 38.25 22.0 5.0 False
7593 Dexchlorpheniramine maleate C20H23ClN2O4 2.0 4.0 390.87 3.53 90.73 7.0 4.0 True
7594 Sodium glycerophosphate C3H7Na2O6P 2.0 6.0 216.04 -8.81 112.88 4.0 5.0 True
7595 Choline C-11 C5H14NO 1.0 1.0 103.17 -0.32 20.23 2.0 5.0 True
7596 Ixazomib C14H19BCl2N2O4 4.0 4.0 361.03 1.27 98.66 7.0 4.0 True
7597 Levmetamfetamine C10H15N 1.0 1.0 149.24 1.84 12.03 3.0 5.0 True
7598 Stannous chloride Cl2Sn 0.0 0.0 189.62 -6.37 0.0 0.0 11.0 True
7599 Octisalate C15H22O3 1.0 3.0 250.34 3.77 46.53 7.0 4.0 True
7600 Homosalate C16H22O3 1.0 3.0 262.35 3.76 46.53 2.0 4.0 True
7601 Selenic acid H2O4Se 2.0 2.0 144.97 -1.73 74.6 0.0 4.0 True
7602 Phenyl salicylate C13H10O3 1.0 3.0 214.22 2.61 46.53 2.0 4.0 True
7603 Hydrogen fluoride FH 0.0 0.0 20.01 0.15 0.0 0.0 13.0 True
7604 Cetylpyridinium C21H38N 0.0 0.0 304.54 6.46 3.88 15.0 5.0 False
7605 Trolamine salicylate C13H21NO6 5.0 6.0 287.31 -0.64 121.46 7.0 4.0 True
7606 Silver nitrate AgNO3 0.0 3.0 169.87 -0.24 66.2 0.0 4.0 True
7607 Aluminum chloride AlCl3 0.0 0.0 133.34 1.69 0.0 0.0 10.0 True
7608 Resorcinol C6H6O2 2.0 2.0 110.11 1.1 40.46 0.0 5.0 True
7609 Docusate C20H38O7S 1.0 6.0 422.58 4.15 106.97 16.0 4.0 False
7610 Potassium nitrate KNO3 0.0 3.0 101.1 -3.24 66.2 0.0 5.0 True
7611 Hydrogen peroxide H2O2 2.0 2.0 34.01 0.02 40.46 0.0 5.0 True
7612 Stannous fluoride F2Sn 0.0 0.0 156.71 0.46 0.0 0.0 11.0 True
7613 Calcium citrate C12H10Ca3O14 2.0 14.0 498.43 -11.65 281.24 10.0 5.0 False
7614 Meradimate C17H25NO2 1.0 3.0 275.39 3.89 52.32 3.0 4.0 True
7615 Potassium bicarbonate CHKO3 1.0 2.0 100.11 -4.11 60.36 0.0 5.0 True
7616 Allantoin C4H6N4O3 4.0 3.0 158.12 -2.18 113.32 1.0 4.0 True
7617 N-acetyltyrosine C11H13NO4 3.0 3.0 223.23 0.52 86.63 4.0 4.0 True
7618 Sulfur hexafluoride F6S 0.0 0.0 146.06 3.17 0.0 0.0 7.0 True
7619 Potassium bitartrate C4H5KO6 3.0 5.0 188.18 -6.45 117.89 3.0 5.0 True
7620 Chlorine Cl2 0.0 0.0 70.91 1.38 0.0 0.0 12.0 True
7621 Magnesium citrate C12H10Mg3O14 2.0 14.0 451.11 -11.65 281.24 10.0 5.0 False
7622 Ensulizole C13H10N2O3S 2.0 3.0 274.3 2.48 83.05 2.0 4.0 True
7623 Undecylenic acid C11H20O2 1.0 1.0 184.28 3.38 37.3 9.0 4.0 True
7624 Sodium iodide INa 0.0 0.0 149.89 -5.99 0.0 0.0 12.0 True
7625 Chloroxylenol C8H9ClO 1.0 1.0 156.61 2.66 20.23 0.0 5.0 True
7626 Hypochlorite ClO 0.0 1.0 51.45 -0.5 23.06 0.0 10.0 True
7627 Benzethonium C27H42NO2 0.0 2.0 412.64 6.07 18.46 11.0 5.0 False
7628 Calcium gluconate C12H22CaO14 10.0 14.0 430.37 -10.04 282.56 10.0 5.0 False
7629 Selenious acid H2O3Se 2.0 1.0 128.97 -1.61 57.53 0.0 5.0 True
7630 Ammonium molybdate H32Mo7N6O28 6.0 0.0 1235.85 -3.91 1029.0 0.0 5.0 False
7631 Carbamide peroxide CH6N2O3 4.0 3.0 94.07 -0.96 109.57 0.0 5.0 True
7632 Silicon dioxide O2Si 0.0 2.0 60.08 -0.62 34.14 0.0 7.0 True
7633 Cupric oxide CuO 0.0 0.0 79.55 -0.12 28.5 0.0 11.0 True
7634 Selenium Se 0.0 0.0 78.96 -0.38 0.0 0.0 13.0 True
7635 Chromium Cr 0.0 0.0 52.0 -0.0 0.0 0.0 13.0 True
7636 Molybdenum Mo 0.0 0.0 95.94 -0.0 0.0 0.0 13.0 True
7637 Chromium Cr-51 Cr 0.0 0.0 50.94 -0.0 0.0 0.0 13.0 True
7638 Manganese gluconate C12H22MnO14 10.0 14.0 445.23 -9.66 282.56 10.0 5.0 False
7639 Selenomethionine C5H11NO2Se 2.0 2.0 196.11 -0.04 63.32 4.0 5.0 True
7640 Oxyquinoline C9H7NO 1.0 2.0 145.16 1.94 33.12 0.0 5.0 True
7641 Butamben C11H15NO2 1.0 3.0 193.25 2.23 52.32 4.0 4.0 True
7642 Barium sulfate BaO4S 0.0 4.0 233.39 -1.72 80.26 0.0 4.0 True
7643 Sodium hydroxide HNaO 0.0 1.0 40.0 -3.17 30.0 0.0 9.0 True
7644 Potassium hydroxide HKO 0.0 1.0 56.1 -3.17 30.0 0.0 9.0 True
7645 Zinc citrate C12H10O14Zn3 2.0 14.0 574.37 -10.51 281.24 10.0 5.0 False
7646 Triclocarban C13H9Cl3N2O 2.0 1.0 315.59 5.29 41.13 2.0 4.0 False
7647 Pyrantel C11H14N2S 0.0 3.0 206.31 2.5 15.6 2.0 5.0 True
7648 Anthralin C14H10O3 2.0 3.0 226.23 2.23 57.53 0.0 4.0 True
7649 Sodium sulfide Na2S 0.0 0.0 78.05 -5.99 0.0 0.0 11.0 True
7650 Phenyltoloxamine C17H21NO 0.0 2.0 255.36 3.22 12.47 6.0 5.0 True
7651 Bicisate C12H24N2O4S2 4.0 8.0 324.47 -0.11 76.66 11.0 4.0 False
7652 Calcium threonate C8H14CaO10 6.0 10.0 310.27 -7.48 201.64 6.0 5.0 False
7653 Ferric sulfate Fe2H10O17S3 0.0 12.0 489.95 -8.14 398.28 0.0 4.0 False
7654 2-(l-menthoxy)ethanol C12H24O2 1.0 2.0 200.32 2.46 29.46 4.0 5.0 True
7655 Zinc picolinate C12H8N2O4Zn 0.0 6.0 309.6 -1.11 106.04 2.0 4.0 True
7656 Zeaxanthin C40H56O2 2.0 2.0 568.89 10.55 40.46 10.0 5.0 False
7657 Exametazime C13H28N4O2 4.0 6.0 272.39 1.67 89.24 8.0 5.0 True
7658 Tetrofosmin C18H40O4P2 0.0 4.0 382.46 4.1 36.92 19.0 5.0 False
7659 Homatropine C16H21NO3 1.0 4.0 275.35 1.89 49.77 3.0 4.0 True
7660 Rose bengal C20H4Cl4I4O5 2.0 4.0 973.67 9.0 87.74 2.0 4.0 False
7661 Light green SF yellowish C37H34N2Na2O9S3 0.0 10.0 792.87 -0.97 177.85 12.0 4.0 False
7662 Oftasceine C30H26N2O13 6.0 11.0 622.54 1.61 231.67 12.0 4.0 False
7663 Sulisobenzone C14H12O6S 2.0 5.0 308.31 1.88 100.9 4.0 4.0 True
7664 Pentoxyverine C20H31NO3 0.0 4.0 333.47 3.4 38.77 10.0 4.0 False
7665 Magnesium glycinate C4H8MgN2O4 2.0 6.0 172.42 -4.99 132.3 2.0 5.0 True
7666 Pantethine C22H42N4O8S2 8.0 10.0 554.73 -1.63 197.32 19.0 4.0 False
7667 Cobamamide C72H100CoN18O17P 12.0 24.0 1579.61 -0.66 536.31 19.0 4.0 False
7668 L-threonic acid C4H8O5 4.0 4.0 136.1 -2.21 97.99 3.0 5.0 True
7669 Xylitol C5H12O5 5.0 5.0 152.15 -2.95 101.15 4.0 5.0 True
7670 Ferrous cysteine glycinate C8H17FeN3O6S2 6.0 9.0 371.22 -4.03 192.79 5.0 5.0 False
7671 Aluminum zirconium octachlorohydrex gly C2H8AlClNO4Zr 1.0 3.0 263.75 -7.33 129.15 1.0 5.0 True
7672 Menthyl salicylate C17H24O3 1.0 3.0 276.38 4.01 46.53 3.0 4.0 True
7673 Boron B 0.0 0.0 10.81 -0.38 0.0 0.0 13.0 True
7674 Panthenol C9H19NO4 4.0 4.0 205.25 -1.14 89.79 6.0 4.0 True
7675 Alcloxa C4H9Al2ClN4O7 3.0 7.0 314.55 -5.86 235.39 1.0 4.0 False
7676 Bemotrizinol C38H49N3O5 2.0 8.0 627.83 9.48 106.82 18.0 5.0 False
7677 Amiloxate C15H20O3 0.0 3.0 248.32 3.3 35.53 6.0 4.0 True
7678 Ferrous bisglycinate C4H8FeN2O4 2.0 6.0 203.96 -4.61 132.3 2.0 5.0 True
7679 Calcium sulfide CaS 0.0 0.0 72.15 -0.38 0.0 0.0 12.0 True
7680 Arbutin C12H16O7 5.0 7.0 272.25 -1.43 119.61 3.0 5.0 True
7681 Enzacamene C18H22O 0.0 1.0 254.37 4.4 17.07 1.0 5.0 True
7682 Octacosanol C28H58O 1.0 1.0 410.77 10.14 20.23 26.0 5.0 False
7683 Dioxybenzone C14H12O4 2.0 4.0 244.25 2.34 66.76 3.0 4.0 True
7684 Ethylhexyl methoxycrylene C25H29NO3 0.0 4.0 391.51 5.78 59.32 10.0 4.0 False
7685 Lycopene C40H56 0.0 0.0 536.89 12.94 0.0 16.0 5.0 False
7686 Silver citrate C6H5Ag3O7 1.0 7.0 512.7 -5.26 140.62 5.0 5.0 False
7687 Thonzylamine C16H22N4O 0.0 5.0 286.38 2.05 41.49 7.0 5.0 True
7688 Aluminum sulfate Al2O12S3 0.0 12.0 342.15 -4.78 240.78 0.0 4.0 False
7689 Cyclomethicone 5 C10H30O5Si5 0.0 5.0 370.78 3.59 46.15 0.0 5.0 True
7690 Copper gluconate C12H22CuO14 10.0 14.0 453.84 -9.66 282.56 10.0 5.0 False
7691 Zinc gluconate C12H22O14Zn 10.0 14.0 455.68 -9.66 282.56 10.0 5.0 False
7692 Glyceryl monostearate C21H42O4 2.0 4.0 358.56 5.14 66.76 19.0 4.0 False
7693 Hexylresorcinol C12H18O2 2.0 2.0 194.27 3.22 40.46 5.0 5.0 True
7694 Chromium picolinate C18H12CrN3O6 0.0 9.0 418.31 -1.67 159.06 3.0 4.0 False
7695 Levomefolic acid C20H25N7O6 7.0 9.0 459.46 -0.26 202.77 9.0 4.0 False
7696 Fluoride ion F 0.0 0.0 19.0 -3.0 0.0 0.0 13.0 True
7697 Diosmetin C16H12O6 3.0 6.0 300.27 2.59 100.13 2.0 4.0 True
7698 Diacetyl benzoyl lathyrol C31H38O7 0.0 7.0 522.64 5.24 95.97 4.0 4.0 False
7699 Bisoctrizole C41H50N6O2 2.0 8.0 658.89 9.58 101.88 8.0 5.0 False
7700 Polydatin C20H22O8 6.0 8.0 390.39 0.45 139.84 5.0 5.0 False
7701 Calcium glycerophosphate C3H7CaO6P 2.0 6.0 210.13 -3.2 112.88 4.0 5.0 True
7702 Triethoxycaprylylsilane C14H32O3Si 0.0 3.0 276.49 4.4 27.69 13.0 5.0 False
7703 Protocatechualdehyde C7H6O3 2.0 3.0 138.12 0.91 57.53 1.0 4.0 True
7704 Diethylamino hydroxybenzoyl hexyl benzoate C24H31NO4 1.0 5.0 397.52 5.21 66.84 11.0 4.0 False
7705 Methyl undecenoyl leucinate C18H33NO3 1.0 3.0 311.47 4.0 55.4 13.0 4.0 False
7706 Dihydroergocornine C31H41N5O5 3.0 6.0 563.7 2.13 118.21 4.0 4.0 False
7707 Dihydro-alpha-ergocryptine C32H43N5O5 3.0 6.0 577.73 2.52 118.21 5.0 4.0 False
7708 Epicriptine C32H43N5O5 3.0 6.0 577.73 2.52 118.21 5.0 4.0 False
7709 DL-Methylephedrine C11H17NO 1.0 2.0 179.26 1.67 23.47 3.0 5.0 True
7710 Brilliant green cation C27H33N2 0.0 1.0 385.58 5.95 6.25 7.0 5.0 False
7711 Bismuth subcarbonate CBi2O5 0.0 3.0 509.97 -3.45 120.19 0.0 5.0 False
7712 Diethyltoluamide C12H17NO 0.0 1.0 191.27 2.48 20.31 3.0 4.0 True
7713 DL-dimyristoylphosphatidylcholine C36H72NO8P 0.0 8.0 677.94 9.05 111.19 34.0 4.0 False
7714 DL-dimyristoylphosphatidylglycerol C34H67O10P 3.0 9.0 666.87 8.33 148.82 34.0 4.0 False
7715 Ethyl ferulate C12H14O4 1.0 4.0 222.24 1.98 55.76 4.0 4.0 True
7716 Borneol C10H18O 1.0 1.0 154.25 2.19 20.23 0.0 5.0 True
7717 Aluminium tristearate C54H105AlO6 0.0 6.0 877.41 14.61 120.39 48.0 5.0 False
7718 2-ethylhexyl benzoate C15H22O2 0.0 2.0 234.34 4.06 26.3 7.0 4.0 True
7719 Prezatide C14H24N6O4 6.0 6.0 340.38 -1.91 176.22 11.0 4.0 False
7720 Palmitoyl oligopeptide C30H54N6O5 6.0 6.0 578.8 3.73 179.3 26.0 4.0 False
7721 Vanillyl butyl ether C12H18O3 1.0 3.0 210.27 2.72 38.69 6.0 5.0 True
7722 Sulfuric acid H2O4S 2.0 2.0 98.08 -0.65 74.6 0.0 4.0 True
7723 Methscopolamine C18H24NO4 1.0 4.0 318.39 1.06 59.06 4.0 4.0 True
7724 1,2-Docosahexanoyl-sn-glycero-3-phosphoserine C50H74NO10P 3.0 9.0 880.11 11.94 171.68 38.0 4.0 False
7725 Glycol salicylate C9H10O4 2.0 4.0 182.18 0.54 66.76 3.0 4.0 True
7726 Nonivamide C17H27NO3 2.0 3.0 293.41 3.77 58.56 10.0 4.0 False
7727 Boric acid BH3O3 3.0 3.0 61.83 -2.05 60.69 0.0 5.0 True
7728 Dipyrithione C10H8N2O2S2 0.0 4.0 252.32 1.75 53.88 3.0 5.0 True
7729 Tetradecyl hydrogen sulfate (ester) C14H30O4S 1.0 3.0 294.46 4.22 63.6 11.0 4.0 False
7730 1-Palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol)) C40H77O10P 3.0 9.0 749.02 10.45 148.82 39.0 4.0 False
7731 Sinapultide C126H238N26O22 27.0 27.0 2469.45 6.48 775.42 93.0 4.0 False
7732 Ascorbyl glucoside C12H18O11 7.0 11.0 338.27 -4.15 186.37 5.0 4.0 False
7733 Kinetin C10H9N5O 2.0 5.0 215.22 1.56 79.63 3.0 5.0 True
7734 Zeatin C10H13N5O 3.0 5.0 219.25 0.7 86.72 4.0 5.0 True
7735 Ubiquinol C59H92O4 2.0 4.0 865.38 18.47 58.92 31.0 5.0 False
7736 Aluminum oxide Al2O3 0.0 0.0 101.96 -1.12 85.5 0.0 6.0 True
7737 Silanol H4OSi 1.0 1.0 48.12 -1.74 20.23 0.0 8.0 True
7738 (+)-menthol C10H20O 1.0 1.0 156.27 2.44 20.23 1.0 5.0 True
7739 (S)-camphor C10H16O 0.0 1.0 152.24 2.4 17.07 0.0 4.0 True
7740 Rubidium Rb 0.0 0.0 85.47 -0.38 0.0 0.0 13.0 True
7741 Calcium Phosphate Ca3O8P2 0.0 8.0 310.17 -6.79 172.5 0.0 5.0 False
7742 Cetyl ethylhexanoate C24H48O2 0.0 2.0 368.65 8.23 26.3 20.0 4.0 False
7743 Guaiacol C7H8O2 1.0 2.0 124.14 1.4 29.46 1.0 5.0 True
7744 Selexipag C26H32N4O4S 1.0 7.0 496.63 3.9 101.49 12.0 4.0 False
7745 Alectinib C30H34N4O2 1.0 5.0 482.63 4.77 72.36 3.0 5.0 True
7746 Pidotimod C9H12N2O4S 2.0 4.0 244.27 -0.75 86.71 2.0 4.0 True
7747 Sennosides C42H38O20 12.0 18.0 862.75 -1.1 347.96 9.0 4.0 False
7748 Roquinimex C18H16N2O3 1.0 4.0 308.34 2.52 62.54 2.0 4.0 True
7749 Cefroxadine C16H19N3O5S 3.0 6.0 365.41 -0.07 121.96 5.0 4.0 True
7750 Chlorophetanol C8H9ClO2 1.0 2.0 172.61 1.71 29.46 3.0 5.0 True
7751 Afoxolaner C26H17ClF9N3O3 2.0 4.0 625.88 6.5 79.79 6.0 4.0 False
7752 Alfaxalone C21H32O3 1.0 3.0 332.48 3.77 54.37 1.0 4.0 True
7753 Altrenogest C21H26O2 1.0 2.0 310.44 4.28 37.3 2.0 4.0 True
7754 Amitraz C19H23N3 0.0 2.0 293.41 4.87 27.96 4.0 5.0 True
7755 Amprolium C14H19ClN4 1.0 3.0 278.79 -1.34 55.68 4.0 5.0 True
7756 Avilamycin C61H88Cl2O32 6.0 32.0 1404.25 1.05 384.88 18.0 4.0 False
7757 Azaperone C19H22FN3O 0.0 4.0 327.4 3.01 36.44 6.0 4.0 True
7758 Bambermycins C70H109N4O35P 18.0 33.0 1597.61 -1.6 601.88 37.0 4.0 False
7759 Buquinolate C20H27NO5 1.0 5.0 361.44 3.77 77.62 8.0 4.0 True
7760 Butonate C8H14Cl3O5P 0.0 5.0 327.53 3.51 61.83 6.0 4.0 True
7761 Cambendazole C14H14N4O2S 2.0 5.0 302.36 3.64 79.9 3.0 4.0 True
7762 Carbarsone C7H9AsN2O4 4.0 2.0 260.08 -1.26 112.65 2.0 4.0 True
7763 Carbomycin C42H67NO16 2.0 17.0 841.99 2.43 215.42 12.0 4.0 False
7764 Cefalonium C20H18N4O5S2 2.0 7.0 458.52 -1.22 136.51 7.0 4.0 True
7765 Chlorobutanol C4H7Cl3O 1.0 1.0 177.46 2.13 20.23 0.0 5.0 True
7766 Chloroform CHCl3 0.0 0.0 119.38 1.99 0.0 0.0 10.0 True
7767 Clorsulon C8H8Cl3N3O4S2 3.0 5.0 380.66 0.91 146.34 3.0 4.0 False
7768 Coumaphos C14H16ClO5PS 0.0 6.0 362.77 4.43 57.9 6.0 3.0 True
7769 Cythioate C8H12NO5PS2 1.0 6.0 297.29 1.23 87.85 5.0 3.0 True
7770 Danofloxacin C19H20FN3O3 1.0 5.0 357.39 2.07 65.78 3.0 4.0 True
7771 Decoquinate C24H35NO5 1.0 5.0 417.55 5.62 77.62 14.0 4.0 False
7772 Deracoxib C17H14F3N3O3S 1.0 5.0 397.38 3.27 87.21 5.0 4.0 True
7773 Dichlorophen C13H10Cl2O2 2.0 2.0 269.13 4.0 40.46 2.0 5.0 True
7774 Dichlorvos C4H7Cl2O4P 0.0 4.0 220.98 2.68 44.76 4.0 4.0 True
7775 Diclazuril C17H9Cl3N4O2 1.0 5.0 407.64 3.54 91.54 3.0 4.0 True
7776 Dirlotapide C40H33F3N4O3 2.0 4.0 674.72 8.25 83.44 9.0 4.0 False
7777 Doramectin C50H74O14 3.0 14.0 899.13 5.91 170.06 7.0 4.0 False
7778 Efrotomycin C59H88N2O20 8.0 20.0 1145.35 3.67 303.88 23.0 4.0 False
7779 Emodepside C60H90N6O14 0.0 16.0 1119.41 5.34 211.38 14.0 4.0 False
7780 Enrofloxacin C19H22FN3O3 1.0 5.0 359.4 2.32 65.78 4.0 4.0 True
7781 Eprinomectin C49H73NO14 3.0 14.0 900.12 5.13 178.93 8.0 4.0 False
7782 Famphur C10H16NO5PS2 0.0 6.0 325.35 1.83 65.07 6.0 3.0 True
7783 Febantel C20H22N4O6S 3.0 8.0 446.49 3.12 127.35 6.0 4.0 True
7784 Fenbendazole C15H13N3O2S 2.0 4.0 299.36 3.89 67.01 3.0 4.0 True
7785 Fenprostalene C23H30O6 3.0 6.0 402.49 2.4 96.22 10.0 4.0 False
7786 Fenthion C10H15O3PS2 0.0 5.0 278.33 3.61 27.69 5.0 4.0 True
7787 Florfenicol C12H14Cl2FNO4S 2.0 4.0 358.22 1.38 83.47 6.0 4.0 True
7788 Fluralaner C22H17Cl2F6N3O3 2.0 4.0 556.29 5.29 79.79 6.0 4.0 False
7789 Gamithromycin C40H76N2O12 5.0 14.0 777.05 2.68 180.08 9.0 4.0 False
7790 Gleptoferron C13H25FeO15 11.0 15.0 477.17 -7.63 281.12 9.0 5.0 False
7791 Haloxon C14H14Cl3O6P 0.0 6.0 415.59 4.75 74.97 8.0 4.0 True
7792 Squalane C30H62 0.0 0.0 422.83 11.08 0.0 21.0 5.0 False
7793 Imidacloprid C9H10ClN5O2 1.0 3.0 255.66 0.69 83.66 3.0 4.0 True
7794 Lasalocid C34H54O8 4.0 7.0 590.8 5.84 133.52 13.0 4.0 False
7795 Lufenuron C17H8Cl2F8N2O3 2.0 3.0 511.15 6.11 67.43 5.0 4.0 False
7796 Luprostiol C21H29ClO6S 4.0 6.0 444.98 3.12 107.22 12.0 5.0 False
7797 Marbofloxacin C17H19FN4O4 1.0 7.0 362.36 0.51 78.25 2.0 4.0 True
7798 Maropitant C32H40N2O 1.0 3.0 468.69 6.38 24.5 7.0 5.0 False
7799 Medetomidine C13H16N2 1.0 1.0 200.28 3.18 28.68 2.0 5.0 True
7800 Mibolerone C20H30O2 1.0 2.0 302.46 4.13 37.3 0.0 4.0 True
7801 Monensin C36H62O11 4.0 10.0 670.88 4.27 153.37 10.0 5.0 False
7802 Moxidectin C37H53NO8 2.0 9.0 639.83 5.73 116.04 3.0 4.0 False
7803 Narasin C43H72O11 4.0 10.0 765.04 6.43 161.21 12.0 4.0 False
7804 Nequinate C22H23NO4 1.0 4.0 365.43 4.24 68.39 7.0 4.0 True
7805 Nicarbazin C19H18N6O6 3.0 8.0 426.39 3.95 173.42 4.0 4.0 False
7806 Nifurpirinol C12H10N2O4 1.0 5.0 246.22 2.25 89.4 4.0 5.0 True
7807 Nitarsone C6H6AsNO5 2.0 3.0 247.04 -0.84 100.67 2.0 4.0 True
7808 Nitenpyram C11H15ClN4O2 1.0 5.0 270.72 1.85 71.3 6.0 4.0 True
7809 Norgestomet C23H32O4 0.0 4.0 372.51 4.27 60.44 2.0 4.0 True
7810 Oclacitinib C15H23N5O2S 2.0 5.0 337.45 1.5 90.98 5.0 4.0 True
7811 Oleandomycin C35H61NO12 3.0 13.0 687.87 1.91 165.98 6.0 4.0 False
7812 Orbifloxacin C19H20F3N3O3 2.0 5.0 395.38 2.64 74.57 3.0 4.0 True
7813 Oxfendazole C15H13N3O3S 2.0 4.0 315.35 2.91 84.08 3.0 4.0 True
7814 Phenothiazine C12H9NS 1.0 2.0 199.28 3.89 12.03 0.0 5.0 True
7815 Phosmet C11H12NO4PS2 0.0 6.0 317.33 2.49 55.84 5.0 3.0 True
7816 Phthalofyne C14H14O4 1.0 3.0 246.26 2.34 63.6 4.0 3.0 True
7817 Pimobendan C19H18N4O2 2.0 4.0 334.38 3.1 79.37 3.0 4.0 True
7818 Poloxalene C5H10O2 0.0 2.0 102.13 0.42 25.06 0.0 5.0 True
7819 Ponazuril C18H14F3N3O6S 1.0 8.0 457.39 1.62 120.23 4.0 4.0 True
7820 Pradofloxacin C21H21FN4O3 2.0 6.0 396.42 2.23 98.36 3.0 4.0 True
7821 Prostalene C22H36O5 3.0 5.0 380.53 3.29 86.99 11.0 4.0 False
7822 Robenacoxib C16H13F4NO2 2.0 2.0 327.28 4.18 49.33 5.0 5.0 True
7823 Ronnel C8H8Cl3O3PS 0.0 4.0 321.55 4.54 27.69 4.0 4.0 True
7824 Rotenone C23H22O6 0.0 6.0 394.42 3.7 63.22 3.0 4.0 True
7825 Roxarsone C6H6AsNO6 3.0 4.0 263.04 -1.14 120.9 2.0 4.0 True
7826 Selamectin C43H63NO11 3.0 12.0 769.97 6.07 154.73 4.0 4.0 False
7827 Squalene C30H50 0.0 0.0 410.73 10.6 0.0 15.0 5.0 False
7828 Sulfachlorpyridazine C10H9ClN4O2S 2.0 5.0 284.73 1.51 97.97 3.0 4.0 True
7829 Sulfaethoxypyridazine C12H14N4O3S 2.0 6.0 294.34 1.26 107.2 5.0 4.0 True
7830 Sulfanitran C14H13N3O5S 2.0 5.0 335.34 2.35 118.41 5.0 4.0 True
7831 Sulfaquinoxaline C14H12N4O2S 2.0 5.0 300.34 2.01 97.97 3.0 4.0 True
7832 Tepoxalin C20H20ClN3O3 1.0 5.0 385.85 3.98 67.59 6.0 4.0 True
7833 Thiostrepton C72H85N19O18S5 18.0 31.0 1664.92 9.43 598.63 12.0 4.0 False
7834 Tiamulin C28H47NO4S 1.0 6.0 493.75 4.97 66.84 9.0 4.0 True
7835 Tildipirosin C41H71N3O8 3.0 11.0 734.03 4.18 132.24 9.0 4.0 False
7836 Tilmicosin C46H80N2O13 4.0 15.0 869.15 3.34 186.15 12.0 4.0 False
7837 Tioxidazole C12H14N2O3S 1.0 5.0 266.32 3.26 60.45 4.0 4.0 True
7838 Metrifonate C4H8Cl3O4P 1.0 4.0 257.44 2.16 55.76 3.0 4.0 True
7839 Tulathromycin A C41H79N3O12 7.0 15.0 806.09 1.93 200.9 11.0 4.0 False
7840 Tylosin C46H77NO17 5.0 18.0 916.11 1.83 238.67 13.0 4.0 False
7841 Virginiamycin C71H84N10O17 6.0 19.0 1349.51 3.86 363.76 7.0 4.0 False
7842 Xylazine C12H16N2S 1.0 3.0 220.34 3.21 24.39 1.0 5.0 True
7843 Zeranol C18H26O5 3.0 5.0 322.4 3.29 86.99 0.0 4.0 True
7844 Zilpaterol C14H19N3O2 3.0 4.0 261.33 1.13 70.05 2.0 4.0 True
7845 Zoalene C8H7N3O5 1.0 5.0 225.16 0.91 129.37 3.0 5.0 True
7846 Atipamezole C14H16N2 1.0 1.0 212.3 2.86 28.68 2.0 5.0 True
7847 Ceftiofur C19H17N5O7S3 3.0 12.0 523.57 0.98 177.42 8.0 4.0 False
7848 Dexamethasone isonicotinate C28H32FNO6 2.0 7.0 497.56 3.16 113.79 4.0 4.0 True
7849 Nalorphine C19H21NO3 2.0 4.0 311.38 1.75 52.93 2.0 5.0 True
7850 Sarafloxacin C20H17F2N3O3 2.0 5.0 385.37 2.38 74.57 3.0 4.0 True
7851 Sodium tripolyphosphate Na5O10P3 0.0 10.0 367.86 -18.83 184.97 4.0 4.0 False
7852 (S)-methoprene C19H34O3 0.0 3.0 310.48 5.06 35.53 10.0 4.0 False
7853 2-mercaptobenzothiazole C7H5NS2 1.0 2.0 167.26 2.96 15.79 0.0 5.0 True
7854 Sulfotep C8H20O5P2S2 0.0 7.0 322.33 3.6 46.15 10.0 4.0 False
7855 Amphomycin C58H91N13O20 15.0 17.0 1290.44 -3.41 506.84 38.0 4.0 False
7856 Bunamidine C25H38N2O 1.0 2.0 382.59 7.03 36.32 13.0 4.0 False
7857 Butacaine C18H30N2O2 1.0 4.0 306.45 3.72 55.56 11.0 4.0 False
7858 Caramiphen C18H27NO2 0.0 3.0 289.42 3.38 29.54 7.0 4.0 True
7859 Cefovecin C17H19N5O6S2 3.0 10.0 453.5 -0.01 156.44 6.0 4.0 False
7860 Cloprostenol C22H29ClO6 4.0 5.0 424.92 3.2 107.22 11.0 5.0 False
7861 Cupric glycinate C4H8CuN2O4 2.0 6.0 211.66 -4.61 132.3 2.0 5.0 True
7862 Deslorelin C64H83N17O12 17.0 14.0 1282.48 -0.55 444.83 32.0 4.0 False
7863 Difloxacin C21H19F2N3O3 1.0 5.0 399.4 2.72 65.78 3.0 5.0 True
7864 Dihydrostreptomycin C21H41N7O12 15.0 15.0 583.6 -7.95 334.59 9.0 5.0 False
7865 Diperodon C22H27N3O4 2.0 5.0 397.48 4.34 79.9 7.0 4.0 True
7866 Dithiazanine C23H23N2S2 0.0 3.0 391.59 6.25 7.12 5.0 5.0 False
7867 Etymemazine C20H26N2S 0.0 3.0 326.51 5.05 6.48 5.0 5.0 False
7868 Flunixin C14H11F3N2O2 2.0 3.0 296.25 3.85 62.22 3.0 5.0 True
7869 Fluprostenol C23H29F3O6 4.0 5.0 458.47 3.56 107.22 11.0 5.0 False
7870 Hygromycin B C20H37N3O13 11.0 16.0 527.52 -7.27 272.06 6.0 5.0 False
7871 Imidocarb C19H20N6O 4.0 5.0 348.41 2.03 89.91 4.0 5.0 True
7872 Isoflupredone C21H27FO5 3.0 5.0 378.44 1.65 94.83 2.0 4.0 True
7873 Maduramicin C47H83NO17 5.0 17.0 934.17 4.48 243.75 13.0 5.0 False
7874 Masitinib C28H30N6OS 2.0 7.0 498.66 5.26 73.39 7.0 4.0 False
7875 Melarsomine C13H21AsN8S2 5.0 10.0 428.42 -0.14 154.78 9.0 5.0 False
7876 Melengestrol C23H30O3 1.0 3.0 354.49 4.17 54.37 1.0 4.0 True
7877 Metoserpate C24H32N2O5 1.0 6.0 428.53 2.93 73.02 4.0 4.0 True
7878 Milbemycin oxime C63H88N2O14 4.0 16.0 1097.4 10.4 213.62 1.0 4.0 False
7879 Butyl chloride C4H9Cl 0.0 0.0 92.57 2.03 0.0 2.0 7.0 True
7880 Pirlimycin C17H31ClN2O5S 5.0 7.0 410.96 0.05 111.05 6.0 4.0 True
7881 Propiopromazine C20H24N2OS 0.0 4.0 340.49 4.83 23.55 6.0 4.0 True
7882 Ractopamine C18H23NO3 4.0 4.0 301.39 2.74 72.72 7.0 5.0 True
7883 Robenidine C15H13Cl2N5 3.0 3.0 334.21 3.48 72.63 4.0 4.0 True
7884 Romifidine C9H9BrFN3 2.0 3.0 258.09 1.96 36.42 1.0 5.0 True
7885 Salinomycin C42H70O11 4.0 10.0 751.01 6.19 161.21 12.0 4.0 False
7886 Semduramicin C45H76O16 5.0 15.0 873.09 4.04 210.52 11.0 5.0 False
7887 Sulfabromomethazine C12H13BrN4O2S 2.0 5.0 357.23 2.24 97.97 3.0 4.0 True
7888 Tiletamine C12H17NOS 1.0 3.0 223.34 2.7 29.1 3.0 5.0 True
7889 Trenbolone C18H22O2 1.0 2.0 270.37 3.33 37.3 0.0 4.0 True
7890 Tricaine C9H11NO2 1.0 3.0 165.19 1.45 52.32 2.0 4.0 True
7891 Tylvalosin C53H87NO19 3.0 20.0 1042.27 4.0 250.81 17.0 4.0 False
7892 Zolazepam C15H15FN4O 0.0 4.0 286.31 1.68 50.49 1.0 4.0 True
7893 Detomidine C12H14N2 1.0 1.0 186.26 2.62 28.68 2.0 5.0 True
7894 Toluene C7H8 0.0 0.0 92.14 2.0 0.0 0.0 7.0 True
7895 Lesinurad C17H14BrN3O2S 1.0 5.0 404.29 4.24 68.01 5.0 4.0 True
7896 Aminacrine C13H10N2 1.0 2.0 194.24 2.97 38.91 0.0 5.0 True
7897 Bicuculline C20H17NO6 0.0 7.0 367.36 2.58 66.46 1.0 4.0 True
7898 Padimate O C17H27NO2 0.0 3.0 277.41 4.13 29.54 8.0 4.0 True
7899 Aluminum chlorohydrate Al2ClH7O6 0.0 5.0 192.47 -5.47 181.5 0.0 5.0 False
7900 Elbasvir C49H55N9O7 4.0 10.0 882.03 8.12 188.8 11.0 4.0 False
7901 Grazoprevir C38H50N6O9S 3.0 11.0 766.92 3.3 195.22 7.0 4.0 False
7902 Ferric oxide Fe2O3 0.0 3.0 159.69 -0.31 43.37 2.0 5.0 True
7903 Indigotindisulfonic acid C16H10N2O8S2 4.0 8.0 422.4 1.31 166.94 2.0 4.0 False
7904 Venetoclax C45H50ClN7O7S 3.0 11.0 868.46 8.66 172.03 13.0 4.0 False
7905 Thiocolchicoside C27H33NO10S 5.0 11.0 563.63 0.75 164.01 7.0 4.0 False
7906 Cetalkonium C25H46N 0.0 0.0 360.65 7.74 0.0 17.0 5.0 False
7907 Pipradrol C18H21NO 2.0 2.0 267.37 3.06 32.26 3.0 5.0 True
7908 Drometrizole trisiloxane C24H39N3O3Si3 1.0 6.0 501.85 6.39 69.4 9.0 5.0 False
7909 Asunaprevir C35H46ClN5O9S 3.0 10.0 748.3 3.85 182.33 11.0 4.0 False
7910 Etafedrine C12H19NO 1.0 2.0 193.29 2.06 23.47 4.0 5.0 True
7911 Neon Ne 0.0 0.0 20.18 0.0 0.0 0.0 13.0 True
7912 Thimerosal C9H9HgNaO2S 0.0 3.0 404.82 -1.42 40.13 4.0 5.0 True
7913 Bilastine C28H37N3O3 1.0 5.0 463.62 4.86 67.59 10.0 5.0 False
7914 Nitrocefin C21H16N4O8S2 2.0 9.0 516.51 2.56 172.99 8.0 4.0 False
7915 Isatoic anhydride C8H5NO3 1.0 3.0 163.13 0.48 63.07 0.0 4.0 True
7916 Domiphen C22H40NO 0.0 1.0 334.57 6.06 9.23 15.0 5.0 False
7917 Levoleucovorin C20H23N7O7 7.0 9.0 473.45 -0.73 219.84 10.0 4.0 False
7918 Hydroxyethyl cellulose C36H70O19 8.0 19.0 806.94 -2.16 263.37 28.0 5.0 False
7919 Normethadone C20H25NO 0.0 2.0 295.43 3.9 20.31 7.0 4.0 True
7920 Oxilofrine C10H15NO2 3.0 3.0 181.24 1.03 52.49 3.0 5.0 True
7921 Lifitegrast C29H24Cl2N2O7S 2.0 6.0 615.49 4.77 133.99 7.0 4.0 False
7922 Velpatasvir C49H54N8O8 4.0 10.0 883.02 7.73 193.1 11.0 4.0 False
7923 Rupatadine C26H26ClN3 0.0 3.0 415.97 5.63 29.02 2.0 5.0 False
7924 Pirarubicin C32H37NO12 5.0 13.0 627.64 1.55 204.3 7.0 4.0 False
7925 Aclarubicin C42H53NO15 4.0 16.0 811.88 3.16 217.05 9.0 4.0 False
7926 Zorubicin C34H35N3O10 6.0 12.0 645.67 2.25 210.23 6.0 4.0 False
7927 Gestrinone C21H24O2 1.0 2.0 308.42 3.72 37.3 1.0 3.0 True
7928 Neridronic Acid C6H17NO7P2 6.0 4.0 277.15 -0.49 161.31 7.0 5.0 False
7929 Dehydrocholic acid C24H34O5 1.0 4.0 402.53 4.07 88.51 4.0 4.0 True
7930 Candoxatrilat C20H33NO7 3.0 5.0 399.48 2.06 122.16 11.0 4.0 False
7931 Perflenapent C5F12 0.0 0.0 288.03 4.02 0.0 2.0 5.0 True
7932 Depreotide C65H96N16O12S2 17.0 18.0 1357.72 -1.35 465.4 34.0 4.0 False
7933 Laropiprant C21H19ClFNO4S 1.0 4.0 435.9 4.39 76.37 5.0 4.0 True
7934 Opicapone C15H10Cl2N4O6 2.0 8.0 413.17 3.28 149.46 3.0 5.0 False
7935 Isavuconazole C22H17F2N5OS 1.0 7.0 437.48 4.24 87.62 6.0 5.0 True
7936 Nomegestrol C21H28O3 1.0 3.0 328.45 3.61 54.37 1.0 4.0 True
7937 Delamanid C25H25F3N4O6 0.0 9.0 534.49 4.97 101.12 8.0 5.0 False
7938 Artenimol C15H24O5 1.0 5.0 284.35 2.19 57.15 0.0 5.0 True
7939 Amifampridine C5H7N3 2.0 3.0 109.13 0.25 64.93 0.0 5.0 True
7940 Vinflunine C45H54F2N4O8 2.0 11.0 816.94 5.08 133.87 7.0 4.0 False
7941 Pitolisant C17H26ClNO 0.0 2.0 295.85 4.17 12.47 8.0 5.0 True
7942 Tafamidis C14H7Cl2NO3 1.0 3.0 308.12 4.5 63.33 2.0 4.0 True
7943 PF-4191834 C22H23N3O2S 1.0 5.0 393.51 3.77 70.14 5.0 5.0 True
7944 Incyclinide C19H17NO7 5.0 7.0 371.35 0.58 158.15 1.0 4.0 False
7945 Afuresertib C18H17Cl2FN4OS 2.0 5.0 427.33 3.89 72.94 6.0 4.0 True
7946 Lersivirine C17H18N4O2 1.0 6.0 310.36 2.54 94.86 6.0 5.0 True
7947 HT-0712 C25H31NO3 1.0 3.0 393.53 4.79 47.56 6.0 4.0 True
7948 Dactolisib C30H23N5O 0.0 6.0 469.55 5.89 76.5 3.0 4.0 False
7949 Tucatinib C26H24N8O2 2.0 10.0 480.53 5.09 110.85 5.0 5.0 False
7950 T-2000 C20H20N2O5 0.0 5.0 368.39 1.97 76.15 6.0 4.0 True
7951 Evacetrapib C31H36F6N6O2 1.0 7.0 638.66 7.1 87.38 7.0 5.0 False
7952 Rebamipide C19H15ClN2O4 3.0 3.0 370.79 2.61 99.26 5.0 4.0 True
7953 QAV-680 C18H18N2O4S 1.0 5.0 358.42 2.42 89.26 5.0 4.0 True
7954 Indium In 0.0 0.0 114.82 -0.38 0.0 0.0 13.0 True
7955 Latanoprostene bunod C27H41NO8 3.0 8.0 507.62 3.77 139.36 18.0 4.0 False
7956 Rabusertib C18H22BrN5O3 3.0 6.0 436.31 2.87 97.4 5.0 4.0 True
7957 Pictilisib C23H27N7O3S2 1.0 9.0 513.65 2.15 107.55 5.0 4.0 False
7958 Psilocybin C12H17N2O4P 3.0 3.0 284.25 1.74 85.79 5.0 5.0 True
7959 BMS-690514 C19H24N6O2 3.0 8.0 368.44 1.38 100.94 5.0 5.0 True
7960 Buparlisib C18H21F3N6O2 1.0 8.0 410.4 1.81 89.63 3.0 5.0 True
7961 2'-cyano-2'-deoxy-1-(beta-D-arabinofuranosyl)cytosine C10H12N4O4 3.0 8.0 252.23 -1.78 134.39 2.0 4.0 True
7962 Ortataxel C44H57NO17 3.0 17.0 871.93 3.66 245.82 10.0 4.0 False
7963 SP-8203 C28H34N6O5 3.0 8.0 534.62 1.39 142.06 13.0 4.0 False
7964 AZD-4877 C28H33N5O2S 1.0 7.0 503.67 4.71 94.11 9.0 4.0 False
7965 Curcumin C21H20O6 2.0 6.0 368.39 3.37 93.06 8.0 4.0 True
7966 Pyridoxamine C8H12N2O2 3.0 4.0 168.2 0.05 79.37 2.0 5.0 True
7967 Equol C15H14O3 2.0 3.0 242.27 2.82 49.69 1.0 5.0 True
7968 Mosapride C21H25ClFN3O3 2.0 5.0 421.9 3.09 76.82 7.0 4.0 True
7969 Galidesivir C11H15N5O3 6.0 7.0 265.27 -1.73 140.31 2.0 5.0 False
7970 Triheptanoin C24H44O6 0.0 6.0 428.61 5.9 78.9 20.0 4.0 False
7971 Treosulfan C6H14O8S2 2.0 8.0 278.3 -2.34 127.2 7.0 4.0 True
7972 Fruquintinib C21H19N3O5 1.0 7.0 393.4 3.85 95.71 5.0 4.0 True
7973 Tofimilast C18H21N5S 0.0 6.0 339.47 4.1 48.53 3.0 5.0 True
7974 Daprodustat C19H27N3O6 2.0 5.0 393.44 1.26 124.09 5.0 4.0 True
7975 PF-06282999 C13H12ClN3O3S 2.0 5.0 325.78 1.72 90.11 4.0 3.0 True
7976 Eprenetapopt C10H17NO3 1.0 4.0 199.25 -0.34 49.77 3.0 5.0 True
7977 Iferanserin C23H28N2O 1.0 2.0 348.49 4.76 32.34 6.0 4.0 True
7978 E-6201 C21H27NO6 4.0 7.0 389.45 2.27 116.09 2.0 4.0 True
7979 2-chloroethyl-3-sarcosinamide-1-nitrosourea C6H11ClN4O3 1.0 4.0 222.63 -0.25 96.07 5.0 4.0 True
7980 Selumetinib C17H15BrClFN4O3 3.0 6.0 457.69 3.53 88.41 6.0 4.0 True
7981 Naldemedine C32H34N4O6 4.0 9.0 570.65 3.48 141.18 6.0 4.0 False
7982 Pavinetant C26H25N3O3S 2.0 4.0 459.57 5.15 88.16 7.0 4.0 False
7983 Voclosporin C63H111N11O12 5.0 12.0 1214.65 3.44 278.8 16.0 4.0 False
7984 Ilorasertib C25H21FN6O2S 4.0 7.0 488.55 5.18 118.09 6.0 4.0 False
7985 Carnosine C9H14N4O3 4.0 4.0 226.24 -1.13 121.1 6.0 4.0 True
7986 Racecadotril C21H23NO4S 1.0 5.0 385.49 2.98 72.47 9.0 4.0 True
7987 Pacritinib C28H32N4O3 1.0 7.0 472.59 4.96 68.74 4.0 5.0 True
7988 Ipragliflozin C21H21FO5S 4.0 6.0 404.46 2.15 90.15 4.0 5.0 True
7989 Tropisetron C17H20N2O2 1.0 3.0 284.36 2.95 45.33 2.0 4.0 True
7990 Setmelanotide C49H68N18O9S2 15.0 14.0 1117.33 -3.18 449.16 18.0 4.0 False
7991 Amenamevir C24H26N4O5S 1.0 7.0 482.56 3.15 122.47 6.0 4.0 True
7992 Antineoplaston A10 C13H14N2O3 2.0 3.0 246.27 0.15 75.27 3.0 4.0 True
7993 Acalabrutinib C26H23N7O2 2.0 7.0 465.52 3.31 118.51 4.0 3.0 True
7994 Adomeglivant C32H36F3NO4 2.0 3.0 555.64 7.94 75.63 10.0 4.0 False
7995 Iomeprol C17H22I3N3O8 7.0 8.0 777.09 -1.38 179.66 10.0 4.0 False
7996 Raxatrigine C18H19FN2O2 2.0 3.0 314.36 2.68 64.35 5.0 4.0 True
7997 Peficitinib C18H22N4O2 4.0 4.0 326.4 2.01 104.03 3.0 4.0 True
7998 Acetyl hexapeptide-3 C35H62N14O11S 16.0 13.0 887.03 -4.34 442.11 33.0 4.0 False
7999 Trigonellamide C7H9N2O 1.0 1.0 137.16 -0.39 46.97 1.0 5.0 True
8000 Navarixin C22H25N3O5 3.0 7.0 411.46 3.29 111.88 8.0 4.0 True
8001 Tezacaftor C26H27F3N2O6 4.0 7.0 520.5 3.4 113.18 8.0 4.0 False
8002 Ruzasvir C49H55FN10O7S 4.0 12.0 947.11 8.59 201.69 12.0 4.0 False
8003 Misonidazole C7H11N3O4 1.0 6.0 201.18 -0.2 90.42 5.0 5.0 True
8004 Epacadostat C11H13BrFN7O4S 5.0 8.0 438.24 0.42 167.76 7.0 4.0 False
8005 Encorafenib C22H27ClFN7O4S 3.0 9.0 540.02 3.91 140.13 9.0 4.0 False
8006 UK-390957 C16H20N2O3S2 1.0 5.0 352.48 2.91 72.63 6.0 4.0 True
8007 Angiotensin 1-7 C41H62N12O11 13.0 12.0 899.02 -1.83 377.24 25.0 4.0 False
8008 Mitoglitazone C19H18N2O4S 1.0 6.0 370.43 2.8 85.36 7.0 4.0 True
8009 Dutogliptin C10H20BN3O3 4.0 5.0 241.1 -2.06 84.83 4.0 4.0 True
8010 Bombesin C71H110N24O18S 23.0 21.0 1619.88 -6.8 686.13 51.0 4.0 False
8011 Latrepirdine C21H25N3 0.0 3.0 319.45 3.88 21.06 3.0 5.0 True
8012 Encenicline C16H17ClN2OS 1.0 3.0 320.85 3.38 32.34 2.0 4.0 True
8013 GSK-2330672 C28H38N2O7S 4.0 7.0 546.69 3.91 142.03 13.0 4.0 False
8014 Ribociclib C23H30N8O 2.0 8.0 434.55 2.8 91.21 5.0 4.0 True
8015 Lasmiditan C19H18F3N3O2 1.0 4.0 377.37 3.28 62.3 4.0 4.0 True
8016 Fedovapagon C27H34N4O3 1.0 3.0 462.59 3.74 72.96 4.0 4.0 True
8017 Galactose C6H12O6 5.0 6.0 180.16 -3.38 118.22 5.0 4.0 True
8018 PF-00489791 C20H28N8O4S 2.0 11.0 476.56 1.46 144.23 10.0 4.0 False
8019 Icotinib C22H21N3O4 1.0 7.0 391.43 3.16 74.73 2.0 4.0 True
8020 Rilmenidine C10H16N2O 1.0 3.0 180.25 1.15 33.62 3.0 5.0 True
8021 Vonoprazan C17H16FN3O2S 1.0 5.0 345.4 2.65 63.99 5.0 4.0 True
8022 MK-1775 C27H32N8O2 2.0 10.0 500.61 2.89 104.34 7.0 4.0 False
8023 Famitinib C23H27FN4O2 2.0 3.0 410.49 3.3 68.44 6.0 4.0 True
8024 Ebastine C32H39NO2 0.0 3.0 469.67 7.22 29.54 9.0 4.0 False
8025 Ipatasertib C24H32ClN5O2 2.0 6.0 458.01 3.1 81.59 6.0 4.0 True
8026 Epetraborole C11H16BNO4 3.0 5.0 237.06 -0.83 84.94 5.0 5.0 True
8027 Otenabant C25H25Cl2N7O 2.0 7.0 510.43 4.22 101.96 6.0 5.0 False
8028 Barasertib C26H31FN7O6P 5.0 9.0 587.55 3.62 174.82 15.0 4.0 False
8029 Benfotiamine C19H23N4O6PS 3.0 8.0 466.46 2.63 155.94 10.0 4.0 False
8030 (R)-Praziquantel C19H24N2O2 0.0 2.0 312.41 2.53 40.62 1.0 4.0 True
8031 Clobetasol C22H28ClFO4 2.0 4.0 410.91 3.14 74.6 2.0 4.0 True
8032 Cabotegravir C19H17F2N3O5 2.0 6.0 405.36 0.96 100.87 3.0 4.0 True
8033 Bryostatin 1 C47H68O17 4.0 17.0 905.04 4.28 240.11 9.0 4.0 False
8034 Rifamycin C37H47NO12 6.0 12.0 697.78 4.75 201.31 2.0 4.0 False
8035 Tetrahydrocannabivarin C19H26O2 1.0 2.0 286.42 4.96 29.46 2.0 5.0 True
8036 Istradefylline C20H24N4O4 0.0 8.0 384.44 2.12 80.28 6.0 4.0 True
8037 Cenicriviroc C41H52N4O4S 1.0 7.0 696.96 8.74 85.69 17.0 4.0 False
8038 Pevonedistat C21H25N5O4S 3.0 8.0 443.53 2.06 132.36 6.0 4.0 True
8039 Talazoparib C19H14F2N6O 2.0 6.0 380.36 2.63 88.49 2.0 4.0 True
8040 Tenapanor C50H66Cl4N8O10S2 6.0 12.0 1145.07 6.16 218.0 29.0 4.0 False
8041 Marizomib C15H20ClNO4 2.0 4.0 313.78 1.13 75.63 4.0 4.0 True
8042 Momelotinib C23H22N6O2 2.0 7.0 414.47 2.98 103.17 6.0 5.0 True
8043 Spebrutinib C22H22FN5O3 3.0 7.0 423.45 4.25 97.4 10.0 4.0 False
8044 PF-04991532 C18H19F3N4O3 2.0 5.0 396.37 3.76 97.11 6.0 4.0 True
8045 AZD-1305 C22H31FN4O4 1.0 7.0 434.51 1.99 87.06 7.0 4.0 True
8046 Zytron C10H14Cl2NO2PS 1.0 3.0 314.17 4.24 30.49 5.0 4.0 True
8047 Funapide C22H14F3NO5 0.0 5.0 429.35 4.25 61.14 2.0 4.0 True
8048 Talinolol C20H33N3O3 4.0 4.0 363.5 3.27 82.62 7.0 4.0 True
8049 Pilaralisib C25H25ClN6O4S 4.0 8.0 541.03 4.51 148.33 8.0 4.0 False
8050 BMS-903452 C21H19Cl2FN4O4S 0.0 8.0 513.38 3.52 94.39 5.0 4.0 False
8051 Pazufloxacin C16H15FN2O4 2.0 5.0 318.3 1.74 94.55 2.0 4.0 True
8052 PF-03758309 C25H30N8OS 3.0 7.0 490.64 4.53 102.07 6.0 4.0 True
8053 Danusertib C26H30N6O3 2.0 6.0 474.57 2.64 93.8 6.0 4.0 True
8054 Danoprevir C35H46FN5O9S 3.0 9.0 731.84 3.14 180.52 5.0 4.0 False
8055 Allicin C6H10OS2 0.0 2.0 162.28 1.76 17.07 5.0 4.0 True
8056 Tosedostat C21H30N2O6 4.0 6.0 406.48 1.86 124.96 9.0 4.0 True
8057 Birinapant C42H56F2N8O6 8.0 8.0 806.96 2.61 194.92 15.0 4.0 False
8058 Imidapril C20H27N3O6 2.0 6.0 405.45 0.88 116.25 9.0 4.0 True
8059 NRX-1074 C25H37N5O6 5.0 7.0 503.6 -1.36 179.29 9.0 4.0 False
8060 Anisodamine C17H23NO4 2.0 5.0 305.37 0.9 70.0 4.0 4.0 True
8061 Pefcalcitol C26H34F5NO4 3.0 4.0 519.55 4.77 78.79 7.0 4.0 False
8062 Ralimetinib C24H29FN6 2.0 5.0 420.54 5.55 85.41 3.0 5.0 False
8063 Hyodeoxycholic Acid C24H40O4 3.0 3.0 392.58 4.48 77.76 4.0 5.0 True
8064 Radafaxine C13H18ClNO2 2.0 3.0 255.75 2.27 41.49 1.0 5.0 True
8065 Capmatinib C23H17FN6O 1.0 6.0 412.43 3.43 85.07 4.0 4.0 True
8066 Mirodenafil C26H37N5O5S 2.0 8.0 531.68 2.45 120.76 11.0 4.0 False
8067 Niraparib C19H20N4O 2.0 4.0 320.4 2.59 72.94 3.0 4.0 True
8068 Berzosertib C24H25N5O3S 2.0 8.0 463.56 3.95 124.0 7.0 4.0 True
8069 GSK-2636771 C22H22F3N3O3 1.0 5.0 433.43 4.26 67.59 4.0 5.0 True
8070 Fostemsavir C25H26N7O8P 2.0 11.0 583.5 1.17 182.21 8.0 4.0 False
8071 Aceneuramic acid C11H19NO9 7.0 8.0 309.27 -4.03 184.62 9.0 4.0 False
8072 Tanzisertib C21H23F3N6O2 3.0 8.0 448.45 3.66 97.12 5.0 5.0 True
8073 Bictegravir C21H18F3N3O5 2.0 6.0 449.39 1.63 100.87 3.0 4.0 True
8074 Tivozanib C22H19ClN4O5 2.0 7.0 454.87 5.64 107.74 6.0 4.0 False
8075 Rapastinel C18H31N5O6 5.0 7.0 413.48 -2.97 179.29 7.0 4.0 False
8076 AZD-5672 C32H38F2N2O5S2 0.0 6.0 632.8 4.85 91.83 11.0 4.0 False
8077 Saracatinib C27H32ClN5O5 1.0 10.0 542.04 3.94 90.44 8.0 5.0 False
8078 VTP-194204 C24H32O2 1.0 1.0 352.52 5.9 37.3 4.0 5.0 False
8079 Dexmecamylamine C11H21N 1.0 1.0 167.3 2.42 12.03 1.0 5.0 True
8080 Faldaprevir C40H49BrN6O9S 4.0 11.0 869.84 6.3 198.38 13.0 4.0 False
8081 Artefenomel C28H39NO5 0.0 6.0 469.62 4.88 49.39 5.0 5.0 True
8082 Etarfolatide C29H34N10O11S 11.0 14.0 730.72 -2.86 337.88 19.0 4.0 False
8083 Arhalofenate C19H17ClF3NO4 1.0 4.0 415.8 4.16 64.63 7.0 4.0 True
8084 Talaporfin C38H41N5O9 7.0 7.0 711.77 5.95 235.66 12.0 4.0 False
8085 Mipsagargin C66H100N6O27 13.0 23.0 1409.54 2.35 529.98 46.0 4.0 False
8086 PF-03882845 C24H22ClN3O2 1.0 4.0 419.91 5.26 76.69 3.0 4.0 False
8087 Tilarginine C7H16N4O2 5.0 3.0 188.23 -1.08 111.23 5.0 4.0 True
8088 Omecamtiv Mecarbil C20H24FN5O3 2.0 5.0 401.44 3.06 86.8 4.0 4.0 True
8089 Baricitinib C16H17N7O2S 1.0 7.0 371.43 1.1 120.56 5.0 4.0 True
8090 Retosiban C27H34N4O5 1.0 6.0 494.59 2.04 104.98 6.0 4.0 True
8091 ASP-4058 C19H12F6N4O2 1.0 5.0 442.32 5.63 76.83 4.0 5.0 False
8092 Nifurtimox C10H13N3O5S 0.0 7.0 287.3 0.64 106.02 3.0 4.0 True
8093 Danegaptide C14H17N3O4 3.0 4.0 291.31 -0.57 112.73 4.0 4.0 True
8094 TMC-647055 C32H38N4O6S 1.0 7.0 606.75 4.16 110.18 2.0 4.0 False
8095 Esketamine C13H16ClNO 1.0 2.0 237.73 2.9 29.1 2.0 5.0 True
8096 Tofogliflozin C22H26O6 4.0 6.0 386.44 1.0 99.38 4.0 5.0 True
8097 Mirogabalin C12H19NO2 2.0 2.0 209.29 1.78 63.32 4.0 5.0 True
8098 Ertugliflozin C22H25ClO7 4.0 7.0 436.89 1.36 108.61 6.0 5.0 True
8099 Neratinib C30H29ClN6O3 2.0 8.0 557.05 5.93 112.4 11.0 4.0 False
8100 Ruboxistaurin C28H28N4O3 1.0 6.0 468.56 3.51 68.5 2.0 4.0 True
8101 Mocetinostat C23H20N6O 3.0 6.0 396.45 3.99 105.82 6.0 4.0 True
8102 Dinitrochlorobenzene C6H3ClN2O4 0.0 4.0 202.55 2.16 86.28 2.0 4.0 True
8103 Crenolanib C26H29N5O2 1.0 7.0 443.55 3.92 78.43 5.0 5.0 True
8104 Basimglurant C18H13ClFN3 0.0 3.0 325.77 4.08 30.71 1.0 4.0 True
8105 Indium In-111 pentetreotide C62H80InN12O19S2 13.0 24.0 1472.43 -1.42 530.22 32.0 5.0 False
8106 Sapanisertib C15H15N7O 2.0 8.0 309.33 2.38 121.67 2.0 5.0 True
8107 Osilodrostat C13H10FN3 0.0 3.0 227.24 2.43 41.61 1.0 5.0 True
8108 Revamilast C18H9Cl2F2N3O4 1.0 5.0 440.19 4.77 91.3 4.0 4.0 True
8109 PZ-128 C55H99N13O9 14.0 12.0 1086.48 2.17 380.96 45.0 4.0 False
8110 Entinostat C21H20N4O3 3.0 5.0 376.42 3.34 106.34 6.0 4.0 True
8111 PF-04958242 C18H20N2O4S2 1.0 6.0 392.5 2.76 88.42 6.0 4.0 True
8112 Pritelivir C18H18N4O3S2 1.0 6.0 402.5 2.37 106.25 5.0 4.0 True
8113 Lucitanib C26H25N3O4 2.0 6.0 443.5 4.42 95.7 7.0 4.0 True
8114 Creatinine C4H7N3O 2.0 2.0 113.12 -1.02 56.19 0.0 4.0 True
8115 Cadazolid C29H29F2N3O8 3.0 9.0 585.56 3.04 141.77 8.0 4.0 False
8116 Mannose 6-phosphate C6H13O9P 6.0 7.0 260.14 -3.26 164.75 7.0 5.0 False
8117 Bafetinib C30H31F3N8O 2.0 8.0 576.63 5.39 99.17 8.0 4.0 False
8118 Tegobuvir C25H14F7N5 0.0 5.0 517.41 6.73 56.49 4.0 5.0 False
8119 Relugolix C29H27F2N7O5S 2.0 11.0 623.64 3.75 132.61 9.0 4.0 False
8120 Revefenacin C35H43N5O4 2.0 6.0 597.76 4.84 108.21 10.0 4.0 False
8121 Leukotriene D4 C25H40N2O6S 5.0 6.0 496.67 3.43 149.95 20.0 4.0 False
8122 Brexanolone C21H34O2 1.0 2.0 318.5 4.6 37.3 1.0 5.0 True
8123 Aramchol C44H79NO5 4.0 4.0 702.12 10.61 106.86 23.0 4.0 False
8124 Litronesib C23H37N5O4S2 3.0 7.0 511.71 2.42 119.97 8.0 4.0 False
8125 Alvelestat C25H22F3N5O4S 1.0 8.0 545.54 3.29 115.95 6.0 4.0 False
8126 Preladenant C25H29N9O3 1.0 12.0 503.57 2.16 125.0 9.0 5.0 False
8127 Brivanib alaninate C22H24FN5O4 2.0 8.0 441.46 3.42 116.76 7.0 4.0 True
8128 JNJ-39393406 C19H18F2N6O3 1.0 8.0 416.39 2.88 94.4 6.0 4.0 True
8129 Etiracetam C8H14N2O2 1.0 2.0 170.21 -0.13 63.4 3.0 5.0 True
8130 Valspodar C63H111N11O12 4.0 12.0 1214.65 3.72 275.64 15.0 4.0 False
8131 RG-4733 C22H20F5N3O3 3.0 3.0 469.41 3.8 87.3 5.0 4.0 True
8132 PF-00610355 C34H39N3O6S 6.0 7.0 617.77 4.64 147.99 13.0 4.0 False
8133 ZD-6126 C20H24NO8P 3.0 6.0 437.39 2.97 123.55 6.0 5.0 True
8134 Verinurad C20H16N2O2S 1.0 4.0 348.43 4.73 73.98 4.0 5.0 True
8135 Crocin C44H64O24 14.0 24.0 976.97 -5.23 391.2 18.0 4.0 False
8136 3,3'-diindolylmethane C17H14N2 2.0 0.0 246.31 4.24 31.58 2.0 5.0 True
8137 Alanyl glutamine C8H15N3O4 4.0 4.0 217.22 -1.83 135.51 6.0 4.0 True
8138 Basmisanil C21H20FN3O5S 0.0 7.0 445.47 2.63 102.6 5.0 4.0 True
8139 Filibuvir C29H37N5O3 1.0 8.0 503.65 5.12 102.5 8.0 4.0 False
8140 Dusquetide C25H47N9O5 8.0 7.0 553.71 -1.77 238.62 15.0 4.0 False
8141 Acridine Carboxamide C18H19N3O 1.0 3.0 293.37 2.68 45.23 4.0 4.0 True
8142 AUY922 C27H33N3O5 3.0 7.0 479.58 4.3 108.06 6.0 4.0 True
8143 BPC-157 C62H98N16O22 16.0 20.0 1419.56 -6.21 573.48 39.0 4.0 False
8144 SB-705498 C17H16BrF3N4O 2.0 3.0 429.24 4.26 57.26 3.0 4.0 True
8145 Anlotinib C23H22FN3O3 2.0 5.0 407.45 4.83 82.39 6.0 5.0 True
8146 Infigratinib C26H31Cl2N7O3 2.0 8.0 560.49 5.35 95.09 8.0 4.0 False
8147 Laninamivir octanoate C21H36N4O8 6.0 8.0 472.54 -0.01 193.29 14.0 4.0 False
8148 Lanicemine C13H14N2 1.0 2.0 198.27 2.32 38.91 3.0 5.0 True
8149 Cilengitide C27H40N8O7 8.0 7.0 588.67 -1.97 235.91 9.0 4.0 False
8150 Fimepinostat C23H24N8O4S 2.0 12.0 508.56 2.14 138.72 7.0 4.0 False
8151 Prulifloxacin C21H20FN3O6S 1.0 9.0 461.47 2.64 109.13 4.0 4.0 True
8152 Avagacestat C20H17ClF4N4O4S 1.0 6.0 520.89 3.92 119.39 9.0 4.0 False
8153 Efatutazone C27H26N4O4S 2.0 8.0 502.6 5.04 108.47 7.0 4.0 False
8154 Gedatolisib C32H41N9O4 2.0 10.0 615.74 3.02 128.29 7.0 4.0 False
8155 2,4-thiazolidinedione C3H3NO2S 1.0 3.0 117.13 -0.03 46.17 0.0 4.0 True
8156 MK-8776 C15H18BrN7 2.0 7.0 376.26 1.94 86.06 2.0 5.0 True
8157 OC-459 C21H17FN2O2 1.0 3.0 348.38 4.31 55.12 4.0 5.0 True
8158 Apalutamide C21H15F4N5O2S 1.0 5.0 477.44 3.53 89.33 3.0 3.0 True
8159 Gisadenafil C23H33N7O5S 1.0 10.0 519.63 1.12 135.54 10.0 4.0 False
8160 GW842166 C18H17Cl2F3N4O2 2.0 5.0 449.26 4.7 76.14 5.0 4.0 True
8161 Flumatinib C29H29F3N8O 2.0 8.0 562.6 5.0 99.17 7.0 4.0 False
8162 Sutezolid C16H20FN3O3S 1.0 5.0 353.42 1.84 61.88 4.0 4.0 True
8163 Acyline C80H102ClN15O14 14.0 16.0 1533.24 3.4 428.65 40.0 4.0 False
8164 Rociletinib C27H28F3N7O3 3.0 8.0 555.56 4.78 111.72 8.0 4.0 False
8165 Varespladib C21H20N2O5 2.0 5.0 380.4 2.38 111.62 8.0 4.0 True
8166 MK-0249 C23H24F3N3O2 0.0 5.0 431.46 4.58 47.36 6.0 4.0 True
8167 Galunisertib C22H19N5O 1.0 5.0 369.43 3.51 86.69 3.0 5.0 True
8168 Lanopepden C22H34FN7O4 3.0 9.0 479.56 0.93 123.16 9.0 4.0 True
8169 LY-2090314 C28H25FN6O3 1.0 6.0 512.55 3.42 91.95 2.0 4.0 False
8170 Valbenazine C24H38N2O4 1.0 6.0 418.58 3.56 74.02 7.0 4.0 True
8171 Indium In-111 In 0.0 0.0 110.91 -0.38 0.0 0.0 13.0 True
8172 Vatiquinone C29H44O3 1.0 3.0 440.67 7.52 54.37 12.0 4.0 False
8173 Guadecitabine C18H24N9O10P 6.0 17.0 557.42 -2.63 278.07 8.0 4.0 False
8174 6-O-benzylguanine C12H11N5O 2.0 5.0 241.25 1.51 89.71 3.0 5.0 True
8175 Lesogaberan C3H9FNO2P 2.0 2.0 141.08 -0.25 63.32 3.0 5.0 True
8176 Deflazacort C25H31NO6 1.0 7.0 441.52 2.56 102.26 3.0 4.0 True
8177 Danirixin C19H21ClFN3O4S 4.0 5.0 441.91 3.66 107.53 4.0 4.0 True
8178 Decoglurant C21H11F6N5 1.0 5.0 447.34 4.81 69.1 1.0 4.0 True
8179 Safingol C18H39NO2 3.0 3.0 301.51 4.15 66.48 16.0 5.0 False
8180 Vistusertib C25H30N6O3 1.0 8.0 462.55 2.5 92.71 4.0 4.0 True
8181 Lodenafil carbonate C47H62N12O11S2 2.0 19.0 1035.22 3.13 262.37 20.0 4.0 False
8182 Vaniprevir C38H55N5O9S 3.0 9.0 757.95 3.9 180.52 6.0 4.0 False
8183 Abametapir C12H12N2 0.0 2.0 184.24 2.76 25.78 1.0 5.0 True
8184 Riboprine C15H21N5O4 4.0 9.0 335.36 -0.18 125.55 5.0 5.0 True
8185 Epelsiban C30H38N4O4 1.0 5.0 518.66 2.76 91.84 6.0 4.0 False
8186 Flomoxef C15H18F2N6O7S2 3.0 12.0 496.47 -1.29 169.0 11.0 4.0 False
8187 Bempedoic acid C19H36O5 3.0 3.0 344.49 4.47 94.83 14.0 5.0 False
8188 Kynurenic Acid C10H7NO3 2.0 2.0 189.17 1.23 70.16 1.0 4.0 True
8189 Difelikefalin C36H53N7O6 7.0 8.0 679.86 0.83 222.97 18.0 4.0 False
8190 Henagliflozin C22H24ClFO7 4.0 7.0 454.88 1.5 108.61 6.0 5.0 True
8191 Triapine C7H9N5S 3.0 4.0 195.25 -0.17 89.32 2.0 4.0 True
8192 Tasisulam C11H6BrCl2NO3S2 1.0 4.0 415.12 3.94 63.24 3.0 4.0 True
8193 Selinexor C17H11F6N7O 2.0 7.0 443.31 3.39 97.62 5.0 4.0 True
8194 Delafloxacin C18H12ClF3N4O4 3.0 7.0 440.77 1.92 121.68 3.0 4.0 True
8195 Ingavirin C10H15N3O3 3.0 3.0 225.25 0.32 95.08 7.0 4.0 True
8196 AZD-1981 C19H17ClN2O3S 2.0 4.0 388.88 4.8 71.33 5.0 4.0 True
8197 Pridopidine C15H23NO2S 0.0 3.0 281.42 2.68 37.38 4.0 4.0 True
8198 Lapachone C15H14O3 0.0 3.0 242.27 2.75 43.37 0.0 4.0 True
8199 Vestipitant C23H24F7N3O 1.0 2.0 491.45 5.93 35.58 3.0 4.0 False
8200 Teneligliptin C22H30N6OS 1.0 7.0 426.59 1.57 56.64 4.0 4.0 True
8201 Lemborexant C22H20F2N4O2 1.0 5.0 410.42 3.74 77.0 6.0 4.0 True
8202 Duvelisib C22H17ClN6O 2.0 6.0 416.87 4.48 88.49 4.0 4.0 True
8203 PF-04447943 C20H25N7O2 1.0 8.0 395.47 1.5 101.82 4.0 4.0 True
8204 Lomibuvir C25H35NO4S 2.0 4.0 445.63 5.31 77.84 4.0 3.0 False
8205 Delanzomib C21H28BN3O5 5.0 6.0 413.28 0.77 131.78 9.0 4.0 True
8206 Idalopirdine C20H19F5N2O 2.0 2.0 398.38 4.92 37.05 9.0 5.0 True
8207 Brivanib C19H19FN4O3 2.0 6.0 370.38 3.52 84.67 5.0 5.0 True
8208 Carboxyamidotriazole C17H12Cl3N5O2 2.0 6.0 424.68 3.2 116.89 5.0 4.0 True
8209 AZD-1236 C15H19ClN4O5S 2.0 6.0 402.86 0.51 117.7 5.0 4.0 True
8210 GSK-1059615 C18H11N3O2S 1.0 5.0 333.37 3.62 71.95 2.0 4.0 True
8211 Dacomitinib C24H25ClFN5O2 2.0 6.0 469.95 5.16 79.38 7.0 4.0 False
8212 Ilaprazole C19H18N4O2S 1.0 5.0 366.45 3.37 72.8 5.0 4.0 True
8213 SJG-136 C31H32N4O6 0.0 8.0 556.62 4.52 102.26 8.0 4.0 False
8214 BMS-986094 C30H39N6O9P 4.0 14.0 658.65 3.35 202.4 11.0 4.0 False
8215 Binimetinib C17H15BrF2N4O3 3.0 6.0 441.23 3.01 88.41 6.0 4.0 True
8216 MK-7145 C26H30N2O6 2.0 8.0 466.53 2.03 99.54 6.0 4.0 True
8217 Uprosertib C18H16Cl2F2N4O2 2.0 5.0 429.25 3.56 86.08 6.0 4.0 True
8218 Burixafor C27H51N8O3P 6.0 9.0 566.73 2.48 151.9 14.0 5.0 False
8219 Vilaprisan C27H29F5O4S 1.0 4.0 544.58 5.92 71.44 3.0 4.0 False
8220 Tesevatinib C24H25Cl2FN4O2 1.0 6.0 491.39 5.79 59.51 6.0 5.0 False
8221 PF-04691502 C22H27N5O4 2.0 9.0 425.49 2.25 125.38 6.0 5.0 True
8222 TAK-448 C58H80N16O14 18.0 15.0 1225.38 -3.2 475.71 30.0 3.0 False
8223 Golvatinib C33H37F2N7O4 3.0 7.0 633.7 4.75 119.14 8.0 4.0 False
8224 Glasdegib C21H22N6O 3.0 4.0 374.45 3.39 96.84 3.0 4.0 True
8225 Elagolix C32H30F5N3O5 2.0 7.0 631.6 5.54 102.56 12.0 4.0 False
8226 Elamipretide C32H49N9O5 10.0 8.0 639.8 -0.55 264.56 19.0 4.0 False
8227 GDC-0623 C16H14FIN4O3 3.0 6.0 456.22 2.48 87.89 6.0 4.0 True
8228 Letaxaban C22H26ClN3O5S 2.0 5.0 479.99 2.03 107.02 5.0 4.0 True
8229 Dapaconazole C19H15Cl2F3N2O 0.0 3.0 415.24 6.17 27.05 6.0 5.0 False
8230 Entrectinib C31H34F2N6O2 3.0 6.0 560.65 5.03 85.52 7.0 4.0 False
8231 GSK-2018682 C22H21ClN4O4 1.0 7.0 440.89 5.06 103.27 8.0 5.0 False
8232 Benznidazole C12H12N4O3 1.0 5.0 260.25 1.11 90.06 5.0 4.0 True
8233 MK-0812 C24H36F3N3O2 1.0 5.0 455.57 4.05 46.62 6.0 5.0 True
8234 Oprozomib C25H32N4O7S 3.0 9.0 532.62 0.41 148.25 14.0 4.0 False
8235 Omarigliptin C17H20F2N4O3S 1.0 7.0 398.44 1.14 90.45 3.0 4.0 True
8236 PF-03463275 C19H22ClFN4O 0.0 4.0 376.86 2.66 41.37 5.0 4.0 True
8237 Diacerein C19H12O8 1.0 7.0 368.3 2.01 124.04 3.0 4.0 True
8238 Avatrombopag C29H34Cl2N6O3S2 2.0 9.0 649.67 6.58 101.9 7.0 4.0 False
8239 Thymopentin C30H49N9O9 11.0 10.0 679.78 -2.4 327.67 22.0 4.0 False
8240 Sorivudine C11H13BrN2O6 4.0 7.0 349.14 -1.49 124.78 3.0 4.0 True
8241 Vosaroxin C18H19N5O4S 2.0 9.0 401.45 0.96 109.58 5.0 4.0 True
8242 Apabetalone C20H22N2O5 2.0 6.0 370.41 2.6 93.67 6.0 4.0 True
8243 Abemaciclib C27H32F2N8 1.0 8.0 506.61 4.94 75.0 7.0 5.0 False
8244 AZD-4818 C27H32Cl2N2O7 3.0 7.0 567.47 3.8 117.56 9.0 4.0 False
8245 Briciclib C19H23O10PS 2.0 8.0 474.42 2.78 137.82 10.0 4.0 False
8246 Nirogacestat C27H41F2N5O 3.0 5.0 489.66 4.79 70.98 10.0 4.0 False
8247 Osugacestat C26H26F6N4O3 2.0 4.0 556.51 4.35 104.86 9.0 4.0 False
8248 Isoflavone C15H10O2 0.0 2.0 222.24 3.46 30.21 1.0 5.0 True
8249 Prexasertib C18H19N7O2 3.0 8.0 365.4 2.22 134.76 8.0 5.0 True
8250 GW-406381 C21H19N3O3S 0.0 6.0 393.47 3.87 73.56 5.0 4.0 True
8251 Fostamatinib C23H26FN6O9P 4.0 12.0 580.47 3.09 186.72 10.0 4.0 False
8252 Fevipiprant C19H17F3N2O4S 1.0 5.0 426.42 3.44 89.26 5.0 4.0 True
8253 PF-04457845 C23H20F3N5O2 1.0 5.0 455.44 5.39 80.24 4.0 4.0 False
8254 Axelopran C26H39N3O4 3.0 5.0 457.62 2.26 107.1 9.0 4.0 True
8255 Alpelisib C19H22F3N5O2S 2.0 5.0 441.48 3.84 101.21 4.0 4.0 True
8256 Ponesimod C23H25ClN2O4S 2.0 6.0 460.98 4.27 82.36 8.0 4.0 True
8257 Ozagrel C13H12N2O2 1.0 3.0 228.25 2.03 55.12 4.0 4.0 True
8258 Tesetaxel C46H60FN3O13 3.0 15.0 881.99 4.56 201.51 10.0 4.0 False
8259 Tecovirimat C19H15F3N2O3 1.0 3.0 376.33 2.4 66.48 2.0 4.0 True
8260 Dinaciclib C21H28N6O2 2.0 7.0 396.5 2.28 92.63 7.0 5.0 True
8261 Evatanepag C25H28N2O5S 1.0 5.0 468.58 4.23 96.8 9.0 4.0 True
8262 PF-04418948 C23H20FNO5 1.0 4.0 409.41 3.59 76.07 6.0 4.0 True
8263 Triptolide C20H24O6 1.0 6.0 360.41 1.1 84.12 1.0 4.0 True
8264 Voxilaprevir C40H52F4N6O9S 3.0 11.0 868.95 4.96 195.22 8.0 4.0 False
8265 Serdemetan C21H20N4 3.0 3.0 328.42 4.96 52.74 6.0 5.0 True
8266 Broxuridine C9H11BrN2O5 3.0 6.0 307.1 -1.06 104.55 2.0 4.0 True
8267 Chlorogenic Acid C16H18O9 6.0 8.0 354.31 -0.65 164.75 4.0 4.0 False
8268 Fluorescein lisicol C51H65N3O11S 10.0 10.0 928.16 7.49 238.14 14.0 3.0 False
8269 Atagabalin C10H19NO2 2.0 2.0 185.27 1.47 63.32 3.0 5.0 True
8270 Sarecycline C24H29N3O8 5.0 10.0 487.51 0.11 173.86 5.0 4.0 False
8271 Naquotinib C30H42N8O3 2.0 9.0 562.72 2.26 120.16 9.0 4.0 False
8272 Vedroprevir C45H60ClN7O9S 4.0 13.0 910.53 6.2 193.78 16.0 4.0 False
8273 Epicatechin C15H14O6 5.0 6.0 290.27 1.55 110.38 1.0 5.0 True
8274 2-octyl cyanoacrylate C12H19NO2 0.0 3.0 209.29 2.97 50.09 7.0 4.0 True
8275 Mapracorat C25H26F4N2O2 2.0 4.0 462.49 5.69 54.38 6.0 5.0 False
8276 Ibodutant C37H48N4O4S 3.0 6.0 644.88 5.23 99.77 11.0 4.0 False
8277 Sepetaprost C26H36F2O6 2.0 6.0 482.56 4.17 85.22 10.0 4.0 False
8278 MK-0893 C32H27Cl2N3O4 2.0 5.0 588.49 7.5 93.45 9.0 4.0 False
8279 Mericitabine C18H26FN3O6 1.0 9.0 399.42 1.22 122.74 6.0 4.0 True
8280 Atopaxar C29H38FN3O5 1.0 7.0 527.64 4.79 84.32 9.0 3.0 False
8281 Ganetespib C20H20N4O3 3.0 6.0 364.41 3.25 96.07 3.0 4.0 True
8282 Savolitinib C17H15N9 0.0 9.0 345.37 1.88 91.61 3.0 5.0 True
8283 Dasolampanel etibutil C23H32ClN5O3 2.0 7.0 461.99 4.03 102.02 8.0 4.0 True
8284 LY-3039478 C22H23F3N4O4 3.0 5.0 464.44 2.09 111.63 7.0 4.0 True
8285 Setrobuvir C25H25FN4O6S2 3.0 7.0 560.63 2.98 145.24 5.0 4.0 False
8286 Icariin C33H40O15 8.0 15.0 676.67 0.07 238.2 9.0 4.0 False
8287 BQ-123 C31H42N6O7 6.0 6.0 610.71 0.83 189.8 7.0 4.0 False
8288 MK-0767 C20H17F3N2O5 2.0 5.0 422.36 2.82 93.73 6.0 4.0 True
8289 ORM-12741 C18H23NO2 0.0 3.0 285.39 3.78 25.61 2.0 5.0 True
8290 Recoflavone C20H18O8 1.0 7.0 386.36 2.95 104.43 7.0 4.0 True
8291 JNJ-40411813 C20H25ClN2O 0.0 3.0 344.89 4.69 25.24 5.0 5.0 True
8292 RRx-001 C5H6BrN3O5 0.0 5.0 268.02 -0.53 106.59 3.0 4.0 True
8293 Pardoprunox C12H15N3O2 1.0 4.0 233.27 0.87 52.48 1.0 4.0 True
8294 Volasertib C34H50N8O3 2.0 9.0 618.83 4.27 106.17 10.0 4.0 False
8295 CERC-301 C19H23FN4O2 1.0 5.0 358.42 3.19 67.35 5.0 4.0 True
8296 BMS-777607 C25H19ClF2N4O4 2.0 7.0 512.9 5.19 108.47 7.0 4.0 False
8297 Radalbuvir C30H41NO6S 2.0 6.0 543.73 5.4 96.3 7.0 3.0 False
8298 Orteronel C18H17N3O2 2.0 4.0 307.35 2.04 67.15 2.0 4.0 True
8299 BMS-394136 C24H21Cl2FN4O 1.0 4.0 471.36 5.98 50.16 3.0 4.0 False
8300 T-900607 C14H10F5N3O4S 3.0 4.0 411.31 2.68 110.52 5.0 4.0 True
8301 Sovaprevir C43H53N5O8S 2.0 9.0 799.99 4.99 164.31 13.0 4.0 False
8302 Letermovir C29H28F4N4O4 1.0 7.0 572.56 5.71 77.84 6.0 5.0 False
8303 Vabicaserin C15H20N2 1.0 2.0 228.34 2.49 15.27 0.0 5.0 True
8304 Orantinib C18H18N2O3 3.0 2.0 310.35 3.14 82.19 4.0 4.0 True
8305 Albaconazole C20H16ClF2N5O2 1.0 7.0 431.83 3.07 85.83 5.0 5.0 True
8306 Censavudine C12H12N2O4 2.0 5.0 248.24 -0.71 84.32 2.0 3.0 True
8307 Surotomycin C77H101N17O26 22.0 24.0 1680.75 -4.93 702.02 33.0 4.0 False
8308 Enobosarm C19H14F3N3O3 2.0 5.0 389.33 3.22 106.14 5.0 4.0 True
8309 Gefarnate C27H44O2 0.0 2.0 400.65 8.42 26.3 14.0 4.0 False
8310 Ritobegron C21H27NO5 4.0 5.0 373.45 2.73 99.02 9.0 5.0 True
8311 Anecortave C21H28O4 2.0 4.0 344.45 2.73 74.6 2.0 4.0 True
8312 Vesnarinone C22H25N3O4 1.0 5.0 395.46 2.55 71.11 4.0 4.0 True
8313 Mafosfamide C9H19Cl2N2O5PS2 2.0 5.0 401.27 1.83 95.94 9.0 4.0 True
8314 ADP-597 C21H29N5O6S 1.0 10.0 479.56 2.72 132.84 7.0 4.0 True
8315 LCL-161 C26H33FN4O3S 2.0 6.0 500.64 3.85 91.4 8.0 4.0 False
8316 Oxitropium C19H26NO4 1.0 4.0 332.42 1.45 59.06 5.0 4.0 True
8317 Vanillyl alcohol C8H10O3 2.0 3.0 154.16 0.89 49.69 2.0 5.0 True
8318 TT-232 C45H58N10O9S2 12.0 13.0 947.15 -0.47 325.98 16.0 4.0 False
8319 Gadolinium Gd 0.0 0.0 157.25 0.0 0.0 0.0 13.0 True
8320 Naftopidil C24H28N2O3 1.0 5.0 392.5 3.41 45.17 7.0 5.0 True
8321 Tetrahydropalmatine C21H25NO4 0.0 5.0 355.43 3.38 40.16 4.0 5.0 True
8322 Semapimod C34H52N18O2 14.0 10.0 744.91 2.21 355.24 19.0 4.0 False
8323 Telotristat ethyl C27H26ClF3N6O3 2.0 9.0 574.99 4.99 131.17 9.0 4.0 False
8324 PF-05175157 C23H27N5O2 1.0 5.0 405.5 3.7 83.88 2.0 4.0 True
8325 Mannitol busulfan C8H18O10S2 4.0 10.0 338.36 -3.62 167.66 9.0 4.0 False
8326 L-Baclofen C10H12ClNO2 2.0 2.0 213.66 1.86 63.32 4.0 5.0 True
8327 UK-396,082 C12H21N3O2 2.0 4.0 239.32 1.28 81.14 8.0 5.0 True
8328 Abediterol C25H30F2N2O4 4.0 5.0 460.52 4.23 94.58 13.0 4.0 False
8329 Iberdomide C25H27N3O5 1.0 6.0 449.51 1.86 88.18 6.0 4.0 True
8330 Imagabalin C9H19NO2 2.0 2.0 173.26 1.61 63.32 6.0 5.0 True
8331 PF-06305591 C15H22N4O 3.0 3.0 274.37 1.98 97.79 3.0 5.0 True
8332 Vaborbactam C12H16BNO5S 3.0 5.0 297.14 0.45 95.86 5.0 4.0 True
8333 Taselisib C24H28N8O2 1.0 9.0 460.54 3.17 118.67 5.0 5.0 True
8334 Devimistat C22H28O2S2 1.0 3.0 388.6 6.26 37.3 13.0 4.0 False
8335 m-Chlorophenylpiperazine C10H13ClN2 1.0 2.0 196.68 1.75 15.27 1.0 5.0 True
8336 MK-212 C8H11ClN4 1.0 4.0 198.66 0.54 41.05 1.0 5.0 True
8337 Zuretinol acetate C22H32O2 0.0 2.0 328.5 6.08 26.3 6.0 4.0 False
8338 CE-224535 C22H29ClN4O6 3.0 9.0 480.95 0.87 135.68 8.0 4.0 True
8339 Poziotinib C23H21Cl2FN4O3 1.0 6.0 491.35 5.38 76.58 6.0 4.0 False
8340 AZD-9164 C29H38FN2O2 0.0 3.0 465.63 4.92 29.54 7.0 4.0 True
8341 Epigallocatechin gallate C22H18O11 8.0 11.0 458.38 2.23 197.37 3.0 4.0 False
8342 Mitometh C15H12Cl4 0.0 0.0 334.07 6.32 0.0 3.0 5.0 False
8343 Avoralstat C28H27N5O5 5.0 6.0 513.55 3.77 167.49 10.0 4.0 False
8344 Entospletinib C23H21N7O 2.0 7.0 411.47 3.85 83.37 4.0 5.0 True
8345 Figopitant C27H31F6N3O 0.0 3.0 527.55 5.49 26.79 8.0 4.0 False
8346 Cinepazide C22H31N3O5 0.0 6.0 417.51 1.49 71.55 7.0 4.0 True
8347 Namitecan C23H22N4O5 2.0 9.0 434.45 1.39 129.03 5.0 4.0 True
8348 Dianicline C13H16N2O 0.0 3.0 216.28 1.48 25.36 0.0 5.0 True
8349 Bradykinin C50H73N15O11 14.0 13.0 1060.23 -3.57 413.78 27.0 4.0 False
8350 Sultamicillin C25H30N4O9S2 2.0 11.0 594.67 -0.59 182.48 7.0 4.0 False
8351 Ulimorelin C30H39FN4O4 3.0 5.0 538.66 2.6 99.77 3.0 4.0 False
8352 Tideglusib C19H14N2O2S 0.0 5.0 334.4 3.26 44.0 3.0 4.0 True
8353 Lorlatinib C21H19FN6O2 1.0 7.0 406.42 2.8 110.06 0.0 4.0 True
8354 Vinpocetine C22H26N2O2 0.0 4.0 350.46 4.15 34.47 3.0 4.0 True
8355 BLXA4 C22H32O5 4.0 4.0 376.49 3.63 97.99 13.0 5.0 False
8356 Gepotidacin C24H28N6O3 1.0 9.0 448.53 1.09 94.28 5.0 4.0 True
8357 Elubrixin C17H17Cl2FN4O4S 4.0 5.0 463.32 3.08 110.77 4.0 4.0 True
8358 GSK-256066 C27H26N4O5S 2.0 7.0 518.6 3.93 131.69 7.0 4.0 False
8359 PF-03715455 C35H34ClN7O3S2 4.0 10.0 700.29 7.8 129.6 10.0 4.0 False
8360 Alisporivir C63H113N11O12 5.0 12.0 1216.66 3.66 278.8 15.0 4.0 False
8361 Dilmapimod C23H19F3N4O3 3.0 7.0 456.42 2.94 100.27 6.0 4.0 True
8362 Gilteritinib C29H44N8O3 3.0 10.0 552.72 2.7 121.11 9.0 5.0 False
8363 Rezatomidine C13H16N2S 2.0 1.0 232.35 3.84 31.58 2.0 4.0 True
8364 BMS-275183 C43H59NO16 4.0 16.0 845.94 3.72 239.75 8.0 4.0 False
8365 AZD-0328 C13H16N2O 0.0 3.0 216.28 1.48 25.36 0.0 5.0 True
8366 Rigosertib C21H25NO8S 2.0 8.0 451.5 2.8 120.39 11.0 4.0 False
8367 Erdafitinib C25H30N6O2 1.0 8.0 446.56 4.18 77.33 9.0 5.0 True
8368 Menatetrenone C31H40O2 0.0 2.0 444.66 8.92 34.14 11.0 4.0 False
8369 S-3304 C24H20N2O4S2 3.0 4.0 464.57 3.91 99.26 6.0 3.0 True
8370 Pelubiprofen C16H18O3 1.0 2.0 258.32 3.4 54.37 3.0 5.0 True
8371 Brincidofovir C27H52N3O7P 3.0 9.0 561.7 5.25 146.13 26.0 4.0 False
8372 Citicoline C14H26N4O11P2 4.0 13.0 488.33 -2.23 215.72 10.0 4.0 False
8373 Itacitinib C26H23F4N9O 1.0 8.0 553.52 3.6 119.62 5.0 4.0 False
8374 Napabucasin C14H8O4 0.0 4.0 240.21 2.26 64.35 1.0 4.0 True
8375 Cordycepin C10H13N5O3 3.0 8.0 251.25 -0.95 119.31 2.0 5.0 True
8376 Filorexant C24H25FN4O2 0.0 5.0 420.49 4.31 68.21 5.0 4.0 True
8377 Bucillamine C7H13NO3S2 4.0 4.0 223.32 0.19 66.4 4.0 4.0 True
8378 Deutetrabenazine C19H27NO3 0.0 4.0 323.47 3.24 38.77 6.0 4.0 True
8379 HX-1171 C15H24O2 1.0 2.0 236.35 4.28 29.46 6.0 5.0 True
8380 Sarpogrelate C24H31NO6 1.0 6.0 429.51 3.2 85.3 13.0 4.0 False
8381 Presatovir C24H30ClN7O3S 2.0 8.0 532.07 2.97 125.93 5.0 4.0 False
8382 LY-3023414 C23H26N4O3 1.0 7.0 406.49 3.21 82.17 5.0 4.0 True
8383 MK-0557 C22H19FN4O3 1.0 6.0 406.42 3.6 86.11 3.0 4.0 True
8384 Veledimex C27H38N2O3 1.0 3.0 438.61 5.88 58.64 7.0 4.0 False
8385 Nimorazole C9H14N4O3 0.0 6.0 226.24 0.12 73.43 4.0 4.0 True
8386 Diphencyprone C15H10O 0.0 1.0 206.24 3.26 17.07 2.0 5.0 True
8387 CUDC-101 C24H26N4O4 3.0 7.0 434.5 4.2 105.6 11.0 3.0 False
8388 Tricaprylin C27H50O6 0.0 6.0 470.69 7.07 78.9 23.0 4.0 False
8389 Eplivanserin C19H21FN2O2 1.0 4.0 328.39 3.53 45.06 7.0 5.0 True
8390 Telinavir C33H44N6O5 5.0 6.0 604.75 2.76 166.75 13.0 4.0 False
8391 Secoisolariciresinol C20H26O6 4.0 6.0 362.42 2.12 99.38 9.0 5.0 True
8392 Apitolisib C23H30N8O3S 2.0 11.0 498.61 0.9 133.83 5.0 4.0 False
8393 Dalcetrapib C23H35NO2S 1.0 3.0 389.61 6.68 46.17 8.0 4.0 False
8394 Sapitinib C23H25ClFN5O3 2.0 7.0 473.94 3.76 88.61 7.0 4.0 True
8395 Gepirone C19H29N5O2 0.0 6.0 359.47 1.55 69.64 6.0 4.0 True
8396 Exatecan C24H22FN3O4 2.0 7.0 435.46 2.47 107.44 1.0 4.0 True
8397 SRT-2104 C26H24N6O2S2 1.0 9.0 516.65 4.97 84.65 6.0 4.0 False
8398 Abacavir hydroxyacetate C16H20N6O3 3.0 9.0 344.38 0.64 128.18 6.0 4.0 True
8399 Zicronapine C22H27ClN2 0.0 2.0 354.93 4.94 6.48 2.0 5.0 True
8400 Faropenem C12H15NO5S 2.0 5.0 285.32 0.37 87.07 3.0 4.0 True
8401 Obatoclax C20H19N3O 2.0 2.0 317.39 4.49 53.17 3.0 5.0 True
8402 Emeramide C12H16N2O2S2 4.0 4.0 284.41 1.01 58.2 6.0 4.0 True
8403 Ajulemic acid C25H36O4 2.0 3.0 400.56 6.32 66.76 7.0 5.0 False
8404 Atamestane C20H26O2 0.0 2.0 298.43 4.25 34.14 0.0 4.0 True
8405 VP-14637 C25H22N10O3 3.0 13.0 510.52 2.34 172.61 7.0 5.0 False
8406 CP-866087 C24H30N2O3S 2.0 4.0 426.58 2.8 69.64 6.0 4.0 True
8407 Auriclosene C4H9Cl2NO3S 1.0 3.0 222.09 1.26 57.61 3.0 4.0 True
8408 Fosdagrocorat C29H30F3N2O5P 3.0 4.0 574.54 6.28 108.75 6.0 4.0 False
8409 TRV-120027 C43H67N13O10 13.0 12.0 926.09 -1.91 355.05 26.0 4.0 False
8410 Tivantinib C23H19N3O2 2.0 3.0 369.42 3.59 66.89 2.0 4.0 True
8411 PF-03654746 C18H24F2N2O 1.0 2.0 322.4 3.13 32.34 5.0 4.0 True
8412 Tozadenant C19H26N4O4S 2.0 7.0 406.51 2.52 87.16 3.0 4.0 True
8413 Terbogrel C23H27N5O2 3.0 4.0 405.5 4.21 110.4 7.0 5.0 True
8414 N-6022 C24H22N4O3 2.0 5.0 414.47 3.75 103.14 7.0 5.0 True
8415 Verdinexor C18H12F6N6O 2.0 6.0 442.32 3.99 84.73 5.0 4.0 True
8416 Tirasemtiv C12H14N4O 1.0 4.0 230.27 1.46 63.57 3.0 3.0 True
8417 AZD-6280 C20H22N4O3 2.0 6.0 366.42 3.04 99.36 6.0 4.0 True
8418 PSI-697 C21H18ClNO3 2.0 3.0 367.83 4.76 70.42 3.0 4.0 True
8419 Landiolol C25H39N3O8 3.0 9.0 509.6 0.69 127.82 13.0 4.0 False
8420 Luseogliflozin C23H30O6S 4.0 7.0 434.55 2.22 99.38 7.0 5.0 True
8421 Bergapten C12H8O4 0.0 4.0 216.19 2.55 52.58 1.0 4.0 True
8422 Capivasertib C21H25ClN6O2 4.0 6.0 428.92 2.15 120.16 6.0 4.0 True
8423 GSK-424887 C27H30ClFN2O 0.0 2.0 453.0 6.21 23.55 5.0 4.0 False
8424 ORG-25935 C21H25NO3 1.0 3.0 339.43 3.41 49.77 6.0 5.0 True
8425 Canrenone C22H28O3 0.0 3.0 340.46 4.37 43.37 0.0 4.0 True
8426 Lurtotecan C28H30N4O6 1.0 10.0 518.57 1.6 106.36 3.0 4.0 False
8427 Squaric acid dibutyl ester C12H18O4 0.0 4.0 226.27 1.64 52.6 8.0 4.0 True
8428 Oxothiazolidinecarboxylic acid C4H5NO3S 2.0 3.0 147.16 -0.1 66.4 1.0 4.0 True
8429 Beclabuvir C36H45N5O5S 1.0 7.0 659.85 4.69 104.19 6.0 4.0 False
8430 Terameprocol C22H30O4 0.0 4.0 358.48 4.78 36.92 9.0 5.0 True
8431 Tetulomab tetraxetan Lu-177 C30H47N7O10S 8.0 11.0 697.81 -0.97 249.54 17.0 4.0 False
8432 Telcagepant C26H27F5N6O3 2.0 5.0 566.53 3.69 103.33 4.0 4.0 False
8433 Cerlapirdine C22H23N3O3S 1.0 5.0 409.51 3.88 75.29 7.0 4.0 True
8434 Bunazosin C19H27N5O3 1.0 7.0 373.46 2.07 93.81 5.0 4.0 True
8435 Temefos C16H20O6P2S3 0.0 9.0 466.48 5.63 55.38 10.0 4.0 False
8436 KRN-7000 C50H99NO9 7.0 9.0 858.34 10.48 168.94 44.0 4.0 False
8437 Iguratimod C17H14N2O6S 2.0 6.0 374.37 2.53 114.71 6.0 4.0 True
8438 BMS-214662 C25H23N5O2S2 1.0 6.0 489.63 4.17 93.09 6.0 4.0 True
8439 Estetrol C18H24O4 4.0 4.0 304.39 1.55 80.92 0.0 5.0 True
8440 Bexagliflozin C24H29ClO7 4.0 7.0 464.94 2.0 108.61 9.0 5.0 True
8441 GW-274150 C8H17N3O2S 4.0 4.0 219.31 0.11 99.2 7.0 4.0 True
8442 MK-0777 C20H22FN7O 0.0 8.0 395.44 3.42 83.02 5.0 5.0 True
8443 Balicatib C23H33N5O2 2.0 5.0 411.55 2.29 88.47 7.0 4.0 True
8444 TAK-733 C17H15F2IN4O4 3.0 8.0 504.23 1.07 109.38 5.0 4.0 False
8445 AZD-7762 C17H19FN4O2S 4.0 4.0 362.43 2.53 96.25 4.0 4.0 True
8446 Edaravone C10H10N2O 0.0 2.0 174.2 1.8 32.67 1.0 4.0 True
8447 CP-601927 C12H12F3N 1.0 1.0 227.23 2.88 12.03 0.0 5.0 True
8448 Triclabendazole C14H9Cl3N2OS 1.0 3.0 359.67 6.04 37.91 3.0 5.0 False
8449 AZD-4547 C26H33N5O3 3.0 6.0 463.58 3.65 91.51 8.0 4.0 True
8450 Tulobuterol C12H18ClNO 2.0 2.0 227.74 2.76 32.26 3.0 5.0 True
8451 Moxaverine C20H21NO2 0.0 3.0 307.39 4.41 31.35 5.0 5.0 True
8452 PG-701 C20H24O7 2.0 7.0 376.41 0.22 104.35 1.0 4.0 True
8453 GDC-0810 C26H20ClFN2O2 2.0 2.0 446.91 6.82 65.98 6.0 5.0 False
8454 ABT-751 C18H17N3O4S 3.0 6.0 371.42 3.34 100.55 6.0 4.0 True
8455 Vadadustat C14H11ClN2O4 3.0 4.0 306.71 1.92 99.52 4.0 4.0 True
8456 Platinum Pt 0.0 0.0 195.08 -0.0 0.0 0.0 13.0 True
8457 CG-200745 C24H33N3O4 3.0 5.0 427.55 3.28 90.9 13.0 4.0 False
8458 Radiprodil C21H20FN3O4 2.0 4.0 397.41 2.68 95.41 3.0 4.0 True
8459 CRS-3123 C19H19Br2N3O2S 3.0 5.0 513.26 5.03 66.15 6.0 4.0 False
8460 Begacestat C9H8ClF6NO3S2 2.0 4.0 391.74 2.78 66.4 5.0 4.0 True
8461 Atevirdine C21H25N5O2 2.0 5.0 379.46 2.97 73.49 5.0 4.0 True
8462 Fexinidazole C12H13N3O3S 0.0 6.0 279.32 2.63 70.19 5.0 5.0 True
8463 Epofolate C67H92N16O22S3 17.0 29.0 1569.76 1.03 601.44 36.0 4.0 False
8464 Brigatinib C29H39ClN7O2P 2.0 9.0 584.11 5.09 85.86 8.0 5.0 False
8465 Carmegliptin C20H28FN3O3 1.0 5.0 377.46 1.52 68.03 4.0 4.0 True
8466 PF-06273340 C23H22ClN7O3 3.0 9.0 479.93 2.6 148.91 7.0 4.0 False
8467 Losmapimod C22H26FN3O2 2.0 3.0 383.47 3.86 71.09 5.0 4.0 True
8468 ORE-1001 C19H23Cl2N3O4 3.0 5.0 428.32 3.32 104.45 10.0 5.0 False
8469 Vidupiprant C28H27Cl2FN2O6S 3.0 5.0 609.5 6.76 121.8 9.0 4.0 False
8470 Ecopipam C19H20ClNO 1.0 2.0 313.83 3.98 23.47 0.0 5.0 True
8471 Seviteronel C18H17F4N3O3 2.0 5.0 399.34 4.05 80.26 7.0 5.0 True
8472 Apomine C28H52O7P2 1.0 7.0 562.67 8.94 91.29 12.0 4.0 False
8473 Propiverine C23H29NO3 0.0 4.0 367.49 3.99 38.77 7.0 4.0 True
8474 OBP-801 C20H31N3O6S2 4.0 8.0 473.62 0.52 133.83 1.0 4.0 True
8475 AZD-5423 C25H21F4N3O3 1.0 5.0 487.45 5.36 65.38 7.0 4.0 False
8476 Defactinib C20H21F3N8O3S 3.0 9.0 510.5 2.4 142.1 8.0 4.0 False
8477 Balapiravir C21H30N6O8 1.0 12.0 494.51 1.7 197.8 9.0 4.0 False
8478 LY-2608204 C28H37N3O3S3 1.0 7.0 559.82 5.74 79.37 10.0 4.0 False
8479 Verubecestat C17H17F2N5O3S 2.0 6.0 409.42 1.42 117.75 3.0 4.0 True
8480 Simendan C14H12N6O 2.0 6.0 280.29 2.2 116.92 3.0 5.0 True
8481 Talsaclidine C10H15NO 0.0 2.0 165.24 0.73 12.47 2.0 4.0 True
8482 Piromelatine C17H16N2O4 2.0 4.0 312.32 2.1 84.33 5.0 4.0 True
8483 Darexaban C27H30N4O4 3.0 6.0 474.56 4.05 94.14 6.0 4.0 True
8484 Puerarin C21H20O9 6.0 9.0 416.38 0.39 160.82 3.0 5.0 False
8485 Tacedinaline C15H15N3O2 3.0 3.0 269.3 2.48 84.22 3.0 4.0 True
8486 Barusiban C40H63N9O8S 9.0 10.0 830.07 0.19 270.94 14.0 4.0 False
8487 Nefopam C17H19NO 0.0 2.0 253.34 3.24 12.47 1.0 5.0 True
8488 Evodenoson C23H29N7O6 4.0 11.0 499.53 -0.47 177.95 4.0 3.0 False
8489 GLPG-0187 C29H37N7O5S 4.0 10.0 595.73 3.08 158.67 10.0 4.0 False
8490 5-(hydroxymethyl)-2-furaldehyde C6H6O3 1.0 3.0 126.11 0.58 50.44 2.0 5.0 True
8491 Bavisant C19H27N3O2 0.0 4.0 329.44 1.44 36.02 4.0 5.0 True
8492 P-nitrobiphenyl C12H9NO2 0.0 2.0 199.21 3.26 43.14 2.0 4.0 True
8493 Doravirine C17H11ClF3N5O3 1.0 7.0 425.75 2.65 105.7 4.0 4.0 True
8494 CP-724714 C27H27N5O3 2.0 7.0 469.55 4.95 98.26 9.0 4.0 True
8495 Motolimod C28H34N4O2 1.0 4.0 458.61 5.01 79.0 7.0 4.0 False
8496 Dasotraline C16H15Cl2N 1.0 1.0 292.21 4.92 26.02 1.0 5.0 True
8497 Cipargamin C19H14Cl2FN3O 3.0 2.0 390.25 4.34 56.92 0.0 4.0 True
8498 Foretinib C34H34F2N4O6 2.0 8.0 632.66 5.77 111.25 12.0 4.0 False
8499 Eltanolone C21H34O2 1.0 2.0 318.5 4.6 37.3 1.0 5.0 True
8500 GI-181771X C34H31N5O6 3.0 5.0 605.65 5.03 139.36 8.0 4.0 False
8501 Trehalose C12H22O11 8.0 11.0 342.3 -5.4 189.53 4.0 5.0 False
8502 CP1-1189 C13H18N2O2 2.0 2.0 234.3 2.17 58.2 2.0 4.0 True
8503 ORG-25435 C19H31NO6 0.0 7.0 369.46 2.29 66.46 12.0 4.0 False
8504 Dopexamine C22H32N2O2 4.0 4.0 356.51 3.62 64.52 13.0 5.0 False
8505 Chlorproguanil C11H15Cl2N5 5.0 2.0 288.18 2.86 83.79 2.0 4.0 True
8506 9CUAB30 C20H22O2 1.0 1.0 294.39 4.94 37.3 4.0 5.0 True
8507 BMS-599626 C27H27FN8O3 3.0 10.0 530.56 3.86 119.63 7.0 4.0 False
8508 Benzbromarone C17H12Br2O3 1.0 3.0 424.09 5.46 50.44 3.0 4.0 False
8509 Ifetroban C25H32N2O5 2.0 5.0 440.54 4.12 101.66 11.0 4.0 False
8510 GW-870086 C31H39F2NO6 1.0 7.0 559.65 4.58 113.69 4.0 4.0 False
8511 Radotinib C27H21F3N8O 2.0 8.0 530.51 5.75 110.51 6.0 4.0 False
8512 Idasanutlin C31H29Cl2F2N3O4 3.0 5.0 616.49 6.94 111.45 7.0 4.0 False
8513 Antroquinonol C24H38O4 1.0 4.0 390.56 5.5 55.76 10.0 4.0 False
8514 Salvinorin A C23H28O8 0.0 8.0 432.47 3.0 109.11 3.0 4.0 True
8515 Cantharidin C10H12O4 0.0 4.0 196.2 0.64 52.6 0.0 4.0 True
8516 Eravacycline C27H31FN4O8 6.0 10.0 558.56 0.29 193.73 5.0 4.0 False
8517 Rucaparib C19H18FN3O 3.0 2.0 323.37 2.98 56.92 3.0 4.0 True
8518 Amcipatricin C67H103N5O19 13.0 22.0 1282.58 2.06 367.14 17.0 4.0 False
8519 Milataxel C44H55NO16 4.0 16.0 853.91 3.81 243.66 10.0 4.0 False
8520 GDC-0917 C29H36N6O4S 3.0 8.0 564.71 4.07 129.46 9.0 4.0 False
8521 N-acetylsulfanilyl chloride C8H8ClNO3S 1.0 3.0 233.68 1.57 63.24 2.0 4.0 True
8522 Carisbamate C9H10ClNO3 2.0 3.0 215.64 1.47 72.55 3.0 4.0 True
8523 Radezolid C22H23FN6O3 3.0 6.0 438.46 2.36 112.24 8.0 4.0 True
8524 Navitoclax C47H55ClF3N5O6S3 2.0 11.0 974.63 8.83 128.36 16.0 4.0 False
8525 LY-2456302 C26H27FN2O2 1.0 3.0 418.51 5.67 55.56 6.0 5.0 False
8526 Temocillin C16H18N2O7S2 3.0 7.0 414.46 0.52 133.24 6.0 4.0 True
8527 MBX-2982 C22H24N8OS 0.0 10.0 448.56 3.43 94.74 7.0 5.0 True
8528 CG-400549 C19H20N2O2S 1.0 5.0 340.45 3.47 57.25 6.0 5.0 True
8529 5-amino-1,3,4-thiadiazole-2-thiol C2H3N3S2 2.0 5.0 133.2 0.41 51.8 0.0 5.0 True
8530 Rostafuroxin C23H34O4 3.0 4.0 374.52 3.99 73.83 1.0 5.0 True
8531 Siagoside C73H129N3O30 18.0 30.0 1528.83 -0.56 509.35 49.0 4.0 False
8532 Bizelesin C43H36Cl2N8O5 8.0 5.0 815.72 9.25 185.37 6.0 4.0 False
8533 Ulodesine C12H16N4O3 4.0 5.0 264.29 -0.96 105.24 3.0 5.0 True
8534 Imrecoxib C21H23NO3S 0.0 3.0 369.49 3.56 54.45 5.0 4.0 True
8535 Netazepide C28H30N6O3 3.0 6.0 498.59 4.07 115.79 6.0 4.0 True
8536 BMS-863233 C14H12ClN3O2 2.0 4.0 289.72 2.75 70.92 1.0 4.0 True
8537 Enbucrilate C8H11NO2 0.0 3.0 153.18 1.41 50.09 4.0 4.0 True
8538 BIIB021 C14H15ClN6O 1.0 7.0 318.77 2.13 91.74 3.0 5.0 True
8539 PF-03654764 C20H28F2N2O 1.0 2.0 350.45 3.77 32.34 6.0 4.0 True
8540 Piclozotan C23H24ClN3O2 0.0 4.0 409.92 4.52 45.67 6.0 4.0 True
8541 Diaminopropanol tetraacetic acid C11H18N2O9 5.0 7.0 322.27 -2.71 175.91 12.0 5.0 False
8542 Betrixaban C23H22ClN5O3 3.0 5.0 451.91 4.14 107.41 6.0 3.0 True
8543 Perzinfotel C9H13N2O5P 3.0 5.0 260.19 -0.92 106.94 3.0 4.0 True
8544 Selurampanel C16H19N5O4S 2.0 7.0 377.43 0.72 118.85 4.0 4.0 True
8545 AZD-3839 C24H16F3N5 1.0 5.0 431.42 4.63 77.05 4.0 5.0 True
8546 Sotrastaurin C25H22N6O2 2.0 6.0 438.49 2.43 94.22 3.0 4.0 True
8547 Ipamorelin C38H49N9O5 8.0 8.0 711.87 0.88 240.21 19.0 4.0 False
8548 Siponimod C29H35F3N2O3 1.0 4.0 516.6 6.77 62.13 9.0 5.0 False
8549 Oglemilast C20H13Cl2F2N3O5S 2.0 6.0 516.31 5.51 110.53 6.0 4.0 False
8550 Ricolinostat C24H27N5O3 3.0 6.0 433.51 4.13 107.45 11.0 4.0 False
8551 Relebactam C12H20N4O6S 3.0 6.0 348.38 -1.14 128.28 4.0 4.0 True
8552 Apricoxib C19H20N2O3S 1.0 4.0 356.45 3.5 74.32 5.0 4.0 True
8553 Indirubin C16H10N2O2 2.0 3.0 262.27 2.66 58.2 0.0 5.0 True
8554 GDC-0152 C25H34N6O3S 3.0 7.0 498.65 2.81 116.32 8.0 4.0 True
8555 Merestinib C30H22F2N6O3 2.0 7.0 552.54 5.75 106.83 6.0 4.0 False
8556 R-306465 C19H19N5O4S 2.0 7.0 413.46 1.26 115.73 4.0 4.0 True
8557 Cytochlor C9H12ClN3O4 3.0 7.0 261.67 -0.88 110.6 2.0 4.0 True
8558 Silatecan C26H30N2O5Si 2.0 7.0 478.62 3.5 101.65 2.0 4.0 True
8559 10-hydroxycamptothecin C20H16N2O5 2.0 7.0 364.36 1.79 101.65 1.0 4.0 True
8560 OSI-027 C21H22N6O3 3.0 7.0 406.45 3.22 131.42 4.0 5.0 True
8561 Evocalcet C24H26N2O2 2.0 3.0 374.48 4.4 52.57 6.0 5.0 True
8562 Zamicastat C21H21F2N3OS 2.0 4.0 401.48 4.33 41.98 6.0 4.0 True
8563 Seladelpar C21H23F3O5S 1.0 5.0 444.47 5.05 64.99 11.0 5.0 False
8564 Sagopilone C30H41NO6S 2.0 8.0 543.73 5.46 109.25 3.0 4.0 False
8565 Resminostat C16H19N3O4S 2.0 6.0 349.41 1.31 91.64 6.0 4.0 True
8566 Fanapanel C14H15F3N3O6P 3.0 6.0 409.26 0.68 124.86 3.0 4.0 True
8567 Eleclazine C21H16F3N3O3 0.0 5.0 415.37 4.08 64.55 4.0 4.0 True
8568 Esreboxetine C19H23NO3 1.0 4.0 313.4 3.19 39.72 6.0 5.0 True
8569 DSM-265 C14H12F7N5S 1.0 5.0 415.34 5.95 55.11 4.0 5.0 False
8570 Naproxen etemesil C17H20O5S 0.0 5.0 336.41 2.54 69.67 6.0 4.0 True
8571 Polmacoxib C18H16FNO4S 1.0 4.0 361.39 2.72 86.46 3.0 4.0 True
8572 Voxtalisib C13H14N6O 2.0 6.0 270.3 1.09 102.48 2.0 4.0 True
8573 Bromperidol C21H23BrFNO2 1.0 3.0 420.32 4.53 40.54 6.0 4.0 True
8574 Pumosetrag C15H17N3O2S 2.0 4.0 303.39 1.41 65.2 2.0 5.0 True
8575 Samarium Sm 0.0 0.0 150.36 0.0 0.0 0.0 13.0 True
8576 Remimazolam C21H19BrN4O2 0.0 6.0 439.31 4.18 69.37 4.0 4.0 True
8577 Triciribine C13H16N6O4 4.0 10.0 320.31 -1.89 142.25 2.0 5.0 False
8578 Lisofylline C13H20N4O3 1.0 7.0 280.33 -0.02 82.05 5.0 4.0 True
8579 Iobitridol C20H28I3N3O9 7.0 9.0 835.17 -1.11 191.1 12.0 4.0 False
8580 PF-03635659 C28H32N2O3 2.0 4.0 444.58 4.49 75.79 9.0 5.0 True
8581 Sabarubicin C32H37NO13 7.0 14.0 643.64 -0.13 235.53 6.0 4.0 False
8582 Bemcentinib C30H34N8 2.0 8.0 506.66 4.88 97.78 4.0 5.0 False
8583 Gemigliptin C18H19F8N5O2 1.0 5.0 489.37 2.37 92.42 4.0 4.0 True
8584 Usistapide C34H31F3N2O3 1.0 4.0 572.63 7.72 58.64 7.0 4.0 False
8585 Galeterone C26H32N2O 1.0 3.0 388.56 5.81 38.05 1.0 5.0 False
8586 VTP-27999 C26H41ClN4O5 3.0 6.0 525.09 3.58 101.16 11.0 4.0 False
8587 Anagliptin C19H25N7O2 2.0 7.0 383.46 0.65 115.42 6.0 4.0 True
8588 Saccharin C7H5NO3S 1.0 3.0 183.19 0.12 63.24 0.0 4.0 True
8589 HSD-016 C21H21F7N2O3S 1.0 4.0 514.46 4.51 60.85 4.0 4.0 False
8590 Diazepinomicin C28H34N2O4 4.0 5.0 462.59 6.93 93.03 8.0 5.0 False
8591 Sulforaphane C6H11NOS2 0.0 3.0 177.29 1.25 29.43 5.0 4.0 True
8592 Fozivudine Tidoxil C35H64N5O8PS 2.0 10.0 745.96 9.13 177.84 31.0 4.0 False
8593 MK-3207 C31H29F2N5O3 3.0 5.0 557.6 3.77 103.43 4.0 4.0 False
8594 Liothyronine I-131 C15H12I3NO4 3.0 4.0 662.98 3.95 92.78 5.0 5.0 False
8595 Bitopertin C21H20F7N3O4S 0.0 6.0 543.46 3.94 79.81 5.0 4.0 False
8596 Orvepitant C31H35F7N4O2 0.0 3.0 628.63 6.8 47.1 4.0 4.0 False
8597 PAC-14028 C21H22F5N3O3S 2.0 4.0 491.48 4.59 88.16 8.0 4.0 True
8598 CI-1040 C17H14ClF2IN2O2 2.0 3.0 478.66 5.04 50.36 6.0 4.0 False
8599 CC-401 C22H24N6O 2.0 5.0 388.48 3.88 82.72 6.0 5.0 True
8600 SCH-900271 C14H16N2O4 2.0 4.0 276.29 1.29 95.93 4.0 4.0 True
8601 Steviolbioside C32H50O13 8.0 12.0 642.74 -0.2 215.83 7.0 5.0 False
8602 Tipelukast C29H38O7S 2.0 7.0 530.68 6.51 110.13 17.0 5.0 False
8603 Vofopitant C21H23F3N6O 2.0 7.0 432.45 3.27 76.89 6.0 5.0 True
8604 Filociclovir C11H13N5O3 4.0 7.0 263.26 -1.08 130.05 3.0 4.0 True
8605 Ioforminol C33H40I6N6O15 13.0 15.0 1522.13 -2.37 339.09 24.0 4.0 False
8606 Verdiperstat C11H15N3O2S 2.0 4.0 253.33 1.81 62.81 4.0 4.0 True
8607 Tavilermide C24H32N6O11 7.0 10.0 580.55 -1.36 269.39 11.0 4.0 False
8608 Alvespimycin C32H48N4O8 4.0 10.0 616.76 1.91 169.52 7.0 4.0 False
8609 Sonedenoson C18H20ClN5O5 4.0 10.0 421.84 0.29 148.77 6.0 5.0 False
8610 Theanine C7H14N2O3 3.0 3.0 174.2 -0.69 92.42 5.0 4.0 True
8611 Nitroaspirin C16H13NO7 0.0 7.0 331.28 2.54 104.97 6.0 4.0 True
8612 Derenofylline C18H20N4O 3.0 4.0 308.39 3.34 73.83 3.0 5.0 True
8613 Nadifloxacin C19H21FN2O4 2.0 5.0 360.39 2.31 82.77 2.0 4.0 True
8614 Lifibrol C21H26O4 2.0 3.0 342.44 4.05 66.76 7.0 5.0 True
8615 Tempol C9H18NO2 1.0 2.0 172.25 1.35 43.37 0.0 5.0 True
8616 Propyl Gallate C10H12O5 3.0 5.0 212.2 1.37 86.99 3.0 4.0 True
8617 SCY-635 C66H120N12O13S 6.0 15.0 1321.82 3.0 302.27 19.0 4.0 False
8618 Caprylic alcohol C8H18O 1.0 1.0 130.23 2.34 20.23 6.0 5.0 True
8619 Zalypsis C37H38F3N3O8 3.0 10.0 709.72 4.72 130.03 6.0 4.0 False
8620 Omadacycline C29H40N4O7 6.0 10.0 556.66 1.32 176.66 6.0 4.0 False
8621 Rimegepant C28H28F2N6O3 2.0 7.0 534.57 4.49 119.13 3.0 4.0 False
8622 Muscimol C4H6N2O2 2.0 3.0 114.1 -0.57 72.02 1.0 4.0 True
8623 Belotecan C25H27N3O4 2.0 7.0 433.51 2.62 93.45 5.0 4.0 True
8624 GLPG-0492 C19H14F3N3O3 1.0 4.0 389.33 2.86 84.64 3.0 4.0 True
8625 Ralinepag C23H26ClNO5 1.0 4.0 431.92 5.52 76.07 8.0 4.0 False
8626 Semagacestat C19H27N3O4 3.0 4.0 361.44 0.38 98.74 5.0 4.0 True
8627 Bevenopran C20H26N4O4 2.0 7.0 386.45 2.28 108.59 9.0 5.0 True
8628 Ketanserin C22H22FN3O3 1.0 5.0 395.43 2.42 75.17 5.0 4.0 True
8629 Favipiravir C5H4FN3O2 2.0 4.0 157.1 -0.58 89.1 1.0 4.0 True
8630 TU-100 C20H13NO3 0.0 4.0 315.33 2.61 54.45 0.0 4.0 True
8631 Pf-04531083 C17H16ClN5O2 2.0 6.0 357.8 2.98 95.06 4.0 4.0 True
8632 Dexelvucitabine C9H10FN3O3 2.0 6.0 227.19 -0.59 90.37 2.0 4.0 True
8633 Ibrexafungerp C44H67N5O4 2.0 8.0 730.05 8.62 125.38 8.0 5.0 False
8634 Levodropropizine C13H20N2O2 2.0 4.0 236.31 0.16 46.94 4.0 5.0 True
8635 Taurolidine C7H16N4O4S2 2.0 6.0 284.36 -2.67 98.82 2.0 4.0 True
8636 Lynestrenol C20H28O 1.0 1.0 284.44 4.31 20.23 0.0 4.0 True
8637 Biphenyl dimethyl dicarboxylate C16H14O4 0.0 4.0 270.28 2.93 52.6 3.0 4.0 True
8638 CPG-52852 C17H23N5O2S 2.0 6.0 361.47 2.06 102.9 7.0 4.0 True
8639 Perfluoro tert-butylcyclohexane C10F20 0.0 0.0 500.07 6.56 0.0 1.0 5.0 False
8640 Piribedil C16H18N4O2 0.0 6.0 298.35 1.53 50.72 3.0 5.0 True
8641 Zabofloxacin C19H20FN5O4 2.0 8.0 401.4 0.98 109.05 4.0 4.0 True
8642 Betulinic Acid C30H48O3 2.0 2.0 456.71 7.09 57.53 2.0 4.0 False
8643 Barium Ba 0.0 0.0 137.33 -0.38 0.0 0.0 13.0 True
8644 Acotiamide C21H30N4O5S 3.0 8.0 450.56 2.97 113.02 10.0 4.0 False
8645 Copanlisib C23H28N8O4 2.0 11.0 480.53 0.66 139.79 7.0 4.0 False
8646 Tetrahydrouridine C9H16N2O6 5.0 6.0 248.24 -2.84 122.49 2.0 5.0 True
8647 Pimonidazole C11H18N4O3 1.0 6.0 254.29 0.64 84.43 5.0 5.0 True
8648 Elobixibat C36H45N3O7S2 3.0 8.0 695.9 6.14 142.11 16.0 4.0 False
8649 Promestriene C22H32O2 0.0 2.0 328.5 5.35 18.46 4.0 5.0 False
8650 Fasiglifam C29H32O7S 1.0 6.0 524.64 5.31 99.13 11.0 4.0 False
8651 Piritramide C27H34N4O 1.0 4.0 430.6 3.69 73.36 7.0 4.0 True
8652 PD-217014 C11H19NO2 1.0 3.0 197.28 1.31 52.32 3.0 4.0 True
8653 SGI-1776 C20H22F3N5O 1.0 6.0 405.42 4.05 54.69 5.0 5.0 True
8654 Selepressin C46H73N13O11S2 12.0 15.0 1048.3 -3.19 391.33 21.0 4.0 False
8655 Alagebrium C13H14NOS 0.0 2.0 232.33 2.54 20.95 3.0 4.0 True
8656 Clascoterone C24H34O5 1.0 5.0 402.53 3.77 80.67 4.0 4.0 True
8657 Fedratinib C27H36N6O3S 3.0 8.0 524.69 4.82 108.48 10.0 4.0 False
8658 ABT-384 C25H34F3N5O2 2.0 5.0 493.57 2.8 91.56 5.0 4.0 True
8659 JNJ-40346527 C27H35N5O2 2.0 5.0 461.61 5.97 103.69 4.0 4.0 False
8660 E-7820 C17H12N4O2S 2.0 4.0 336.38 3.02 109.54 3.0 4.0 True
8661 Fenamole C7H7N5 1.0 5.0 161.17 0.24 69.62 1.0 5.0 True
8662 Atecegatran metoxil C22H23ClF2N4O5 3.0 6.0 496.9 2.16 126.48 9.0 4.0 True
8663 E7107 C40H66N2O9 4.0 10.0 718.97 5.05 152.53 10.0 4.0 False
8664 Imeglimin C6H13N5 2.0 5.0 155.21 -0.83 66.01 0.0 5.0 True
8665 Ozone O3 0.0 2.0 48.0 -1.12 51.43 0.0 6.0 True
8666 Imiglitazar C28H26N2O5 1.0 6.0 470.53 6.01 94.15 11.0 5.0 False
8667 Verucerfont C22H26N6O2 1.0 8.0 406.49 4.58 90.37 6.0 5.0 True
8668 Omaveloxolone C33H44F2N2O3 1.0 4.0 554.72 6.73 87.03 2.0 4.0 False
8669 Iofolastat I-123 C19H26IN3O7 6.0 5.0 531.34 1.62 165.06 14.0 4.0 False
8670 9-aminocamptothecin C20H17N3O4 2.0 7.0 363.37 1.66 107.44 1.0 4.0 True
8671 PF-00446687 C28H36F2N2O2 1.0 3.0 470.6 4.78 43.78 3.0 4.0 True
8672 Raclopride C15H20Cl2N2O3 2.0 4.0 347.24 2.92 61.8 5.0 4.0 True
8673 Sarcosine C3H7NO2 2.0 2.0 89.09 -0.71 49.33 2.0 5.0 True
8674 Methyl pyrrolidone C5H9NO 0.0 1.0 99.13 0.24 20.31 0.0 5.0 True
8675 Toreforant C23H32N6 2.0 5.0 392.55 4.48 69.73 6.0 5.0 True
8676 Mizolastine C24H25FN6O 1.0 6.0 432.5 3.41 70.05 5.0 4.0 True
8677 BI-671800 C25H26F3N5O3 2.0 6.0 501.51 4.1 98.66 8.0 4.0 False
8678 Batefenterol C40H42ClN5O7 6.0 9.0 740.26 6.43 165.25 13.0 4.0 False
8679 Sofinicline C10H11Cl2N3 1.0 3.0 244.12 1.8 28.16 1.0 5.0 True
8680 Glyceryl Trierucate C69H128O6 0.0 6.0 1053.78 22.78 78.9 62.0 4.0 False
8681 Nitrite NO2 0.0 3.0 46.01 0.25 52.49 0.0 5.0 True
8682 Lobucavir C11H15N5O3 4.0 7.0 265.27 -1.14 130.05 3.0 4.0 True
8683 Oxetacaine C28H41N3O3 1.0 4.0 467.65 3.24 64.09 12.0 4.0 False
8684 Cevipabulin C18H18ClF5N6O 2.0 7.0 464.83 4.07 76.37 8.0 5.0 True
8685 AC-430 C19H16FN5O 3.0 5.0 349.37 3.63 86.72 4.0 5.0 True
8686 N-acetylmannosamine C8H15NO6 5.0 6.0 221.21 -3.23 127.09 6.0 5.0 True
8687 1,2-Benzodiazepine C9H8N2 1.0 2.0 144.18 2.11 24.39 0.0 5.0 True
8688 Nepadutant C45H58N10O13 13.0 13.0 947.02 -4.11 347.61 11.0 4.0 False
8689 Oltipraz C8H6N2S3 0.0 5.0 226.35 3.3 25.78 1.0 5.0 True
8690 Lecozotan C28H29N5O3 0.0 7.0 483.57 3.58 81.93 6.0 4.0 True
8691 SAR-405838 C29H34Cl2FN3O3 4.0 4.0 562.51 5.3 90.46 4.0 4.0 False
8692 GSK-356278 C21H25N7O2S 1.0 10.0 439.55 3.76 103.78 6.0 5.0 True
8693 Samidorphan C21H26N2O4 3.0 5.0 370.45 1.25 103.86 3.0 4.0 True
8694 Indobufen C18H17NO3 1.0 2.0 295.34 3.43 57.61 4.0 5.0 True
8695 LY-2886721 C18H16F2N4O2S 2.0 6.0 390.42 2.52 89.6 3.0 4.0 True
8696 Sparsentan C32H40N4O5S 1.0 7.0 592.76 6.54 114.1 12.0 4.0 False
8697 Pyrazoloacridine C19H21N5O3 1.0 7.0 367.41 3.63 85.46 6.0 5.0 True
8698 Taladegib C26H24F4N6O 0.0 6.0 512.51 4.93 67.15 4.0 4.0 False
8699 Idazoxan C11H12N2O2 1.0 4.0 204.23 0.83 42.85 1.0 5.0 True
8700 Fluocinolone C21H26F2O6 4.0 6.0 412.43 0.57 115.06 2.0 4.0 True
8701 Mebeverine C25H35NO5 0.0 6.0 429.56 4.6 57.23 13.0 4.0 False
8702 Nelotanserin C18H15BrF2N4O2 2.0 4.0 437.24 4.78 68.18 4.0 4.0 True
8703 MK-5108 C22H21ClFN3O3S 2.0 6.0 461.95 5.71 84.34 7.0 4.0 False
8704 FK-614 C21H23Cl2N3O3S 1.0 5.0 468.41 4.95 81.06 8.0 4.0 True
8705 AEE-788 C27H32N6 2.0 5.0 440.6 4.94 60.08 7.0 5.0 True
8706 EC-17 C42H36N10O10S 9.0 15.0 872.88 3.03 310.33 13.0 3.0 False
8707 WNT-974 C23H20N6O 1.0 6.0 396.45 3.79 93.55 5.0 4.0 True
8708 Setipiprant C24H19FN2O3 1.0 3.0 402.43 4.22 62.54 3.0 4.0 True
8709 MK-0686 C22H19ClF4N2O4 2.0 4.0 486.85 4.32 84.5 6.0 4.0 True
8710 Gemcitabine elaidate C27H43F2N3O5 2.0 8.0 527.65 5.3 116.67 18.0 4.0 False
8711 Abexinostat C21H23N3O5 3.0 6.0 397.43 2.42 104.04 8.0 4.0 True
8712 Decernotinib C18H19F3N6O 3.0 5.0 392.39 3.28 95.59 6.0 4.0 True
8713 Camicinal C25H33FN4O 2.0 4.0 424.56 3.27 47.61 6.0 4.0 True
8714 Tonapofylline C22H32N4O4 2.0 6.0 416.52 3.16 109.98 8.0 4.0 True
8715 Onatasertib C21H27N5O3 2.0 7.0 397.48 2.48 100.47 4.0 4.0 True
8716 Rimacalib C22H23FN4O2 2.0 4.0 394.45 4.31 74.38 4.0 4.0 True
8717 Pexacerfont C18H24N6O 1.0 7.0 340.43 3.33 77.23 5.0 5.0 True
8718 LY-2452473 C22H22N4O2 1.0 5.0 374.44 3.56 79.94 4.0 4.0 True
8719 LY-295501 C15H12Cl2N2O4S 2.0 4.0 387.24 3.44 84.5 3.0 4.0 True
8720 Ronopterin C9H16N6O2 6.0 8.0 240.27 -1.41 142.34 2.0 5.0 False
8721 AZD-3043 C19H29NO5 0.0 5.0 351.44 2.83 65.07 11.0 4.0 False
8722 Fosbretabulin C18H21O8P 2.0 6.0 396.33 3.36 103.68 8.0 5.0 True
8723 JNJ-37822681 C17H17F5N4 1.0 4.0 372.34 3.85 41.05 4.0 5.0 True
8724 Tradipitant C28H16ClF6N5O 0.0 6.0 587.91 7.37 73.56 6.0 4.0 False
8725 Ozarelix C72H96ClN17O14 16.0 16.0 1459.12 0.37 486.88 40.0 4.0 False
8726 Piperine C17H19NO3 0.0 3.0 285.34 3.0 38.77 3.0 5.0 True
8727 Ondelopran C20H24FN3O3 2.0 5.0 373.43 3.02 86.47 8.0 4.0 True
8728 Anhydrovinblastine C46H56N4O8 2.0 11.0 792.97 4.8 133.87 7.0 4.0 False
8729 Razupenem C18H21N3O4S2 3.0 7.0 407.52 1.76 102.76 5.0 5.0 True
8730 AZD-1480 C14H14ClFN8 3.0 7.0 348.77 3.01 104.3 5.0 5.0 True
8731 Indiplon C20H16N4O2S 0.0 6.0 376.44 3.67 67.57 4.0 4.0 True
8732 BMS-911543 C23H28N8O 1.0 8.0 432.53 3.5 85.8 6.0 4.0 True
8733 Mosedipimod C39H70O6 0.0 6.0 634.98 11.3 78.9 33.0 4.0 False
8734 Apaziquone C15H16N2O4 2.0 6.0 288.3 0.1 82.54 4.0 4.0 True
8735 AZD-9056 C24H35ClN2O2 3.0 3.0 419.01 4.19 61.36 10.0 4.0 False
8736 Combretastatin C18H22O6 2.0 6.0 334.37 2.7 77.38 7.0 5.0 True
8737 Asciminib C20H18ClF2N5O3 3.0 6.0 449.85 3.46 103.37 6.0 4.0 True
8738 Nafamostat C19H17N5O2 5.0 4.0 347.38 2.65 138.07 4.0 3.0 True
8739 Sonolisib C29H35NO8 1.0 9.0 525.6 3.13 119.44 8.0 4.0 False
8740 Pentetreotide C63H87N13O19S2 17.0 21.0 1394.6 -3.4 494.22 34.0 4.0 False
8741 Sisomicin C19H37N5O7 8.0 12.0 447.53 -3.85 213.72 6.0 5.0 False
8742 Etripamil C27H36N2O4 0.0 6.0 452.6 4.86 71.79 12.0 4.0 False
8743 Netivudine C12H14N2O6 4.0 7.0 282.25 -2.48 124.78 2.0 3.0 True
8744 Emixustat C16H25NO2 2.0 3.0 263.38 3.03 55.48 6.0 5.0 True
8745 Ebselen C13H9NOSe 0.0 2.0 274.18 2.05 22.0 1.0 5.0 True
8746 PF-477736 C22H25N7O2 4.0 6.0 419.49 2.49 130.19 4.0 4.0 True
8747 Ozanimod C23H24N4O3 2.0 7.0 404.47 3.63 104.2 7.0 5.0 True
8748 Davunetide C36H60N10O12 10.0 12.0 824.93 -4.34 355.85 22.0 4.0 False
8749 Reparixin C14H21NO3S 1.0 3.0 283.39 2.06 63.24 5.0 4.0 True
8750 Plazomicin C25H48N6O10 11.0 15.0 592.69 -5.36 269.29 13.0 4.0 False
8751 Mizoribine C9H13N3O6 5.0 8.0 259.22 -2.7 151.06 3.0 4.0 False
8752 Apocynin C9H10O3 1.0 3.0 166.18 1.6 46.53 2.0 5.0 True
8753 BMS-188797 C47H51NO15 4.0 15.0 869.92 3.96 230.52 10.0 4.0 False
8754 ST-101 C15H12N2O 0.0 2.0 236.27 1.85 32.67 0.0 5.0 True
8755 Lupeol C30H50O 1.0 1.0 426.73 8.02 20.23 1.0 5.0 False
8756 Taprenepag C24H22N4O5S 1.0 7.0 478.53 3.12 114.62 10.0 4.0 False
8757 Octenidine C36H62N4 0.0 4.0 550.92 9.63 34.58 25.0 5.0 False
8758 Evogliptin C19H26F3N3O3 2.0 4.0 401.43 1.51 84.66 6.0 4.0 True
8759 GSK-1292263 C23H28N4O4S 0.0 8.0 456.57 3.95 98.42 7.0 4.0 True
8760 Methyl-D9-choline C5H14NO 1.0 1.0 113.23 -0.32 20.23 5.0 5.0 True
8761 3,5-diiodothyropropionic acid C15H12I2O4 2.0 3.0 510.07 4.41 66.76 5.0 4.0 False
8762 Isopentyl 2-cyanoacrylate C9H13NO2 0.0 3.0 167.21 1.66 50.09 4.0 4.0 True
8763 Aclerastide C42H64N12O11 12.0 12.0 913.05 -1.51 379.74 27.0 4.0 False
8764 JNJ-41443532 C22H25F3N4O3S 3.0 6.0 482.53 2.52 94.56 6.0 4.0 True
8765 BMS-184476 C49H55NO14S 3.0 15.0 914.04 5.08 210.29 13.0 4.0 False
8766 Aleplasinin C28H27NO3 1.0 3.0 425.53 6.23 59.3 5.0 4.0 False
8767 Onapristone C29H39NO3 2.0 4.0 449.64 5.16 60.77 5.0 4.0 False
8768 Zelavespib C18H21IN6O2S 2.0 9.0 512.38 3.28 100.11 7.0 5.0 False
8769 CP-609754 C29H22ClN3O2 1.0 5.0 479.97 4.86 60.05 4.0 3.0 True
8770 Tedatioxetine C18H21NS 1.0 2.0 283.44 4.61 12.03 3.0 5.0 True
8771 Olumacostat glasaretil C26H43NO7 0.0 7.0 481.63 5.54 95.28 20.0 4.0 False
8772 Nelivaptan C30H32ClN3O8S 1.0 9.0 630.12 2.87 125.92 8.0 4.0 False
8773 AZD-2066 C19H16ClN5O2 0.0 7.0 381.82 4.33 78.86 5.0 5.0 True
8774 Givinostat C24H27N3O4 3.0 5.0 421.5 4.55 90.9 8.0 4.0 True
8775 Tocotrienol C26H38O2 1.0 2.0 382.59 7.68 29.46 9.0 5.0 False
8776 Nona-arginine C54H110N36O10 37.0 19.0 1423.72 -11.35 853.22 53.0 4.0 False
8777 Ibipinabant C23H20Cl2N4O2S 1.0 3.0 487.41 4.76 74.13 4.0 4.0 True
8778 L-deprenyl-D2 C-11 C13H17N 0.0 1.0 188.3 2.18 3.24 4.0 4.0 True
8779 Bardoxolone C31H41NO4 1.0 4.0 491.67 6.29 95.23 1.0 4.0 False
8780 GSK-376501 C32H37NO6 1.0 6.0 531.65 6.4 79.15 12.0 5.0 False
8781 Patidegib C29H48N2O3S 2.0 4.0 504.78 5.03 67.43 2.0 4.0 False
8782 JNJ-42396302 C19H23N5O2 0.0 7.0 353.43 2.13 64.78 5.0 5.0 True
8783 AFN-1252 C22H21N3O3 1.0 4.0 375.43 3.69 75.44 4.0 4.0 True
8784 SJ-733 C24H16F4N4O2 1.0 4.0 468.41 4.57 86.09 4.0 4.0 True
8785 Samatasvir C47H48N8O6S2 4.0 10.0 885.08 9.37 174.64 11.0 4.0 False
8786 Urapidil C20H29N5O3 1.0 8.0 387.48 0.72 71.74 7.0 4.0 True
8787 Naveglitazar C25H26O6 1.0 5.0 422.48 4.97 74.22 12.0 5.0 False
8788 Letrazuril C17H9Cl2FN4O2 1.0 5.0 391.19 3.02 91.54 3.0 4.0 True
8789 Indantadol C11H14N2O 2.0 2.0 190.25 0.23 55.12 3.0 4.0 True
8790 Isoquercetin C21H20O12 8.0 12.0 464.38 -0.54 210.51 4.0 5.0 False
8791 Emapunil C23H23N5O2 0.0 6.0 401.47 2.85 73.02 6.0 4.0 True
8792 Protionamide C9H12N2S 1.0 2.0 180.28 1.67 38.91 3.0 5.0 True
8793 Metenkefalin C27H35N5O7S 7.0 8.0 573.67 -0.46 199.95 16.0 4.0 False
8794 4SC-203 C33H38N8O4S 3.0 11.0 642.79 5.97 126.0 11.0 4.0 False
8795 Rolofylline C20H28N4O2 1.0 5.0 356.47 2.78 72.68 5.0 4.0 True
8796 Beloranib C29H41NO6 0.0 7.0 499.65 4.26 73.06 11.0 4.0 False
8797 Icaritin C21H20O6 3.0 6.0 368.39 4.09 100.13 4.0 4.0 True
8798 ATX-914 C29H23BrN4O2 0.0 6.0 539.43 5.95 69.9 6.0 3.0 False
8799 Lurbinectedin C41H44N4O10S 4.0 14.0 784.89 4.19 164.28 3.0 4.0 False
8800 PF-04995274 C23H32N2O6 1.0 8.0 432.52 2.63 86.42 7.0 5.0 True
8801 Modufolin C20H23N7O6 6.0 9.0 457.45 -0.52 193.98 7.0 4.0 False
8802 Soblidotin C39H67N5O6 2.0 7.0 701.99 3.99 120.52 20.0 4.0 False
8803 Relamorelin C43H50N8O5S 8.0 8.0 790.99 2.59 199.34 15.0 4.0 False
8804 WP 1066 C17H14BrN3O 1.0 3.0 356.22 3.63 65.78 4.0 4.0 True
8805 Intepirdine C19H19N3O2S 1.0 5.0 353.45 2.48 62.3 3.0 4.0 True
8806 Salirasib C22H30O2S 1.0 2.0 358.55 6.9 37.3 10.0 5.0 False
8807 Mubritinib C25H23F3N4O2 0.0 6.0 468.48 6.06 65.97 10.0 5.0 False
8808 K-134 C22H29N3O4 3.0 4.0 399.49 2.77 94.66 7.0 4.0 True
8809 PHA-793887 C19H31N5O2 2.0 4.0 361.49 2.31 81.33 4.0 4.0 True
8810 Vesatolimod C22H30N6O2 2.0 7.0 410.52 2.79 96.61 8.0 4.0 True
8811 Azeliragon C32H38ClN3O2 0.0 5.0 532.13 8.44 39.52 14.0 5.0 False
8812 LY-2584702 C21H19F4N7 1.0 6.0 445.42 4.3 75.52 3.0 5.0 True
8813 UK-432097 C40H47N11O6 7.0 13.0 777.89 1.92 220.78 14.0 4.0 False
8814 Gusperimus C17H37N7O3 8.0 6.0 387.53 -1.31 178.38 17.0 4.0 False
8815 Ritanserin C27H25F2N3OS 0.0 5.0 477.58 5.48 37.61 5.0 4.0 False
8816 CE-326597 C37H34N6O2 1.0 5.0 594.72 6.53 87.12 8.0 4.0 False
8817 Phenethyl Isothiocyanate C9H9NS 0.0 2.0 163.25 2.33 12.36 3.0 5.0 True
8818 BMS-582949 C22H26N6O2 3.0 6.0 406.49 3.12 100.42 7.0 4.0 True
8819 Methylselenocysteine C4H9NO2Se 2.0 2.0 182.08 -0.43 63.32 3.0 5.0 True
8820 Solamargine C45H73NO15 9.0 16.0 868.07 0.81 238.48 7.0 5.0 False
8821 Velusetrag C25H36N4O5S 2.0 7.0 504.65 1.56 111.95 8.0 4.0 False
8822 Omipalisib C25H17F2N5O3S 1.0 7.0 505.51 4.84 106.96 6.0 4.0 False
8823 Spiradoline C22H30Cl2N2O2 0.0 3.0 425.4 4.56 32.78 4.0 4.0 True
8824 Cenerimod C25H31N3O5 2.0 8.0 453.54 4.07 110.73 9.0 5.0 True
8825 Seletalisib C23H14ClF3N6O 1.0 6.0 482.85 5.24 90.53 4.0 5.0 False
8826 AR-42 C18H20N2O3 3.0 3.0 312.37 3.18 78.43 5.0 4.0 True
8827 Sulprostone C23H31NO7S 3.0 7.0 465.57 1.74 130.0 12.0 4.0 False
8828 Tributyrin C15H26O6 0.0 6.0 302.37 2.38 78.9 11.0 4.0 False
8829 Perazine C20H25N3S 0.0 4.0 339.51 3.93 9.72 4.0 5.0 True
8830 LTX-109 C43H69N11O3 11.0 6.0 788.1 3.79 252.91 18.0 4.0 False
8831 Pilsicainide C17H24N2O 1.0 2.0 272.39 3.26 32.34 3.0 4.0 True
8832 Sotagliflozin C21H25ClO5S 3.0 6.0 424.95 3.17 79.15 6.0 5.0 True
8833 Nerispirdine C17H18FN3 0.0 3.0 283.35 4.16 21.06 4.0 5.0 True
8834 MSX-122 C16H16N6 2.0 6.0 292.35 2.49 75.62 6.0 5.0 True
8835 NB-001 C12H20N6O 3.0 7.0 264.33 0.16 101.88 8.0 5.0 True
8836 Mibampator C21H30N2O4S2 2.0 4.0 438.62 2.88 92.34 10.0 4.0 False
8837 Turofexorate isopropyl C25H24F2N2O3 1.0 3.0 438.47 5.17 62.4 3.0 4.0 False
8838 Nivocasan C21H22FN3O5 2.0 7.0 415.42 1.84 110.11 5.0 4.0 True
8839 RO-5028442 C25H28ClN3O2 0.0 4.0 437.97 4.52 37.71 4.0 4.0 True
8840 AZD-7295 C32H35F3N4O5S 2.0 6.0 644.72 5.71 108.05 11.0 4.0 False
8841 Felcisetrag C25H37N5O3 2.0 5.0 455.6 3.61 90.56 6.0 4.0 True
8842 Perfosfamide C7H15Cl2N2O4P 2.0 4.0 293.09 1.7 71.03 6.0 4.0 True
8843 Fenpropidin C19H31N 0.0 1.0 273.46 4.65 3.24 4.0 5.0 True
8844 ASP-3026 C29H40N8O3S 2.0 11.0 580.76 3.77 115.82 9.0 4.0 False
8845 Dolastatin 10 C42H68N6O6S 2.0 9.0 785.11 5.19 133.41 21.0 4.0 False
8846 Daporinad C24H29N3O2 1.0 3.0 391.51 3.93 62.3 8.0 4.0 True
8847 Firategrast C27H27F2NO6 2.0 5.0 499.51 4.61 94.09 11.0 4.0 False
8848 Dipraglurant C16H12FN3 0.0 3.0 265.29 2.85 30.19 2.0 4.0 True
8849 Etanidazole C7H10N4O4 2.0 6.0 214.18 -1.1 110.29 5.0 4.0 True
8850 Bindarit C19H20N2O3 1.0 4.0 324.38 3.46 64.35 6.0 5.0 True
8851 CC-115 C16H16N8O 2.0 7.0 336.36 1.41 112.58 3.0 4.0 True
8852 DTP-348 C6H11N5O4S 2.0 6.0 249.25 -1.11 133.15 5.0 4.0 True
8853 Amuvatinib C23H21N5O3S 1.0 7.0 447.52 3.3 75.89 3.0 5.0 True
8854 Z-160 C32H32N2O 0.0 2.0 460.62 6.14 23.55 7.0 5.0 False
8855 CGI-1842 C22H20BrN5O2 3.0 5.0 466.34 5.08 94.2 5.0 4.0 False
8856 GSK-690693 C21H27N7O3 3.0 10.0 425.49 1.58 137.14 5.0 4.0 True
8857 AKN-028 C17H14N6 3.0 5.0 302.34 3.35 92.51 3.0 5.0 True
8858 LTX-315 C78H106N18O9 18.0 15.0 1439.82 3.33 479.38 46.0 4.0 False
8859 Butylphthalide C12H14O2 0.0 2.0 190.24 3.09 26.3 3.0 4.0 True
8860 N-omega-nitro-L-arginine methyl ester C7H15N5O4 4.0 6.0 233.23 -1.43 143.37 6.0 3.0 False
8861 Malic acid C4H6O5 3.0 3.0 134.09 -1.09 94.83 3.0 5.0 True
8862 Bucindolol C22H25N3O2 3.0 4.0 363.46 3.39 81.07 8.0 5.0 True
8863 Racivir C8H10FN3O3S 3.0 7.0 247.25 -0.21 91.36 2.0 4.0 True
8864 Iodide I 0.0 0.0 126.9 -3.0 0.0 0.0 13.0 True
8865 Zoptarelin doxorubicin C91H117N19O26 23.0 29.0 1893.04 -2.79 713.37 46.0 4.0 False
8866 TAK-901 C28H32N4O3S 2.0 5.0 504.66 4.62 95.16 5.0 4.0 False
8867 Pelitrexol C20H25N5O6S 6.0 8.0 463.52 0.99 187.5 9.0 4.0 False
8868 Atreleuton C16H15FN2O2S 2.0 3.0 318.37 2.99 66.56 3.0 4.0 True
8869 GW-493838 C21H21ClFN7O4 3.0 11.0 489.9 3.03 144.24 4.0 5.0 False
8870 Timcodar C43H45ClN4O6 0.0 8.0 749.31 7.07 111.16 18.0 4.0 False
8871 Rabacfosadine C21H35N8O6P 4.0 12.0 526.54 1.23 184.61 15.0 4.0 False
8872 MK-1496 C14H24N2O 3.0 3.0 236.36 2.13 58.28 4.0 5.0 True
8873 Opaganib C23H25ClN2O 1.0 2.0 380.92 4.89 41.99 4.0 4.0 True
8874 Methyl isocyanate C2H3NO 0.0 2.0 57.05 -0.05 29.43 0.0 6.0 True
8875 Cicletanine C14H12ClNO2 1.0 3.0 261.71 3.37 42.35 1.0 5.0 True
8876 Gaxilose C11H20O10 7.0 10.0 312.27 -4.92 177.14 7.0 5.0 False
8877 Lometrexol C21H25N5O6 6.0 7.0 443.46 0.62 187.5 9.0 4.0 False
8878 Lafutidine C22H29N3O4S 1.0 6.0 431.56 2.66 84.67 11.0 4.0 False
8879 Hydroxytyrosol C8H10O3 3.0 3.0 154.16 0.63 60.69 2.0 5.0 True
8880 AZD-8055 C25H31N5O4 1.0 9.0 465.55 2.64 93.07 5.0 5.0 True
8881 E-6005 C26H24N4O5 2.0 8.0 472.5 4.39 111.67 7.0 4.0 True
8882 Somatoprim C60H74N12O10 12.0 11.0 1123.33 1.34 344.93 15.0 4.0 False
8883 Rivipansel C58H74N6O31S3 15.0 27.0 1447.44 -2.92 574.59 29.0 4.0 False
8884 Higenamine C16H17NO3 4.0 4.0 271.32 2.23 72.72 2.0 5.0 True
8885 Quinfamide C16H13Cl2NO4 0.0 4.0 354.19 3.58 59.75 3.0 4.0 True
8886 Balaglitazone C20H17N3O4S 1.0 7.0 395.44 2.41 90.29 5.0 4.0 True
8887 SCH-486757 C24H23Cl2N3O 1.0 4.0 440.37 5.39 49.25 4.0 5.0 False
8888 Benserazide C10H15N3O5 7.0 7.0 257.25 -1.76 148.07 5.0 4.0 False
8889 NS-018 C21H20FN7 2.0 7.0 389.44 4.33 80.55 6.0 5.0 True
8890 Furaprevir C47H56N6O10S 3.0 12.0 897.06 6.61 208.36 10.0 4.0 False
8891 Norethandrolone C20H30O2 1.0 2.0 302.46 4.27 37.3 1.0 4.0 True
8892 Dinoprost C20H34O5 4.0 4.0 354.49 3.04 97.99 12.0 5.0 False
8893 Laninamivir C13H22N4O7 7.0 7.0 346.34 -2.92 187.22 7.0 5.0 False
8894 Boscalid C18H12Cl2N2O 1.0 2.0 343.21 5.31 41.99 3.0 4.0 False
8895 p-Quaterphenyl C24H18 0.0 0.0 306.41 6.69 0.0 3.0 5.0 False
8896 CMX-2043 C16H26N2O6S2 4.0 6.0 406.53 1.64 132.8 12.0 4.0 False
8897 MRX-I C18H15F3N4O4 1.0 7.0 408.34 2.82 87.91 5.0 4.0 True
8898 Relenopride C24H30ClFN4O4 3.0 6.0 492.98 3.74 119.91 9.0 4.0 True
8899 Laniquidar C37H36N4O3 0.0 7.0 584.72 6.49 69.48 7.0 4.0 False
8900 CHF-6001 C30H30Cl2F2N2O8S 1.0 8.0 687.55 6.32 127.1 15.0 4.0 False
8901 Picropodophyllin C22H22O8 1.0 8.0 414.41 2.41 92.68 4.0 5.0 True
8902 Dichloroisoproterenol C11H15Cl2NO 2.0 2.0 248.15 3.02 32.26 4.0 5.0 True
8903 Daniquidone C15H11N3O 1.0 3.0 249.27 2.32 58.69 0.0 4.0 True
8904 Ataciguat C21H19Cl2N3O6S3 2.0 7.0 576.5 4.13 121.88 7.0 4.0 False
8905 GSK-1004723 C39H49ClN4O2 0.0 6.0 641.3 7.77 50.6 14.0 4.0 False
8906 Trifarotene C29H33NO4 2.0 4.0 459.59 5.99 70.0 7.0 5.0 False
8907 BK-MDA C10H11NO3 1.0 4.0 193.2 0.95 61.55 2.0 4.0 True
8908 AN-2718 C7H6BClO2 1.0 2.0 168.39 0.56 29.46 0.0 5.0 True
8909 Palomid 529 C24H22O6 1.0 6.0 406.43 4.6 78.13 6.0 4.0 True
8910 Radium Ra-223 Ra 0.0 0.0 223.02 0.0 0.0 0.0 13.0 True
8911 Terpinen-4-ol C10H18O 1.0 1.0 154.25 2.5 20.23 1.0 5.0 True
8912 Zoliflodacin C22H22FN5O7 2.0 9.0 487.44 1.2 143.31 1.0 4.0 False
8913 NM-3 C13H12O6 2.0 5.0 264.23 1.7 96.97 3.0 4.0 True
8914 GSI-136 C11H18ClNO3S2 2.0 4.0 311.86 2.48 66.4 7.0 4.0 True
8915 Perflubutane C4F10 0.0 0.0 238.02 3.38 0.0 1.0 5.0 True
8916 Tecarfarin C21H14F6O5 1.0 5.0 460.33 5.13 76.74 4.0 4.0 False
8917 Lefamulin C28H45NO5S 3.0 7.0 507.74 3.87 109.85 5.0 4.0 False
8918 Indoximod C12H14N2O2 2.0 3.0 218.26 1.13 68.25 3.0 5.0 True
8919 Amithiozone C10H12N4OS 3.0 3.0 236.3 0.81 79.51 3.0 4.0 True
8920 Cebranopadol C24H27FN2O 1.0 2.0 378.49 5.11 28.26 2.0 5.0 False
8921 Gabexate C16H23N3O4 3.0 5.0 321.38 1.81 114.5 9.0 4.0 True
8922 Prednimustine C35H45Cl2NO6 2.0 7.0 646.65 5.42 104.14 12.0 4.0 False
8923 Tandospirone C21H29N5O2 0.0 6.0 383.5 1.41 69.64 6.0 4.0 True
8924 Secnidazole C7H11N3O3 1.0 5.0 185.18 0.48 81.19 3.0 4.0 True
8925 Grapiprant C26H29N5O3S 2.0 6.0 491.62 4.14 105.98 7.0 4.0 True
8926 UK-500001 C26H24F3N3O4 3.0 5.0 499.49 4.78 100.55 6.0 4.0 True
8927 Tetrasul C12H6Cl4S 0.0 1.0 324.06 6.45 0.0 2.0 5.0 False
8928 Pirnabine C19H24O3 0.0 3.0 300.4 4.66 35.53 1.0 5.0 True
8929 Oleandrin C32H48O9 2.0 9.0 576.73 3.68 120.75 5.0 4.0 False
8930 Reproterol C18H23N5O5 4.0 10.0 389.41 -0.44 134.54 7.0 4.0 True
8931 Pyroxamide C13H19N3O3 3.0 4.0 265.31 1.87 91.32 8.0 4.0 True
8932 PF-04217903 C19H16N8O 1.0 9.0 372.39 1.67 107.43 5.0 5.0 True
8933 Etalocib C33H33FO6 2.0 5.0 544.62 8.05 85.22 13.0 5.0 False
8934 MK-0752 C21H21ClF2O4S 1.0 3.0 442.91 5.34 71.44 6.0 4.0 False
8935 DA-6886 C19H27ClN6O2 2.0 7.0 406.92 2.05 98.3 8.0 4.0 True
8936 BMS-908662 C24H19ClN4O4 3.0 5.0 462.89 4.56 107.55 3.0 4.0 True
8937 Apricitabine C8H11N3O3S 2.0 7.0 229.26 -0.59 90.37 2.0 4.0 True
8938 Timonacic C4H7NO2S 2.0 3.0 133.17 -0.27 49.33 1.0 4.0 True
8939 NVP-LEQ-506 C25H32N6O 1.0 7.0 432.57 3.42 78.27 5.0 5.0 True
8940 LY-377604 C31H32N4O4 4.0 6.0 524.62 4.96 122.49 11.0 5.0 False
8941 Tantalum Ta 0.0 0.0 180.95 -0.0 0.0 0.0 13.0 True
8942 Actinium Ac 0.0 0.0 227.0 0.0 0.0 0.0 13.0 True
8943 Rimeporide C11H15N3O5S2 3.0 6.0 333.39 -0.57 147.25 3.0 4.0 False
8944 Sivelestat C20H22N2O7S 3.0 6.0 434.47 2.25 138.87 7.0 4.0 True
8945 Melarsoprol C12H15AsN6OS2 4.0 9.0 398.35 0.32 122.97 4.0 5.0 True
8946 Etelcalcetide C38H73N21O10S2 22.0 16.0 1048.27 -7.23 557.71 36.0 4.0 False
8947 Pradigastat C25H24F3N3O2 2.0 4.0 455.48 6.65 75.11 6.0 4.0 False
8948 Benperidol C22H24FN3O2 1.0 5.0 381.45 4.18 58.36 6.0 4.0 True
8949 Intoplicine C21H24N4O 3.0 4.0 348.45 4.25 64.18 5.0 5.0 True
8950 Eliprodil C20H23ClFNO 1.0 2.0 347.86 4.47 23.47 5.0 5.0 True
8951 Buthionine sulfoximine C8H18N2O3S 3.0 4.0 222.31 0.64 104.24 7.0 3.0 True
8952 Dianhydrogalactitol C6H10O4 2.0 4.0 146.14 -1.49 65.52 3.0 5.0 True
8953 Quizartinib C29H32N6O4S 2.0 9.0 560.68 5.86 106.16 7.0 4.0 False
8954 Mavatrep C25H21F3N2O 2.0 2.0 422.45 6.65 48.91 4.0 5.0 False
8955 GS-9256 C46H56ClF2N6O8PS 4.0 11.0 957.48 9.55 181.31 11.0 4.0 False
8956 Oxatomide C27H30N4O 1.0 4.0 426.56 4.13 44.27 7.0 5.0 True
8957 AV-101 C10H11ClN2O3 3.0 4.0 242.66 0.91 106.41 4.0 4.0 True
8958 Omigapil C19H17NO 0.0 2.0 275.35 3.9 12.47 3.0 4.0 True
8959 Indole-3-carbinol C9H9NO 2.0 1.0 147.18 1.66 36.02 1.0 5.0 True
8960 Ombrabulin C21H26N2O6 3.0 7.0 402.45 2.15 112.27 9.0 4.0 True
8961 Eltoprazine C12H16N2O2 1.0 4.0 220.27 0.87 33.73 1.0 5.0 True
8962 Lavoltidine C19H29N5O2 2.0 7.0 359.47 2.17 75.44 9.0 5.0 True
8963 Namodenoson C18H18ClIN6O4 4.0 9.0 544.74 1.06 134.42 5.0 4.0 False
8964 GSK-1521498 C24H20F2N4 2.0 3.0 402.45 4.67 53.6 5.0 5.0 True
8965 Tazemetostat C34H44N4O4 2.0 6.0 572.75 4.73 86.9 9.0 4.0 False
8966 Ezutromid C19H15NO3S 0.0 4.0 337.4 4.44 60.17 3.0 4.0 True
8967 Velneperit C17H24F3N3O3S 2.0 4.0 407.46 3.32 88.16 4.0 4.0 True
8968 Dihydrexidine C17H17NO2 3.0 3.0 267.33 2.65 52.49 0.0 5.0 True
8969 MGB-BP-3 C36H37N7O4 3.0 8.0 631.74 4.65 122.52 10.0 4.0 False
8970 Raluridine C9H10ClFN2O4 2.0 5.0 264.64 -0.19 84.32 2.0 4.0 True
8971 TD-139 C28H30F2N6O8S 6.0 15.0 648.65 -0.12 201.26 8.0 5.0 False
8972 PSI-352938 C16H23FN5O6P 1.0 11.0 431.36 2.38 132.84 5.0 4.0 False
8973 MK-7622 C25H25N3O2 1.0 5.0 399.49 4.32 68.01 3.0 5.0 True
8974 TT-301 C23H21N7 0.0 7.0 395.47 3.32 70.93 4.0 5.0 True
8975 Irdabisant C18H23N3O2 1.0 4.0 313.4 2.69 58.22 6.0 4.0 True
8976 Fiacitabine C9H11FIN3O4 3.0 7.0 371.11 -0.98 110.6 2.0 4.0 True
8977 Trofosfamide C9H18Cl3N2O2P 0.0 2.0 323.59 2.84 32.78 7.0 4.0 True
8978 DEBIO-1347 C20H16N6O 3.0 5.0 356.39 3.35 105.38 3.0 4.0 True
8979 ZSTK-474 C19H21F2N7O2 0.0 9.0 417.42 1.82 81.43 4.0 5.0 True
8980 Samarium Sm-153 Sm 0.0 0.0 152.92 0.0 0.0 0.0 13.0 True
8981 LY-2334737 C17H25F2N3O5 3.0 7.0 389.4 1.28 113.68 8.0 4.0 True
8982 Mannose C6H12O6 5.0 6.0 180.16 -3.38 118.22 5.0 5.0 True
8983 Emicerfont C22H24N6O2 1.0 6.0 404.47 3.12 75.52 4.0 5.0 True
8984 Nicoboxil C12H17NO3 0.0 4.0 223.27 2.06 48.42 7.0 4.0 True
8985 Nolatrexed C14H12N4OS 2.0 5.0 284.34 2.36 84.66 2.0 4.0 True
8986 MGL-3196 C17H12Cl2N6O4 2.0 8.0 435.23 2.1 146.52 4.0 4.0 False
8987 Mitolactol C6H12Br2O4 4.0 4.0 307.97 -0.78 80.92 5.0 5.0 True
8988 T-62 C15H14ClNOS 1.0 3.0 291.8 4.09 43.09 2.0 4.0 True
8989 Pinometostat C30H42N8O3 4.0 10.0 562.72 3.32 151.23 8.0 5.0 False
8990 Chlorsulfaquinoxaline C14H11ClN4O2S 2.0 5.0 334.79 2.67 97.97 3.0 4.0 True
8991 Gallopamil C28H40N2O5 0.0 7.0 484.64 5.1 73.18 14.0 5.0 False
8992 Ozenoxacin C21H21N3O3 2.0 5.0 363.42 3.76 84.22 4.0 4.0 True
8993 Crolibulin C18H17BrN4O3 3.0 7.0 417.26 2.85 129.54 3.0 5.0 True
8994 Cafedrine C18H23N5O3 2.0 8.0 357.41 0.15 94.08 6.0 4.0 True
8995 Theodrenaline C17H21N5O5 4.0 10.0 375.39 -0.83 134.54 6.0 4.0 True
8996 GET-73 C13H16F3NO2 1.0 2.0 275.27 2.75 38.33 6.0 4.0 True
8997 JNJ-39220675 C21H24FN3O2 0.0 4.0 369.44 3.71 45.67 4.0 4.0 True
8998 Opipramol C23H29N3O 1.0 4.0 363.51 3.31 29.95 6.0 5.0 True
8999 Fenobam C11H11ClN4O2 2.0 3.0 266.69 1.29 73.8 1.0 4.0 True
9000 RO-4987655 C20H19F3IN3O5 3.0 6.0 565.29 3.16 100.13 8.0 4.0 False
9001 Granotapide C39H37F3N2O8 1.0 8.0 718.72 6.48 128.31 13.0 4.0 False
9002 Remogliflozin etabonate C26H38N2O9 3.0 11.0 522.6 2.51 141.73 10.0 4.0 False
9003 Quercetin-3'-O-phosphate C15H11O10P 6.0 8.0 382.22 1.75 177.89 3.0 4.0 False
9004 Isoxaflutole C15H12F3NO4S 0.0 5.0 359.33 3.21 77.24 4.0 4.0 True
9005 Nikkomycin Z C20H25N5O10 8.0 12.0 495.45 -3.48 250.32 8.0 4.0 False
9006 Helium He-3 He 0.0 0.0 3.02 0.0 0.0 0.0 13.0 True
9007 Darolutamide C19H19ClN6O2 3.0 6.0 398.85 2.67 119.62 6.0 4.0 True
9008 Lactitol C12H24O11 9.0 11.0 344.31 -5.76 200.53 8.0 5.0 False
9009 Phloroglucinol C6H6O3 3.0 3.0 126.11 0.8 60.69 0.0 5.0 True
9010 Dihydralazine C8H10N6 4.0 6.0 190.21 0.2 101.88 2.0 5.0 True
9011 8-cyclopentyl-1,3-dipropylxanthine C16H24N4O2 1.0 5.0 304.39 2.36 72.68 5.0 4.0 True
9012 Doxifluridine C9H11FN2O5 3.0 6.0 246.19 -1.69 104.55 1.0 4.0 True
9013 Didox C7H7NO4 4.0 4.0 169.14 0.22 89.79 1.0 4.0 True
9014 PF-03382792 C23H32FN3O4 2.0 5.0 433.52 2.41 82.11 4.0 4.0 True
9015 Pivagabine C9H17NO3 2.0 2.0 187.24 1.01 66.4 4.0 4.0 True
9016 Methylprednisone C22H28O5 2.0 5.0 372.46 2.01 91.67 2.0 4.0 True
9017 Terizidone C14H14N4O4 2.0 6.0 302.29 -0.62 101.38 4.0 5.0 True
9018 Delparantag C56H79N13O12 13.0 17.0 1126.33 2.81 413.81 35.0 4.0 False
9019 5-fluoro-2'-deoxycytidine C9H12FN3O4 3.0 7.0 245.21 -1.39 110.6 2.0 4.0 True
9020 Prothipendyl C16H19N3S 0.0 4.0 285.42 3.64 19.37 4.0 5.0 True
9021 IOWH-032 C22H15Br2N3O4 2.0 6.0 545.19 5.69 97.48 6.0 4.0 False
9022 INCB-9471 C30H40F3N5O2 0.0 6.0 559.68 4.82 61.8 5.0 4.0 False
9023 Leukotriene B4 C20H32O4 3.0 3.0 336.47 4.16 77.76 14.0 5.0 False
9024 CP-547632 C20H24BrF2N5O3S 3.0 6.0 532.41 3.86 109.58 10.0 4.0 False
9025 CCX-354 C22H22ClN7O2 1.0 7.0 451.92 2.83 92.17 5.0 4.0 True
9026 Lerisetron C18H20N4 1.0 4.0 292.39 2.49 33.09 3.0 5.0 True
9027 Silver Ag 0.0 0.0 107.87 -0.0 0.0 0.0 13.0 True
9028 Falnidamol C18H19ClFN7 2.0 7.0 387.85 3.46 78.86 4.0 5.0 True
9029 Mitoguazone C5H12N8 4.0 4.0 184.21 -2.11 153.52 3.0 5.0 False
9030 DONU C9H16ClN3O4 3.0 5.0 265.7 0.19 102.23 4.0 4.0 True
9031 Methylinositol C7H14O6 5.0 6.0 194.18 -3.18 110.38 1.0 5.0 True
9032 Levoglucose C6H12O6 5.0 6.0 180.16 -3.38 118.22 5.0 5.0 True
9033 Pactimibe C25H40N2O3 2.0 3.0 416.61 5.64 69.64 10.0 4.0 False
9034 Sepranolone C21H34O2 1.0 2.0 318.5 4.6 37.3 1.0 5.0 True
9035 Serlopitant C29H28F7NO2 0.0 3.0 555.53 7.68 29.54 5.0 4.0 False
9036 Roniciclib C18H21F3N4O3S 3.0 7.0 430.45 3.96 108.19 7.0 3.0 True
9037 Pyronaridine C29H32ClN5O2 2.0 7.0 518.06 6.09 73.75 7.0 5.0 False
9038 Simenepag isopropyl C26H35NO5S 1.0 6.0 473.64 5.64 76.07 12.0 4.0 False
9039 Pexidartinib C20H15ClF3N5 2.0 4.0 417.82 5.23 66.49 5.0 5.0 False
9040 Nepicastat C14H15F2N3S 2.0 3.0 295.36 3.01 46.74 2.0 4.0 True
9041 CHS-828 C19H22ClN5O 2.0 4.0 371.87 4.02 82.33 9.0 5.0 True
9042 XL-888 C29H37N5O3 3.0 6.0 503.65 4.22 117.42 9.0 4.0 False
9043 Silicon Si 0.0 0.0 28.09 -0.38 0.0 0.0 13.0 True
9044 Phthalocyanine C32H18N8 2.0 6.0 514.55 6.77 108.92 0.0 5.0 False
9045 Larotaxel C45H53NO14 3.0 14.0 831.91 4.47 210.29 9.0 4.0 False
9046 Quisinostat C21H26N6O2 3.0 7.0 394.48 2.09 95.31 6.0 4.0 True
9047 VS-5584 C17H22N8O 1.0 9.0 354.42 1.59 107.87 3.0 5.0 True
9048 Penclomedine C8H6Cl5NO2 0.0 3.0 325.41 4.23 31.35 2.0 5.0 True
9049 LY-518674 C23H27N3O4 2.0 5.0 409.49 3.35 97.21 9.0 5.0 True
9050 Neosaxitoxin C10H17N7O5 7.0 9.0 315.29 -3.54 193.75 2.0 4.0 False
9051 Icosabutate C24H38O3 1.0 2.0 374.57 6.79 46.53 17.0 5.0 False
9052 Deoxyspergualin C17H37N7O3 8.0 6.0 387.53 -1.31 178.38 17.0 4.0 False
9053 Bleomycin A6 C60H96N20O21S2 23.0 34.0 1497.68 -8.27 677.15 43.0 4.0 False
9054 Berkelium Bk 0.0 0.0 247.0 0.0 0.0 0.0 13.0 True
9055 MIP-1095 I-123 C19H25IN4O8 7.0 5.0 560.33 1.65 194.16 13.0 4.0 False
9056 Acteoside C29H36O15 9.0 15.0 624.59 -1.02 245.29 10.0 4.0 False
9057 Brilacidin C40H50F6N14O6 12.0 12.0 936.92 3.68 308.5 20.0 3.0 False
9058 PF-00217830 C26H30N4O2 1.0 5.0 430.55 4.1 57.7 7.0 5.0 True
9059 MK-6186 C21H12Cl2N6O 1.0 6.0 435.27 5.33 92.41 4.0 5.0 False
9060 PCI-27483 C26H24N6O9S 9.0 9.0 596.58 0.83 282.87 10.0 3.0 False
9061 Tinoridine C17H20N2O2S 1.0 5.0 316.43 3.07 55.56 4.0 4.0 True
9062 HKI-357 C31H29ClFN5O3 2.0 7.0 574.06 6.68 99.51 11.0 4.0 False
9063 Cortivazol C32H38N2O5 2.0 7.0 530.67 4.3 101.65 4.0 4.0 False
9064 Mavoglurant C19H23NO3 1.0 3.0 313.4 2.72 49.77 0.0 3.0 True
9065 Rebastinib C30H28FN7O3 3.0 7.0 553.6 6.05 123.06 6.0 4.0 False
9066 Cibinetide C51H84N16O21 21.0 19.0 1257.32 -8.57 620.54 42.0 4.0 False
9067 2,2-bis(4-hydroxy-3-tert-butylphenyl)propane C23H32O2 2.0 2.0 340.51 6.02 40.46 2.0 5.0 False
9068 Carbendazim C9H9N3O2 2.0 3.0 191.19 1.74 67.01 1.0 4.0 True
9069 4-isothioureidobutyronitrile C5H9N3S 2.0 3.0 143.22 0.92 73.66 3.0 4.0 True
9070 Diethylhomospermine C16H38N4 4.0 4.0 286.51 1.73 48.12 17.0 5.0 False
9071 AQX-1125 C20H35NO2 3.0 3.0 321.5 3.1 66.48 3.0 5.0 True
9072 LFF-571 C60H63N13O13S6 8.0 24.0 1366.64 9.15 369.33 16.0 4.0 False
9073 Hypericin C30H16O8 6.0 8.0 504.45 5.08 155.52 0.0 4.0 False
9074 LY-2300559 C26H26O6 3.0 5.0 434.49 4.91 104.06 9.0 5.0 True
9075 Dimiracetam C6H8N2O2 1.0 2.0 140.14 -0.94 49.41 0.0 5.0 True
9076 Henatinib C25H29FN4O4 3.0 5.0 468.53 2.04 97.9 5.0 4.0 True
9077 Apratastat C17H22N2O6S2 3.0 7.0 414.51 0.45 116.17 5.0 3.0 True
9078 123I-iodometomidate C13H13IN2O2 0.0 4.0 356.16 2.88 44.12 3.0 4.0 True
9079 LY-2874455 C21H19Cl2N5O2 2.0 6.0 444.32 4.76 88.85 7.0 5.0 True
9080 IPI-493 C28H39N3O8 4.0 9.0 545.63 1.72 180.27 3.0 4.0 False
9081 MK-8245 C17H16BrFN6O4 1.0 9.0 467.26 2.36 119.4 6.0 4.0 True
9082 Tiapride C15H24N2O4S 1.0 5.0 328.43 1.17 75.71 8.0 4.0 True
9083 Ornidazole C7H10ClN3O3 1.0 5.0 219.63 0.7 81.19 4.0 4.0 True
9084 Tucaresol C15H12O5 2.0 4.0 272.26 2.48 83.83 5.0 4.0 True
9085 Biapenem C15H18N4O4S 1.0 7.0 350.4 -1.89 102.37 4.0 4.0 True
9086 MK-0873 C25H18N4O3 1.0 5.0 422.44 2.31 90.93 3.0 3.0 True
9087 2'-fluoro-5-ethylarabinosyluracil C9H11FN2O5 3.0 6.0 246.19 -1.87 104.55 2.0 4.0 True
9088 Niobium Nb 0.0 0.0 92.91 -0.0 0.0 0.0 13.0 True
9089 Enecadin C21H28FN3O 0.0 4.0 357.47 4.63 38.25 8.0 5.0 True
9090 Foxy-5 C26H42N6O12S2 10.0 11.0 694.79 -2.69 286.5 24.0 4.0 False
9091 AG-24322 C23H20F2N6 3.0 4.0 418.45 4.86 82.28 5.0 5.0 True
9092 Ramatroban C21H21FN2O4S 2.0 4.0 416.47 3.09 88.4 6.0 4.0 True
9093 Glyceryl Trioleate C57H104O6 0.0 6.0 885.45 18.1 78.9 50.0 4.0 False
9094 Aminaphthone C18H15NO4 3.0 5.0 309.32 3.36 92.78 2.0 4.0 True
9095 Gandotinib C23H25ClFN7O 2.0 7.0 469.95 4.03 83.37 6.0 5.0 True
9096 Odalasvir C60H72N8O6 4.0 8.0 1001.29 11.08 174.64 10.0 4.0 False
9097 Fenoverine C26H25N3O3S 0.0 6.0 459.57 4.36 45.25 4.0 5.0 True
9098 Gossypol C30H30O8 6.0 8.0 518.56 6.38 155.52 5.0 5.0 False
9099 Tocladesine C10H11ClN5O6P 3.0 10.0 363.65 -0.16 154.84 1.0 4.0 False
9100 Pentavalent Antimony Sb 0.0 0.0 121.76 -0.38 0.0 0.0 13.0 True
9101 PAC-1 C23H28N4O2 2.0 5.0 392.5 2.39 68.17 8.0 4.0 True
9102 Lobaplatin C9H18N2O3Pt 2.0 5.0 397.33 -2.59 115.23 3.0 5.0 True
9103 Tirilazad C38H52N6O2 0.0 8.0 624.87 5.46 72.88 6.0 4.0 False
9104 CH-5132799 C15H19N7O3S 1.0 9.0 377.43 -0.33 127.43 3.0 4.0 True
9105 Upamostat C32H47N5O6S 3.0 7.0 629.82 4.34 154.63 11.0 4.0 False
9106 CP-195543 C24H19F3O4 2.0 3.0 428.41 5.36 66.76 4.0 5.0 False
9107 ACT-451840 C47H54N6O3 0.0 6.0 750.99 6.52 91.2 11.0 4.0 False
9108 Oteseconazole C23H16F7N5O2 1.0 7.0 527.4 4.63 85.95 8.0 5.0 False
9109 Irsogladine C9H7Cl2N5 2.0 5.0 256.1 2.01 90.71 1.0 5.0 True
9110 Methanesulfonyl Fluoride CH3FO2S 0.0 2.0 98.1 -0.08 34.14 0.0 4.0 True
9111 PF-03814735 C23H25F3N6O2 3.0 6.0 474.49 4.06 99.25 6.0 4.0 True
9112 CEP-37440 C30H38ClN7O3 4.0 9.0 580.13 3.84 114.88 9.0 4.0 False
9113 MLN8054 C25H15ClF2N4O2 2.0 5.0 476.87 5.87 87.47 4.0 4.0 False
9114 ME-344 C22H20O4 3.0 4.0 348.4 4.42 69.92 2.0 5.0 True
9115 Parthenolide C15H20O3 0.0 3.0 248.32 2.76 38.83 0.0 4.0 True
9116 Tramazoline C13H17N3 2.0 3.0 215.3 1.94 36.42 1.0 5.0 True
9117 LY-2811376 C15H14F2N4S 1.0 5.0 320.37 3.09 64.16 2.0 5.0 True
9118 Liarozole C17H13ClN4 1.0 3.0 308.77 4.05 46.5 3.0 5.0 True
9119 Rotigaptide C28H39N7O9 7.0 9.0 617.66 -3.39 240.57 12.0 4.0 False
9120 9-(N-methyl-L-isoleucine)-cyclosporin A C62H111N11O12 5.0 12.0 1202.63 3.27 278.8 15.0 4.0 False
9121 Nimustine C9H13ClN6O2 2.0 6.0 272.7 0.8 113.57 5.0 4.0 True
9122 Surinabant C23H23BrCl2N4O 1.0 4.0 522.27 6.3 50.16 5.0 4.0 False
9123 Creatinolfosfate C4H12N3O4P 4.0 3.0 197.13 -1.08 119.87 4.0 5.0 True
9124 GDC-0349 C24H32N6O3 2.0 7.0 452.56 2.27 91.85 5.0 4.0 True
9125 Macimorelin C26H30N6O3 6.0 4.0 474.57 1.84 144.9 10.0 4.0 False
9126 Menaquinone 7 C46H64O2 0.0 2.0 649.02 14.1 34.14 20.0 4.0 False
9127 Yttrium Y-90 Y 0.0 0.0 89.91 -0.0 0.0 0.0 13.0 True
9128 LCB01-0371 C14H17FN4O3 1.0 6.0 308.31 0.84 68.61 3.0 5.0 True
9129 KOSN-1724 C27H39NO6 2.0 7.0 473.61 4.57 109.86 2.0 4.0 True
9130 Roluperidone C22H23FN2O2 0.0 3.0 366.44 3.38 40.62 5.0 4.0 True
9131 Nefiracetam C14H18N2O2 1.0 2.0 246.31 1.86 49.41 3.0 4.0 True
9132 Talarozole C21H23N5S 1.0 6.0 377.52 5.66 55.63 7.0 5.0 False
9133 Pyritinol C16H20N2O4S2 4.0 8.0 368.48 2.57 106.7 7.0 5.0 True
9134 Lumefantrine co-artemether C346H378Cl33N11O16 6.0 17.0 3472.08 57.75 186.97 61.0 5.0 False
9135 Acoziborole C17H14BF4NO3 2.0 3.0 367.11 3.05 58.56 2.0 4.0 True
9136 Miridesap C16H24N2O6 2.0 4.0 340.38 0.7 115.22 7.0 4.0 True
9137 AZD-0424 C25H29ClN6O5 1.0 10.0 529.0 3.48 111.17 8.0 5.0 False
9138 Enoxolone C30H46O4 2.0 3.0 470.69 6.41 74.6 1.0 4.0 False
9139 Zidebactam C13H21N5O7S 4.0 7.0 391.41 -1.86 157.38 4.0 4.0 False
9140 Tiropramide C28H41N3O3 1.0 4.0 467.65 4.4 61.88 15.0 4.0 False
9141 Meclocycline C22H21ClN2O8 6.0 9.0 476.87 0.22 181.62 2.0 4.0 False
9142 TAK-593 C23H23N7O3 2.0 8.0 445.48 3.47 115.44 6.0 4.0 True
9143 Pruvanserin C22H21FN4O 1.0 3.0 376.44 3.18 63.13 4.0 4.0 True
9144 JTK-853 C28H23F7N6O4S2 1.0 9.0 704.65 5.22 117.62 8.0 4.0 False
9145 Gacyclidine C16H25NS 0.0 2.0 263.45 4.64 3.24 2.0 5.0 True
9146 1alpha-Hydroxyvitamin D5 C29H48O2 2.0 2.0 428.7 7.23 40.46 7.0 5.0 False
9147 CT-2584 C30H55N5O3 2.0 8.0 533.8 5.43 94.08 23.0 4.0 False
9148 Valnoctamide C8H17NO 1.0 1.0 143.23 1.54 43.09 4.0 5.0 True
9149 Biguanide C2H7N5 5.0 2.0 101.11 -1.64 111.77 0.0 4.0 True
9150 4SC-202 C23H21N5O3S 2.0 7.0 447.52 3.36 112.01 6.0 4.0 True
9151 AZD-8418 C19H20ClN3O3 0.0 4.0 373.84 3.45 66.65 4.0 4.0 True
9152 Camsirubicin C27H30N2O10 7.0 12.0 542.54 0.19 212.85 5.0 3.0 False
9153 X-396 C25H25Cl2FN6O3 2.0 7.0 547.42 4.28 113.68 6.0 4.0 False
9154 Resolvin E1 C20H30O5 4.0 4.0 350.46 2.91 97.99 13.0 5.0 False
9155 Glycovir C26H45NO8 0.0 9.0 499.65 3.95 108.44 16.0 4.0 False
9156 QGC-001 C8H20N2O6S4 4.0 8.0 368.52 -0.42 160.78 11.0 4.0 False
9157 Mephedrone C11H15NO 1.0 2.0 177.25 1.79 29.1 3.0 4.0 True
9158 PKI-179 C25H28N8O3 2.0 9.0 488.55 2.78 117.63 5.0 5.0 True
9159 Antimony Sb 0.0 0.0 121.76 -0.38 0.0 0.0 13.0 True
9160 Chromanol C14H20O2 1.0 2.0 220.31 3.42 29.46 0.0 5.0 True
9161 JNJ-38877605 C19H13F2N7 0.0 7.0 377.36 3.21 73.79 3.0 5.0 True
9162 Amitriptylinoxide C20H23NO 0.0 1.0 293.41 4.18 23.06 3.0 4.0 True
9163 Saroglitazar C25H29NO4S 1.0 5.0 439.58 5.3 60.69 11.0 5.0 False
9164 Norflurane C2H2F4 0.0 0.0 102.03 1.52 0.0 0.0 8.0 True
9165 Pentafluoropropane C3H3F5 0.0 0.0 134.05 2.2 0.0 1.0 5.0 True
9166 Paquinimod C21H22N2O3 1.0 4.0 350.42 3.47 62.54 4.0 4.0 True
9167 GSK-364735 C19H18FN3O4 3.0 6.0 371.37 1.09 104.45 5.0 4.0 True
9168 Deferitazole C18H25NO7S 2.0 8.0 399.47 1.79 106.81 12.0 5.0 False
9169 Hydroxypropyl tetrahydropyrantriol C8H16O5 4.0 5.0 192.21 -1.76 90.15 2.0 5.0 True
9170 Trabodenoson C15H20N6O6 3.0 11.0 380.36 0.01 157.69 6.0 5.0 False
9171 OTX-008 C52H72N8O8 4.0 12.0 937.2 2.59 166.28 24.0 4.0 False
9172 Troxerutin C33H42O19 10.0 19.0 742.68 -2.69 297.12 15.0 5.0 False
9173 Lusutrombopag C29H32Cl2N2O5S 2.0 6.0 591.56 8.52 97.75 13.0 4.0 False
9174 BMS-986115 C26H25F7N4O3 3.0 4.0 574.5 4.77 113.65 9.0 4.0 False
9175 Trimegestone C22H30O3 1.0 3.0 342.48 4.15 54.37 2.0 4.0 True
9176 Artemisinin C15H22O5 0.0 5.0 282.34 2.39 53.99 0.0 4.0 True
9177 Fluorine F-18 F 0.0 0.0 18.0 0.42 0.0 0.0 13.0 True
9178 AGN-201904 C25H25N3O8S2 1.0 10.0 559.62 3.07 146.91 10.0 4.0 False
9179 Fluindione C15H9FO2 0.0 2.0 240.23 2.99 34.14 1.0 4.0 True
9180 PM-060184 C31H45N3O7 3.0 7.0 571.72 4.51 146.05 14.0 4.0 False
9181 Neladenoson bialanate C35H34ClN7O4S2 2.0 12.0 716.29 5.94 167.25 13.0 4.0 False
9182 Levosalbutamol C13H21NO3 4.0 4.0 239.31 1.31 72.72 4.0 5.0 True
9183 Ambroxol acefyllinate C22H28Br2N6O5 4.0 10.0 616.31 1.71 157.4 5.0 4.0 False
9184 Calcium glubionate anhydrous C18H32CaO19 13.0 19.0 592.51 -9.7 334.05 15.0 4.0 False
9185 Methallenestril C18H22O3 1.0 2.0 286.37 4.45 46.53 5.0 5.0 True
9186 Fluciclovine (18F) C5H8FNO2 2.0 2.0 132.12 -0.1 63.32 1.0 5.0 True
9187 Levomenol C15H26O 1.0 1.0 222.37 4.23 20.23 4.0 5.0 True
9188 Parachlorophenol C6H5ClO 1.0 1.0 128.56 2.05 20.23 0.0 5.0 True
9189 Esculin C15H16O9 5.0 9.0 340.28 -1.32 149.82 3.0 4.0 False
9190 Inosine pranobex C52H78N10O17 13.0 20.0 1115.25 1.55 403.1 14.0 4.0 False
9191 Sodium lauryl sulfoacetate C14H27NaO5S 0.0 5.0 330.42 -0.0 83.5 13.0 4.0 False
9192 Clobetasone C22H26ClFO4 1.0 4.0 408.9 3.35 71.44 2.0 4.0 True
9193 Alphaprodine C16H23NO2 0.0 3.0 261.37 2.81 29.54 3.0 4.0 True
9194 Terpin hydrate C10H22O3 2.0 2.0 190.28 0.87 71.96 1.0 5.0 True
9195 Olmutinib C26H26N6O2S 2.0 8.0 486.6 5.1 82.62 7.0 4.0 False
9196 Ripasudil C15H18FN3O2S 1.0 4.0 323.39 1.75 62.3 2.0 4.0 True
9197 Zofenopril C22H23NO4S2 1.0 5.0 429.56 4.04 74.68 7.0 4.0 True
9198 Alclofenac C11H11ClO3 1.0 2.0 226.66 2.53 46.53 5.0 4.0 True
9199 Nandrolone C18H26O2 1.0 2.0 274.4 3.49 37.3 0.0 4.0 True
9200 Plecanatide C65H104N18O26S4 23.0 27.0 1681.91 -8.15 718.13 28.0 4.0 False
9201 Glyceryl 1-oleate C21H40O4 2.0 4.0 356.55 4.92 66.76 18.0 4.0 False
9202 Rhein C15H8O6 3.0 5.0 284.22 1.57 111.9 1.0 4.0 True
9203 Rheinanthrone C15H10O5 3.0 4.0 270.24 1.93 94.83 1.0 4.0 True
9204 4-methylumbelliferyl beta-D-glucoside C16H18O8 4.0 8.0 338.31 -0.72 129.59 3.0 4.0 True
9205 Inositol C6H12O6 6.0 6.0 180.16 -3.83 121.38 0.0 5.0 False
9206 Troleandomycin C41H67NO15 0.0 16.0 813.98 3.62 184.19 9.0 4.0 False
9207 Gluconic Acid C6H12O7 6.0 6.0 196.16 -3.49 138.45 5.0 5.0 False
9208 Methylbenactyzium C21H28NO3 1.0 3.0 342.46 2.95 46.53 8.0 4.0 True
9209 Daidzein C15H10O4 2.0 4.0 254.24 2.87 70.67 1.0 5.0 True
9210 Technetium Tc-99m etifenin C32H41N4O10Tc 3.0 11.0 739.61 -0.78 225.86 18.0 4.0 False
9211 Oxabolone cipionate C26H38O4 1.0 4.0 414.59 5.9 63.6 4.0 4.0 False
9212 Ethacridine C15H15N3O 3.0 3.0 253.31 2.78 74.89 2.0 5.0 True
9213 Phosphocreatine C4H10N3O5P 5.0 3.0 211.11 -1.38 133.95 3.0 4.0 True
9214 Piprozolin C14H22N2O3S 0.0 5.0 298.41 1.8 49.85 4.0 4.0 True
9215 Bamifylline C20H27N5O3 1.0 8.0 385.47 0.34 85.29 8.0 4.0 True
9216 Dimethyl carbate C11H14O4 0.0 4.0 210.23 0.77 52.6 2.0 4.0 True
9217 Teclozan C20H28Cl4N2O4 0.0 4.0 502.27 4.02 59.08 14.0 4.0 False
9218 Bamethan C12H19NO2 3.0 3.0 209.29 1.82 52.49 6.0 5.0 True
9219 Arginine glutamate C11H23N5O6 8.0 6.0 321.33 -2.08 225.84 9.0 5.0 False
9220 Prednylidene C22H28O5 3.0 5.0 372.46 1.72 94.83 2.0 4.0 True
9221 Bismuth subnitrate Bi5H9N4O22 0.0 21.0 1461.98 -4.57 563.3 0.0 5.0 False
9222 Sodium chlorite ClNaO2 0.0 2.0 90.44 -5.37 46.12 0.0 6.0 True
9223 Guanoxan C10H13N3O2 3.0 3.0 207.23 0.31 80.36 2.0 4.0 True
9224 Phenolsulfonphthalein C19H14O5S 2.0 5.0 354.38 3.11 83.83 2.0 4.0 True
9225 Butaperazine C24H31N3OS 0.0 5.0 409.6 4.91 26.79 7.0 4.0 True
9226 Sulfadicramide C11H14N2O3S 2.0 4.0 254.31 1.04 89.26 3.0 4.0 True
9227 Sulfobromophthalein C20H10Br4O10S2 4.0 8.0 794.04 5.1 175.5 4.0 4.0 False
9228 Oxolamine C14H19N3O 0.0 4.0 245.33 2.62 42.16 6.0 5.0 True
9229 Fentiazac C17H12ClNO2S 1.0 3.0 329.81 4.76 50.19 4.0 4.0 True
9230 Mandelic acid C8H8O3 2.0 2.0 152.15 0.8 57.53 2.0 5.0 True
9231 Medifoxamine C16H19NO2 0.0 3.0 257.33 3.03 21.7 6.0 5.0 True
9232 Ferrous aspartate C4H5FeNO4 1.0 5.0 186.93 -3.8 106.28 3.0 5.0 True
9233 Apronalide C9H16N2O2 2.0 2.0 184.24 1.03 72.19 4.0 4.0 True
9234 Tilbroquinol C10H8BrNO 1.0 2.0 238.08 3.01 33.12 0.0 5.0 True
9235 Fluocortin C22H27FO5 2.0 4.0 390.45 2.73 91.67 2.0 4.0 True
9236 Piperidione C9H15NO2 1.0 2.0 169.22 0.88 46.17 2.0 4.0 True
9237 Dibenzepin C18H21N3O 0.0 3.0 295.39 2.98 26.79 3.0 5.0 True
9238 Acetylleucine C8H15NO3 2.0 2.0 173.21 0.62 66.4 4.0 5.0 True
9239 Tribenoside C29H34O6 1.0 6.0 478.59 4.5 66.38 13.0 5.0 False
9240 Flosequinan C11H10FNO2S 0.0 3.0 239.27 1.42 39.07 1.0 4.0 True
9241 Enibomal C11H15BrN2O3 1.0 3.0 303.16 1.64 66.48 3.0 4.0 True
9242 Gestonorone C20H28O3 1.0 3.0 316.44 3.45 54.37 1.0 4.0 True
9243 Calcium lactate C6H10CaO6 2.0 6.0 218.22 -4.15 120.72 2.0 5.0 True
9244 Suxibuzone C24H26N2O6 1.0 5.0 438.48 3.57 104.22 10.0 4.0 False
9245 Alaproclate C13H18ClNO2 1.0 3.0 255.75 2.55 52.32 4.0 4.0 True
9246 Propanidid C18H27NO5 0.0 5.0 337.42 2.44 65.07 10.0 4.0 False
9247 Perboric acid BHO3 1.0 3.0 59.82 -0.56 46.53 1.0 5.0 True
9248 Stibophen C12H18Na5O23S4Sb 0.0 16.0 895.23 -25.85 541.54 4.0 4.0 False
9249 Clofoctol C21H26Cl2O 1.0 1.0 365.34 7.0 20.23 4.0 5.0 False
9250 Tuaminoheptane C7H17N 1.0 1.0 115.22 1.91 26.02 4.0 5.0 True
9251 Neltenexine C18H20Br2N2O2S 3.0 4.0 488.25 4.92 61.36 5.0 4.0 True
9252 Cymarin C30H44O9 3.0 9.0 548.67 2.43 131.75 5.0 4.0 False
9253 Bucladesine C18H24N5O8P 2.0 11.0 469.39 1.69 163.99 7.0 4.0 False
9254 Tiazofurine C9H12N2O5S 4.0 7.0 260.27 -1.6 125.9 3.0 4.0 True
9255 Aminomethylbenzoic acid C8H9NO2 2.0 2.0 151.16 0.84 63.32 2.0 5.0 True
9256 Thiram C6H12N2S4 0.0 4.0 240.44 2.06 6.48 0.0 4.0 True
9257 Quinupramine C21H24N2 0.0 2.0 304.44 4.02 6.48 1.0 5.0 True
9258 Pramiracetam C14H27N3O2 1.0 3.0 269.39 0.84 52.65 7.0 4.0 True
9259 Phthalylsulfathiazole C17H13N3O5S2 3.0 6.0 403.44 2.89 125.46 6.0 4.0 True
9260 Magnesium silicate MgO3Si 0.0 0.0 100.39 -1.12 85.5 0.0 6.0 True
9261 Methylmethionine chloride C6H14ClNO2S 2.0 2.0 199.7 -3.33 63.32 4.0 5.0 True
9262 Octopamine C8H11NO2 3.0 3.0 153.18 0.38 66.48 2.0 5.0 True
9263 Tropatepine C22H23NS 0.0 2.0 333.5 5.35 3.24 0.0 5.0 False
9264 Proxibarbal C10H14N2O4 3.0 4.0 226.23 -0.31 95.5 4.0 4.0 True
9265 Prifinium C22H28N 0.0 0.0 306.47 5.14 0.0 4.0 5.0 False
9266 Propatyl nitrate C6H11N3O9 0.0 9.0 269.17 0.01 157.11 10.0 5.0 False
9267 Clothiapine C18H18ClN3S 0.0 4.0 343.88 4.13 18.84 0.0 5.0 True
9268 Ferrous sulfate anhydrous FeO4S 0.0 4.0 151.91 -1.34 80.26 0.0 4.0 True
9269 Etofamide C19H20Cl2N2O5 0.0 5.0 427.28 4.56 81.91 10.0 4.0 False
9270 Ethyl chloride C2H5Cl 0.0 0.0 64.52 1.25 0.0 0.0 11.0 True
9271 Sitafloxacin C38H42Cl2F4N6O9 4.0 10.0 873.68 2.93 271.62 6.0 4.0 False
9272 Aceclidine C9H15NO2 0.0 3.0 169.22 0.64 29.54 1.0 4.0 True
9273 Penimepicycline C45H56N6O14S 9.0 17.0 937.04 -0.32 290.28 11.0 4.0 False
9274 Hexobendine C30H44N2O10 0.0 12.0 592.69 3.4 114.46 19.0 4.0 False
9275 Cefatrizine C18H18N6O5S2 5.0 9.0 462.51 0.04 174.53 7.0 4.0 False
9276 Ritiometan C7H10O6S3 3.0 6.0 286.35 0.72 111.9 9.0 4.0 True
9277 Acetarsol C8H10AsNO5 4.0 3.0 275.09 -1.09 106.86 2.0 4.0 True
9278 Dichlorobenzyl alcohol C7H6Cl2O 1.0 1.0 177.03 2.49 20.23 1.0 5.0 True
9279 Dibekacin C18H37N5O8 9.0 13.0 451.52 -5.27 247.94 6.0 5.0 False
9280 Meladrazine C11H23N7 2.0 6.0 253.35 0.27 86.43 6.0 5.0 True
9281 Sultopride C17H26N2O4S 1.0 5.0 354.47 1.7 75.71 7.0 4.0 True
9282 Micronomicin C20H41N5O7 8.0 12.0 463.58 -3.72 199.73 7.0 5.0 False
9283 Clorindione C15H9ClO2 0.0 2.0 256.69 3.5 34.14 1.0 4.0 True
9284 Idanpramine C24H29N3O4 1.0 5.0 423.51 2.99 71.11 7.0 4.0 True
9285 Benziodarone C17H12I2O3 1.0 3.0 518.09 5.14 50.44 3.0 4.0 False
9286 Bucetin C12H17NO3 2.0 3.0 223.27 1.79 58.56 5.0 4.0 True
9287 Carbocromen C20H27NO5 0.0 6.0 361.44 2.93 68.98 9.0 4.0 True
9288 Aluminium acetoacetate C12H15AlO9 0.0 9.0 330.23 -4.23 171.6 6.0 4.0 False
9289 Benzododecinium C21H38N 0.0 0.0 304.54 6.18 0.0 13.0 5.0 False
9290 Sulfaisodimidine C12H14N4O2S 2.0 5.0 278.34 1.48 97.97 3.0 4.0 True
9291 Meticrane C10H13NO4S2 1.0 4.0 275.35 0.36 94.3 1.0 4.0 True
9292 Etilamfetamine C11H17N 1.0 1.0 163.26 2.23 12.03 4.0 5.0 True
9293 Bumadizone C19H22N2O3 2.0 3.0 326.4 3.94 69.64 8.0 4.0 True
9294 Tromantadine C16H28N2O2 1.0 3.0 280.41 1.65 41.57 6.0 4.0 True
9295 Rimazolium C13H19N2O3 0.0 4.0 251.31 0.75 52.18 2.0 4.0 True
9296 Olaflur C27H60F2N2O3 3.0 5.0 498.78 5.52 67.17 27.0 5.0 False
9297 Cloridarol C15H11ClO2 1.0 2.0 258.7 4.17 33.37 2.0 5.0 True
9298 Pimethixene C19H19NS 0.0 2.0 293.44 4.68 3.24 0.0 5.0 True
9299 Azidamfenicol C11H13N5O5 3.0 6.0 295.26 0.42 161.46 7.0 4.0 False
9300 Propamidine C17H20N4O2 4.0 4.0 312.37 2.1 118.2 8.0 4.0 True
9301 Idrocilamide C11H13NO2 2.0 2.0 191.23 0.81 49.33 4.0 4.0 True
9302 Alsactide C99H155N29O21S 30.0 29.0 2119.58 -5.36 826.16 73.0 4.0 False
9303 Epicillin C16H21N3O4S 3.0 5.0 351.43 0.22 112.73 4.0 4.0 True
9304 Febarbamate C20H27N3O6 2.0 6.0 405.45 1.69 128.03 10.0 4.0 False
9305 Triaziquone C12H13N3O2 0.0 5.0 231.25 -0.82 43.17 3.0 4.0 True
9306 Tolpropamine C18H23N 0.0 1.0 253.39 4.08 3.24 5.0 5.0 True
9307 Chlorquinaldol C10H7Cl2NO 1.0 2.0 228.08 3.56 33.12 0.0 5.0 True
9308 Proscillaridin C30H42O8 4.0 8.0 530.66 3.01 129.59 3.0 4.0 False
9309 Oxametacin C19H17ClN2O4 2.0 5.0 372.81 3.35 80.56 4.0 4.0 True
9310 Benproperine C21H27NO 0.0 2.0 309.45 4.53 12.47 6.0 5.0 True
9311 Ormeloxifene C30H35NO3 0.0 4.0 457.61 6.26 30.93 7.0 5.0 False
9312 Trepibutone C16H22O6 1.0 5.0 310.35 2.93 82.06 10.0 4.0 False
9313 Delapril C26H32N2O5 2.0 5.0 452.55 2.61 95.94 11.0 4.0 False
9314 Melevodopa C10H13NO4 3.0 5.0 211.22 0.14 92.78 3.0 4.0 True
9315 Alminoprofen C13H17NO2 2.0 2.0 219.28 2.86 49.33 5.0 5.0 True
9316 Sobrerol C10H18O2 2.0 2.0 170.25 1.47 40.46 1.0 5.0 True
9317 Ibopamine C17H25NO4 1.0 5.0 307.39 2.57 64.63 7.0 4.0 True
9318 Flunoxaprofen C16H12FNO3 1.0 3.0 285.27 3.82 63.33 3.0 5.0 True
9319 Demecolcine C21H25NO5 1.0 6.0 371.43 2.95 66.02 5.0 4.0 True
9320 Propenidazole C11H13N3O5 0.0 7.0 267.24 0.86 104.33 5.0 4.0 True
9321 Sulfaperin C11H12N4O2S 2.0 5.0 264.31 1.17 97.97 3.0 4.0 True
9322 Methiodal CH3IO3S 1.0 2.0 222.0 0.27 54.37 1.0 4.0 True
9323 Hydrotalcite CH24Al2Mg6O24 0.0 3.0 619.97 -16.46 697.69 0.0 5.0 False
9324 Trichloroethylene C2HCl3 0.0 0.0 131.39 2.5 0.0 0.0 9.0 True
9325 Tetrazepam C16H17ClN2O 0.0 2.0 288.78 3.61 32.67 1.0 5.0 True
9326 Nifurzide C12H8N4O6S 1.0 8.0 336.29 2.59 140.88 6.0 4.0 False
9327 Euflavine C14H14ClN3 2.0 2.0 259.74 -1.01 55.92 0.0 5.0 True
9328 Picotamide C21H20N4O3 2.0 5.0 376.42 2.35 93.21 7.0 4.0 True
9329 Butanilicaine C13H19ClN2O 2.0 2.0 254.76 2.98 41.13 6.0 4.0 True
9330 Guaiazulen C15H18 0.0 0.0 198.31 4.53 0.0 1.0 5.0 True
9331 Amezinium metilsulfate C12H15N3O5S 1.0 7.0 313.33 0.04 118.45 3.0 4.0 True
9332 Pyrithyldione C9H13NO2 1.0 2.0 167.21 1.01 46.17 2.0 4.0 True
9333 Dibutylsuccinate C12H22O4 0.0 4.0 230.3 2.45 52.6 9.0 4.0 True
9334 Efloxate C19H16O5 0.0 5.0 324.33 3.4 65.74 5.0 4.0 True
9335 Mannosulfan C10H22O14S4 2.0 14.0 494.54 -3.65 213.94 13.0 4.0 False
9336 Pinazepam C18H13ClN2O 0.0 2.0 308.77 3.16 32.67 2.0 3.0 True
9337 Dimethylphthalate C10H10O4 0.0 4.0 194.19 1.26 52.6 2.0 4.0 True
9338 Pheneticillin C17H20N2O5S 2.0 5.0 364.42 1.09 95.94 5.0 4.0 True
9339 Flurithromycin C37H66FNO13 5.0 14.0 751.93 1.88 193.91 7.0 4.0 False
9340 Etoglucid C12H22O6 0.0 6.0 262.3 -0.15 61.98 13.0 5.0 False
9341 Suloctidil C20H35NOS 2.0 3.0 337.57 5.56 32.26 12.0 5.0 False
9342 Fenozolone C11H12N2O2 1.0 3.0 204.23 1.25 50.69 2.0 4.0 True
9343 Cinepazet C20H28N2O6 0.0 7.0 392.45 1.43 77.54 8.0 4.0 True
9344 Tioxolone C7H4O3S 1.0 4.0 168.17 1.56 50.44 0.0 4.0 True
9345 Mercuric amidochloride ClH2HgN 0.0 0.0 252.07 -2.28 33.5 0.0 8.0 True
9346 Dihydroergocristine C35H41N5O5 3.0 6.0 611.74 2.72 118.21 5.0 4.0 False
9347 Bufexamac C12H17NO3 2.0 3.0 223.27 1.91 58.56 6.0 4.0 True
9348 Diphenadione C23H16O3 0.0 3.0 340.38 4.08 51.21 4.0 4.0 True
9349 Tiadenol C14H30O2S2 2.0 4.0 294.53 3.56 40.46 15.0 5.0 False
9350 Talastine C19H21N3O 0.0 4.0 307.4 2.55 38.13 5.0 5.0 True
9351 Azanidazole C10H10N6O2 1.0 7.0 246.23 0.87 112.76 3.0 5.0 True
9352 Piperidolate C21H25NO2 0.0 3.0 323.44 3.85 29.54 5.0 4.0 True
9353 Deanol C4H11NO 1.0 2.0 89.14 -0.46 23.47 2.0 5.0 True
9354 Viminol C21H31ClN2O 1.0 3.0 362.95 5.12 28.4 9.0 5.0 False
9355 Phenprobamate C10H13NO2 1.0 2.0 179.22 1.71 52.32 4.0 4.0 True
9356 Visnadine C21H24O7 0.0 7.0 388.42 3.53 92.04 4.0 4.0 True
9357 Mesulfen C14H12S2 0.0 2.0 244.38 4.92 0.0 0.0 5.0 True
9358 Styramate C9H11NO3 2.0 3.0 181.19 0.82 72.55 3.0 4.0 True
9359 Cibenzoline C18H18N2 1.0 2.0 262.36 2.99 24.39 3.0 5.0 True
9360 Magnesium aspartate C8H20MgN2O12 4.0 8.0 360.56 -8.6 332.9 6.0 5.0 False
9361 Tolciclate C20H21NOS 0.0 2.0 323.46 5.16 12.47 2.0 4.0 False
9362 Trimethyldiphenylpropylamine C18H23N 0.0 1.0 253.39 4.16 3.24 5.0 5.0 True
9363 Pheneturide C11H14N2O2 2.0 2.0 206.25 1.38 72.19 3.0 4.0 True
9364 Oxaceprol C7H11NO4 2.0 3.0 173.17 -0.95 77.84 1.0 5.0 True
9365 Feprazone C20H20N2O2 0.0 2.0 320.39 3.95 40.62 4.0 4.0 True
9366 Hydrochloric acid ClH 0.0 0.0 36.46 0.42 0.0 0.0 13.0 True
9367 Cloricromen C20H26ClNO5 0.0 6.0 395.88 3.58 68.98 9.0 4.0 True
9368 Motretinide C23H31NO2 1.0 2.0 353.51 5.22 38.33 7.0 4.0 False
9369 Benzilone C22H28NO3 1.0 3.0 354.47 3.09 46.53 6.0 4.0 True
9370 Bromisoval C6H11BrN2O2 2.0 2.0 223.07 0.6 72.19 2.0 4.0 True
9371 Difenpiramide C19H16N2O 1.0 2.0 288.35 3.93 41.99 4.0 5.0 True
9372 Acriflavine C27H25ClN6 4.0 5.0 468.99 1.54 120.85 0.0 5.0 True
9373 Vincamine C21H26N2O3 1.0 5.0 354.45 2.95 54.7 2.0 4.0 True
9374 Succinimide C4H5NO2 1.0 2.0 99.09 -0.58 46.17 0.0 4.0 True
9375 Vinbarbital C11H16N2O3 2.0 3.0 224.26 1.11 75.27 3.0 4.0 True
9376 Norfenefrine C8H11NO2 3.0 3.0 153.18 0.38 66.48 2.0 5.0 True
9377 Chiniofon C10H7INNaO7S 3.0 6.0 435.13 -2.32 147.85 1.0 4.0 False
9378 Difemerine C20H25NO3 1.0 4.0 327.42 2.81 49.77 6.0 4.0 True
9379 Sodium feredetate C10H12FeN2NaO8 0.0 8.0 367.05 -6.68 119.03 2.0 4.0 True
9380 Chlorproethazine C19H23ClN2S 0.0 3.0 346.93 5.67 6.48 6.0 5.0 False
9381 Diiodohydroxypropane C3H6I2O 1.0 1.0 311.89 1.22 20.23 2.0 5.0 True
9382 Melitracen C21H25N 0.0 1.0 291.44 4.71 3.24 3.0 5.0 True
9383 Epimestrol C19H26O3 2.0 3.0 302.41 2.88 49.69 1.0 5.0 True
9384 Hematin C34H33FeN4O5 2.0 5.0 633.51 6.58 158.58 8.0 5.0 False
9385 Phenylmercuric nitrate C6H5HgNO3 0.0 3.0 339.7 0.52 52.37 3.0 4.0 True
9386 Iopydol C8H9I2NO3 2.0 4.0 420.97 0.41 62.46 3.0 4.0 True
9387 Levoverbenone C10H14O 0.0 1.0 150.22 2.18 17.07 0.0 4.0 True
9388 Merbromin C20H8Br2HgNa2O6 1.0 6.0 750.66 -3.85 113.63 3.0 4.0 False
9389 Emetine C29H40N2O4 1.0 6.0 480.65 4.94 52.19 7.0 5.0 True
9390 Adrenalone C9H11NO3 3.0 4.0 181.19 0.5 69.56 3.0 4.0 True
9391 Eprozinol C22H30N2O2 1.0 4.0 354.49 3.12 35.94 8.0 5.0 True
9392 Neocitrullamon C20H21N3O4 3.0 4.0 367.41 1.67 112.73 7.0 4.0 True
9393 Prenoxdiazine C23H27N3O 0.0 4.0 361.49 4.47 42.16 7.0 5.0 True
9394 Oxyfedrine C19H23NO3 2.0 4.0 313.4 2.98 58.56 8.0 4.0 True
9395 Terguride C20H28N4O 2.0 2.0 340.47 2.93 51.37 3.0 4.0 True
9396 Linsidomine C6H10N4O2 0.0 4.0 170.17 -0.39 66.18 1.0 5.0 True
9397 Metildigoxin C42H66O14 5.0 14.0 794.98 2.87 192.06 8.0 4.0 False
9398 Acetylglycinamide chloral hydrate C6H10Cl3NO5 4.0 4.0 282.51 -0.13 106.86 2.0 4.0 True
9399 Oxypertine C23H29N3O2 1.0 4.0 379.5 3.86 40.73 6.0 5.0 True
9400 Edetate sodium C10H12N2Na4O8 0.0 10.0 380.17 -19.39 167.0 11.0 4.0 False
9401 Mefruside C13H19ClN2O5S2 1.0 5.0 382.89 1.18 106.77 5.0 4.0 True
9402 Carbutamide C11H17N3O3S 3.0 4.0 271.34 1.06 101.29 5.0 4.0 True
9403 Nifenazone C17H16N4O2 1.0 5.0 308.34 2.13 68.92 3.0 4.0 True
9404 Methylpropylpropanediol dinitrate C7H14N2O6 0.0 6.0 222.2 1.21 104.74 8.0 5.0 True
9405 Rokitamycin C42H69NO15 3.0 16.0 828.01 3.16 206.05 13.0 4.0 False
9406 Guanoxabenz C8H8Cl2N4O 4.0 3.0 247.09 1.83 80.5 2.0 4.0 True
9407 Lofepramine C26H27ClN2O 0.0 3.0 418.97 5.78 23.55 7.0 4.0 False
9408 Pirisudanol C16H24N2O6 2.0 8.0 340.38 0.52 109.19 9.0 4.0 True
9409 Phenglutarimide C17H24N2O2 1.0 3.0 288.39 2.09 49.41 6.0 4.0 True
9410 Fenyramidol C13H14N2O 2.0 3.0 214.27 2.23 45.15 4.0 5.0 True
9411 Pentetrazol C6H10N4 0.0 4.0 138.17 0.4 43.6 0.0 5.0 True
9412 Sulbutiamine C32H46N8O6S2 2.0 14.0 702.9 4.69 196.82 19.0 4.0 False
9413 Morinamide C10H14N4O2 1.0 5.0 222.25 -0.5 67.35 3.0 5.0 True
9414 Moxestrol C21H26O3 2.0 3.0 326.44 3.24 49.69 1.0 4.0 True
9415 Troxipide C15H22N2O4 2.0 5.0 294.35 1.19 68.82 5.0 4.0 True
9416 Thiazinam C18H23N2S 0.0 2.0 299.46 4.38 3.24 3.0 5.0 True
9417 Edoxudine C11H16N2O5 3.0 6.0 256.26 -1.26 104.55 3.0 4.0 True
9418 Nicofuranose C30H24N4O10 1.0 14.0 600.54 1.82 186.22 10.0 4.0 False
9419 Ferric hydroxide FeH3O3 0.0 3.0 106.87 -0.53 90.0 0.0 5.0 True
9420 Clofenotane C14H9Cl5 0.0 0.0 354.49 6.5 0.0 2.0 5.0 False
9421 Flutrimazole C22H16F2N2 0.0 2.0 346.38 5.0 17.82 4.0 5.0 False
9422 Gold Au-198 Au 0.0 0.0 197.97 -0.0 0.0 0.0 13.0 True
9423 Iobenzamic acid C16H13I3N2O3 2.0 3.0 662.0 4.2 83.63 5.0 4.0 False
9424 Tolonidine C10H12ClN3 2.0 3.0 209.68 2.02 36.42 1.0 5.0 True
9425 Mebutizide C13H20ClN3O4S2 3.0 5.0 381.91 1.7 118.36 4.0 4.0 True
9426 Proglumide C18H26N2O4 2.0 3.0 334.42 2.3 86.71 10.0 4.0 False
9427 Lonazolac C17H13ClN2O2 1.0 3.0 312.76 3.82 55.12 4.0 4.0 True
9428 Simfibrate C23H26Cl2O6 0.0 6.0 469.36 5.48 71.06 10.0 4.0 False
9429 Fenticonazole C24H20Cl2N2OS 0.0 4.0 455.41 7.3 27.05 8.0 5.0 False
9430 Endralazine C14H15N5O 2.0 4.0 269.31 0.38 87.37 1.0 4.0 True
9431 Droxypropine C18H27NO3 1.0 4.0 305.42 2.01 49.77 8.0 4.0 True
9432 Medazepam C16H15ClN2 0.0 2.0 270.76 3.63 15.6 1.0 5.0 True
9433 Prolintane C15H23N 0.0 1.0 217.36 3.49 3.24 5.0 5.0 True
9434 Fenpiprane C20H25N 0.0 1.0 279.43 4.69 3.24 5.0 5.0 True
9435 Niceritrol C29H24N4O8 0.0 12.0 556.53 2.98 156.76 12.0 4.0 False
9436 Citiolone C6H9NO2S 1.0 3.0 159.21 0.15 46.17 1.0 4.0 True
9437 Esatenolol C14H22N2O3 3.0 4.0 266.34 0.45 84.58 8.0 5.0 True
9438 Ioxitalamic acid C12H11I3N2O5 4.0 4.0 643.94 1.88 115.73 5.0 4.0 False
9439 Nepinalone C18H25NO 0.0 2.0 271.4 3.34 20.31 3.0 4.0 True
9440 Mazaticol C21H27NO3S2 1.0 6.0 405.58 4.24 49.77 4.0 4.0 True
9441 Proxyphylline C10H14N4O3 1.0 7.0 238.25 -1.19 82.05 2.0 4.0 True
9442 Tioclomarol C22H16Cl2O4S 2.0 5.0 447.34 6.12 70.67 5.0 5.0 False
9443 Cadralazine C12H21N5O3 3.0 7.0 283.33 0.76 99.61 7.0 4.0 True
9444 Xenon Xe 0.0 0.0 131.29 0.0 0.0 0.0 13.0 True
9445 Nicomorphine C29H25N3O5 0.0 8.0 495.54 3.37 90.85 4.0 4.0 True
9446 Phenibut C10H13NO2 2.0 2.0 179.22 1.2 63.32 4.0 5.0 True
9447 Midecamycin C41H67NO15 3.0 16.0 813.98 2.77 206.05 12.0 4.0 False
9448 Oxaflozane C14H18F3NO 0.0 2.0 273.3 3.49 12.47 2.0 5.0 True
9449 Thebacon C20H23NO4 0.0 5.0 341.41 2.42 48.0 2.0 5.0 True
9450 Pecilocin C17H25NO3 1.0 3.0 291.39 2.75 57.61 7.0 4.0 True
9451 Ronifibrate C19H20ClNO5 0.0 6.0 377.82 3.68 74.72 8.0 4.0 True
9452 Cefcapene C17H19N5O6S2 4.0 9.0 453.5 0.35 177.94 7.0 4.0 False
9453 Bephenium C17H22NO 0.0 1.0 256.37 3.34 9.23 6.0 5.0 True
9454 Oxetorone C21H21NO2 0.0 3.0 319.4 4.71 25.61 3.0 5.0 True
9455 Ciclobendazole C13H13N3O3 2.0 4.0 259.27 2.33 84.08 3.0 4.0 True
9456 Deptropine C23H27NO 0.0 2.0 333.48 4.52 12.47 2.0 5.0 True
9457 Lanatoside C C49H76O20 8.0 20.0 985.13 0.61 288.28 11.0 4.0 False
9458 Etybenzatropine C22H27NO 0.0 2.0 321.46 4.81 12.47 5.0 5.0 True
9459 Phanquinone C12H6N2O2 0.0 4.0 210.19 1.52 59.92 0.0 4.0 True
9460 Cefodizime C20H20N6O7S4 4.0 13.0 584.68 1.0 197.4 10.0 4.0 False
9461 Nalfurafine C28H32N2O5 2.0 6.0 476.57 3.09 86.38 5.0 4.0 True
9462 Cyclofenil C23H24O4 0.0 4.0 364.44 5.3 52.6 4.0 4.0 False
9463 Antimony pentasulfide S5Sb2 0.0 0.0 403.86 -0.77 0.0 0.0 7.0 True
9464 Tipepidine C15H17NS2 0.0 3.0 275.44 4.34 3.24 2.0 5.0 True
9465 Furazidin C10H8N4O5 1.0 6.0 264.2 0.74 118.05 4.0 4.0 True
9466 Diisopromine C21H29N 0.0 1.0 295.47 5.33 3.24 7.0 5.0 False
9467 Meptazinol C15H23NO 1.0 2.0 233.35 3.16 23.47 2.0 5.0 True
9468 Histapyrrodine C19H24N2 0.0 2.0 280.42 3.79 6.48 6.0 5.0 True
9469 Tenidap C14H9ClN2O3S 2.0 4.0 320.76 3.25 83.63 1.0 4.0 True
9470 Dimefline C20H21NO3 0.0 4.0 323.39 3.84 42.68 4.0 4.0 True
9471 Etamsylate C10H17NO5S 4.0 5.0 263.31 0.96 106.86 3.0 4.0 True
9472 Quinbolone C24H32O2 0.0 2.0 352.52 5.75 26.3 2.0 4.0 False
9473 Sulfametomidine C12H14N4O3S 2.0 6.0 294.34 1.18 107.2 4.0 4.0 True
9474 Magnesium peroxide MgO2 0.0 2.0 56.3 -2.76 46.12 0.0 7.0 True
9475 Iodine (131I) norcholesterol C27H45IO 1.0 1.0 516.56 7.8 20.23 6.0 5.0 False
9476 Bencyclane C19H31NO 0.0 2.0 289.46 4.29 12.47 7.0 5.0 True
9477 Bamipine C19H24N2 0.0 2.0 280.42 3.79 6.48 4.0 5.0 True
9478 Hidrosmin C30H36O16 8.0 16.0 652.6 -1.42 247.43 10.0 4.0 False
9479 Fluperolone C22H29FO5 3.0 5.0 392.47 2.04 94.83 2.0 4.0 True
9480 Cyclobutyrol C10H18O3 2.0 2.0 186.25 1.79 57.53 3.0 5.0 True
9481 Dimetofrine C11H17NO4 3.0 5.0 227.26 0.66 70.95 5.0 5.0 True
9482 Paraoxon C10H14NO6P 0.0 6.0 275.2 3.15 87.9 7.0 4.0 True
9483 Iprindole C19H28N2 0.0 2.0 284.45 4.25 8.17 4.0 5.0 True
9484 Valethamate C19H32NO2 0.0 2.0 306.47 3.85 26.3 9.0 4.0 True
9485 Cefsulodin C22H20N4O8S2 3.0 8.0 532.56 -1.89 190.88 8.0 4.0 False
9486 Otilonium C29H43N2O4 1.0 4.0 483.67 6.32 64.63 16.0 4.0 False
9487 Bendazac C16H14N2O3 1.0 4.0 282.3 2.55 64.35 5.0 4.0 True
9488 Budipine C21H27N 0.0 1.0 293.45 4.87 3.24 2.0 5.0 True
9489 Cefetamet C14H15N5O5S2 3.0 9.0 397.44 -0.17 147.21 5.0 4.0 False
9490 Emepronium C20H28N 0.0 0.0 282.45 4.69 0.0 6.0 5.0 True
9491 Carfecillin C23H22N2O6S 2.0 6.0 454.5 2.01 113.01 6.0 4.0 True
9492 Poldine C21H26NO3 1.0 3.0 340.44 2.7 46.53 5.0 4.0 True
9493 Cloranolol C13H19Cl2NO2 2.0 3.0 292.21 3.12 41.49 5.0 5.0 True
9494 Aloxiprin C9H8Al2O7 1.0 3.0 282.12 0.19 149.1 2.0 4.0 False
9495 Buflomedil C17H25NO4 0.0 5.0 307.39 2.77 48.0 8.0 4.0 True
9496 Clebopride C20H24ClN3O2 2.0 4.0 373.88 3.33 67.59 5.0 4.0 True
9497 Clefamide C17H16Cl2N2O5 1.0 5.0 399.23 3.51 92.91 8.0 4.0 True
9498 Tribromometacresol C7H5Br3O 1.0 1.0 344.83 3.99 20.23 0.0 5.0 True
9499 Pranoprofen C15H13NO3 1.0 3.0 255.27 2.97 59.42 2.0 5.0 True
9500 Levomethadone C21H27NO 0.0 2.0 309.45 4.29 20.31 7.0 4.0 True
9501 Clodantoin C11H17Cl3N2O2S 1.0 3.0 347.69 4.1 49.41 6.0 4.0 True
9502 Cerium oxalate C6Ce2O12 0.0 12.0 544.29 -10.54 240.78 0.0 4.0 False
9503 Metergoline C25H29N3O2 1.0 4.0 403.53 4.06 46.5 4.0 4.0 True
9504 Mebicar C8H14N4O2 0.0 2.0 198.23 -0.37 47.1 0.0 4.0 True
9505 Veralipride C17H25N3O5S 2.0 6.0 383.47 0.73 110.96 8.0 4.0 True
9506 Propyphenazone C14H18N2O 0.0 3.0 230.31 2.61 26.93 2.0 5.0 True
9507 Pentaerithrityl C5H12O4 4.0 4.0 136.15 -2.06 80.92 4.0 5.0 True
9508 Proglumetacin C46H58ClN5O8 1.0 11.0 844.45 6.16 139.72 21.0 4.0 False
9509 Chlormadinone C21H27ClO3 1.0 3.0 362.9 4.18 54.37 1.0 4.0 True
9510 Dobesilic acid C6H6O5S 3.0 4.0 190.18 0.34 94.83 1.0 4.0 True
9511 Mepindolol C15H22N2O2 3.0 3.0 262.35 2.21 57.28 6.0 5.0 True
9512 Nicofetamide C20H18N2O 1.0 2.0 302.38 3.8 41.99 5.0 5.0 True
9513 Cyclopenthiazide C13H18ClN3O4S2 3.0 5.0 379.89 1.6 118.36 3.0 4.0 True
9514 Methylestrenolone C19H28O2 1.0 2.0 288.43 3.88 37.3 0.0 4.0 True
9515 Gedocarnil C23H21ClN2O4 1.0 5.0 424.88 5.87 73.44 6.0 4.0 False
9516 Broxyquinoline C9H5Br2NO 1.0 2.0 302.95 3.47 33.12 0.0 5.0 True
9517 Gitoformate C46H64O19 1.0 19.0 921.0 3.12 233.41 17.0 4.0 False
9518 Guacetisal C16H14O5 0.0 5.0 286.28 2.84 61.83 4.0 4.0 True
9519 Iodoxamic acid C26H26I6N2O10 4.0 8.0 1287.92 6.13 169.72 19.0 4.0 False
9520 Isepamicin C22H43N5O12 12.0 16.0 569.61 -7.52 297.72 9.0 4.0 False
9521 Iprazochrome C12H16N4O3 3.0 5.0 264.29 -0.51 108.02 2.0 4.0 True
9522 Bevonium C22H28NO3 1.0 3.0 354.47 3.09 46.53 5.0 4.0 True
9523 Mitobronitol C6H12Br2O4 4.0 4.0 307.97 -0.78 80.92 5.0 5.0 True
9524 Ethenzamide C9H11NO2 1.0 2.0 165.19 1.18 52.32 3.0 5.0 True
9525 Isobromindione C15H9BrO2 0.0 2.0 301.14 3.61 34.14 1.0 4.0 True
9526 Nizofenone C21H21ClN4O3 0.0 6.0 412.88 4.51 81.27 8.0 4.0 True
9527 Sulfatolamide C14H19N5O4S3 5.0 7.0 417.54 -0.42 184.39 4.0 3.0 False
9528 Dibrompropamidine C17H18Br2N4O2 4.0 4.0 470.17 3.63 118.2 8.0 4.0 True
9529 4-dimethylaminophenol C8H11NO 1.0 2.0 137.18 1.46 23.47 1.0 5.0 True
9530 Bifemelane C18H23NO 1.0 2.0 269.39 3.66 21.26 8.0 5.0 True
9531 Cinchophen C16H11NO2 1.0 2.0 249.27 3.6 50.19 2.0 4.0 True
9532 Trifluperidol C22H23F4NO2 1.0 3.0 409.42 4.79 40.54 6.0 4.0 True
9533 Carumonam C12H14N6O10S2 5.0 12.0 466.41 -2.88 253.9 9.0 4.0 False
9534 Moperone C22H26FNO2 1.0 3.0 355.45 4.08 40.54 6.0 4.0 True
9535 Prajmaline C23H33N2O2 2.0 3.0 369.53 2.48 43.7 3.0 5.0 True
9536 Sulfamazone C23H24N6O7S2 3.0 11.0 560.61 2.08 174.51 9.0 4.0 False
9537 Thiopropazate C23H28ClN3O2S 0.0 6.0 446.02 4.51 36.02 7.0 4.0 True
9538 Morclofone C21H24ClNO5 0.0 6.0 405.88 3.3 57.23 8.0 4.0 True
9539 Rimiterol C12H17NO3 4.0 4.0 223.27 1.27 72.72 2.0 5.0 True
9540 Clobenzorex C16H18ClN 1.0 1.0 259.78 4.06 12.03 5.0 5.0 True
9541 Norgestrienone C20H22O2 1.0 2.0 294.39 3.33 37.3 0.0 3.0 True
9542 Zipeprol C23H32N2O3 1.0 5.0 384.52 2.74 45.17 9.0 5.0 True
9543 Benzoxonium C23H42NO2 2.0 2.0 364.59 4.91 40.46 17.0 5.0 False
9544 Sequifenadine C22H27NO 1.0 2.0 321.46 3.88 23.47 3.0 5.0 True
9545 Desaspidin C24H30O8 4.0 8.0 446.5 4.23 141.36 9.0 4.0 False
9546 Diodone C11H16I2N2O5 4.0 6.0 510.07 -0.3 111.79 6.0 4.0 False
9547 Ferrous chloride Cl2Fe 0.0 0.0 126.75 -5.99 0.0 0.0 11.0 True
9548 Pentamycin C35H58O12 10.0 12.0 670.84 0.86 228.6 5.0 5.0 False
9549 Emylcamate C7H15NO2 1.0 2.0 145.2 1.66 52.32 3.0 5.0 True
9550 Acefylline C9H10N4O4 1.0 7.0 238.2 -1.48 99.12 2.0 4.0 True
9551 Heptaminol C8H19NO 2.0 2.0 145.25 1.27 46.25 4.0 5.0 True
9552 Bietaserpine C39H53N3O9 0.0 12.0 707.87 4.99 110.16 13.0 4.0 False
9553 Aluminium nicotinate C18H12AlN3O6 0.0 9.0 393.29 -2.05 159.06 3.0 4.0 False
9554 Allobarbital C10H12N2O3 2.0 3.0 208.22 0.49 75.27 4.0 4.0 True
9555 Metabutethamine C13H20N2O2 2.0 4.0 236.31 1.67 64.35 6.0 4.0 True
9556 Mepixanox C20H21NO3 0.0 4.0 323.39 3.94 42.68 3.0 4.0 True
9557 Succinylsulfathiazole C13H13N3O5S2 3.0 6.0 355.4 1.75 125.46 7.0 4.0 True
9558 Rociverine C20H37NO3 1.0 4.0 339.52 3.76 49.77 7.0 4.0 True
9559 Ferric (59Fe) citrate C6H5FeO7 1.0 7.0 248.03 -5.26 140.62 5.0 5.0 False
9560 Mephenesin C10H14O3 2.0 3.0 182.22 0.73 49.69 4.0 5.0 True
9561 Gallamine C24H45N3O3 0.0 6.0 423.64 3.85 37.41 18.0 5.0 False
9562 Aminoethyl nitrate C2H6N2O3 1.0 4.0 106.08 -0.85 78.39 3.0 5.0 True
9563 Metandienone C20H28O2 1.0 2.0 300.44 4.05 37.3 0.0 4.0 True
9564 Mesterolone C20H32O2 1.0 2.0 304.47 4.21 37.3 0.0 4.0 True
9565 Naftidrofuryl C24H33NO3 0.0 4.0 383.53 4.45 38.77 10.0 4.0 False
9566 Calcium pangamate C20H36CaN2O16 8.0 18.0 600.58 -9.81 301.18 16.0 4.0 False
9567 Metopimazine C22H27N3O3S2 1.0 6.0 445.61 3.28 83.71 6.0 4.0 True
9568 Etamiphylline C13H21N5O2 0.0 7.0 279.34 -0.22 65.06 5.0 4.0 True
9569 Zolimidine C14H12N2O2S 0.0 4.0 272.33 2.4 51.44 2.0 4.0 True
9570 Almasilate Al2H2MgO9Si2 0.0 8.0 280.45 -12.24 215.98 0.0 5.0 False
9571 Oxycinchophen C16H11NO3 2.0 3.0 265.27 3.31 70.42 2.0 4.0 True
9572 Moroxydine C6H13N5O 4.0 3.0 171.2 -1.26 98.22 0.0 4.0 True
9573 Diethyl ether C4H10O 0.0 1.0 74.12 1.04 9.23 2.0 5.0 True
9574 Difetarsone C14H18As2N2O6 6.0 4.0 460.15 -1.67 139.12 7.0 4.0 False
9575 Deltamethrin C22H19Br2NO3 0.0 4.0 505.21 6.49 59.32 6.0 4.0 False
9576 Oxiracetam C6H10N2O3 2.0 3.0 158.16 -1.94 83.63 2.0 4.0 True
9577 Promegestone C22H30O2 0.0 2.0 326.48 5.18 34.14 2.0 4.0 False
9578 Pyrrolnitrin C10H6Cl2N2O2 1.0 2.0 257.08 3.9 58.93 2.0 4.0 True
9579 Guanazodine C9H20N4 4.0 2.0 184.29 0.39 73.93 2.0 4.0 True
9580 Phenoperidine C23H29NO3 1.0 4.0 367.49 3.71 49.77 7.0 4.0 True
9581 Phenazocine C22H27NO 1.0 2.0 321.46 4.16 23.47 3.0 5.0 True
9582 Picloxydine C20H24Cl2N10 8.0 4.0 475.39 3.05 150.0 2.0 4.0 False
9583 Tiocarlide C23H32N2O2S 2.0 3.0 400.59 6.35 42.52 10.0 4.0 False
9584 Umifenovir C22H25BrN2O3S 1.0 6.0 477.42 5.18 54.7 7.0 4.0 False
9585 Flumedroxone C22H29F3O3 1.0 3.0 398.47 4.63 54.37 1.0 4.0 True
9586 Chlormidazole C15H13ClN2 0.0 2.0 256.74 4.05 17.82 2.0 5.0 True
9587 Carbaspirin calcium C19H18CaN2O9 2.0 9.0 458.44 -1.41 201.97 4.0 4.0 False
9588 Ticlatone C7H4ClNOS 1.0 2.0 185.63 2.24 32.86 0.0 4.0 True
9589 Metizoline C13H14N2S 1.0 3.0 230.34 2.75 24.39 2.0 5.0 True
9590 Mifamurtide C59H110N6NaO20P 9.0 19.0 1277.52 1.15 418.27 56.0 4.0 False
9591 Melagatran C22H31N5O4 5.0 5.0 429.52 0.81 148.61 9.0 4.0 False
9592 Clorexolone C14H17ClN2O3S 1.0 3.0 328.82 2.28 80.47 2.0 4.0 True
9593 Ipriflavone C18H16O3 0.0 3.0 280.32 4.25 39.44 3.0 4.0 True
9594 Bornaprine C21H31NO2 0.0 3.0 329.48 4.02 29.54 8.0 4.0 True
9595 Potassium gluconate C6H11KO7 5.0 7.0 234.25 -7.82 141.28 5.0 5.0 False
9596 Tetragalacturonic acid hydroxymethylester C28H42O29 14.0 29.0 842.62 -11.75 453.03 14.0 4.0 False
9597 Selenium (75Se) norcholesterol C28H48OSe 1.0 1.0 475.61 7.54 20.23 7.0 5.0 False
9598 Fabomotizole C15H21N3O2S 1.0 5.0 307.42 2.39 50.38 6.0 5.0 True
9599 Methoxyphenamine C11H17NO 1.0 2.0 179.26 1.85 21.26 4.0 5.0 True
9600 Carbuterol C13H21N3O3 5.0 4.0 267.33 1.3 107.61 4.0 5.0 True
9601 Aluminium glycinate C2H8AlNO5 1.0 5.0 153.07 -3.86 157.65 1.0 5.0 False
9602 Oxolinic acid C13H11NO5 1.0 5.0 261.23 1.45 77.76 2.0 4.0 True
9603 Ethyl hydroxybenzoate C9H10O3 1.0 3.0 166.18 1.57 46.53 2.0 4.0 True
9604 Mofebutazone C13H16N2O2 1.0 2.0 232.28 1.87 49.41 4.0 4.0 True
9605 Bibenzonium C19H26NO 0.0 1.0 284.42 3.69 9.23 7.0 5.0 True
9606 Methoserpidine C33H40N2O9 1.0 10.0 608.69 4.17 117.78 8.0 4.0 False
9607 Protiofate C12H16O6S 2.0 7.0 288.32 2.29 93.06 6.0 4.0 True
9608 Pentifylline C13H20N4O2 0.0 6.0 264.33 1.01 61.82 5.0 4.0 True
9609 Tiracizine C21H25N3O3 1.0 4.0 367.45 3.58 61.88 4.0 4.0 True
9610 Etanautine C26H31N5O5 1.0 9.0 493.56 1.87 111.59 8.0 4.0 True
9611 Tenitramine C10H20N6O12 0.0 14.0 416.3 -1.58 215.96 19.0 4.0 False
9612 Cefbuperazone C22H29N9O9S2 4.0 14.0 627.66 -2.84 229.49 10.0 4.0 False
9613 Ferrous tartrate C4H4FeO6 2.0 6.0 203.91 -4.79 120.72 3.0 5.0 True
9614 Acetoxolone C32H48O5 1.0 4.0 512.73 6.98 80.67 2.0 4.0 False
9615 Metisazone C10H10N4OS 2.0 3.0 234.28 0.2 70.72 1.0 4.0 True
9616 Pridinol C20H25NO 1.0 2.0 295.43 3.8 23.47 5.0 5.0 True
9617 Loprazolam C23H21ClN6O3 0.0 7.0 464.91 2.93 94.65 3.0 4.0 True
9618 Methylthiouracil C5H6N2OS 2.0 2.0 142.18 0.74 48.65 0.0 3.0 True
9619 Ethacizine C22H27N3O3S 1.0 5.0 413.54 5.12 61.88 7.0 4.0 False
9620 Alcuronium C44H50N4O2 2.0 4.0 666.91 5.48 46.94 6.0 5.0 False
9621 Proquazone C18H18N2O 0.0 3.0 278.36 3.95 34.89 2.0 4.0 True
9622 Aloglutamol C10H24AlNO12 11.0 13.0 377.28 -7.4 254.62 9.0 4.0 False
9623 Lorajmine C22H27ClN2O3 1.0 5.0 402.92 2.34 53.01 3.0 4.0 True
9624 Bunaftine C21H30N2O 0.0 2.0 326.48 4.42 23.55 9.0 4.0 True
9625 Lorcainide C22H27ClN2O 0.0 2.0 370.92 4.79 23.55 5.0 4.0 True
9626 Montmorillonite Al2H2O12Si4 0.0 8.0 360.31 -4.42 253.56 0.0 5.0 False
9627 Nikethamide C10H14N2O 0.0 2.0 178.24 1.56 33.2 3.0 4.0 True
9628 Eberconazole C18H14Cl2N2 0.0 2.0 329.23 4.93 17.82 1.0 5.0 True
9629 Benorilate C17H15NO5 1.0 5.0 313.31 2.79 81.7 4.0 4.0 True
9630 Tenonitrozole C8H5N3O3S2 1.0 6.0 255.28 2.37 85.13 3.0 4.0 True
9631 Propicillin C18H22N2O5S 2.0 5.0 378.45 1.48 95.94 6.0 4.0 True
9632 Niridazole C6H6N4O3S 1.0 5.0 214.21 0.58 88.37 2.0 4.0 True
9633 Hexapropymate C10H15NO2 1.0 2.0 181.24 1.81 52.32 2.0 3.0 True
9634 Clofenamide C6H7ClN2O4S2 2.0 4.0 270.72 -0.37 120.32 2.0 4.0 True
9635 Formocortal C29H38ClFO8 1.0 8.0 569.07 3.96 108.36 7.0 4.0 False
9636 Fluanisone C21H25FN2O2 0.0 4.0 356.44 3.62 32.78 7.0 4.0 True
9637 Tiemonium iodide C18H24INO2S 1.0 3.0 445.37 -0.15 29.46 5.0 5.0 True
9638 Cefozopran C19H17N9O5S2 2.0 13.0 515.54 -2.49 184.11 7.0 4.0 False
9639 Ipidacrine C12H16N2 1.0 2.0 188.27 2.03 38.91 0.0 5.0 True
9640 Morpholine C4H9NO 1.0 2.0 87.12 -0.39 21.26 0.0 5.0 True
9641 Oxantel C13H16N2O 1.0 3.0 216.28 2.14 35.83 2.0 5.0 True
9642 Sulbentine C17H18N2S2 0.0 3.0 314.48 3.94 6.48 4.0 5.0 True
9643 Dimethylaminopropionylphenothiazine C17H18N2OS 0.0 3.0 298.41 3.77 23.55 2.0 4.0 True
9644 Bekanamycin C18H37N5O10 11.0 15.0 483.52 -7.33 288.4 6.0 5.0 False
9645 Cridanimod C15H11NO3 1.0 3.0 253.26 2.24 59.3 2.0 4.0 True
9646 Metahexamide C14H21N3O3S 3.0 4.0 311.41 1.9 101.29 3.0 4.0 True
9647 Mosapramine C28H35ClN4O 1.0 4.0 479.07 4.74 38.82 4.0 5.0 True
9648 Carboquone C15H19N3O5 1.0 7.0 321.33 -0.59 101.71 6.0 4.0 True
9649 Dihexyverine C20H35NO2 0.0 3.0 321.51 4.55 29.54 5.0 5.0 True
9650 Dexchlorpheniramine C16H19ClN2 0.0 2.0 274.8 3.82 16.13 5.0 5.0 True
9651 Naftazone C11H9N3O2 2.0 3.0 215.21 0.92 84.55 1.0 4.0 True
9652 Butalamine C18H28N4O 1.0 5.0 316.45 4.05 54.19 11.0 5.0 False
9653 Cefpirome C22H22N6O5S2 2.0 10.0 514.59 -1.04 153.92 7.0 4.0 False
9654 Quinisocaine C17H24N2O 0.0 3.0 272.39 3.52 25.36 7.0 5.0 True
9655 Omoconazole C20H17Cl3N2O2 0.0 4.0 423.73 6.28 36.28 7.0 5.0 False
9656 Quingestanol C25H34O2 1.0 2.0 366.55 5.38 29.46 2.0 4.0 False
9657 Clometocillin C17H18Cl2N2O5S 2.0 5.0 433.31 2.31 95.94 5.0 4.0 True
9658 Niaprazine C20H25FN4O 1.0 4.0 356.45 2.55 48.47 6.0 4.0 True
9659 Tacalcitol C27H44O3 3.0 3.0 416.65 5.56 60.69 6.0 5.0 False
9660 Vinyl ether C4H6O 0.0 1.0 70.09 1.29 9.23 2.0 5.0 True
9661 Acetyldigoxin C43H66O15 5.0 15.0 822.99 2.79 209.13 8.0 4.0 False
9662 Tretoquinol C19H23NO5 3.0 6.0 345.4 2.55 80.18 5.0 5.0 True
9663 Sulbenicillin C16H18N2O7S2 3.0 6.0 414.46 0.25 141.08 5.0 4.0 False
9664 Distigmine C22H32N4O4 0.0 4.0 416.52 2.46 66.84 9.0 4.0 True
9665 Penthienate C18H30NO3S 1.0 4.0 340.51 3.16 46.53 8.0 4.0 True
9666 Bromochlorosalicylanilide C13H9BrClNO2 2.0 2.0 326.58 4.06 49.33 2.0 4.0 True
9667 Ambazone C8H11N7S 5.0 4.0 237.29 -0.86 124.67 2.0 4.0 True
9668 Ferrous carbonate CFeO3 0.0 3.0 115.85 -2.45 63.19 0.0 5.0 True
9669 Sulfathiourea C7H9N3O2S2 3.0 4.0 231.3 -0.21 98.21 2.0 3.0 True
9670 Ioglicic acid C13H12I3N3O5 4.0 4.0 670.97 1.63 124.6 5.0 4.0 False
9671 Tibezonium iodide C28H32IN3S2 0.0 4.0 601.62 4.62 24.72 8.0 5.0 False
9672 Gepefrine C9H13NO 2.0 2.0 151.21 1.28 46.25 2.0 5.0 True
9673 Decamethoxine C38H74Cl2N2O4 0.0 4.0 693.93 2.28 52.6 19.0 4.0 False
9674 Eosin C20H6Br4Na2O5 0.0 5.0 691.86 -0.94 93.4 2.0 4.0 False
9675 Sodium tartrate C4H4Na2O6 2.0 6.0 194.05 -10.78 120.72 3.0 5.0 True
9676 Fenquizone C14H12ClN3O3S 3.0 4.0 337.79 1.84 101.29 2.0 4.0 True
9677 Ciclonicate C15H21NO2 0.0 3.0 247.34 3.45 39.19 2.0 4.0 True
9678 Metenolone C20H30O2 1.0 2.0 302.46 4.13 37.3 0.0 4.0 True
9679 Tritoqualine C26H32N2O8 1.0 10.0 500.55 3.64 110.94 8.0 5.0 False
9680 Dixanthogen C6H10O2S4 0.0 6.0 242.41 3.01 18.46 2.0 4.0 True
9681 Quifenadine C20H23NO 1.0 2.0 293.41 3.26 23.47 3.0 5.0 True
9682 Xibornol C18H26O 1.0 1.0 258.4 4.94 20.23 1.0 5.0 True
9683 Dilazep C31H44N2O10 0.0 12.0 604.7 3.54 114.46 16.0 4.0 False
9684 Dibutylphthalate C16H22O4 0.0 4.0 278.35 3.6 52.6 8.0 4.0 True
9685 Phenothrin C23H26O3 0.0 3.0 350.46 5.76 35.53 6.0 4.0 False
9686 Hydroquinine C20H26N2O2 1.0 4.0 326.44 3.4 45.59 4.0 5.0 True
9687 Trolnitrate C6H12N4O9 0.0 10.0 284.18 -1.09 160.35 12.0 4.0 False
9688 Diphemanil C20H24N 0.0 0.0 278.42 4.36 0.0 2.0 5.0 True
9689 Cypermethrin C22H19Cl2NO3 0.0 4.0 416.3 6.18 59.32 6.0 4.0 False
9690 Pirprofen C13H14ClNO2 1.0 2.0 251.71 2.9 40.54 3.0 5.0 True
9691 Meldonium C6H14N2O2 1.0 3.0 146.19 -1.66 52.16 4.0 5.0 True
9692 Nifuratel C10H11N3O5S 0.0 7.0 285.28 1.71 98.18 5.0 4.0 True
9693 Terodiline C20H27N 1.0 1.0 281.44 4.99 12.03 5.0 5.0 True
9694 Sulfaguanidine C7H10N4O2S 4.0 4.0 214.25 -0.56 122.06 2.0 3.0 True
9695 Azapetine C17H17N 0.0 1.0 235.33 3.86 3.24 2.0 5.0 True
9696 Halometasone C22H27ClF2O5 3.0 5.0 444.9 2.41 94.83 2.0 4.0 True
9697 Camostat C20H22N4O5 3.0 6.0 398.42 1.39 134.81 7.0 4.0 True
9698 Nifurtoinol C9H8N4O6 1.0 7.0 268.19 -0.26 129.49 4.0 4.0 True
9699 Butamirate C18H29NO3 0.0 4.0 307.43 3.08 38.77 11.0 4.0 False
9700 Meglumine antimoniate C7H18NO8Sb 7.0 8.0 365.98 -4.53 167.55 6.0 4.0 False
9701 Methylpentynol C6H10O 1.0 1.0 98.14 0.78 20.23 1.0 4.0 True
9702 Fenoxazoline C13H18N2O 1.0 3.0 218.3 2.19 33.62 4.0 5.0 True
9703 Cyclobarbital C12H16N2O3 2.0 3.0 236.27 1.25 75.27 2.0 4.0 True
9704 Camylofin C19H32N2O2 1.0 4.0 320.48 3.25 41.57 11.0 4.0 False
9705 Penamecillin C19H22N2O6S 1.0 7.0 406.46 0.84 102.01 6.0 4.0 True
9706 Bemegride C8H13NO2 1.0 2.0 155.2 0.84 46.17 1.0 4.0 True
9707 Ioglycamic acid C18H10I6N2O7 4.0 5.0 1127.71 5.3 142.03 8.0 4.0 False
9708 Elcatonin C148H244N42O47 48.0 50.0 3363.83 -16.99 1438.93 96.0 4.0 False
9709 Sodium aurotiosulfate AuH4Na3O8S4 0.0 8.0 526.23 -12.65 177.4 0.0 4.0 False
9710 Piromidic acid C14H16N4O3 1.0 6.0 288.31 1.11 88.32 3.0 4.0 True
9711 Fazadinium bromide C28H24Br2N6 0.0 4.0 604.35 -0.6 42.78 4.0 5.0 False
9712 Bioallethrin C19H26O3 0.0 3.0 302.41 4.0 43.37 5.0 4.0 True
9713 Trolamine C6H15NO3 3.0 4.0 149.19 -1.73 63.93 6.0 5.0 True
9714 Tidiacic arginine C11H21N5O6S 8.0 7.0 351.39 -2.15 211.85 7.0 4.0 False
9715 Magnesium gluconate C12H26MgO16 10.0 14.0 450.63 -11.69 345.56 10.0 5.0 False
9716 Obidoxime C14H16N4O3 2.0 5.0 288.31 0.51 82.17 6.0 5.0 True
9717 Glycyrrhizic acid C42H62O16 8.0 13.0 822.94 2.25 267.04 7.0 4.0 False
9718 Tetramethrin C19H25NO4 0.0 4.0 331.41 2.96 63.68 4.0 4.0 True
9719 Cetiedil C20H31NO2S 0.0 4.0 349.54 4.83 29.54 6.0 5.0 True
9720 Mephenoxalone C11H13NO4 1.0 4.0 223.23 1.18 56.79 4.0 4.0 True
9721 Iocarmic acid C24H20I6N4O8 6.0 6.0 1253.87 5.57 191.0 11.0 4.0 False
9722 Peruvoside C30H44O9 3.0 9.0 548.67 2.29 131.75 5.0 4.0 False
9723 Epanolol C20H23N3O4 4.0 6.0 369.42 0.95 114.61 10.0 4.0 False
9724 Meclofenoxate C12H16ClNO3 0.0 4.0 257.72 1.82 38.77 6.0 4.0 True
9725 Fenpiverinium C22H29N2O 1.0 1.0 337.49 3.48 43.09 6.0 5.0 True
9726 Niperotidine C20H26N4O5S 2.0 9.0 434.52 2.76 102.04 12.0 5.0 False
9727 Dexrabeprazole C18H21N3O3S 1.0 5.0 359.45 2.99 77.1 8.0 4.0 True
9728 Aurotioprol C3H6AuNaO4S2 1.0 5.0 390.17 -4.56 77.43 3.0 4.0 True
9729 Monoxerutin C29H34O17 10.0 17.0 654.57 -2.02 278.66 9.0 5.0 False
9730 Mercuric chloride Cl2Hg 0.0 0.0 271.5 1.38 0.0 0.0 11.0 True
9731 Lidoflazine C30H35F2N3O 1.0 3.0 491.63 5.75 35.58 9.0 4.0 False
9732 Vorozole C16H13ClN6 0.0 6.0 324.77 2.85 61.42 3.0 5.0 True
9733 Domiodol C5H9IO3 1.0 3.0 244.03 0.16 38.69 2.0 5.0 True
9734 Emetonium iodide C20H28INO 0.0 1.0 425.35 1.28 9.23 8.0 5.0 True
9735 Vinylbital C11H16N2O3 2.0 3.0 224.26 0.96 75.27 4.0 4.0 True
9736 Ferric sodium citrate C6H4FeNaO7 0.0 7.0 266.93 -8.88 143.45 5.0 4.0 False
9737 Rufloxacin C17H18FN3O3S 1.0 6.0 363.41 1.7 65.78 2.0 4.0 True
9738 Sulfamethoxypyridazine C11H12N4O3S 2.0 6.0 280.31 0.87 107.2 4.0 4.0 True
9739 Myristalkonium C23H42N 0.0 0.0 332.6 6.96 0.0 15.0 5.0 False
9740 Tertatolol C16H25NO2S 2.0 4.0 295.45 2.85 41.49 5.0 5.0 True
9741 Ibacitabine C9H12IN3O4 3.0 7.0 353.12 -0.93 110.6 2.0 4.0 True
9742 Prenalterol C12H19NO3 3.0 4.0 225.29 1.13 61.72 6.0 5.0 True
9743 Cefazedone C18H15Cl2N5O5S3 2.0 10.0 548.46 1.85 134.49 7.0 4.0 False
9744 Guanoclor C9H12Cl2N4O 4.0 3.0 263.13 1.36 83.16 5.0 4.0 True
9745 Aluminium clofibrate C20H21AlCl2O7 0.0 7.0 471.27 1.94 128.72 6.0 5.0 True
9746 Xamoterol C16H25N3O5 4.0 6.0 339.39 -0.24 103.29 8.0 4.0 True
9747 Imipramine oxide C19H24N2O 0.0 2.0 296.41 3.89 26.3 4.0 4.0 True
9748 Acemetacin C21H18ClNO6 1.0 6.0 415.83 3.47 94.83 6.0 4.0 True
9749 Dixyrazine C24H33N3O2S 1.0 6.0 427.61 3.55 39.18 9.0 5.0 True
9750 Dropropizine C13H20N2O2 2.0 4.0 236.32 0.16 46.94 4.0 5.0 True
9751 Magnesium orotate C10H6MgN4O8 4.0 8.0 334.48 -5.53 211.7 2.0 4.0 False
9752 Tilidine C17H23NO2 0.0 3.0 273.38 2.77 29.54 4.0 4.0 True
9753 Chlorbenzoxamine C27H31ClN2O 0.0 3.0 435.01 5.57 15.71 8.0 5.0 False
9754 Aluminium acetotartrate C6H7AlO8 2.0 8.0 234.1 -6.42 160.85 3.0 5.0 False
9755 Fipexide C20H21ClN2O4 0.0 5.0 388.85 2.79 51.24 5.0 4.0 True
9756 Penfluridol C28H27ClF5NO 1.0 2.0 523.97 7.53 23.47 7.0 5.0 False
9757 Clopamide C14H20ClN3O3S 2.0 4.0 345.85 1.9 92.5 3.0 4.0 True
9758 Vinburnine C19H22N2O 0.0 3.0 294.4 3.77 25.24 1.0 4.0 True
9759 Dimethoxanate C19H22N2O3S 0.0 5.0 358.46 4.0 42.01 6.0 4.0 True
9760 Brodimoprim C13H15BrN4O2 2.0 6.0 339.19 2.01 96.28 4.0 5.0 True
9761 Dibunate C18H24O3S 1.0 2.0 320.45 4.68 54.37 1.0 4.0 True
9762 Iodocholesterol (131I) C27H45IO 1.0 1.0 516.56 7.8 20.23 6.0 5.0 False
9763 Demoxytocin C43H65N11O12S2 11.0 14.0 992.19 -2.55 373.51 17.0 4.0 False
9764 Ethadione C7H11NO3 0.0 3.0 157.17 0.76 46.61 1.0 4.0 True
9765 Calcium levulinate C10H14CaO6 0.0 6.0 270.29 -2.17 114.4 6.0 4.0 True
9766 Muzolimine C11H11Cl2N3O 1.0 3.0 272.13 2.56 58.69 2.0 5.0 True
9767 Epomediol C10H18O3 2.0 3.0 186.25 0.69 49.69 0.0 5.0 True
9768 Xipamide C15H15ClN2O4S 3.0 4.0 354.82 2.56 109.49 3.0 4.0 True
9769 Benzylthiouracil C11H10N2OS 2.0 2.0 218.28 2.02 48.65 2.0 4.0 True
9770 Reposal C14H18N2O3 2.0 3.0 262.31 1.5 75.27 2.0 4.0 True
9771 Linopirdine C26H21N3O 0.0 3.0 391.47 4.88 46.09 5.0 5.0 True
9772 Tisopurine C5H4N4S 2.0 3.0 152.18 1.02 57.36 0.0 5.0 True
9773 Mebhydrolin C19H20N2 0.0 2.0 276.38 3.68 8.17 2.0 5.0 True
9774 Dimemorfan C18H25N 0.0 1.0 255.41 3.68 3.24 0.0 5.0 True
9775 Bufylline C11H19N5O3 3.0 7.0 269.31 -1.32 118.93 1.0 4.0 True
9776 Iodoform CHI3 0.0 0.0 393.73 2.58 0.0 0.0 10.0 True
9777 Talampicillin C24H23N3O6S 2.0 8.0 481.53 1.65 128.03 5.0 4.0 True
9778 Xenysalate C19H23NO3 1.0 4.0 313.4 3.56 49.77 7.0 4.0 True
9779 Aspoxicillin C21H27N5O7S 6.0 8.0 493.54 -1.36 191.16 8.0 4.0 False
9780 Carbromal C7H13BrN2O2 2.0 2.0 237.1 1.13 72.19 3.0 4.0 True
9781 Bibrocathol C6HBiBr4O3 0.0 3.0 649.67 2.33 76.12 0.0 5.0 False
9782 Proxazole C17H25N3O 0.0 4.0 287.41 3.5 42.16 8.0 5.0 True
9783 Oxomemazine C18H22N2O2S 0.0 4.0 330.45 3.17 40.62 4.0 4.0 True
9784 Ceftezole C13H12N8O4S3 2.0 12.0 440.49 -0.94 156.09 7.0 4.0 False
9785 Meprotixol C19H23NO2S 1.0 4.0 329.47 3.74 32.7 5.0 5.0 True
9786 Pipemidic acid C14H17N5O3 2.0 7.0 303.32 -0.08 100.35 3.0 4.0 True
9787 Enprostil C23H28O6 2.0 6.0 400.47 2.6 93.06 10.0 4.0 False
9788 Fedrilate C20H29NO4 0.0 5.0 347.46 2.39 48.0 6.0 4.0 True
9789 Etohexadiol C8H18O2 2.0 2.0 146.23 1.17 40.46 5.0 5.0 True
9790 Indanazoline C12H15N3 2.0 3.0 201.27 1.55 36.42 1.0 5.0 True
9791 Cyfluthrin C22H18Cl2FNO3 0.0 4.0 434.29 6.32 59.32 6.0 4.0 False
9792 Calcium silicate CaH6O8Si2 6.0 8.0 230.29 -6.86 167.5 0.0 5.0 False
9793 Copper usnate C18H14CuO7 0.0 7.0 405.85 0.23 123.63 2.0 4.0 True
9794 Potassium permanganate KMnO4 0.0 4.0 158.03 -4.54 74.27 0.0 4.0 True
9795 Ranimustine C10H18ClN3O7 4.0 8.0 327.72 -1.63 140.92 6.0 4.0 False
9796 Methylatropine C18H26NO3 1.0 3.0 304.41 2.08 46.53 4.0 4.0 True
9797 Phenylmercuric borate C12H13BHg2O4 2.0 4.0 633.22 -1.14 93.52 0.0 5.0 False
9798 Caroverine C22H27N3O2 0.0 5.0 365.48 3.34 47.36 8.0 4.0 True
9799 Metampicillin C17H19N3O4S 2.0 5.0 361.42 1.06 99.07 5.0 4.0 True
9800 Doxefazepam C17H14ClFN2O3 2.0 4.0 348.76 1.97 73.13 3.0 5.0 True
9801 Noxytiolin C3H8N2OS 3.0 2.0 120.18 -0.97 44.29 1.0 4.0 True
9802 Dipyrocetyl C11H10O6 1.0 5.0 238.19 1.24 89.9 3.0 4.0 True
9803 Hydroxyethylpromethazine C19H25N2OS 1.0 3.0 329.49 3.75 23.47 5.0 5.0 True
9804 Clopenthixol C22H25ClN2OS 1.0 4.0 400.98 4.24 26.71 5.0 5.0 True
9805 Etofylline nicotinate C15H15N5O4 0.0 9.0 329.32 -0.31 101.01 4.0 4.0 True
9806 Cloprednol C21H25ClO5 3.0 5.0 392.88 1.9 94.83 2.0 4.0 True
9807 Pipenzolate C22H28NO3 1.0 3.0 354.47 3.09 46.53 5.0 4.0 True
9808 Etafenone C21H27NO2 0.0 3.0 325.45 4.22 29.54 10.0 4.0 False
9809 Pyrrobutamine C20H22ClN 0.0 1.0 311.86 5.06 3.24 5.0 5.0 False
9810 Rhenium Re-186 sulfide Re2S7 0.0 0.0 596.38 -0.02 0.0 0.0 5.0 False
9811 Fluorodopa (18F) C9H10FNO4 4.0 4.0 214.18 0.19 103.78 3.0 5.0 True
9812 Clofibride C16H22ClNO4 0.0 4.0 327.81 2.91 55.84 7.0 4.0 True
9813 Timepidium C17H22NOS2 0.0 3.0 320.5 4.11 9.23 3.0 5.0 True
9814 Artemotil C17H28O5 0.0 5.0 312.41 3.23 46.15 2.0 5.0 True
9815 Mefenorex C12H18ClN 1.0 1.0 211.74 2.84 12.03 6.0 5.0 True
9816 Anethole trithione C10H8OS3 0.0 4.0 240.37 4.21 9.23 2.0 4.0 True
9817 Gamolenic acid C18H30O2 1.0 1.0 278.44 5.66 37.3 13.0 5.0 False
9818 Nifuroxazide C12H9N3O5 2.0 6.0 275.22 1.66 117.97 4.0 4.0 True
9819 Fluclorolone C21H25Cl2FO5 3.0 5.0 447.33 2.08 94.83 2.0 4.0 True
9820 Demegestone C21H28O2 0.0 2.0 312.45 4.79 34.14 1.0 4.0 True
9821 Dimazole C15H23N3OS 0.0 5.0 293.44 3.08 28.6 7.0 5.0 True
9822 Imidazole salicylate C10H10N2O3 3.0 3.0 206.2 1.5 86.21 1.0 4.0 True
9823 Iopentol C20H28I3N3O9 7.0 9.0 835.17 -0.97 188.89 13.0 4.0 False
9824 Magnesium phosphate Mg3O8P2 0.0 8.0 262.86 -6.79 172.5 0.0 5.0 False
9825 Fosfructose C6H14O12P2 7.0 8.0 340.11 -3.14 211.28 9.0 4.0 False
9826 Dehydroemetine C29H38N2O4 1.0 6.0 478.63 5.01 52.19 7.0 5.0 False
9827 Etynodiol C20H28O2 2.0 2.0 300.44 3.28 40.46 0.0 4.0 True
9828 Fluticasone C22H27F3O4S 2.0 5.0 444.52 3.47 74.6 2.0 4.0 True
9829 Adefovir C8H12N5O4P 3.0 7.0 273.19 -0.44 136.38 5.0 5.0 True
9830 2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol C15H15NO2 1.0 3.0 241.29 3.46 41.82 3.0 5.0 True
9831 Albendazole oxide C12H15N3O3S 2.0 4.0 281.34 2.26 84.08 4.0 4.0 True
9832 Lormetazepam C16H12Cl2N2O2 1.0 3.0 335.19 3.13 52.9 1.0 5.0 True
9833 Fenofibric acid C17H15ClO4 1.0 3.0 318.76 3.81 63.6 5.0 4.0 True
9834 Enasidenib C19H17F6N7O 3.0 8.0 473.38 4.29 108.74 6.0 5.0 True
9835 Harmaline C13H14N2O 1.0 2.0 214.27 2.54 37.38 1.0 5.0 True
9836 Brofaromine C14H16BrNO2 1.0 3.0 310.19 3.67 34.4 2.0 5.0 True
9837 Iniparib C7H5IN2O3 1.0 3.0 292.03 1.3 86.23 2.0 4.0 True
9838 Pibrentasvir C57H65F5N10O8 4.0 12.0 1113.2 9.45 199.58 15.0 4.0 False
9839 Glecaprevir C38H46F4N6O9S 3.0 11.0 838.88 3.86 195.22 6.0 4.0 False
9840 Methyl nicotinate C7H7NO2 0.0 3.0 137.14 0.87 39.19 1.0 4.0 True
9841 Amylmetacresol C12H18O 1.0 1.0 178.27 3.43 20.23 4.0 5.0 True
9842 Bismuth subgallate C7H5BiO6 3.0 5.0 394.09 -0.16 96.22 1.0 5.0 True
9843 Valproate bismuth C24H45BiO6 0.0 6.0 638.6 2.48 120.39 15.0 5.0 False
9844 Phloxine B C20H2Br4Cl4Na2O5 0.0 5.0 829.64 1.67 93.4 2.0 4.0 False
9845 Coumermycin A1 C55H59N5O20 9.0 20.0 1110.09 5.57 354.89 14.0 4.0 False
9846 Volixibat C38H51N3O12S2 6.0 12.0 805.97 3.59 221.26 14.0 4.0 False
9847 Toyocamycin C12H13N5O4 4.0 9.0 291.27 -1.5 150.44 2.0 5.0 False
9848 Deoxyepinephrine C9H13NO2 3.0 3.0 167.21 0.86 52.49 3.0 5.0 True
9849 Diclofop-methyl C16H14Cl2O4 0.0 4.0 341.19 4.73 44.76 5.0 4.0 True
9850 Candesartan C24H20N6O3 2.0 7.0 440.46 4.03 118.81 7.0 5.0 True
9851 Valopicitabine C15H24N4O6 4.0 10.0 356.38 -1.64 162.92 5.0 4.0 False
9852 2'-C-methylcytidine C10H15N3O5 4.0 8.0 257.25 -2.17 130.83 2.0 5.0 True
9853 Dotatate gallium Ga-68 C65H87GaN14O19S2 14.0 25.0 1500.55 -7.76 505.95 26.0 4.0 False
9854 anle138b C16H11BrN2O2 1.0 3.0 343.18 4.23 47.14 2.0 5.0 True
9855 Semaglutide C187H291N45O59 57.0 56.0 4113.64 -11.63 1646.18 149.0 4.0 False
9856 Relcovaptan C28H27Cl2N3O7S 2.0 7.0 620.51 3.3 139.47 7.0 4.0 False
9857 Ulixertinib C21H22Cl2N4O2 4.0 4.0 433.34 4.67 90.04 7.0 4.0 True
9858 Netarsudil C28H27N3O3 2.0 5.0 453.54 4.89 94.31 7.0 4.0 True
9859 Ligandrol C14H12F6N2O 1.0 3.0 338.25 3.47 47.26 2.0 5.0 True
9860 AC-262536 C18H18N2O 1.0 3.0 278.36 3.2 47.26 1.0 5.0 True
9861 JNJ-28330835 C14H10F6N4O 2.0 4.0 364.25 3.19 77.28 2.0 4.0 True
9862 LGD-3303 C16H14ClF3N2O 1.0 2.0 342.75 4.57 37.79 2.0 4.0 True
9863 S-40503 C15H23N3O3 2.0 5.0 293.37 2.4 78.64 4.0 4.0 True
9864 RAD-140 C20H16ClN5O2 2.0 7.0 393.83 3.98 118.76 5.0 5.0 True
9865 2,5-Dimethoxy-4-ethylthioamphetamine C13H21NO2S 1.0 4.0 255.38 2.71 44.48 6.0 5.0 True
9866 Piperaquine C29H32Cl2N6 0.0 6.0 535.52 5.42 38.74 6.0 5.0 False
9867 Testosterone cypionate C27H40O3 0.0 3.0 412.61 6.4 43.37 4.0 4.0 False
9868 Testosterone enanthate C26H40O3 0.0 3.0 400.6 6.4 43.37 6.0 4.0 False
9869 Testosterone undecanoate C30H48O3 0.0 3.0 456.71 7.96 43.37 10.0 4.0 False
9870 Testosterone enantate benzilic acid hydrazone C40H52N2O4 2.0 5.0 624.87 8.24 87.99 10.0 4.0 False
9871 N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine C18H20N2O3 2.0 5.0 312.37 2.61 74.51 7.0 5.0 True
9872 Ferric cation Fe 0.0 0.0 55.84 -0.0 0.0 0.0 13.0 True
9873 WIN 55212-2 C27H26N2O3 0.0 5.0 426.52 4.6 43.7 4.0 4.0 True
9874 Stanolone acetate C21H32O3 0.0 3.0 332.48 4.53 43.37 1.0 4.0 True
9875 Estradiol acetate C20H26O3 1.0 3.0 314.43 3.83 46.53 1.0 5.0 True
9876 Estradiol benzoate C25H28O3 1.0 3.0 376.5 5.12 46.53 2.0 4.0 False
9877 Estradiol cypionate C26H36O3 1.0 3.0 396.57 6.13 46.53 4.0 4.0 False
9878 Estradiol dienanthate C32H48O4 0.0 4.0 496.73 8.3 52.6 12.0 4.0 False
9879 Estradiol valerate C23H32O3 1.0 3.0 356.51 5.35 46.53 4.0 4.0 False
9880 J147 C18H17F3N2O2 0.0 3.0 350.34 4.24 41.9 4.0 4.0 True
9881 Trestolone acetate C21H30O3 0.0 3.0 330.47 4.31 43.37 1.0 4.0 True
9882 Bronopol C3H6BrNO4 2.0 4.0 199.99 -0.66 83.6 3.0 5.0 True
9883 Calcium saccharate C6H8CaO8 4.0 8.0 248.2 -6.45 161.18 5.0 5.0 False
9884 1,2-dichlorobenzene C6H4Cl2 0.0 0.0 147.0 2.99 0.0 0.0 6.0 True
9885 Isopropyl myristate C17H34O2 0.0 2.0 270.46 5.64 26.3 13.0 4.0 False
9886 Patent Blue C27H33N2O7S2 3.0 6.0 561.7 4.15 135.22 9.0 4.0 False
9887 Quaternium-24 C20H44ClN 0.0 0.0 334.03 3.57 0.0 16.0 5.0 False
9888 Dioctyldimonium C18H40N 0.0 0.0 270.52 5.78 0.0 14.0 5.0 False
9889 Vanadium V 0.0 0.0 50.94 -0.0 0.0 0.0 13.0 True
9890 Racemethionine C5H11NO2S 2.0 3.0 149.22 0.15 63.32 4.0 5.0 True
9891 Potassium carbonate CK2O3 0.0 3.0 138.2 -8.44 63.19 0.0 5.0 True
9892 Selisistat C13H13ClN2O 2.0 1.0 248.71 2.73 58.88 1.0 4.0 True
9893 Copper Cu-64 Cu 0.0 0.0 63.93 -0.0 0.0 0.0 13.0 True
9894 Nomegestrol acetate C23H30O4 0.0 4.0 370.49 4.19 60.44 2.0 4.0 True
9895 Lutetium Lu-177 Lu 0.0 0.0 176.94 0.0 0.0 0.0 13.0 True
9896 5,7,2′-trihydroxy-6,8-dimethoxyflavone C17H14O7 3.0 7.0 330.29 2.59 109.36 3.0 4.0 True
9897 Cyclopropane C3H6 0.0 0.0 42.08 1.17 0.0 0.0 11.0 True
9898 Lutetium Lu 177 dotatate C65H87LuN14O19S2 14.0 25.0 1609.57 -7.38 505.95 26.0 4.0 False
9899 Strontium chloride Cl2Sr 0.0 0.0 158.53 -6.37 0.0 0.0 11.0 True
9900 SB-269970 C18H28N2O3S 1.0 4.0 352.5 2.67 60.85 5.0 4.0 True
9901 Epitizide C10H11ClF3N3O4S3 3.0 6.0 425.86 1.31 118.36 4.0 4.0 True
9902 Dipropyl-4-hydroxytryptamine C16H24N2O 2.0 2.0 260.38 3.54 39.26 7.0 5.0 True
9903 Pipequaline C22H24N2 1.0 2.0 316.45 4.83 24.92 4.0 5.0 True
9904 Azintamide C10H14ClN3OS 0.0 4.0 259.76 2.09 46.09 5.0 4.0 True
9905 MRK-409 C19H17F2N7O 0.0 8.0 397.39 3.04 83.02 5.0 5.0 True
9906 AZD-7325 C19H19FN4O2 2.0 5.0 354.39 3.17 90.13 5.0 4.0 True
9907 Ferric pyrophosphate citrate C18H24Fe4O42P6 12.0 33.0 1321.57 -20.1 803.22 21.0 4.0 False
9908 Magnesium acetate C4H6MgO4 0.0 4.0 142.39 -2.87 80.26 0.0 5.0 True
9909 Baloxavir marboxil C27H23F2N3O7S 0.0 10.0 571.56 3.39 99.54 4.0 4.0 False
9910 Tetraglyme C10H22O5 0.0 5.0 222.28 0.33 46.15 12.0 5.0 False
9911 alpha-Tocopherol succinate C33H54O5 1.0 4.0 530.79 8.9 72.83 16.0 4.0 False
9912 D-alpha-Tocopherol acetate C31H52O3 0.0 3.0 472.75 9.06 35.53 13.0 5.0 False
9913 Choline salicylate C12H19NO4 2.0 4.0 241.29 -0.56 80.59 3.0 5.0 True
9914 Pentetic acid C14H23N3O10 5.0 8.0 393.35 -2.68 196.22 16.0 4.0 False
9915 Hispidulin C16H12O6 3.0 6.0 300.27 2.59 100.13 2.0 5.0 True
9916 5-methoxy-N,N-dimethyltryptamine C13H18N2O 1.0 2.0 218.3 2.28 28.26 4.0 5.0 True
9917 Nabiximols C42H60O4 3.0 4.0 628.94 11.58 69.92 10.0 5.0 False
9918 SR-9009 C20H24ClN3O4S 0.0 6.0 437.95 4.79 75.92 8.0 4.0 True
9919 SR-9011 C23H31ClN4O3S 1.0 5.0 479.05 5.53 78.72 11.0 4.0 False
9920 Sodium bisulfite HNaO3S 1.0 2.0 104.06 -3.66 60.36 0.0 5.0 True
9921 H3B-8800 C31H45N3O6 2.0 8.0 555.72 3.84 112.43 5.0 4.0 False
9922 Bromotheophylline C7H7BrN4O2 1.0 5.0 259.06 -0.28 72.68 0.0 4.0 True
9923 Fosnetupitant C31H35F6N4O5P 1.0 6.0 688.61 5.74 106.03 8.0 4.0 False
9924 Benzoin C14H12O2 1.0 2.0 212.25 2.6 37.3 3.0 4.0 True
9925 Clinafloxacin C17H17ClFN3O3 2.0 5.0 365.79 2.36 88.56 3.0 4.0 True
9926 Thiosalicylic acid C7H6O2S 2.0 2.0 154.19 1.67 37.3 1.0 4.0 True
9927 Taspoglutide C152H232N40O45 49.0 46.0 3339.76 -12.83 1385.09 108.0 4.0 False
9928 Nordazepam C15H11ClN2O 1.0 2.0 270.72 3.13 41.46 1.0 4.0 True
9929 Furafylline C18H16FN3 1.0 3.0 293.35 3.37 48.71 2.0 5.0 True
9930 PZM21 C19H27N3O2S 3.0 4.0 361.51 2.86 64.6 8.0 4.0 True
9931 Tretamine C9H12N6 0.0 6.0 204.24 -0.67 47.7 3.0 5.0 True
9932 Acetyl sulfisoxazole C13H15N3O4S 1.0 6.0 309.35 1.62 106.5 3.0 4.0 True
9933 Darglitazone C23H20N2O4S 1.0 6.0 420.49 4.36 89.27 7.0 4.0 True
9934 Englitazone C20H19NO3S 1.0 4.0 353.44 3.52 55.4 4.0 4.0 True
9935 Madecassic acid C30H48O6 5.0 5.0 504.71 4.0 118.22 2.0 5.0 False
9936 beta-Sitosterol C29H50O 1.0 1.0 414.72 8.02 20.23 6.0 5.0 False
9937 Palmidrol C18H37NO2 2.0 2.0 299.5 4.58 49.33 16.0 4.0 False
9938 Hopantenic acid C10H19NO5 4.0 4.0 233.26 -0.65 106.86 7.0 4.0 True
9939 Cholesteryl chloride C27H45Cl 0.0 0.0 405.11 8.64 0.0 5.0 5.0 False
9940 Sodium zirconium cyclosilicate Na2O9Si3Zr 0.0 9.0 365.45 -14.48 166.05 0.0 5.0 False
9941 Nitrate NO3 0.0 3.0 62.0 -0.24 66.2 0.0 4.0 True
9942 Cannabidivarin C19H26O2 2.0 2.0 286.42 5.07 40.46 4.0 5.0 False
9943 Malacidin A C56H88N12O20 16.0 17.0 1249.38 -3.91 506.76 22.0 4.0 False
9944 Malacidin B C57H90N12O20 16.0 17.0 1263.41 -3.52 506.76 23.0 4.0 False
9945 Asiatic acid C30H48O5 4.0 4.0 488.71 5.03 97.99 2.0 5.0 False
9946 (S)-Warfarin C19H16O4 1.0 4.0 308.33 3.61 67.51 4.0 4.0 True
9947 Nigericin C40H68O11 3.0 10.0 724.97 5.71 142.37 9.0 5.0 False
9948 Valinomycin C54H90N6O18 6.0 18.0 1111.34 2.34 332.4 9.0 4.0 False
9949 Basifungin C60H92N8O10 4.0 10.0 1085.44 5.16 223.94 13.0 4.0 False
9950 SC-236 C16H11ClF3N3O2S 1.0 4.0 401.8 3.86 77.98 3.0 4.0 True
9951 NS-398 C13H18N2O5S 1.0 5.0 314.36 2.68 98.54 5.0 4.0 True
9952 Hycanthone C20H24N2O2S 2.0 5.0 356.49 3.66 52.57 7.0 4.0 True
9953 Concanamycin A C46H75NO14 6.0 14.0 866.1 4.98 225.92 11.0 4.0 False
9954 Dexverapamil C27H38N2O4 0.0 6.0 454.61 5.09 63.95 13.0 5.0 False
9955 Emopamil C23H30N2 0.0 2.0 334.51 5.06 27.03 9.0 5.0 False
9956 Lomerizine C27H30F2N2O3 0.0 5.0 468.54 4.9 34.17 8.0 5.0 True
9957 Tetrandrine C38H42N2O6 0.0 8.0 622.76 7.16 61.86 4.0 5.0 False
9958 Dofequidar C30H31N3O3 1.0 5.0 481.6 3.95 65.9 8.0 4.0 True
9959 Dexniguldipine C36H39N3O6 1.0 8.0 609.72 6.02 111.01 10.0 4.0 False
9960 ONT-093 C32H38N4O 3.0 4.0 494.68 8.1 61.97 11.0 5.0 False
9961 HM-30181 C38H36N6O7 1.0 12.0 688.74 5.32 143.07 11.0 4.0 False
9962 Desmethylsertraline C16H15Cl2N 1.0 1.0 292.21 4.92 26.02 1.0 5.0 True
9963 Reversin 121 C34H47N3O9 3.0 9.0 641.76 4.94 158.36 15.0 4.0 False
9964 Gondoic acid C20H38O2 1.0 1.0 310.52 6.89 37.3 17.0 5.0 False
9965 Icaridin C12H23NO3 1.0 3.0 229.32 2.16 49.77 4.0 4.0 True
9966 Imidurea C11H16N8O8 8.0 8.0 388.3 -4.8 221.54 6.0 4.0 False
9967 Magnesium stearate C36H70MgO4 0.0 4.0 591.26 9.61 80.26 32.0 5.0 False
9968 Medronic acid CH6O6P2 4.0 2.0 176.0 -0.7 115.06 2.0 4.0 True
9969 Hydroxybutyloxide C8H18O3 2.0 3.0 162.23 0.54 49.69 6.0 5.0 True
9970 Acetylcysteine magnesium C10H16MgN2O6S2 4.0 8.0 348.69 -4.04 138.46 6.0 5.0 True
9971 Asiaticoside C48H78O19 12.0 19.0 959.13 -1.03 315.21 9.0 4.0 False
9972 Betiatide C15H17N3O6S 4.0 6.0 367.38 -1.01 141.67 9.0 4.0 False
9973 Bisphenol A diglycidyl ether C21H24O4 0.0 4.0 340.42 3.57 43.52 8.0 5.0 True
9974 Butylparaben C11H14O3 1.0 3.0 194.23 2.35 46.53 4.0 4.0 True
9975 Cadmium Cd 0.0 0.0 112.41 -0.0 0.0 0.0 13.0 True
9976 Cianidanol C15H14O6 5.0 6.0 290.27 1.55 110.38 1.0 5.0 True
9977 Osbond acid C22H34O2 1.0 1.0 330.51 6.77 37.3 15.0 5.0 False
9978 Dimercaptosuccinic acid C4H6O4S2 4.0 4.0 182.22 -0.25 74.6 3.0 4.0 True
9979 Dimethyl sulfone C2H6O2S 0.0 2.0 94.14 -0.34 34.14 0.0 4.0 True
9980 8-epi-Cyanocobalamin C63H88CoN14O14P 15.0 21.0 1355.39 6.22 503.58 26.0 4.0 False
9981 (1,2,6,7-3H)Testosterone C19H28O2 1.0 2.0 296.46 3.88 37.3 0.0 4.0 True
9982 Tocopherylquinone C29H50O3 1.0 3.0 446.72 7.76 54.37 15.0 4.0 False
9983 1,2-icosapentoyl-sn-glycero-3-phosphoserine C47H72NO10P 3.0 9.0 842.06 11.22 171.68 37.0 4.0 False
9984 13-cis-12-(3'-Carboxyphenyl)retinoic acid C27H32O4 2.0 2.0 420.55 6.83 74.6 7.0 5.0 False
9985 Cobalamin C62H88CoN13O14P 9.0 19.0 1329.37 3.31 464.92 26.0 4.0 False
9986 1,2-Distearoyllecithin C44H88NO8P 0.0 8.0 790.16 12.17 111.19 42.0 4.0 False
9987 Triethylhexanoin C27H50O6 0.0 6.0 470.69 6.63 78.9 20.0 4.0 False
9988 Methionine sulfoximine C5H12N2O3S 3.0 4.0 180.23 -0.54 104.24 4.0 3.0 True
9989 Linoleic acid C18H32O2 1.0 1.0 280.45 5.88 37.3 14.0 5.0 False
9990 Sodium 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) C38H74NaO10P 2.0 10.0 744.96 6.26 151.65 38.0 4.0 False
9991 Tetrakis(2-methoxyisobutylisocyanide)copper(I) tetrafluoroborate C24H44BCuF4N4O4 0.0 4.0 602.99 6.62 54.36 8.0 5.0 False
9992 7-Aminodesacetoxycephalosporanic acid C8H10N2O3S 2.0 4.0 214.25 -0.41 83.63 1.0 4.0 True
9993 1,2-Hexanediol C6H14O2 2.0 2.0 118.18 0.53 40.46 4.0 5.0 True
9994 alpha-Arbutin C12H16O7 5.0 7.0 272.25 -1.43 119.61 3.0 5.0 True
9995 Butylene glycol C4H10O2 2.0 2.0 90.12 -0.25 40.46 2.0 5.0 True
9996 Ceramide NP C36H71NO4 4.0 4.0 581.97 9.31 89.79 32.0 4.0 False
9997 Silodrate Al2H2Mg2O12Si3 0.0 9.0 380.84 -11.22 278.07 0.0 5.0 False
9998 Phytosphingosine C18H39NO3 4.0 4.0 317.51 3.12 86.71 16.0 5.0 False
9999 Phenylethyl resorcinol C14H14O2 2.0 2.0 214.26 3.25 40.46 2.0 5.0 True
10000 Parasorbic acid C6H8O2 0.0 2.0 112.13 0.88 26.3 0.0 4.0 True
10001 Dihydroxymethoxychalcone C16H14O4 2.0 4.0 270.28 3.0 66.76 4.0 4.0 True
10002 Menthol C10H20O 1.0 1.0 156.27 2.44 20.23 1.0 5.0 True
10003 Benazeprilat C22H24N2O5 3.0 4.0 396.44 2.09 106.94 8.0 5.0 True
10004 Tenofovir C9H14N5O4P 3.0 7.0 287.22 -0.05 136.38 5.0 5.0 True
10005 Sacubitrilat C22H25NO5 3.0 3.0 383.44 3.36 103.7 10.0 4.0 False
10006 Nadide C21H27N7O14P2 7.0 18.0 663.43 -3.65 321.09 11.0 4.0 False
10007 Macelignan C20H24O4 1.0 4.0 328.41 4.19 47.92 6.0 5.0 True
10008 Methyl salicylate 2-ethylbutyrate C14H18O4 0.0 4.0 250.29 2.81 52.6 5.0 4.0 True
10009 8-chlorotheophylline C7H7ClN4O2 1.0 5.0 214.61 -0.39 72.68 0.0 4.0 True
10010 Octyldodecanol C20H42O 1.0 1.0 298.56 6.88 20.23 17.0 5.0 False
10011 Hypochlorous acid ClHO 1.0 1.0 52.46 0.13 20.23 0.0 8.0 True
10012 (-)-menthol 1-propylene glycol carbonate C14H26O4 1.0 4.0 258.36 2.98 55.76 4.0 4.0 True
10013 Palmitoyl tetrapeptide-7 C34H62N8O7 7.0 7.0 694.92 1.95 252.4 28.0 4.0 False
10014 Silicic acid H2O3Si 0.0 2.0 78.1 -1.44 65.64 0.0 5.0 True
10015 p-Phenylenediamine C6H8N2 2.0 2.0 108.14 0.85 52.04 0.0 5.0 True
10016 Distearyldimonium C38H80N 0.0 0.0 551.07 13.59 0.0 34.0 5.0 False
10017 p-Aminophenol C6H7NO 2.0 2.0 109.13 0.97 46.25 0.0 5.0 True
10018 Loxicodegol C31H49NO10 1.0 11.0 595.73 1.59 106.54 20.0 5.0 False
10019 Glyceryl stearate SE C99H196KNaO16 6.0 16.0 1704.73 19.44 280.54 89.0 4.0 False
10020 Chloric acid ClHO3 1.0 3.0 84.46 -2.94 66.35 0.0 4.0 True
10021 Phosphorus P 0.0 0.0 30.97 0.86 0.0 0.0 13.0 True
10022 Ginsenosides C30H52O2 2.0 2.0 444.74 7.53 40.46 4.0 5.0 False
10023 Gold Au 0.0 0.0 196.97 -0.0 0.0 0.0 13.0 True
10024 Synthetic camphor C10H16O 0.0 1.0 152.24 2.4 17.07 0.0 4.0 True
10025 Oxidronic acid CH6O7P2 5.0 3.0 192.0 -1.38 135.29 2.0 5.0 True
10026 Titanium Ti 0.0 0.0 47.87 -0.0 0.0 0.0 13.0 True
10027 Diazolidinylurea C8H14N4O7 5.0 7.0 278.22 -3.61 153.88 5.0 4.0 False
10028 Dipentamethylenethiuram disulfide C12H20N2S4 0.0 4.0 320.57 3.91 6.48 0.0 4.0 True
10029 alpha-Amyl cinnamaldehyde C14H18O 0.0 1.0 202.3 3.85 17.07 6.0 5.0 True
10030 Benzylparaben C14H12O3 1.0 3.0 228.25 2.75 46.53 3.0 4.0 True
10031 Propylparaben C10H12O3 1.0 3.0 180.2 1.96 46.53 3.0 4.0 True
10032 Tetramethylthiuram monosulfide C6H12N2S3 0.0 3.0 208.38 1.41 6.48 0.0 4.0 True
10033 Nickel sulfate NiO4S 0.0 4.0 154.76 -1.34 80.26 0.0 4.0 True
10034 Dichromate Cr2O7 0.0 7.0 215.99 -2.93 123.63 2.0 4.0 True
10035 Geraniol C10H18O 1.0 1.0 154.25 2.67 20.23 4.0 5.0 True
10036 Cinnamaldehyde C9H8O 0.0 1.0 132.16 1.9 17.07 2.0 5.0 True
10037 Aripiprazole lauroxil C36H51Cl2N3O4 0.0 6.0 660.73 8.68 62.32 19.0 4.0 False
10038 Cinnamyl alcohol C9H10O 1.0 1.0 134.18 1.69 20.23 2.0 5.0 True
10039 Hydroxycitronellal C10H20O2 1.0 2.0 172.27 2.15 37.3 6.0 4.0 True
10040 Isoeugenol C10H12O2 1.0 2.0 164.2 2.43 29.46 2.0 5.0 True
10041 Ethylenediamine C2H8N2 2.0 2.0 60.1 -1.1 52.04 1.0 5.0 True
10042 Diphenylguanidine C13H13N3 3.0 1.0 211.27 3.15 47.91 2.0 5.0 True
10043 Ditiocarb zinc C10H20N2S4Zn 0.0 4.0 361.94 2.32 6.48 4.0 5.0 True
10044 Zinc dibutyldithiocarbamate C18H36N2S4Zn 0.0 4.0 474.16 5.44 6.48 12.0 5.0 False
10045 4-(Isopropylamino)diphenylamine C15H18N2 2.0 2.0 226.32 4.25 24.06 4.0 5.0 True
10046 N-Cyclohexyl-N'-phenyl-1,4-phenylenediamine C18H22N2 2.0 2.0 266.39 5.17 24.06 4.0 5.0 False
10047 Methylchloroisothiazolinone C4H4ClNOS 0.0 3.0 149.6 1.1 22.0 0.0 5.0 True
10048 Quaternium-15 C9H16Cl2N4 0.0 3.0 251.16 -2.75 9.72 2.0 5.0 True
10049 Bromothalonil C6H6Br2N2 0.0 2.0 265.94 2.34 47.58 3.0 5.0 True
10050 Thiohexam C13H16N2S2 1.0 4.0 264.42 4.23 24.92 3.0 5.0 True
10051 2,2'-Dibenzothiazyl disulfide C14H8N2S4 0.0 6.0 332.5 5.71 25.78 3.0 5.0 False
10052 Morpholinylmercaptobenzothiazole C11H12N2OS2 0.0 5.0 252.36 2.64 25.36 2.0 5.0 True
10053 Disperse Blue 106 C14H17N5O3S 1.0 8.0 335.39 3.59 104.22 7.0 4.0 True
10054 Nickel cation Ni 0.0 0.0 58.69 -0.0 0.0 0.0 13.0 True
10055 Cobaltous cation Co 0.0 0.0 58.93 -0.0 0.0 0.0 13.0 True
10056 Cobalt chloride Cl2Co 0.0 0.0 129.84 -5.99 0.0 0.0 11.0 True
10057 Fosinoprilat C23H34NO5P 2.0 3.0 435.5 4.16 94.91 9.0 4.0 True
10058 Ramiprilat C21H28N2O5 3.0 4.0 388.46 1.9 106.94 8.0 4.0 True
10059 Trandolaprilat C22H30N2O5 3.0 4.0 402.49 2.29 106.94 8.0 4.0 True
10060 Moexiprilat C25H30N2O7 3.0 6.0 470.52 2.11 125.4 10.0 4.0 False
10061 Methylparaben C8H8O3 1.0 3.0 152.15 1.18 46.53 1.0 4.0 True
10062 Perindoprilat C17H28N2O5 3.0 4.0 340.42 1.46 106.94 7.0 4.0 True
10063 Rose bengal lactone C20H4Cl4I4O5 2.0 5.0 973.67 8.7 75.99 0.0 4.0 False
10064 Quinaprilat C23H26N2O5 3.0 4.0 410.47 2.09 106.94 8.0 4.0 True
10065 Telotristat C25H22ClF3N6O3 3.0 8.0 546.94 4.51 142.17 8.0 5.0 False
10066 Monomethyl fumarate C5H6O4 1.0 3.0 130.1 -0.2 63.6 2.0 4.0 True
10067 Beclomethasone 17-monopropionate C25H33ClO6 2.0 6.0 464.99 3.13 100.9 4.0 4.0 True
10068 Technetium Tc-99m Tc 0.0 0.0 98.91 -0.0 0.0 0.0 13.0 True
10069 Threonic acid C4H8O5 4.0 4.0 136.1 -2.21 97.99 3.0 5.0 True
10070 Deacetylbisacodyl C18H15NO2 2.0 3.0 277.32 3.67 53.35 3.0 5.0 True
10071 2-Ethylhexyl 4-phenylbenzophenone-2'-carboxylate C28H30O3 0.0 3.0 414.55 6.96 43.37 10.0 4.0 False
10072 Sorbitan C6H12O5 4.0 5.0 164.16 -2.54 90.15 2.0 5.0 True
10073 L-Lactic acid C3H6O3 2.0 2.0 90.08 -0.55 57.53 1.0 5.0 True
10074 DL-alpha-Tocopherol C29H50O2 1.0 2.0 430.72 8.84 29.46 12.0 5.0 False
10075 DL-alpha tocopheryl acetate C31H52O3 0.0 3.0 472.75 9.06 35.53 13.0 5.0 False
10076 Acetylcysteine zinc C10H16N2O6S2Zn 4.0 8.0 389.77 -3.66 138.46 6.0 4.0 True
10077 Acetylcysteine amide C5H10N2O2S 3.0 3.0 162.21 -1.09 72.19 3.0 4.0 True
10078 Calcium phosphate dihydrate CaH5O6P 1.0 3.0 172.09 -4.22 146.42 0.0 5.0 False
10079 Sodium ascorbate C6H7NaO6 3.0 6.0 198.11 -5.6 110.05 2.0 4.0 True
10080 Calcium ascorbate C12H14CaO12 6.0 12.0 390.31 -5.59 220.1 4.0 4.0 False
10081 Magnesium ascorbate C12H14MgO12 6.0 12.0 374.54 -5.59 220.1 4.0 4.0 False
10082 Zinc ascorbate C12H14O12Zn 6.0 12.0 415.62 -5.21 220.1 4.0 4.0 False
10083 Niacinamide ascorbate C12H14N2O7 5.0 8.0 298.25 -1.23 163.2 3.0 4.0 False
10084 Zinc acetate C4H6O4Zn 0.0 4.0 183.48 -2.49 80.26 0.0 5.0 True
10085 Ferrous gluconate C12H22FeO14 10.0 14.0 446.14 -9.66 282.56 10.0 5.0 False
10086 Ferrous succinate C4H4FeO4 0.0 4.0 171.92 -2.74 80.26 3.0 4.0 True
10087 Ferrous ascorbate C12H14FeO12 6.0 12.0 406.08 -5.21 220.1 4.0 4.0 False
10088 Ferrous fumarate C4H2FeO4 0.0 4.0 169.9 -2.96 80.26 2.0 5.0 True
10089 Potassium triiodide I3K 0.0 0.0 419.81 -4.22 0.0 0.0 10.0 True
10090 Zinc glycinate C4H8N2O4Zn 2.0 6.0 213.51 -4.61 132.3 2.0 5.0 True
10091 Zinc carbonate C2H6O12Zn5 0.0 12.0 549.01 -5.97 306.38 0.0 5.0 False
10092 Manganese citrate C12H10Mn3O14 2.0 14.0 543.01 -10.51 281.24 10.0 5.0 False
10093 Sodium molybdate MoNa2O4 0.0 4.0 205.92 -8.61 80.26 0.0 4.0 True
10094 Calcium magnesium potassium carbonate chloride hydroxide CH3CaClK2MgO6 0.0 6.0 289.06 -7.5 153.19 0.0 5.0 False
10095 Potassium acetate C2H3KO2 0.0 2.0 98.14 -4.24 40.13 0.0 5.0 True
10096 Potassium sulfate K2O4S 0.0 4.0 174.26 -7.33 80.26 0.0 4.0 True
10097 Potassium K 0.0 0.0 40.11 -0.65 0.0 0.0 13.0 True
10098 Ferrous glycine sulfate C4H10FeN2O8S 4.0 8.0 302.04 -5.27 206.9 2.0 4.0 False
10099 Sodium phosphate, dibasic HNa2O4P 1.0 3.0 141.96 -8.18 83.42 0.0 5.0 True
10100 Sodium borate B4Na2O7 0.0 7.0 201.22 -10.24 92.27 0.0 5.0 True
10101 Lithium hydroxide HLiO 0.0 1.0 23.95 -3.17 30.0 0.0 9.0 True
10102 Lithium citrate C6H5Li3O7 1.0 7.0 209.92 -14.24 140.62 5.0 5.0 False
10103 Lithium succinate C4H4Li2O4 0.0 4.0 129.95 -8.73 80.26 3.0 4.0 True
10104 Lithium carbonate CLi2O3 0.0 3.0 73.89 -8.44 63.19 0.0 5.0 True
10105 Ferrous cation Fe 0.0 0.0 55.84 -0.0 0.0 0.0 13.0 True
10106 Acetate C2H3O2 0.0 2.0 59.04 -1.24 40.13 0.0 6.0 True
10107 Mometasone furoate C27H30Cl2O6 1.0 6.0 521.44 4.87 93.81 4.0 4.0 False
10108 Magnesium H2Mg 0.0 0.0 26.32 -0.92 0.0 0.0 13.0 True
10109 Magnesium levulinate C10H14MgO6 0.0 6.0 254.52 -2.17 114.4 6.0 4.0 True
10110 Magnesium lactate C6H10MgO6 2.0 6.0 202.44 -4.15 120.72 2.0 5.0 True
10111 Sodium cation Na 0.0 0.0 22.99 -3.0 0.0 0.0 13.0 True
10112 Aluminium phosphate AlO4P 0.0 4.0 121.95 -3.21 86.25 0.0 5.0 True
10113 Aluminum acetate C6H9AlO6 0.0 6.0 204.11 -4.11 120.39 0.0 5.0 True
10114 Aluminum cation Al 0.0 0.0 26.98 -0.38 0.0 0.0 13.0 True
10115 Tetraferric tricitrate decahydrate C18H32Fe4O31 0.0 21.0 967.8 -25.91 745.35 15.0 4.0 False
10116 Silver cation Ag 0.0 0.0 107.87 -0.0 0.0 0.0 13.0 True
10117 Hydroxide ion HO 0.0 1.0 17.01 -0.18 30.0 0.0 10.0 True
10118 Phosphate ion O4P 0.0 4.0 94.97 -2.82 86.25 0.0 5.0 True
10119 Gallium cation Ga 0.0 0.0 69.72 -0.38 0.0 0.0 13.0 True
10120 Chromic cation Cr 0.0 0.0 52.0 -0.0 0.0 0.0 13.0 True
10121 Chromic citrate C6H5CrO7 1.0 7.0 241.09 -5.26 140.62 5.0 5.0 False
10122 Chromic nitrate CrN3O9 0.0 9.0 238.01 -0.72 198.6 0.0 5.0 False
10123 Chromium gluconate C18H33CrO21 15.0 21.0 637.44 -14.49 423.84 15.0 5.0 False
10124 Chromium nicotinate C18H12CrN3O6 0.0 9.0 418.31 -1.67 159.06 3.0 4.0 False
10125 Chromous sulfate CrO4S 0.0 4.0 148.06 -1.34 80.26 0.0 4.0 True
10126 Carbonate ion CO3 0.0 3.0 60.01 -2.45 63.19 0.0 5.0 True
10127 Zinc cation Zn 0.0 0.0 65.39 -0.0 0.0 0.0 13.0 True
10128 Zinc chloride Cl2Zn 0.0 0.0 136.3 -5.99 0.0 0.0 11.0 True
10129 Gold cation (1+) Au 0.0 0.0 196.97 -0.0 0.0 0.0 13.0 True
10130 Indium cation In-111 In 0.0 0.0 110.91 -0.38 0.0 0.0 13.0 True
10131 Strontium cation Sr-89 Sr 0.0 0.0 88.91 -0.38 0.0 0.0 13.0 True
10132 Chromate ion Cr-51 CrO4 0.0 4.0 114.94 -2.62 80.26 0.0 4.0 True
10133 Hydrocortisone aceponate C26H36O7 1.0 7.0 460.57 3.31 106.97 5.0 4.0 True
10134 Hydrocortisone acetate C23H32O6 2.0 6.0 404.5 2.35 100.9 3.0 4.0 True
10135 Hydrocortisone butyrate C25H36O6 2.0 6.0 432.56 3.13 100.9 5.0 4.0 True
10136 Hydrocortisone cypionate C29H42O6 2.0 6.0 486.65 4.3 100.9 6.0 4.0 True
10137 Hydrocortisone phosphate C21H31O8P 4.0 6.0 442.45 1.9 141.36 4.0 4.0 False
10138 Hydrocortisone probutate C28H40O7 1.0 7.0 488.62 4.09 106.97 7.0 4.0 True
10139 Hydrocortisone valerate C26H38O6 2.0 6.0 446.58 3.52 100.9 6.0 4.0 True
10140 Hydrocortisone succinate C25H34O8 3.0 7.0 462.54 2.2 138.2 6.0 4.0 True
10141 Sulfate ion O4S 0.0 4.0 96.06 -1.34 80.26 0.0 4.0 True
10142 Chloride ion Cl 0.0 0.0 35.45 -3.0 0.0 0.0 13.0 True
10143 Gallium cation Ga-67 Ga 0.0 0.0 66.93 -0.38 0.0 0.0 13.0 True
10144 Gallium chloride Ga-67 Cl3Ga 0.0 0.0 173.29 -9.37 0.0 0.0 10.0 True
10145 Phosphorus P-32 H3P 0.0 0.0 35.0 0.06 0.0 0.0 13.0 True
10146 Cupric cation Cu 0.0 0.0 63.55 -0.0 0.0 0.0 13.0 True
10147 Borate ion B4O7 0.0 7.0 155.24 -4.24 92.27 0.0 5.0 True
10148 Dotatate C65H90N14O19S2 17.0 22.0 1435.65 -3.37 497.46 26.0 4.0 False
10149 Ursadiol C30H50O2 2.0 2.0 442.73 7.28 40.46 0.0 5.0 False
10150 Peracetic acid C2H4O3 1.0 3.0 76.05 0.02 46.53 0.0 4.0 True
10151 Ethylhexylglycerin C11H24O3 2.0 3.0 204.31 1.57 49.69 9.0 5.0 True
10152 Ivosidenib C28H22ClF3N6O3 1.0 6.0 582.97 4.32 119.29 7.0 4.0 False
10153 Tedizolid C17H15FN6O3 1.0 8.0 370.34 1.4 106.26 4.0 5.0 True
10154 Hydroxyprogesterone C21H30O3 1.0 3.0 330.47 3.84 54.37 1.0 4.0 True
10155 Radium Ra-223 cation Ra 0.0 0.0 223.02 0.0 0.0 0.0 13.0 True
10156 Bismuth cation Bi 0.0 0.0 208.98 -0.38 0.0 0.0 13.0 True
10157 Phosphate ion P-32 O4P 0.0 4.0 95.97 -2.82 86.25 0.0 5.0 True
10158 Cobalt Co 0.0 0.0 58.93 -0.0 0.0 0.0 13.0 True
10159 Eslicarbazepine C15H14N2O2 2.0 2.0 254.29 2.49 66.56 0.0 4.0 True
10160 Thallous cation Tl-201 Tl 0.0 0.0 200.97 -0.38 0.0 0.0 13.0 True
10161 Calcium cation Ca 0.0 0.0 40.08 -0.38 0.0 0.0 13.0 True
10162 Gadolinium cation (3+) Gd 0.0 0.0 157.25 0.0 0.0 0.0 13.0 True
10163 Lanthanum III cation La 0.0 0.0 138.91 0.0 0.0 0.0 13.0 True
10164 CPI-1205 C27H33F3N4O3 2.0 5.0 518.58 4.72 79.36 7.0 4.0 False
10165 Segesterone acetate C23H30O4 0.0 4.0 370.49 4.19 60.44 2.0 4.0 True
10166 Segesterone C21H28O3 1.0 3.0 328.45 3.61 54.37 1.0 4.0 True
10167 Caprylyl glycol C8H18O2 2.0 2.0 146.23 1.31 40.46 6.0 5.0 True
10168 Loteprednol C21H27ClO5 2.0 5.0 394.9 2.74 83.83 2.0 4.0 True
10169 Edetate calcium disodium anhydrous C10H12CaN2Na2O8 0.0 10.0 374.27 -13.78 167.0 11.0 4.0 False
10170 Edetate copper disodium C10H12CuN2Na2O8 0.0 10.0 397.74 -13.4 167.0 11.0 4.0 False
10171 Edetate disodium anhydrous C10H14N2Na2O8 2.0 8.0 336.21 -10.73 161.34 11.0 4.0 False
10172 Sodium phosphate tribasic dodecahydrate H24Na3O16P 0.0 4.0 380.12 -21.71 464.25 0.0 5.0 False
10173 Acetyl chloride C2H3ClO 0.0 1.0 78.5 0.77 17.07 0.0 8.0 True
10174 Nandrolone hydrogen sulfate C18H26O5S 1.0 4.0 354.47 3.32 80.67 2.0 4.0 True
10175 Meprednisone acetate C24H30O6 1.0 6.0 414.5 2.58 97.74 3.0 4.0 True
10176 Pregnenolone acetate C23H34O3 0.0 3.0 358.52 5.09 43.37 2.0 5.0 False
10177 Oxyphenisatin acetate C24H19NO5 1.0 5.0 401.42 3.82 81.7 4.0 4.0 True
10178 Pseudosaccharin chloride C7H4ClNO2S 0.0 2.0 201.63 1.37 46.5 0.0 4.0 True
10179 Trifluoroethyl acetate C4H5F3O2 0.0 2.0 142.08 1.11 26.3 1.0 4.0 True
10180 Tyramine O-sulfate C8H11NO4S 2.0 4.0 217.25 0.37 89.62 4.0 4.0 True
10181 Prednisolone phosphate C21H29O8P 4.0 6.0 440.43 1.67 141.36 4.0 4.0 False
10182 Prednisolone tebutate C27H38O6 2.0 6.0 458.6 3.54 100.9 4.0 4.0 True
10183 Prednisolone hemisuccinate C25H32O8 3.0 7.0 460.52 1.97 138.2 6.0 4.0 True
10184 Fluprednidene acetate C24H29FO6 2.0 6.0 432.49 2.39 100.9 3.0 4.0 True
10185 Curcumin sulfate C21H20O9S 2.0 8.0 448.45 2.85 136.43 10.0 4.0 False
10186 Triciribine phosphate C13H17N6O7P 5.0 11.0 400.29 -1.77 188.78 4.0 5.0 False
10187 Fluprednisolone acetate C23H29FO6 2.0 6.0 420.48 2.08 100.9 3.0 4.0 True
10188 Diloxanide furoate C14H11Cl2NO4 0.0 4.0 328.15 3.27 59.75 4.0 4.0 True
10189 Boldenone undecylenate C30H44O3 0.0 3.0 452.68 7.51 43.37 10.0 4.0 False
10190 Isoflupredone acetate C23H29FO6 2.0 6.0 420.48 2.22 100.9 3.0 4.0 True
10191 Estriol tripropionate C27H36O6 0.0 6.0 456.58 5.11 78.9 6.0 4.0 False
10192 Lypressin C46H65N13O12S2 13.0 16.0 1056.24 -4.33 425.55 19.0 4.0 False
10193 Methylprednisolone aceponate C27H36O7 1.0 7.0 472.58 3.34 106.97 5.0 4.0 True
10194 Methylprednisolone hemisuccinate C26H34O8 3.0 7.0 474.55 2.22 138.2 6.0 4.0 True
10195 Nitrogen trichloride Cl3N 0.0 1.0 120.37 1.75 3.24 0.0 8.0 True
10196 Prednisone acetate C23H28O6 1.0 6.0 400.47 2.34 97.74 3.0 4.0 True
10197 Sulfur chloride Cl2S2 0.0 2.0 135.04 2.68 0.0 1.0 7.0 True
10198 Acetyl simvastatin C27H40O6 0.0 6.0 460.61 5.16 78.9 7.0 4.0 False
10199 Dexamethasone acetate C24H31FO6 2.0 6.0 434.5 2.47 100.9 3.0 4.0 True
10200 Menadiol diphosphate C11H12O8P2 4.0 4.0 334.16 2.09 133.52 4.0 5.0 True
10201 Perphenazine enanthate C28H38ClN3O2S 0.0 6.0 516.15 6.46 36.02 12.0 4.0 False
10202 Clocortolone acetate C24H30ClFO5 1.0 5.0 452.95 3.57 80.67 3.0 4.0 True
10203 Clocortolone caproate C28H38ClFO5 1.0 5.0 509.06 5.13 80.67 7.0 4.0 False
10204 Bisoxatin acetate C24H19NO6 1.0 6.0 417.42 3.81 90.93 4.0 4.0 True
10205 Drostanolone propionate C23H36O3 0.0 3.0 360.54 5.17 43.37 2.0 4.0 False
10206 Chlorphenesin carbamate C10H12ClNO4 2.0 4.0 245.66 1.18 81.78 5.0 4.0 True
10207 Paramethasone acetate C24H31FO6 2.0 6.0 434.5 2.32 100.9 3.0 4.0 True
10208 Chloramphenicol palmitate C27H42Cl2N2O6 2.0 6.0 561.55 6.94 118.77 21.0 4.0 False
10209 Melengestrol acetate C25H32O4 0.0 4.0 396.53 4.74 60.44 2.0 4.0 True
10210 Trenbolone acetate C20H24O3 0.0 3.0 312.41 3.9 43.37 1.0 4.0 True
10211 Loperamide oxide C29H33ClN2O3 1.0 3.0 493.05 5.1 63.6 7.0 4.0 False
10212 Flunisolide acetate C26H33FO7 1.0 7.0 476.54 2.85 99.13 3.0 4.0 True
10213 Ribavirin monophosphate C8H13N4O8P 5.0 9.0 324.19 -2.89 190.25 5.0 4.0 False
10214 Difluocortolone pivalate C27H36F2O5 1.0 5.0 478.58 4.33 80.67 3.0 4.0 True
10215 Bornyl acetate C12H20O2 0.0 2.0 196.29 2.76 26.3 1.0 4.0 True
10216 Oleoyl chloride C18H33ClO 0.0 1.0 300.91 6.79 17.07 15.0 5.0 False
10217 Phenyl hydrogen sulfate C6H6O4S 1.0 3.0 174.18 0.87 63.6 2.0 4.0 True
10218 Dienestrol diacetate C22H22O4 0.0 4.0 350.41 5.04 52.6 5.0 5.0 False
10219 Betamethasone phosphate C22H30FO8P 4.0 6.0 472.45 2.01 141.36 4.0 4.0 False
10220 Lauroyl chloride C12H23ClO 0.0 1.0 218.77 4.67 17.07 10.0 5.0 False
10221 Temazepam acetate C18H15ClN2O3 0.0 4.0 342.78 3.04 58.97 2.0 5.0 True
10222 Oxazepam acetate C17H13ClN2O3 1.0 4.0 328.76 3.02 67.76 2.0 4.0 True
10223 Flurandrenolide acetate C26H35FO7 1.0 7.0 478.56 3.07 99.13 3.0 4.0 True
10224 Estramustine phosphate C23H32Cl2NO6P 2.0 4.0 520.39 5.3 96.3 7.0 4.0 False
10225 Temsavir C24H23N7O4 1.0 8.0 473.49 1.63 126.31 5.0 4.0 True
10226 Fagrocorat C29H29F3N2O2 2.0 3.0 494.56 6.16 62.22 4.0 4.0 False
10227 Gestonorone caproate C26H38O4 0.0 4.0 414.59 5.58 60.44 6.0 4.0 False
10228 Norethindrone enanthate C27H38O3 0.0 3.0 410.6 6.01 43.37 6.0 3.0 False
10229 Quingestanol acetate C27H36O3 0.0 3.0 408.58 5.95 35.53 3.0 4.0 False
10230 Combretastatin A4 C18H20O5 1.0 5.0 316.35 3.6 57.15 6.0 5.0 True
10231 Cortisone C21H28O5 2.0 5.0 360.45 1.99 91.67 2.0 4.0 True
10232 Dextrorphan C17H23NO 1.0 2.0 257.38 3.08 23.47 0.0 5.0 True
10233 Prezatide copper C14H23CuN6O4 5.0 7.0 402.92 -3.24 179.05 11.0 4.0 False
10234 Ferric oxyhydroxide FeHO2 0.0 1.0 88.85 -0.3 58.5 0.0 7.0 True
10235 Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate C17H18N2O3 2.0 5.0 298.34 1.64 71.45 6.0 3.0 True
10236 Sodium metavanadate NaO3V 0.0 3.0 121.93 -4.43 57.2 0.0 4.0 True
10237 Dexamethasone metasulfobenzoate C29H33FO9S 3.0 8.0 576.64 3.01 155.27 5.0 4.0 False
10238 Ribitol C5H12O5 5.0 5.0 152.15 -2.95 101.15 4.0 5.0 True
10239 Ceramide AP C36H73NO5 5.0 5.0 599.98 8.51 110.02 33.0 4.0 False
10240 Ceramide NG C36H73NO3 3.0 3.0 567.98 10.57 69.56 33.0 4.0 False
10241 Tosylchloramide C7H8ClNO2S 1.0 2.0 205.67 1.43 46.17 2.0 4.0 True
10242 Tenivastatin C25H40O6 3.0 5.0 436.59 4.11 104.06 10.0 4.0 False
10243 Cinazepam C19H14BrClN2O5 2.0 5.0 465.69 3.63 105.06 5.0 4.0 True
10244 Clonazolam C17H12ClN5O2 0.0 6.0 353.77 3.49 86.21 2.0 4.0 True
10245 Nitrazolam C17H13N5O2 0.0 6.0 319.32 2.83 86.21 2.0 5.0 True
10246 Pyrazolam C16H12BrN5 0.0 5.0 354.21 3.08 55.96 1.0 5.0 True
10247 Bentazepam C17H16N2OS 1.0 3.0 296.39 3.42 41.46 1.0 5.0 True
10248 Brovanexine C24H28Br2N2O4 1.0 5.0 568.31 6.16 67.87 7.0 4.0 False
10249 ADU-S100 C20H24N10O10P2S2 6.0 20.0 690.55 0.24 269.22 2.0 4.0 False
10250 Larotrectinib C21H22F2N6O2 2.0 6.0 428.44 2.95 86.0 3.0 4.0 True
10251 Cefamandole nafate C19H18N6O6S2 2.0 11.0 490.52 -0.04 156.61 9.0 4.0 False
10252 Dabigatran C25H25N7O3 4.0 7.0 471.52 2.99 150.22 9.0 4.0 False
10253 Riboflavin tetrabutyrate C33H44N4O10 1.0 13.0 656.73 3.68 185.84 17.0 4.0 False
10254 Mebenil C14H13NO 1.0 1.0 211.26 3.25 29.1 2.0 4.0 True
10255 Rebeccamycin C27H21Cl2N3O7 5.0 8.0 570.39 3.25 146.04 3.0 4.0 False
10256 Queuine C12H15N5O3 6.0 6.0 277.28 -1.42 140.05 3.0 4.0 False
10257 Ceftobiprole medocaril C26H26N8O11S2 4.0 16.0 690.67 -0.54 264.3 8.0 4.0 False
10258 Cannabigerol C21H32O2 2.0 2.0 316.49 6.07 40.46 9.0 5.0 False
10259 Cannabichromene C21H30O2 1.0 2.0 314.47 6.04 29.46 7.0 5.0 False
10260 Cannabivarin C19H22O2 1.0 2.0 282.38 4.95 29.46 2.0 5.0 True
10261 Cannabinol C21H26O2 1.0 2.0 310.44 5.73 29.46 4.0 5.0 False
10262 Phenolsulfonic acid C6H6O4S 2.0 3.0 174.18 0.64 74.6 1.0 4.0 True
10263 Polymyxin B C56H98N16O13 18.0 18.0 1203.5 -5.24 490.66 29.0 4.0 False
10264 Lauryl glucoside C18H36O6 4.0 6.0 348.48 1.72 99.38 13.0 5.0 False
10265 Cidoxepin C19H21NO 0.0 2.0 279.38 3.96 12.47 3.0 5.0 True
10266 Racephedrine C10H15NO 2.0 2.0 165.24 1.33 32.26 3.0 5.0 True
10267 Hydroxystilbamidine C16H16N4O 5.0 3.0 280.33 2.13 119.97 4.0 4.0 True
10268 Solriamfetol C10H14N2O2 2.0 3.0 194.23 0.65 78.34 4.0 5.0 True
10269 beta-Isosparteine C15H26N2 0.0 2.0 234.39 2.35 6.48 0.0 5.0 True
10270 meso-Tartaric acid C4H6O6 4.0 4.0 150.09 -2.12 115.06 3.0 5.0 True
10271 Narlaprevir C36H61N5O7S 4.0 7.0 707.98 3.62 170.85 13.0 4.0 False
10272 Remdesivir C27H35N6O8P 4.0 13.0 602.59 2.31 203.55 13.0 4.0 False
10273 Cycloguanil C11H14ClN5 2.0 5.0 251.72 1.53 80.0 1.0 5.0 True
10274 Rivoceranib C24H23N5O 2.0 5.0 397.48 4.68 90.7 6.0 5.0 True
10275 Etrasimod C26H26F3NO3 2.0 2.0 457.49 6.93 62.32 6.0 4.0 False
10276 PF-06459988 C19H22ClN7O3 2.0 8.0 431.88 2.13 110.19 7.0 4.0 True
10277 Pamiparib C16H15FN4O 2.0 3.0 298.32 2.08 60.49 0.0 4.0 True
10278 Lanraplenib C23H25N9O 2.0 10.0 443.52 2.03 109.73 5.0 5.0 True
10279 DCFBC F-18 C16H19FN2O7S 5.0 5.0 401.4 1.13 153.03 11.0 4.0 False
10280 Lifirafenib C25H17F3N4O3 2.0 5.0 478.43 5.3 89.13 3.0 4.0 False
10281 Balipodect C23H17FN6O2 0.0 8.0 428.43 3.42 79.76 5.0 5.0 True
10282 Cavosonstat C16H10ClNO3 2.0 3.0 299.71 3.96 70.42 2.0 4.0 True
10283 Murepavadin C73H112N22O16 22.0 22.0 1553.84 -6.83 617.98 21.0 4.0 False
10284 LGD-6972 C43H46N2O5S 3.0 4.0 702.92 8.83 112.57 11.0 4.0 False
10285 Diroximel fumarate C11H13NO6 0.0 6.0 255.23 -0.59 89.98 5.0 4.0 True
10286 Fenebrutinib C37H44N8O4 2.0 11.0 664.81 3.57 120.99 7.0 5.0 False
10287 Nerofe C96H129N21O20 25.0 21.0 1897.22 -0.03 666.11 54.0 4.0 False
10288 BMS-830216 C24H22ClN2O7PS 2.0 8.0 548.94 5.04 120.11 9.0 5.0 False
10289 Zatolmilast C21H15ClF3NO2 1.0 2.0 405.8 5.64 50.19 5.0 4.0 False
10290 GDC-0425 C18H19N5O 1.0 5.0 321.38 2.85 77.83 3.0 5.0 True
10291 AZD-5991 C35H34ClN5O3S2 1.0 9.0 672.28 8.18 87.1 1.0 5.0 False
10292 RO-5045337 C38H48Cl2N4O4S 0.0 6.0 727.8 7.75 82.52 9.0 4.0 False
10293 AZD-3759 C22H23ClFN5O3 1.0 7.0 459.91 4.31 79.82 4.0 4.0 True
10294 PF-06821497 C22H24Cl2N2O5 1.0 5.0 467.35 3.53 80.86 6.0 5.0 True
10295 Lanifibranor C19H15ClN2O4S2 1.0 6.0 434.93 4.55 89.26 6.0 4.0 True
10296 ONO-2952 C22H20ClFN2O2 1.0 2.0 398.87 4.95 45.33 2.0 5.0 True
10297 AMY-101 C83H117N23O18S2 21.0 23.0 1789.13 -2.04 641.75 29.0 4.0 False
10298 Iodine I-125 I 0.0 0.0 124.9 0.89 0.0 0.0 13.0 True
10299 Piflufolastat F 18 C18H23FN4O8 6.0 6.0 441.4 0.19 195.02 13.0 4.0 False
10300 Avexitide C149H234N40O47S 45.0 47.0 3369.81 -14.57 1390.28 108.0 4.0 False
10301 Lumicitabine C18H25ClFN3O6 1.0 9.0 433.86 1.44 122.74 7.0 4.0 True
10302 AZD-1656 C24H26N6O5 1.0 9.0 478.51 2.88 128.66 9.0 4.0 True
10303 PF-232798 C29H40FN5O2 1.0 5.0 509.67 4.31 70.47 7.0 4.0 False
10304 Lanabecestat C26H28N4O 1.0 5.0 412.54 4.24 72.86 2.0 4.0 True
10305 Ginsenoside B2 C48H82O18 12.0 18.0 947.17 -0.03 298.14 12.0 5.0 False
10306 Profoxydim C24H32ClNO4S 1.0 6.0 466.04 6.21 68.12 9.0 5.0 False
10307 Macozinone C20H23F3N4O3S 0.0 7.0 456.49 4.29 79.58 4.0 4.0 True
10308 SB-649868 C26H24FN3O3S 1.0 5.0 477.56 5.43 75.44 5.0 4.0 False
10309 Balovaptan C22H24ClN5O 0.0 6.0 409.92 4.37 56.07 3.0 5.0 True
10310 Topramezone C16H17N3O5S 1.0 8.0 363.39 1.19 110.85 4.0 4.0 True
10311 ABX-464 C16H10ClF3N2O 1.0 3.0 338.72 5.53 34.15 3.0 5.0 False
10312 Uproleselan C60H109N3O27 9.0 26.0 1304.53 -1.14 382.66 52.0 4.0 False
10313 Fluoromisonidazole F-18 C6H8FN3O3 1.0 5.0 188.15 0.12 81.19 4.0 5.0 True
10314 SUVN-G3031 C21H31N3O3 1.0 5.0 373.5 2.35 54.04 6.0 5.0 True
10315 TOP-1288 C43H49N7O9S 5.0 12.0 839.97 6.88 200.36 19.0 3.0 False
10316 Ripretinib C24H21BrFN5O2 3.0 5.0 510.37 5.67 88.05 5.0 4.0 False
10317 Centanafadine C15H15N 1.0 1.0 209.29 2.7 12.03 1.0 5.0 True
10318 Dordaviprone C24H26N4O 0.0 4.0 386.5 3.17 39.15 4.0 5.0 True
10319 Filgotinib C21H23N5O3S 1.0 7.0 425.51 1.98 96.67 5.0 4.0 True
10320 Bimiralisib C17H20F3N7O2 1.0 9.0 411.39 1.21 102.52 3.0 5.0 True
10321 Nebicapone C14H11NO5 2.0 5.0 273.24 2.43 100.67 4.0 4.0 True
10322 Deleobuvir C34H33BrN6O3 2.0 7.0 653.58 6.85 114.93 7.0 4.0 False
10323 TC-6987 C20H21F2N3O 1.0 3.0 357.4 2.8 45.23 4.0 4.0 True
10324 2-(aminomethyl)phenol C7H9NO 2.0 2.0 123.15 0.85 46.25 1.0 5.0 True
10325 PF-05089771 C18H12Cl2FN5O3S2 3.0 7.0 500.36 5.15 122.99 6.0 4.0 False
10326 Avadomide C14H14N4O3 2.0 6.0 286.29 0.26 107.08 1.0 4.0 True
10327 Fosifloxuridine nafalbenamide C29H29FN3O9P 3.0 10.0 613.54 3.4 158.18 11.0 4.0 False
10328 Ensartinib C26H27Cl2FN6O3 3.0 7.0 561.45 4.72 122.47 6.0 4.0 False
10329 PF-06815345 C27H29ClFN9O4 1.0 12.0 598.04 4.02 142.18 8.0 4.0 False
10330 Amcasertib C31H33N5O2S 3.0 5.0 539.71 5.99 90.12 9.0 4.0 False
10331 Parsaclisib C20H22ClFN6O2 2.0 7.0 432.89 3.12 107.95 5.0 4.0 True
10332 AZD-8848 C29H43N7O5 2.0 11.0 569.71 2.21 140.83 16.0 4.0 False
10333 Remetinostat C16H21NO6 2.0 6.0 323.34 2.22 101.93 9.0 4.0 True
10334 PF-5190457 C29H32N6OS 0.0 7.0 512.68 4.62 66.63 4.0 4.0 False
10335 Lucerastat C10H21NO4 4.0 5.0 219.28 -1.45 84.16 4.0 5.0 True
10336 AZD-4017 C22H33N3O3S 2.0 5.0 419.59 4.34 82.53 8.0 4.0 True
10337 TAS-116 C25H26N8O 1.0 8.0 454.54 3.79 109.44 6.0 5.0 True
10338 Liafensine C24H22N4 1.0 4.0 366.47 4.46 55.04 2.0 5.0 True
10339 Cefiderocol C30H34ClN7O10S2 6.0 14.0 752.23 -0.18 256.9 13.0 4.0 False
10340 Oliceridine C22H30N2O2S 1.0 5.0 386.56 4.69 43.38 7.0 5.0 True
10341 CEP-9722 C24H26N4O3 1.0 5.0 418.5 2.62 68.88 3.0 4.0 True
10342 Lorecivivint C29H24FN7O 3.0 5.0 505.56 6.35 112.24 6.0 4.0 False
10343 PF-05180999 C19H17F3N8 0.0 8.0 414.39 3.12 77.03 3.0 5.0 True
10344 BIO-11006 C46H75N13O15 16.0 16.0 1050.18 -6.23 463.89 35.0 4.0 False
10345 PF-04620110 C21H24N4O4 2.0 6.0 396.45 2.85 118.64 4.0 4.0 True
10346 IQP-0528 C20H24N2O3 1.0 4.0 340.42 2.92 71.93 5.0 4.0 True
10347 Derazantinib C29H29FN4O 2.0 5.0 468.58 5.49 59.07 9.0 5.0 False
10348 Obicetrapib C32H31F9N4O5 1.0 7.0 722.61 8.67 105.09 11.0 4.0 False
10349 Galicaftor C28H21F4NO7 2.0 6.0 559.47 5.72 103.32 7.0 4.0 False
10350 Vibegron C26H28N4O3 3.0 6.0 444.54 2.77 96.25 6.0 4.0 True
10351 Selitrectinib C20H21FN6O 1.0 6.0 380.43 2.67 75.42 0.0 4.0 True
10352 Retagliptin C19H18F6N4O3 1.0 6.0 464.37 2.41 90.45 5.0 4.0 True
10353 Tavapadon C19H16F3N3O3 1.0 5.0 391.35 3.56 76.98 3.0 4.0 True
10354 ISO-1 F-18 C25H33FN2O4 1.0 5.0 443.55 3.93 60.03 11.0 4.0 False
10355 JHU-75528 C-11 C23H21Cl2N5O2 1.0 6.0 469.36 4.86 83.18 5.0 4.0 True
10356 Rovafovir etalafenamide C21H24FN6O6P 2.0 11.0 506.43 2.9 152.71 10.0 4.0 False
10357 Pimasertib C15H15FIN3O3 4.0 5.0 431.2 1.65 94.48 6.0 4.0 True
10358 Adafosbuvir C22H29FN3O10P 4.0 11.0 545.46 0.98 178.41 10.0 4.0 False
10359 Imetelstat C148H211N68O53P13S13 45.0 101.0 4610.27 8.62 1622.78 95.0 4.0 False
10360 Risuteganib C22H39N9O11S 11.0 11.0 637.67 -5.88 336.53 17.0 4.0 False
10361 5-methyl-2'-fluoroarauracil F-18 C10H13FN2O5 3.0 6.0 259.22 -1.57 104.55 2.0 4.0 True
10362 Flortaucipir F-18 C16H10FN3 1.0 2.0 262.28 3.92 41.57 1.0 5.0 True
10363 Selonsertib C24H24FN7O 1.0 7.0 445.5 4.68 90.52 6.0 4.0 True
10364 Ceralasertib C20H24N6O2S 2.0 7.0 412.52 2.91 107.85 4.0 4.0 True
10365 Branaplam C22H27N5O2 3.0 6.0 393.49 3.93 95.95 4.0 5.0 True
10366 Mavacamten C15H19N3O2 2.0 4.0 273.34 2.29 66.89 4.0 4.0 True
10367 Satavaptan C33H45N3O8S 1.0 9.0 643.8 3.89 123.71 10.0 4.0 False
10368 PF-06651600 C15H19N5O 2.0 4.0 285.35 1.94 73.91 3.0 4.0 True
10369 Tenofovir exalidex C28H52N5O5P 2.0 9.0 569.73 6.86 134.61 25.0 4.0 False
10370 Elsulfavirine C24H17BrCl2FN3O5S 2.0 6.0 629.29 5.96 125.36 8.0 4.0 False
10371 Alovudine F-18 C10H13FN2O4 2.0 5.0 243.22 -0.54 84.32 2.0 4.0 True
10372 Coleneuramide C39H68N2O8 6.0 8.0 692.98 4.3 157.58 12.0 4.0 False
10373 Nicotinamide riboside C11H15N2O5 4.0 5.0 255.25 -2.32 116.89 3.0 4.0 True
10374 GDC-0927 C28H28FNO4 2.0 5.0 461.53 5.44 62.16 7.0 5.0 False
10375 Serabelisib C19H17N5O3 1.0 7.0 363.38 2.2 98.89 2.0 4.0 True
10376 Menaquinone 6 C41H56O2 0.0 2.0 580.9 12.37 34.14 17.0 4.0 False
10377 MK-8666 C29H31NO6S 1.0 6.0 521.64 4.73 102.79 10.0 4.0 False
10378 Flurbiprofen axetil C19H19FO4 0.0 4.0 330.36 4.05 52.6 5.0 4.0 True
10379 Aspartyl-alanyl-diketopiperazine C7H10N2O4 3.0 3.0 186.17 -1.54 95.5 2.0 4.0 True
10380 BMS-817399 C23H36ClN3O4 4.0 4.0 454.01 2.88 101.9 6.0 4.0 True
10381 BMS-986141 C27H23N5O5S2 0.0 11.0 561.65 5.63 104.22 8.0 4.0 False
10382 LGH-447 C24H23F3N4O 2.0 4.0 440.47 5.04 80.9 4.0 4.0 False
10383 Tarloxotinib C24H24BrClN9O3 2.0 9.0 601.87 4.6 140.76 9.0 4.0 False
10384 Florbenazine F-18 C21H32FNO3 1.0 4.0 364.49 3.76 41.93 7.0 5.0 True
10385 PCO-371 C29H32F3N5O6S 2.0 7.0 635.67 3.32 137.48 7.0 4.0 False
10386 BMS-986020 C29H26N2O5 2.0 5.0 482.54 6.74 101.66 7.0 4.0 False
10387 AZD-7687 C21H25N3O3 2.0 4.0 367.45 3.61 106.17 5.0 5.0 True
10388 BMS-929075 C31H24F2N4O3 2.0 5.0 538.55 5.92 97.12 6.0 4.0 False
10389 PF-04634817 C25H36F3N5O3 1.0 7.0 511.59 2.87 79.82 6.0 4.0 False
10390 MK-3577 C30H30ClFN2O3 3.0 2.0 521.03 7.19 82.19 10.0 4.0 False
10391 Seltorexant C21H22FN7O 0.0 7.0 407.45 2.02 80.04 3.0 4.0 True
10392 CTT-1057 C28H40FN4O14P 9.0 9.0 706.61 0.84 295.06 25.0 4.0 False
10393 Venglustat C20H24FN3O2S 1.0 5.0 389.5 4.0 54.46 4.0 4.0 True
10394 GTX-758 C19H13F2NO3 2.0 3.0 341.31 4.35 60.77 3.0 4.0 True
10395 Alobresib C26H23N5O2 2.0 6.0 437.5 4.79 100.72 5.0 5.0 True
10396 Iomazenil C15H14IN3O3 0.0 5.0 411.2 2.24 64.43 2.0 4.0 True
10397 Methamidophos C2H8NO2PS 1.0 3.0 141.13 1.06 52.32 2.0 4.0 True
10398 Abrocitinib C14H21N5O2S 2.0 5.0 323.42 1.25 90.98 6.0 4.0 True
10399 Pimodivir C20H19F2N5O2 3.0 5.0 399.4 3.6 103.79 4.0 4.0 True
10400 Voxelotor C19H19N3O3 1.0 6.0 337.38 3.62 77.24 6.0 5.0 True
10401 Relacorilant C27H22F4N6O3S 0.0 8.0 586.57 4.06 102.98 5.0 4.0 False
10402 Padsevonil C14H14ClF5N4O2S 0.0 6.0 432.8 3.53 59.73 6.0 5.0 True
10403 MIP-1095 I-131 C19H25IN4O8 7.0 5.0 568.34 1.65 194.16 13.0 4.0 False
10404 Martinostat C22H30N2O2 2.0 3.0 354.49 3.85 52.57 6.0 4.0 True
10405 AZD-6482 C22H24N4O4 2.0 7.0 408.46 2.71 96.17 5.0 4.0 True
10406 Phytic acid C6H18O24P6 12.0 12.0 660.03 -3.13 400.56 12.0 4.0 False
10407 Miransertib C27H24N6 2.0 6.0 432.53 5.07 95.64 4.0 5.0 False
10408 Cimlanod C5H7NO4S 2.0 4.0 177.18 0.26 79.54 2.0 4.0 True
10409 Enarodustat C17H16N4O4 3.0 6.0 340.34 1.03 116.82 6.0 4.0 True
10410 Linrodostat C24H24ClFN2O 1.0 2.0 410.92 6.58 41.99 4.0 4.0 False
10411 Difamilast C23H24F2N2O5 1.0 6.0 446.45 5.06 82.82 10.0 4.0 False
10412 Umbralisib C31H24F3N5O3 1.0 8.0 571.56 6.66 109.06 6.0 4.0 False
10413 Pyrotinib C32H31ClN6O3 2.0 8.0 583.09 6.47 112.4 10.0 4.0 False
10414 NP-G2-044 C21H16F3N3O2 1.0 4.0 399.37 5.26 60.06 4.0 4.0 False
10415 Olorinab C18H23N5O3 2.0 6.0 357.41 0.7 106.98 4.0 4.0 True
10416 PF-06700841 C18H21F2N7O 1.0 7.0 389.41 1.79 79.18 4.0 4.0 True
10417 Flufenoxuron C21H11ClF6N2O3 2.0 3.0 488.77 6.53 67.43 4.0 4.0 False
10418 GO-203-2C C89H170N52O20S2 55.0 33.0 2352.82 -2.05 1353.82 81.0 5.0 False
10419 PF-04937319 C22H20N6O4 1.0 8.0 432.44 3.38 123.34 5.0 4.0 True
10420 Edasalonexent C31H42N2O3 3.0 3.0 490.69 6.72 78.43 18.0 4.0 False
10421 Avacopan C33H35F4N3O2 2.0 3.0 581.65 8.05 61.44 6.0 4.0 False
10422 Farampator C12H13N3O2 0.0 4.0 231.25 1.85 59.23 1.0 5.0 True
10423 TAK-243 C19H20F3N5O5S2 4.0 10.0 519.53 1.75 152.07 7.0 4.0 False
10424 Palladium Pd-103 Pd 0.0 0.0 102.91 -0.0 0.0 0.0 13.0 True
10425 Leriglitazone C19H20N2O4S 2.0 6.0 372.45 2.65 88.52 7.0 4.0 True
10426 BMS-791826 C28H26FN5O3S 1.0 7.0 531.61 5.73 97.31 6.0 4.0 False
10427 Apararenone C17H17FN2O4S 1.0 4.0 364.4 3.03 75.71 3.0 4.0 True
10428 CXA-10 C18H33NO4 1.0 3.0 327.46 5.71 80.44 16.0 5.0 False
10429 Adriforant C13H22N6 3.0 6.0 262.36 0.68 79.1 5.0 5.0 True
10430 MK-1064 C24H20ClN5O3 1.0 7.0 461.91 4.2 99.12 7.0 4.0 True
10431 AZD-8186 C24H25F2N3O4 1.0 6.0 457.48 3.78 75.02 5.0 4.0 True
10432 Daridorexant C23H23ClN6O2 1.0 6.0 450.93 4.27 88.93 4.0 4.0 True
10433 Flortaucipir C16H10FN3 1.0 2.0 263.28 3.92 41.57 1.0 5.0 True
10434 PRI-724 C33H35N6O7P 3.0 7.0 658.65 3.28 155.85 8.0 4.0 False
10435 Zanubrutinib C27H29N5O3 2.0 6.0 471.56 4.22 102.48 6.0 4.0 True
10436 Sitravatinib C33H29F2N5O4S 3.0 8.0 629.69 6.52 114.47 12.0 4.0 False
10437 Litoxetine C16H19NO 1.0 2.0 241.33 3.11 21.26 3.0 5.0 True
10438 ITI-214 C29H26FN7O 1.0 7.0 507.57 5.06 78.65 5.0 5.0 False
10439 TP-271 C27H31FN4O8 6.0 10.0 558.56 0.29 193.73 4.0 4.0 False
10440 Florilglutamic acid F-18 C8H14FNO4 3.0 3.0 206.2 0.24 100.62 7.0 5.0 True
10441 LY-2881835 C33H33NO3 1.0 3.0 491.63 6.41 49.77 8.0 4.0 False
10442 BMS-919373 C25H20N6O2S 2.0 7.0 468.54 4.01 123.75 6.0 4.0 True
10443 Licogliflozin C23H28O7 4.0 7.0 416.47 1.13 108.61 5.0 5.0 True
10444 Sucralose C12H19Cl3O8 5.0 8.0 397.63 -1.66 128.84 5.0 5.0 True
10445 Neopterin C9H11N5O4 5.0 8.0 253.22 -2.32 158.24 3.0 4.0 False
10446 Ethaselen C16H12N2O2Se2 0.0 4.0 422.2 1.13 44.0 3.0 5.0 True
10447 Ansofaxine C24H31NO3 1.0 4.0 381.52 4.55 49.77 6.0 4.0 True
10448 TAS-117 C26H24N4O2 2.0 6.0 424.5 4.33 86.19 3.0 5.0 True
10449 ABT-639 C20H20ClF2N3O3S 1.0 4.0 455.91 3.34 69.72 4.0 4.0 True
10450 Bifenthrin C23H22ClF3O2 0.0 2.0 422.87 6.66 26.3 5.0 4.0 False
10451 NUC-1031 C25H27F2N4O8P 3.0 11.0 580.48 2.64 164.23 11.0 4.0 False
10452 Flutemetamol C14H11FN2OS 2.0 4.0 274.32 3.85 45.15 2.0 5.0 True
10453 Aprocitentan C16H14Br2N6O4S 2.0 8.0 546.2 2.53 142.21 8.0 4.0 False
10454 Inarigivir C20H26N7O10PS 5.0 16.0 587.51 -1.05 228.16 9.0 4.0 False
10455 Inarigivir soproxil C25H34N7O13PS 4.0 20.0 703.62 0.27 263.69 13.0 4.0 False
10456 PF-06291874 C26H28F3N3O4 2.0 5.0 503.52 5.63 93.45 10.0 4.0 False
10457 Agerafenib C24H22F3N5O5 2.0 8.0 517.46 5.91 120.63 7.0 4.0 False
10458 Omidenepag isopropyl C26H28N6O4S 1.0 9.0 520.62 3.42 119.31 11.0 4.0 False
10459 Ribose C5H10O5 4.0 5.0 150.13 -2.74 97.99 4.0 4.0 True
10460 4-demethyl-4-cholesteryloxycarbonylpenclomedine C35H48Cl5NO4 0.0 5.0 724.04 12.15 57.65 8.0 4.0 False
10461 Rogaratinib C23H26N6O3S 2.0 9.0 466.57 2.59 107.01 6.0 4.0 True
10462 Troriluzole C15H16F3N5O4S 3.0 7.0 419.39 0.67 126.65 7.0 4.0 True
10463 ELX-02 C19H38N4O10 10.0 14.0 482.53 -5.88 262.38 6.0 5.0 False
10464 GS-9191 C37H51N8O6P 4.0 12.0 734.84 4.95 184.61 21.0 4.0 False
10465 Fulacimstat C23H16F3N3O6 1.0 8.0 487.39 2.7 116.44 3.0 4.0 True
10466 Ocrylate C12H19NO2 0.0 3.0 209.29 2.97 50.09 8.0 4.0 True
10467 Psicose C6H12O6 5.0 6.0 180.16 -3.38 118.22 5.0 4.0 True
10468 Upadacitinib C17H19F3N6O 2.0 4.0 380.37 2.91 78.32 3.0 4.0 True
10469 LY-2624803 C22H25N3O3 1.0 5.0 379.46 3.6 65.37 3.0 5.0 True
10470 18-methoxycoronaridine C22H28N2O3 1.0 4.0 368.48 2.88 54.56 4.0 4.0 True
10471 Gefapixant C14H19N5O4S 3.0 8.0 353.4 1.21 156.44 5.0 4.0 False
10472 Morinidazole C11H18N4O4 1.0 7.0 270.29 -0.21 93.66 5.0 5.0 True
10473 GW-468816 C20H17ClN2O3 2.0 3.0 368.82 3.8 69.64 2.0 4.0 True
10474 Pemigatinib C24H27F2N5O4 1.0 6.0 487.51 3.66 83.16 6.0 4.0 True
10475 PF-06751979 C18H19F2N5O3S2 2.0 9.0 455.51 3.07 111.72 5.0 4.0 True
10476 Surufatinib C24H28N6O3S 3.0 7.0 480.59 3.78 112.24 10.0 4.0 False
10477 Fludeoxyglucose C6H11FO5 4.0 5.0 182.15 -2.4 97.99 5.0 5.0 True
10478 Tipranavir C-14 C31H33F3N2O5S 2.0 6.0 604.67 7.33 105.59 11.0 4.0 False
10479 Ingenol disoxate C28H37NO7 3.0 8.0 499.6 2.79 130.09 5.0 4.0 True
10480 Onvansertib C24H27F3N8O3 3.0 10.0 532.53 1.92 134.66 7.0 5.0 False
10481 Acetic acid C-11 C2H4O2 1.0 1.0 59.05 0.09 37.3 0.0 5.0 True
10482 Vamorolone C22H28O4 2.0 4.0 356.46 2.75 74.6 2.0 4.0 True
10483 Transfluthrin C15H12Cl2F4O2 0.0 2.0 371.16 4.88 26.3 4.0 4.0 True
10484 GSK-239512 C23H27N3O2 0.0 4.0 377.49 3.95 45.67 4.0 5.0 True
10485 AT-001 C17H10F3N5O3S 1.0 8.0 421.36 2.49 110.86 4.0 4.0 True
10486 PCS-499 C13H20N4O3 1.0 7.0 285.36 -0.02 82.05 6.0 4.0 True
10487 Dorzagliatin C22H27ClN4O5 3.0 7.0 462.93 2.05 116.92 10.0 4.0 False
10488 PF-05241328 C19H21ClN4O4S 1.0 7.0 436.92 3.11 103.18 6.0 4.0 True
10489 IMG-7289 C28H34FN7O2 2.0 7.0 519.63 2.2 95.39 10.0 4.0 False
10490 Hydrogen H2 0.0 0.0 2.02 0.25 0.0 0.0 14.0 True
10491 Dexpramipexole C10H17N3S 2.0 4.0 211.33 1.58 50.94 3.0 5.0 True
10492 AZD-8165 C23H21ClFN7O4 1.0 9.0 513.92 2.35 131.67 8.0 4.0 False
10493 Tepotinib C29H28N6O2 0.0 8.0 492.58 4.01 96.93 7.0 5.0 True
10494 Fluoroazomycin arabinoside F-18 C8H10FN3O5 2.0 7.0 246.18 -0.62 110.65 3.0 5.0 True
10495 Rebaudioside A C44H70O23 14.0 23.0 967.02 -5.11 374.13 12.0 4.0 False
10496 VK-2809 C28H32ClO5P 1.0 5.0 514.99 8.08 64.99 7.0 4.0 False
10497 AZD-9496 C25H25F3N2O2 2.0 2.0 442.48 5.63 56.33 5.0 5.0 False
10498 Deutivacaftor C24H28N2O3 3.0 3.0 401.55 5.08 82.19 2.0 4.0 False
10499 PF-06650833 C18H20FN3O4 2.0 5.0 361.37 1.58 103.54 6.0 4.0 True
10500 Altropane I-123 C18H21FINO2 0.0 3.0 425.27 3.88 29.54 4.0 4.0 True
10501 Ziresovir C22H25N5O3S 2.0 8.0 439.54 1.87 110.44 4.0 4.0 True
10502 Adrabetadex C54H94O38 20.0 38.0 1351.31 -12.58 570.74 19.0 5.0 False
10503 Tinostamustine C19H28Cl2N4O2 2.0 5.0 415.37 3.86 70.39 12.0 4.0 False
10504 Futibatinib C22H22N6O3 1.0 8.0 418.46 1.78 108.39 4.0 3.0 True
10505 RO-6870810 C27H34ClN7OS 1.0 8.0 540.14 3.94 78.65 7.0 4.0 False
10506 TMC-649128 C18H26N6O6 1.0 10.0 422.44 1.76 171.5 7.0 4.0 False
10507 ABT-072 C24H27N3O5S 2.0 6.0 469.56 3.37 110.26 6.0 4.0 True
10508 Voruciclib C22H19ClF3NO5 3.0 6.0 469.84 4.32 94.14 3.0 5.0 True
10509 Pittsburgh Compound B C14H12N2OS 2.0 4.0 255.33 3.71 45.15 2.0 5.0 True
10510 Selatogrel C28H39N6O8P 3.0 9.0 618.63 1.73 174.73 11.0 4.0 False
10511 Fallypride C20H29FN2O3 1.0 4.0 364.46 2.99 50.8 10.0 4.0 False
10512 Cilofexor C28H22Cl3N3O5 2.0 7.0 586.86 6.56 108.92 8.0 4.0 False
10513 H3B-6527 C29H34Cl2N8O4 3.0 9.0 629.55 5.48 124.19 10.0 4.0 False
10514 Evobrutinib C25H27N5O2 2.0 6.0 429.52 4.35 93.37 7.0 4.0 True
10515 JNJ-42165279 C18H17ClF2N4O3 1.0 5.0 410.81 3.41 66.93 3.0 4.0 True
10516 VX-659 C28H32F3N5O4S 1.0 8.0 591.66 5.12 106.42 9.0 4.0 False
10517 Fosmanogepix C22H21N4O6P 2.0 8.0 468.41 2.21 147.64 9.0 5.0 False
10518 Paxalisib C18H22N8O2 1.0 10.0 382.43 0.97 117.1 2.0 5.0 True
10519 Dubermatinib C24H30ClN7O2S 2.0 8.0 516.07 3.61 93.7 8.0 4.0 False
10520 Livoletide C40H63N15O13 15.0 14.0 962.04 -6.34 458.3 17.0 4.0 False
10521 Birabresib C25H22ClN5O2S 2.0 7.0 492.0 5.53 92.4 4.0 4.0 False
10522 GLPG-0259 C24H26N8O2 2.0 9.0 458.53 2.9 117.82 6.0 5.0 True
10523 MAX-40279 C22H23FN6OS 2.0 8.0 438.53 4.68 76.89 5.0 5.0 True
10524 ABT-288 C23H24N4O 0.0 5.0 372.47 3.04 41.37 3.0 5.0 True
10525 BMS-955176 C42H62N2O4S 2.0 5.0 691.03 8.11 86.71 7.0 4.0 False
10526 Cotadutide C167H252N42O55 56.0 51.0 3728.09 -13.06 1579.49 130.0 4.0 False
10527 Mibenratide C87H129N27O30S2 32.0 31.0 2097.28 -11.41 940.67 32.0 4.0 False
10528 RSV-604 C22H17FN4O2 3.0 3.0 388.4 3.76 82.59 3.0 4.0 True
10529 Dextromethadone C21H27NO 0.0 2.0 309.45 4.29 20.31 7.0 4.0 True
10530 Ciraparantag C22H48N12O2 10.0 8.0 512.71 -3.2 240.52 18.0 4.0 False
10531 Norbixin C24H28O4 2.0 2.0 380.48 5.72 74.6 10.0 5.0 False
10532 Fluoroacetic acid F-18 C2H3FO2 1.0 1.0 77.04 0.04 37.3 1.0 4.0 True
10533 JNJ-26489112 C9H11ClN2O4S 2.0 4.0 278.72 0.27 90.65 3.0 4.0 True
10534 Fosravuconazole C23H20F2N5O5PS 2.0 9.0 547.48 4.33 143.38 10.0 5.0 False
10535 Capromorelin C28H35N5O4 2.0 6.0 505.62 1.71 117.33 9.0 4.0 False
10536 Uprifosbuvir C22H29ClN3O9P 3.0 10.0 545.91 1.93 158.18 10.0 4.0 False
10537 Esaxerenone C22H21F3N2O4S 2.0 5.0 466.48 4.13 88.4 6.0 4.0 True
10538 NOP-1A C22H26F2N2O2S 1.0 4.0 420.52 3.5 41.57 5.0 4.0 True
10539 MK-0736 C23H30F3N3O2S 0.0 5.0 469.57 5.31 64.85 7.0 4.0 False
10540 Pemafibrate C28H30N2O6 1.0 7.0 490.56 5.55 94.26 13.0 5.0 False
10541 25-desacetylrifapentine C45H62N4O11 7.0 14.0 835.01 5.08 214.08 4.0 4.0 False
10542 BMS-986104 C22H35NO 2.0 2.0 329.53 4.72 46.25 7.0 5.0 True
10543 KRN-5500 C28H43N7O7 8.0 11.0 589.69 0.42 214.84 17.0 4.0 False
10544 Tomivosertib C17H20N6O2 3.0 7.0 340.39 1.63 114.93 2.0 4.0 True
10545 Seliforant C12H21N5 2.0 5.0 235.33 0.67 67.07 4.0 5.0 True
10546 PF-06260414 C14H14N4O2S 1.0 4.0 302.36 1.4 86.09 1.0 4.0 True
10547 GS-6620 C29H37N6O9P 3.0 14.0 644.62 2.88 209.62 12.0 4.0 False
10548 Lisavanbulin C26H29N9O3 4.0 11.0 515.58 2.69 190.77 13.0 4.0 False
10549 Tirabrutinib C25H22N6O3 1.0 8.0 454.49 2.75 108.27 4.0 3.0 True
10550 CNV-2197944 C19H20F3N3O3S 0.0 4.0 427.45 2.94 70.58 3.0 4.0 True
10551 Dithiopyr C15H16F5NO2S2 0.0 5.0 401.42 5.24 47.03 5.0 4.0 False
10552 Brimapitide C164H286N66O40 64.0 52.0 3822.51 -22.34 1794.88 126.0 4.0 False
10553 Telaglenastat C26H24F3N7O3S 2.0 9.0 571.59 4.55 131.88 12.0 4.0 False
10554 Avapritinib C26H27FN10 1.0 10.0 498.57 2.61 106.29 5.0 5.0 True
10555 Di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone C19H23N5S 1.0 4.0 353.5 3.37 53.41 4.0 4.0 True
10556 Fucose C6H12O5 4.0 5.0 164.16 -2.35 97.99 4.0 5.0 True
10557 Fluciclovine C5H8FNO2 2.0 2.0 133.12 -0.1 63.32 1.0 5.0 True
10558 Olinciguat C21H16F5N7O3 3.0 9.0 509.4 2.51 144.98 8.0 4.0 False
10559 PTI-428 C18H18N4O4 2.0 7.0 354.37 2.45 114.28 5.0 4.0 True
10560 Methylsamidorphan C22H29N2O4 3.0 4.0 385.48 1.4 100.62 3.0 4.0 True
10561 MK-0533 C28H24F3NO6 1.0 6.0 527.5 6.32 86.99 9.0 4.0 False
10562 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a C39H48N4O4 3.0 5.0 636.84 9.42 120.96 11.0 4.0 False
10563 Iopofosine I-131 C29H53INO4P 0.0 4.0 641.63 8.28 58.59 24.0 4.0 False
10564 Olorofim C28H27FN6O2 1.0 7.0 498.56 4.08 83.36 6.0 4.0 True
10565 Salvianolic acid A C26H22O10 7.0 9.0 494.45 3.34 184.98 8.0 4.0 False
10566 Vorolanib C23H26FN5O3 3.0 3.0 439.49 2.75 97.54 3.0 4.0 True
10567 MK-6325 C42H56N6O9S 3.0 11.0 821.01 4.76 195.22 4.0 4.0 False
10568 Vercirnon C22H21ClN2O4S 1.0 4.0 444.94 4.3 90.18 5.0 4.0 True
10569 Antipain C27H44N10O6 11.0 7.0 604.71 -1.3 277.5 19.0 4.0 False
10570 RO-5126766 free base C21H18FN5O5S 2.0 8.0 471.47 2.68 136.31 7.0 4.0 True
10571 Reldesemtiv C19H18F2N6O 2.0 6.0 384.39 2.38 98.72 6.0 4.0 True
10572 Milademetan C30H34Cl2FN5O4 4.0 6.0 618.54 3.96 135.44 4.0 4.0 False
10573 VB-201 C29H60NO8P 1.0 7.0 581.77 6.33 114.35 30.0 4.0 False
10574 Butafenacil C20H18ClF3N2O6 0.0 8.0 474.82 2.87 96.6 6.0 4.0 True
10575 PD-0299685 C10H21NO2 2.0 2.0 187.28 1.86 63.32 7.0 5.0 True
10576 USL-311 C24H34N6O 1.0 6.0 422.58 3.11 64.6 5.0 4.0 True
10577 Tovorafenib C17H12Cl2F3N7O2S 3.0 8.0 506.3 3.98 135.78 5.0 4.0 False
10578 Afabicin C23H24N3O7P 2.0 6.0 485.43 3.15 133.41 7.0 4.0 True
10579 ALK-4290 C27H34ClN5O3 1.0 5.0 512.05 3.65 85.85 6.0 4.0 False
10580 Edratide C111H149N27O28 31.0 28.0 2309.57 -3.8 883.21 67.0 4.0 False
10581 VS-4718 C25H26F3N5O3 3.0 7.0 501.51 4.79 87.75 7.0 4.0 False
10582 GDC-0077 C18H19F2N5O4 2.0 7.0 407.38 1.82 111.71 5.0 5.0 True
10583 CB-103 C15H18N2O 1.0 3.0 242.32 3.75 48.14 2.0 5.0 True
10584 Ravoxertinib C21H18ClFN6O2 2.0 8.0 440.87 3.16 97.86 6.0 4.0 True
10585 Fluorofuranylnorprogesterone F-18 C25H29FO5 0.0 5.0 427.5 4.72 65.74 3.0 4.0 True
10586 Sulopenem C12H15NO5S3 2.0 6.0 349.46 0.41 100.9 4.0 4.0 True
10587 CB-1158 C11H22BN3O5 5.0 6.0 287.12 -2.17 150.11 6.0 4.0 False
10588 Elismetrep C27H21F3N2O5S 1.0 5.0 542.53 6.1 96.8 8.0 4.0 False
10589 Etamicastat C14H15F2N3OS 2.0 4.0 311.36 2.5 55.97 3.0 4.0 True
10590 Perillyl alcohol C10H16O 1.0 1.0 152.24 2.28 20.23 2.0 5.0 True
10591 BMS-986142 C32H30F2N4O4 3.0 6.0 572.61 4.4 123.11 4.0 4.0 False
10592 Foliglurax C23H23N3O3S 1.0 7.0 421.52 4.26 71.09 5.0 5.0 True
10593 Epalrestat C15H13NO3S2 1.0 4.0 319.41 2.92 57.61 4.0 4.0 True
10594 SB-1578 C26H30N4O4 1.0 8.0 462.55 4.56 81.88 4.0 5.0 True
10595 Tenalisib C23H18FN5O2 2.0 6.0 415.43 4.83 96.7 5.0 4.0 True
10596 D-fluoromethyltyrosine F-18 C10H12FNO3 2.0 3.0 212.21 0.95 72.55 5.0 5.0 True
10597 Petesicatib C25H23F6N5O4S 1.0 7.0 603.55 3.36 125.16 6.0 4.0 False
10598 Navtemadlin C28H35Cl2NO5S 1.0 4.0 568.56 6.38 91.75 9.0 4.0 False
10599 Hydroquinidine C20H26N2O2 1.0 4.0 326.44 3.4 45.59 4.0 5.0 True
10600 2-fluorofucose C6H11FO4 3.0 4.0 166.15 -1.37 77.76 4.0 5.0 True
10601 Risdiplam C22H23N7O 1.0 8.0 401.47 1.96 79.83 2.0 4.0 True
10602 Atabecestat C18H14FN5OS 2.0 6.0 367.41 3.14 104.16 3.0 4.0 True
10603 Ridinilazole C24H16N6 2.0 4.0 388.43 5.23 83.14 3.0 5.0 False
10604 Vactosertib C22H18FN7 2.0 6.0 399.43 4.24 83.79 5.0 5.0 True
10605 Modimelanotide C113H181N33O25S 35.0 34.0 2433.96 -6.85 973.7 86.0 4.0 False
10606 Coblopasvir C41H50N8O8 4.0 10.0 782.9 5.95 193.1 11.0 4.0 False
10607 Florasulam C12H8F3N5O3S 1.0 7.0 359.29 1.35 98.48 4.0 4.0 True
10608 Posiphen C20H23N3O2 1.0 4.0 337.42 3.67 44.81 2.0 4.0 True
10609 Neodymium Nd 0.0 0.0 144.24 0.0 0.0 0.0 13.0 True
10610 VM4-037 C26H29FN6O7S2 3.0 11.0 620.69 2.47 188.62 14.0 4.0 False
10611 Tefinostat C28H37N3O5 4.0 6.0 495.62 4.79 116.76 14.0 4.0 False
10612 Trelagliptin C18H20FN5O2 1.0 7.0 357.39 0.53 97.05 3.0 4.0 True
10613 ORM-13070 C-11 C20H25N3O3 0.0 6.0 354.44 2.19 47.06 5.0 5.0 True
10614 ONO-8539 C25H28N2O5S2 1.0 6.0 500.64 5.07 96.8 9.0 4.0 False
10615 CXL-1020 C7H9NO5S2 2.0 5.0 251.29 -0.24 100.54 3.0 4.0 True
10616 Abivertinib C26H26FN7O2 3.0 7.0 487.54 4.51 98.41 7.0 4.0 True
10617 Ubrogepant C29H26F3N5O3 2.0 5.0 549.55 3.53 104.29 4.0 4.0 False
10618 AZD-1386 C21H23F2N3O 1.0 3.0 371.43 4.49 46.92 4.0 4.0 True
10619 Biochanin A C16H12O5 2.0 5.0 284.27 2.88 79.9 2.0 5.0 True
10620 Formononetin C16H12O4 1.0 4.0 268.27 3.17 59.67 2.0 5.0 True
10621 Rovatirelin C16H22N4O4S 2.0 6.0 366.44 0.68 100.63 5.0 4.0 True
10622 Methcathinone C10H13NO 1.0 2.0 163.22 1.48 29.1 3.0 4.0 True
10623 EC-0652 C47H65N9O17S 15.0 14.0 1060.15 -1.35 428.25 36.0 4.0 False
10624 Dinalbuphine sebacate C52H68N2O10 4.0 12.0 881.12 5.95 158.46 15.0 4.0 False
10625 Tuspetinib C29H33ClN6 3.0 5.0 501.08 6.39 68.87 6.0 5.0 False
10626 beta-Hydroxyisovaleric acid C5H10O3 2.0 2.0 118.13 0.23 57.53 2.0 5.0 True
10627 GSK-945237 C24H26FN5O3 1.0 8.0 451.5 2.05 81.51 5.0 5.0 True
10628 GLPG-1205 C22H22N2O4 0.0 6.0 378.43 2.02 62.58 3.0 4.0 True
10629 Branebrutinib C20H23FN4O2 3.0 3.0 370.43 2.13 91.22 3.0 3.0 True
10630 Ampreloxetine C18H18F3NO 1.0 2.0 321.34 4.15 21.26 4.0 5.0 True
10631 D-chiro-Inositol C6H12O6 6.0 6.0 180.16 -3.83 121.38 0.0 5.0 False
10632 Dihematoporphyrin ether C68H74N8O11 10.0 11.0 1179.38 13.26 313.61 18.0 5.0 False
10633 Nacubactam C9H16N4O7S 3.0 7.0 324.31 -2.0 151.5 6.0 4.0 False
10634 PL-3994 C82H127N27O20S2 28.0 25.0 1875.22 -5.86 762.94 36.0 4.0 False
10635 SLV-334 C33H36N2O6 3.0 4.0 556.66 4.97 124.01 10.0 4.0 False
10636 Xanomeline C14H23N3OS 0.0 5.0 281.43 3.22 38.25 7.0 5.0 True
10637 JNJ-54175446 C18H13ClF4N6O 0.0 6.0 440.79 3.63 76.8 2.0 4.0 True
10638 Xanthohumol C21H22O5 3.0 5.0 354.4 4.22 86.99 6.0 4.0 True
10639 Carfentanil, C-11 C24H30N2O3 0.0 4.0 393.52 3.68 49.85 7.0 4.0 True
10640 Thallium Tl-201 Tl 0.0 0.0 200.97 -0.38 0.0 0.0 13.0 True
10641 LSZ-102 C25H17F3O4S 2.0 4.0 470.47 7.41 66.76 6.0 5.0 False
10642 SOR-C13 C72H116N20O19 21.0 21.0 1565.84 -3.96 632.39 50.0 4.0 False
10643 LY-2623091 C30H30FN5O3 2.0 6.0 527.6 5.04 94.64 5.0 5.0 False
10644 MK-2748 C42H56N6O10S 3.0 12.0 837.01 3.84 204.33 8.0 4.0 False
10645 JNJ-27548547 C62H98N4O11S2 2.0 15.0 1139.62 14.12 206.86 44.0 4.0 False
10646 Cobalt Co-60 Co 0.0 0.0 59.93 -0.0 0.0 0.0 13.0 True
10647 ATB-346 C21H19NO3S 1.0 4.0 365.45 4.19 61.55 5.0 4.0 True
10648 Hydroxypropyl betadex C60H106O40 20.0 40.0 1467.47 -11.77 589.2 25.0 5.0 False
10649 Flutriciclamide F-18 C20H27FN2O2 0.0 3.0 345.45 3.91 34.47 6.0 4.0 True
10650 Menaquinone C36H48O2 0.0 2.0 512.78 10.64 34.14 14.0 4.0 False
10651 SAR-125844 C25H23FN8O2S2 2.0 10.0 550.65 4.15 109.57 7.0 4.0 False
10652 Simotaxel C46H57NO15S 4.0 16.0 896.02 4.67 230.52 11.0 4.0 False
10653 Acebilustat C29H27N3O4 1.0 6.0 481.55 5.29 79.04 8.0 4.0 False
10654 Elenbecestat C19H18F3N5O2S 2.0 7.0 437.45 3.1 102.49 4.0 4.0 True
10655 Cesium Cs 0.0 0.0 132.91 -0.38 0.0 0.0 13.0 True
10656 Telatinib C20H16ClN5O3 2.0 7.0 409.83 3.95 102.17 6.0 4.0 True
10657 gamma-Tocopherol C28H48O2 1.0 2.0 416.69 8.53 29.46 12.0 5.0 False
10658 Vamotinib C29H27F3N6O 1.0 6.0 532.57 4.46 65.77 4.0 3.0 False
10659 Dihydrocapsiate C18H28O4 1.0 4.0 308.42 4.44 55.76 10.0 4.0 False
10660 BMS-754807 C23H24FN9O 3.0 8.0 461.51 3.61 116.13 6.0 4.0 True
10661 Danicopan C26H23BrFN7O3 1.0 8.0 580.42 3.74 122.97 6.0 4.0 False
10662 Ziritaxestat C30H33FN8O2S 1.0 10.0 588.71 3.43 104.24 7.0 4.0 False
10663 FET F-18 C11H14FNO3 2.0 3.0 226.24 0.99 72.55 6.0 5.0 True
10664 GLPG-0974 C25H25ClN2O4S 1.0 4.0 485.01 5.05 77.92 8.0 4.0 False
10665 Acalisib C21H16FN7O 2.0 7.0 401.41 3.36 101.38 4.0 4.0 True
10666 Silmitasertib C19H12ClN3O2 2.0 4.0 349.78 4.88 75.11 3.0 4.0 True
10667 (S)-Propafenone C21H27NO3 2.0 4.0 341.45 3.24 58.56 11.0 4.0 False
10668 ABP-700 C17H18N2O4 0.0 6.0 314.34 2.35 70.42 5.0 4.0 True
10669 LB-100 C13H20N2O4 1.0 4.0 268.31 -0.36 70.08 2.0 4.0 True
10670 Pafolacianine C61H67N9O17S4 8.0 19.0 1326.52 6.88 411.77 25.0 4.0 False
10671 CM-4307 C21H16ClF3N4O3 3.0 4.0 467.85 5.55 92.35 6.0 4.0 False
10672 PX-102 C29H22Cl3NO4 1.0 4.0 554.86 8.73 72.56 8.0 4.0 False
10673 AZD-9977 C20H18FN3O5 2.0 5.0 399.38 1.7 96.97 3.0 4.0 True
10674 Nanatinostat C20H19FN6O2 3.0 7.0 394.41 1.51 103.27 5.0 4.0 True
10675 ILS-920 C57H86N2O14 3.0 15.0 1023.31 7.04 207.9 7.0 4.0 False
10676 Disaccharide tripeptide glycerol dipalmitoyl C65H116N6O21 11.0 21.0 1317.66 3.87 413.4 55.0 4.0 False
10677 Bfpet F-18 C24H19FP 0.0 0.0 356.39 4.45 0.0 4.0 5.0 True
10678 CYC-065 C21H31N7O 3.0 8.0 397.53 3.6 100.78 8.0 5.0 True
10679 Giripladib C41H36ClF3N2O4S 2.0 4.0 745.26 9.49 88.4 14.0 4.0 False
10680 Fialuridine C9H10FIN2O5 3.0 6.0 372.09 -1.27 104.55 2.0 4.0 True
10681 Thioglycolic acid C2H4O2S 2.0 2.0 92.12 0.0 37.3 1.0 4.0 True
10682 M-2698 C21H19ClF3N5O 2.0 5.0 449.86 4.26 84.14 6.0 4.0 True
10683 BMS-986158 C30H33N5O2 1.0 7.0 495.63 5.54 77.99 5.0 5.0 False
10684 Glucoraphanin C12H23NO10S3 5.0 11.0 437.51 -1.8 189.17 9.0 4.0 False
10685 Rocacetrapib C31H34F7NO3 0.0 3.0 601.6 9.54 38.77 6.0 5.0 False
10686 Navoximod C18H21FN2O2 2.0 4.0 316.38 2.89 58.28 3.0 5.0 True
10687 GSK-3117391 C22H33N3O4 3.0 6.0 403.52 3.04 100.55 9.0 4.0 True
10688 Trilaciclib C24H30N8O 2.0 8.0 446.56 2.72 91.21 3.0 5.0 True
10689 Elexacaftor C26H34F3N7O4S 1.0 10.0 597.66 4.02 124.24 8.0 4.0 False
10690 Iodohippuric acid C9H8INO3 2.0 2.0 305.07 1.11 66.4 3.0 4.0 True
10691 Vidofludimus C20H18FNO4 2.0 3.0 355.37 4.0 75.63 5.0 4.0 True
10692 Setogepram C13H18O2 1.0 1.0 206.28 3.05 37.3 6.0 5.0 True
10693 Acumapimod C22H19N5O2 2.0 6.0 385.43 2.76 113.8 5.0 4.0 True
10694 Citarinostat C24H26ClN5O3 3.0 6.0 467.96 4.79 107.45 11.0 4.0 False
10695 PF-05105679 C26H21FN2O3 1.0 3.0 428.46 5.48 70.5 6.0 4.0 False
10696 Vericiguat C19H16F2N8O2 3.0 9.0 426.39 2.56 146.86 4.0 4.0 False
10697 Snubh-nm-333 F-18 C14H11FN2S 1.0 3.0 257.32 4.14 24.92 2.0 5.0 True
10698 Norleucine C6H13NO2 2.0 2.0 131.17 0.59 63.32 4.0 5.0 True
10699 AGG-523 C28H29FN2O4 3.0 3.0 476.55 4.59 95.5 10.0 4.0 False
10700 Fucoxanthin C42H58O6 2.0 6.0 658.92 8.69 96.36 11.0 4.0 False
10701 Belzutifan C17H12F3NO4S 1.0 5.0 383.35 3.29 87.39 3.0 4.0 True
10702 Urolithin A C13H8O4 2.0 4.0 228.2 2.36 70.67 0.0 4.0 True
10703 Benzhydrocodone C25H25NO4 0.0 5.0 403.48 3.72 48.0 3.0 4.0 True
10704 Tallimustine C32H38Cl2N10O4 6.0 9.0 697.63 3.8 184.3 15.0 4.0 False
10705 Cinoxate C14H18O4 0.0 4.0 250.29 2.29 44.76 7.0 4.0 True
10706 Iscotrizinol C44H59N7O5 4.0 11.0 766.0 10.38 156.46 21.0 4.0 False
10707 Octyl triazone C48H66N6O6 3.0 12.0 823.09 12.22 153.66 27.0 4.0 False
10708 Alloin C21H22O9 7.0 9.0 418.4 -0.89 167.91 3.0 4.0 False
10709 Zirconium chloride hydroxide ClHOZr 1.0 1.0 143.68 0.13 20.23 0.0 7.0 True
10710 Resorcinol monoacetate C8H8O3 1.0 3.0 152.15 1.32 46.53 1.0 4.0 True
10711 Echinacoside C35H46O20 12.0 20.0 786.73 -3.19 324.44 13.0 4.0 False
10712 Mexazolam C18H16Cl2N2O2 1.0 3.0 363.24 4.52 45.06 1.0 5.0 True
10713 Zuranolone C25H35N3O2 1.0 5.0 409.57 4.34 78.91 3.0 4.0 True
10714 Oxazolam C18H17ClN2O2 1.0 3.0 328.8 3.21 41.57 1.0 4.0 True
10715 Eticlopride C17H25ClN2O3 2.0 4.0 340.85 2.83 61.8 6.0 4.0 True
10716 Cambinol C21H16N2O2S 3.0 3.0 360.44 4.55 68.88 3.0 4.0 True
10717 Edotreotide gallium Ga-68 C65H89GaN14O18S2 14.0 25.0 1486.57 -7.85 488.88 26.0 4.0 False
10718 Rocaglamide C29H31NO7 2.0 7.0 505.57 3.05 97.69 6.0 4.0 False
10719 Didesmethylrocaglamide C27H27NO7 3.0 7.0 477.51 2.45 120.47 6.0 5.0 True
10720 BOS172722 C24H30N8O 2.0 9.0 446.56 4.73 102.67 7.0 5.0 True
10721 Cerdulatinib C20H27N7O3S 3.0 8.0 445.55 1.37 133.55 8.0 4.0 True
10722 Umirolimus C55H87NO14 2.0 14.0 986.29 7.24 193.66 11.0 4.0 False
10723 Madecassoside C48H78O20 13.0 20.0 975.13 -2.06 335.44 9.0 4.0 False
10724 Calcium sulfate CaO4S 0.0 4.0 136.14 -1.72 80.26 0.0 4.0 True
10725 Colchiceine C21H23NO6 2.0 6.0 385.42 2.57 94.09 4.0 4.0 True
10726 Cuprous chloride ClCu 0.0 0.0 99.0 0.69 0.0 0.0 12.0 True
10727 Ferric chloride Cl3Fe 0.0 0.0 162.2 2.07 0.0 0.0 10.0 True
10728 Pradefovir C17H19ClN5O4P 1.0 9.0 423.8 3.41 114.38 6.0 4.0 True
10729 Leptazoline A C13H14ClNO5 3.0 5.0 299.71 1.42 99.35 4.0 5.0 True
10730 Leptazoline B C16H21ClN2O7 6.0 8.0 388.8 -1.23 151.84 7.0 4.0 False
10731 Leptazoline C C13H15NO5 3.0 5.0 265.26 0.76 99.35 4.0 5.0 True
10732 Leptazoline D C16H22N2O7 6.0 8.0 354.36 -1.88 151.84 7.0 4.0 False
10733 Magnesium malate C4H4MgO5 1.0 5.0 156.38 -4.14 100.49 3.0 5.0 True
10734 Zinc glycinate citrate C10H16N2O11Zn 6.0 10.0 405.63 -5.86 264.43 7.0 4.0 False
10735 24-Homo-1,25-dihydroxyvitamin D3 C28H46O3 3.0 3.0 430.67 6.09 60.69 7.0 5.0 False
10736 Cilazaprilat C20H27N3O5 3.0 5.0 389.45 1.12 110.18 7.0 4.0 True
10737 Prednisolone acetate C23H30O6 2.0 6.0 402.49 2.13 100.9 3.0 4.0 True
10738 Adagrasib C32H35ClFN7O2 0.0 8.0 604.13 4.73 88.83 7.0 4.0 False
10739 Sotorasib C30H30F2N6O3 1.0 8.0 560.61 4.48 104.45 5.0 4.0 False
10740 (12R)-12-hydroxyeicosapentaenoic acid C20H30O3 2.0 2.0 318.46 4.96 57.53 13.0 5.0 False
10741 alpha-Pinene C10H16 0.0 0.0 136.24 3.0 0.0 0.0 5.0 True
10742 beta-Pinene C10H16 0.0 0.0 136.24 3.0 0.0 0.0 5.0 True
10743 Padeliporfin C37H43N5O9PdS 3.0 9.0 840.26 4.77 218.12 11.0 4.0 False
10744 Ethyl salicylate C9H10O3 1.0 3.0 166.18 1.57 46.53 2.0 4.0 True
10745 Desfesoterodine C22H31NO2 2.0 3.0 341.5 4.53 43.7 8.0 5.0 True
10746 Cryptotanshinone C19H20O3 0.0 3.0 296.37 3.44 43.37 0.0 4.0 True
10747 Climbazole C15H17ClN2O2 0.0 4.0 292.77 3.73 44.12 4.0 4.0 True
10748 Chrysin C15H10O4 2.0 4.0 254.24 2.87 70.67 1.0 4.0 True
10749 Echinomycin C51H64N12O12S2 4.0 18.0 1101.28 0.64 301.8 7.0 4.0 False
10750 Fluazuron C20H10Cl2F5N3O3 2.0 4.0 506.21 6.44 80.32 4.0 4.0 False
10751 Luteolin C15H10O6 4.0 6.0 286.24 2.28 111.13 1.0 4.0 True
10752 ORG-31710 C30H39NO2 0.0 3.0 445.65 6.45 29.54 2.0 4.0 False
10753 Patulin C7H6O4 1.0 4.0 154.12 -0.3 55.76 0.0 4.0 True
10754 Antimony potassium tartrate C8H10K2O15Sb2 0.0 12.0 667.87 -21.34 347.26 6.0 5.0 False
10755 Ursolic acid C30H48O3 2.0 2.0 456.71 7.09 57.53 1.0 5.0 False
10756 Zingerone C11H14O3 1.0 3.0 194.23 1.92 46.53 4.0 5.0 True
10757 beta-Apopicropodophyllin C22H20O7 0.0 7.0 396.4 2.98 72.45 4.0 5.0 True
10758 Brilliant blue G C47H48N3NaO7S2 1.0 9.0 854.04 5.97 141.91 15.0 4.0 False
10759 Aminopromazine C19H25N3S 0.0 4.0 327.5 3.78 9.72 5.0 5.0 True
10760 Aminopentamide C19H24N2O 1.0 2.0 296.41 2.8 46.33 6.0 5.0 True
10761 Ferric maltol C18H15FeO9 0.0 9.0 431.15 0.06 159.81 0.0 4.0 False
10762 NNZ-2591 C10H14N2O2 1.0 2.0 194.23 0.05 49.41 2.0 4.0 True
10763 JPC-3210 C21H26F4N2O 2.0 3.0 398.44 5.8 45.15 3.0 5.0 False
10764 (4-(trifluoromethoxy)phenyl)urea C8H7F3N2O2 2.0 2.0 220.15 2.08 64.35 2.0 4.0 True
10765 Previtamin D(3) C27H44O 1.0 1.0 384.65 7.62 20.23 7.0 5.0 False
10766 Ferric derisomaltose C18H34FeO16 12.0 16.0 562.3 -7.94 279.68 11.0 5.0 False
10767 (5E,7E,9)-decatrien-2-one C10H14O 0.0 1.0 150.22 2.65 17.07 5.0 4.0 True
10768 (5Z,7E,9)-decatrien-2-one C10H14O 0.0 1.0 150.22 2.65 17.07 5.0 4.0 True
10769 Triazavirin C5H4N6O3S 1.0 8.0 228.19 -0.56 119.08 2.0 5.0 True
10770 TMC-310911 C38H53N5O7S2 3.0 11.0 756.0 5.22 142.56 14.0 4.0 False
10771 Halicin C5H3N5O2S3 1.0 9.0 261.31 1.64 107.83 3.0 5.0 True
10772 Glumetinib C21H17N9O2S 0.0 11.0 459.5 2.12 117.79 4.0 4.0 False
10773 Zilucoplan C172H278N24O55 28.0 52.0 3562.23 3.93 1074.38 140.0 4.0 False
10774 Fluzoparib C22H16F4N6O2 1.0 6.0 472.4 2.92 96.77 3.0 4.0 True
10775 Brensocatib C23H24N4O4 2.0 7.0 420.47 1.73 109.29 5.0 4.0 True
10776 AMG-337 C23H22FN7O3 0.0 10.0 463.47 2.61 101.36 7.0 5.0 True
10777 CDC-801 C23H24N2O5 1.0 5.0 408.45 3.23 98.93 7.0 4.0 True
10778 Droloxifene C26H29NO2 1.0 3.0 387.52 5.7 32.7 8.0 5.0 False
10779 Molidustat C13H14N8O2 1.0 9.0 314.31 -0.63 106.75 3.0 5.0 True
10780 N-(2-Aminoethyl)-1-aziridineethanamine C6H15N3 2.0 3.0 129.21 -1.15 41.06 5.0 5.0 True
10781 Ochromycinone C19H14O4 1.0 4.0 306.32 2.93 71.44 0.0 4.0 True
10782 Dihydromyricetin C15H12O8 6.0 8.0 320.25 0.89 147.68 1.0 5.0 False
10783 Fasitibant C36H49Cl2N6O6S 2.0 8.0 764.8 4.05 144.16 12.0 4.0 False
10784 Ketodarolutamide C19H17ClN6O2 2.0 6.0 396.84 2.82 116.46 6.0 4.0 True
10785 Calcium oxide CaO 0.0 1.0 56.08 -0.5 17.07 0.0 10.0 True
10786 Valomaciclovir stearate C33H58N6O5 3.0 10.0 618.86 6.04 168.21 25.0 4.0 False
10787 Ravidasvir C42H50N8O6 4.0 8.0 762.91 6.86 174.64 10.0 4.0 False
10788 Islatravir C12H12FN5O3 3.0 8.0 293.26 -0.81 119.31 2.0 4.0 True
10789 Ala-geninthiocin C50H51N15O15S 12.0 21.0 1134.11 -0.34 449.32 7.0 4.0 False
10790 2-chloro-4,5-dimethylphenol C8H9ClO 1.0 1.0 156.61 2.66 20.23 0.0 5.0 True
10791 alpha,alpha-Dibromo-D-camphor C10H14Br2O 0.0 1.0 310.03 3.5 17.07 0.0 4.0 True
10792 N4-Hydroxycytidine C9H13N3O6 5.0 9.0 259.22 -2.34 137.07 3.0 5.0 True
10793 Molnupiravir C13H19N3O7 4.0 9.0 329.31 -1.72 146.37 4.0 4.0 False
10794 Myristyl glyceryl ether C17H36O3 2.0 3.0 288.47 4.06 49.69 16.0 5.0 False
10795 Vitamin K7 C11H11NO 2.0 2.0 173.21 2.44 46.25 0.0 5.0 True
10796 SEP-363856 C9H13NOS 1.0 3.0 183.28 1.58 21.26 2.0 5.0 True
10797 Iodopropynyl butylcarbamate C8H12INO2 1.0 2.0 281.09 1.91 38.33 4.0 3.0 True
10798 Silver oxide Ag2O 0.0 1.0 231.74 -0.07 9.23 0.0 9.0 True
10799 Fezolinetant C16H15FN6OS 0.0 7.0 358.4 2.46 76.8 2.0 4.0 True
10800 Gusacitinib C24H28N8O2 3.0 9.0 460.54 2.55 134.06 5.0 4.0 True
10801 Besifovir C10H14N5O4P 3.0 7.0 299.23 0.09 136.38 5.0 5.0 True
10802 Rilematovir C21H20ClF3N4O3S 0.0 7.0 500.93 3.85 78.89 7.0 4.0 False
10803 Lenacapavir C39H32ClF10N7O5S2 2.0 10.0 968.3 7.66 157.94 11.0 3.0 False
10804 Sisunatovir C23H22F4N4O 1.0 4.0 446.45 4.56 64.15 6.0 4.0 True
10805 Baloxavir C24H19F2N3O4S 1.0 7.0 483.5 2.98 75.01 1.0 4.0 True
10806 Calcium undecylenate C22H38CaO4 0.0 4.0 406.62 3.71 80.26 18.0 4.0 False
10807 Aluminum subacetate C4H7AlO5 1.0 5.0 162.08 -0.91 72.83 2.0 4.0 True
10808 2,3-dichloro-5,6-dicyanobenzoquinone C8Cl2N2O2 0.0 4.0 227.01 1.17 81.72 0.0 4.0 True
10809 Selpercatinib C29H31N7O3 1.0 10.0 525.61 3.28 112.04 8.0 5.0 False
10810 GS-441524 C12H13N5O4 4.0 9.0 291.27 -1.86 149.92 2.0 5.0 False
10811 Tridecactide C75H106N20O19S 23.0 22.0 1623.86 -4.11 634.11 49.0 4.0 False
10812 Zavegepant C36H46N8O3 3.0 6.0 638.82 3.45 120.67 6.0 4.0 False
10813 Fluoroestradiol F-18 C18H23FO2 2.0 2.0 289.38 3.56 40.46 0.0 5.0 True
10814 Cedazuridine C9H14F2N2O5 4.0 5.0 268.22 -1.57 102.26 2.0 5.0 True
10815 Zinc orotate C10H6N4O8Zn 4.0 8.0 375.57 -5.15 211.7 2.0 4.0 False
10816 Metronidazole benzoate C13H13N3O4 0.0 6.0 275.26 1.96 87.26 5.0 4.0 True
10817 Cobaltous sulfate CoO4S 0.0 4.0 155.0 -1.34 80.26 0.0 4.0 True
10818 Sulbactam pivoxil C14H21NO7S 0.0 7.0 347.39 0.21 107.05 3.0 4.0 True
10819 Iron polymaltose C12H25FeO14 8.0 14.0 449.16 -6.09 287.37 8.0 5.0 False
10820 Benzyl nicotinate C13H11NO2 0.0 3.0 213.24 2.44 39.19 3.0 5.0 True
10821 beta-Escin C55H86O24 13.0 23.0 1131.27 -1.32 388.04 14.0 4.0 False
10822 Algestone acetophenide C29H36O4 0.0 4.0 448.6 5.74 52.6 2.0 4.0 False
10823 Fluocortolone pivalate C27H37FO5 1.0 5.0 460.59 4.23 80.67 3.0 4.0 True
10824 Hydrogen iodide HI 0.0 0.0 127.91 0.62 0.0 0.0 13.0 True
10825 Mebrofenin C15H19BrN2O5 3.0 4.0 387.23 1.78 106.94 7.0 4.0 True
10826 Mertiatide C8H13N3O5S 5.0 5.0 263.27 -2.65 124.6 7.0 4.0 True
10827 Cetyl palmitate C32H64O2 0.0 2.0 480.86 11.49 26.3 29.0 4.0 False
10828 Pargeverine C21H23NO3 0.0 4.0 337.42 2.68 38.77 8.0 3.0 True
10829 Carmoterol C21H24N2O4 4.0 5.0 368.43 2.5 94.58 7.0 4.0 True
10830 Myrtecaine C17H31NO 0.0 2.0 265.44 3.73 12.47 8.0 5.0 True
10831 Mecloxamine C19H24ClNO 0.0 2.0 317.86 4.57 12.47 6.0 5.0 True
10832 MK-0668 C31H30Cl2N6O6S 4.0 8.0 685.59 3.6 181.59 11.0 4.0 False
10833 Zinc phenolsulfonate C12H10O8S2Zn 2.0 8.0 411.73 0.59 154.86 2.0 4.0 False
10834 Adiphenine C20H25NO2 0.0 3.0 311.43 3.7 29.54 8.0 4.0 True
10835 GC-376 free acid C21H31N3O8S 5.0 7.0 485.56 0.54 171.13 11.0 4.0 False
10836 GC-373 C21H29N3O5 3.0 5.0 403.48 1.54 113.6 10.0 4.0 False
10837 Calcium monoethylfumarate C12H14CaO8 0.0 8.0 326.31 -2.67 132.86 6.0 4.0 True
10838 Magnesium monoethylfumarate C12H14MgO8 0.0 8.0 310.54 -2.67 132.86 6.0 4.0 True
10839 Zinc monoethylfumarate C12H14O8Zn 0.0 8.0 351.63 -2.29 132.86 6.0 4.0 True
10840 Potassium aspartate C8H14K2N2O9 2.0 10.0 360.4 -14.18 244.06 6.0 5.0 False
10841 Fluocortolone caproate C28H39FO5 1.0 5.0 474.61 4.77 80.67 7.0 4.0 True
10842 Pralsetinib C27H32FN9O2 3.0 9.0 533.61 4.2 135.53 8.0 4.0 False
10843 Dihydroxyaluminum sodium carbonate CH2AlNaO5 2.0 5.0 143.99 -6.94 103.65 0.0 5.0 True
10844 Ciclonium bromide C22H34BrNO 0.0 1.0 408.42 1.62 9.23 8.0 5.0 True
10845 Ruscogenin C27H42O4 2.0 4.0 430.63 4.68 58.92 0.0 5.0 True
10846 alpha-Keto-beta-methylvaleric acid C6H10O3 1.0 2.0 130.14 0.69 54.37 3.0 4.0 True
10847 Desmeninol C5H10O3S 2.0 3.0 150.2 0.18 57.53 4.0 5.0 True
10848 alpha-Keto-isoleucine C6H10O3 1.0 2.0 130.14 0.69 54.37 3.0 4.0 True
10849 Desonide sodium phosphate C24H31Na2O9P 1.0 9.0 540.46 -4.81 145.25 4.0 4.0 False
10850 Potassium metabisulfite K2O5S2 0.0 5.0 222.32 -7.67 97.33 1.0 4.0 True
10851 Sodium metabisulfite Na2O5S2 0.0 5.0 190.11 -7.67 97.33 1.0 4.0 True
10852 Buthiazide C11H16ClN3O4S2 3.0 5.0 353.85 1.06 118.36 3.0 4.0 True
10853 L-alpha-Glycerophosphorylethanolamine C5H14NO6P 4.0 6.0 215.14 -1.57 122.24 7.0 4.0 True
10854 Copper oxodotreotide Cu-64 C65H88CuN14O19S2 15.0 24.0 1497.56 -6.05 503.12 26.0 4.0 False
10855 1,3,5-Trimethoxybenzene C9H12O3 0.0 3.0 168.19 1.71 27.69 3.0 5.0 True
10856 Cetyltrimethylammonium naproxenate C33H55NO3 0.0 3.0 513.81 7.88 49.36 18.0 5.0 False
10857 Molybdate MoO4 0.0 4.0 159.94 -2.62 80.26 0.0 4.0 True
10858 Dermatan sulfate C14H21NO15S 6.0 15.0 475.38 -7.01 264.5 7.0 4.0 False
10859 Clonazoline C14H13ClN2 1.0 2.0 244.72 3.04 24.39 2.0 5.0 True
10860 Sulfamethylthiazole C10H11N3O2S2 2.0 5.0 269.35 1.83 85.08 3.0 4.0 True
10861 Piroxicam cinnamate C24H19N3O5S 1.0 6.0 461.5 3.28 105.67 5.0 4.0 True
10862 Methylisothiazolinone C4H5NOS 0.0 3.0 115.16 0.45 22.0 0.0 5.0 True
10863 Methacetin methoxy-C-13 C9H11NO2 1.0 2.0 166.18 1.65 38.33 2.0 4.0 True
10864 Carvasept C10H13ClO 1.0 1.0 184.67 3.48 20.23 1.0 5.0 True
10865 Fluorocholine F-18 C5H13FN 0.0 0.0 105.17 0.66 0.0 2.0 5.0 True
10866 Pipethanate C21H25NO3 1.0 4.0 339.44 2.95 49.77 6.0 4.0 True
10867 o-Cymen-5-ol C10H14O 1.0 1.0 150.22 2.82 20.23 1.0 5.0 True
10868 Fepradinol C12H19NO2 3.0 3.0 209.29 1.08 52.49 5.0 5.0 True
10869 Chlormadinone acetate C23H29ClO4 0.0 4.0 404.93 4.75 60.44 2.0 4.0 True
10870 Nicotinaldehyde C6H5NO 0.0 2.0 107.11 0.89 29.96 1.0 4.0 True
10871 Acetylene C2H2 0.0 0.0 26.04 0.25 0.0 0.0 11.0 True
10872 Escin C110H172O48 26.0 46.0 2262.54 -2.64 776.08 28.0 4.0 False
10873 Alexitol sodium C7H15AlNaO10 6.0 10.0 309.16 -9.59 214.57 5.0 5.0 False
10874 alpha-Carotene C40H56 0.0 0.0 536.89 12.46 0.0 10.0 5.0 False
10875 Amfenac C15H13NO3 2.0 3.0 255.27 2.13 80.39 4.0 4.0 True
10876 Calcium hypochlorite CaCl2O2 0.0 2.0 142.98 -1.38 46.12 0.0 5.0 True
10877 Cryptoxanthin C40H56O 1.0 1.0 552.89 11.58 20.23 10.0 5.0 False
10878 Camphor monobromide C10H15BrO 0.0 1.0 231.13 2.78 17.07 0.0 4.0 True
10879 Anethole C10H12O 0.0 1.0 148.2 2.73 9.23 2.0 5.0 True
10880 Camphene C10H16 0.0 0.0 136.24 3.0 0.0 0.0 5.0 True
10881 Fenchone C10H16O 0.0 1.0 152.24 2.4 17.07 0.0 5.0 True
10882 Diquafosol C18H26N4O23P4 10.0 21.0 790.31 -4.19 404.45 14.0 4.0 False
10883 Menthone C10H18O 0.0 1.0 154.25 2.65 17.07 1.0 5.0 True
10884 Tocopheryl nicotinate C35H53NO3 0.0 4.0 535.81 9.75 48.42 14.0 4.0 False
10885 Potassium iodate IKO3 0.0 3.0 214.0 -9.56 69.18 0.0 4.0 True
10886 Molybdenum trioxide MoO3 0.0 3.0 143.94 -0.36 51.21 0.0 4.0 True
10887 Ammonium bicarbonate CH5NO3 2.0 2.0 79.06 -0.74 96.86 0.0 5.0 True
10888 Ammonium carbonate CH8N2O3 2.0 3.0 96.09 -1.69 136.19 0.0 5.0 True
10889 Amyl acetate C7H14O2 0.0 2.0 130.19 1.74 26.3 4.0 5.0 True
10890 Bismuth oxide Bi2O3 0.0 3.0 465.96 -1.07 43.37 2.0 5.0 True
10891 Carbaryl C12H11NO2 1.0 2.0 201.22 2.56 38.33 1.0 4.0 True
10892 Chamazulene C14H16 0.0 0.0 184.28 3.97 0.0 1.0 5.0 True
10893 Clemizole C19H20ClN3 0.0 3.0 325.84 4.33 21.06 4.0 5.0 True
10894 Cloxyquin C9H6ClNO 1.0 2.0 179.61 2.59 33.12 0.0 5.0 True
10895 Ferric glycerophosphate C8H18Fe2O12P2 4.0 12.0 479.86 -4.85 225.76 10.0 5.0 False
10896 Haletazole C19H21ClN2OS 0.0 4.0 360.91 5.34 25.36 7.0 5.0 False
10897 Hesperidin methylchalcone C29H36O15 8.0 15.0 624.59 -0.96 234.29 10.0 4.0 False
10898 Menadione bisulfite C11H10O5S 1.0 4.0 254.26 1.1 88.51 1.0 4.0 True
10899 Pirenoxine C16H8N2O5 2.0 6.0 308.25 2.24 113.52 1.0 4.0 True
10900 Piroctone C14H23NO2 1.0 3.0 237.34 3.01 42.23 3.0 4.0 True
10901 Pitofenone C22H25NO4 0.0 5.0 367.45 3.57 55.84 7.0 4.0 True
10902 Potassium glycerophosphate C3H7K2O6P 2.0 6.0 248.25 -8.81 112.88 4.0 5.0 True
10903 Raubasine C21H24N2O3 1.0 4.0 352.43 3.18 54.56 1.0 4.0 True
10904 Sodium camphorsulfonate C10H15NaO4S 0.0 4.0 254.28 -2.07 74.27 2.0 4.0 True
10905 Azapentacene C18H10N4Na2O6S2 2.0 10.0 488.41 -4.48 163.18 2.0 4.0 False
10906 Sodium nitrate NNaO3 0.0 3.0 84.99 -3.24 66.2 0.0 5.0 True
10907 Stearyl alcohol C18H38O 1.0 1.0 270.5 6.24 20.23 16.0 5.0 False
10908 Strychnine C21H22N2O2 0.0 3.0 334.42 2.09 32.78 0.0 4.0 True
10909 Teprenone C23H38O 0.0 1.0 330.56 7.5 17.07 12.0 5.0 False
10910 Terpineol C10H18O 1.0 1.0 154.25 2.5 20.23 1.0 5.0 True
10911 Terpinyl acetate C12H20O2 0.0 2.0 196.29 3.07 26.3 2.0 4.0 True
10912 Thiamine disulfide C24H34N8O4S2 4.0 12.0 562.72 2.27 184.68 15.0 5.0 False
10913 Tripamide C16H20ClN3O3S 2.0 4.0 369.87 1.61 92.5 3.0 4.0 True
10914 Troclosene C3HCl2N3O3 1.0 5.0 197.97 -1.3 76.86 0.0 4.0 True
10915 Zinc iodide I2Zn 0.0 0.0 319.2 1.77 0.0 0.0 11.0 True
10916 Calcium fluoride CaF2 0.0 0.0 78.07 0.46 0.0 0.0 11.0 True
10917 Thioctamide C8H15NOS2 1.0 3.0 205.35 2.19 43.09 5.0 4.0 True
10918 Dynasore C18H14N2O4 4.0 5.0 322.32 2.72 102.15 3.0 4.0 True
10919 2,3-Dimercapto-1-propanesulfonic acid C3H8O3S3 3.0 4.0 188.29 0.1 54.37 3.0 4.0 True
10920 Butropium C28H38NO4 1.0 4.0 452.62 4.82 55.76 10.0 4.0 False
10921 Carbazochrome sulfonic acid C10H12N4O5S 3.0 6.0 300.3 -1.05 142.16 2.0 4.0 False
10922 Chloroprednisone C21H25ClO5 2.0 5.0 392.88 1.98 91.67 2.0 4.0 True
10923 Clorotepine C19H21ClN2S 0.0 3.0 344.91 4.34 6.48 1.0 5.0 True
10924 Tauroselcholic acid C26H45NO7SSe 5.0 6.0 594.67 2.13 144.16 8.0 4.0 False
10925 Gold sodium thiosulfate AuNa3O6S4 0.0 8.0 490.2 -9.17 86.74 0.0 4.0 True
10926 Sulfametrole C9H10N4O3S2 2.0 7.0 286.34 0.93 107.2 4.0 4.0 True
10927 Tetroxoprim C16H22N4O4 2.0 8.0 334.38 1.27 114.74 8.0 5.0 True
10928 Verbenone C10H14O 0.0 1.0 150.22 2.18 17.07 0.0 4.0 True
10929 Parathiazine C18H20N2S 0.0 3.0 296.44 4.39 6.48 3.0 5.0 True
10930 Homochlorcyclizine C19H23ClN2 0.0 2.0 314.86 4.07 6.48 3.0 5.0 True
10931 Levocarnitine propionate C10H19NO4 0.0 4.0 217.26 -0.85 66.43 6.0 4.0 True
10932 Josamycin propionate C45H73NO16 2.0 17.0 884.07 3.97 212.12 14.0 4.0 False
10933 Berotralstat C30H26F4N6O 3.0 6.0 562.57 5.7 108.76 9.0 4.0 False
10934 Menglytate C14H26O3 0.0 3.0 242.36 3.03 35.53 5.0 4.0 True
10935 Clostebol acetate C21H29ClO3 0.0 3.0 364.91 5.02 43.37 1.0 4.0 False
10936 Gamma-amino-beta-hydroxybutyric acid C4H9NO3 3.0 3.0 119.12 -1.22 83.55 3.0 5.0 True
10937 Piprinhydrinate C26H30ClN5O3 1.0 7.0 496.01 3.5 85.15 4.0 4.0 True
10938 Ephedrine levulinate C15H21NO3 1.0 4.0 263.34 2.25 55.4 7.0 4.0 True
10939 Glycylglutamine C7H13N3O4 4.0 4.0 203.2 -2.22 135.51 6.0 4.0 True
10940 Glycyltyrosine C11H14N2O4 4.0 4.0 238.24 -0.54 112.65 5.0 4.0 True
10941 Sulfogaiacol C7H8O5S 2.0 4.0 204.2 0.65 83.83 2.0 4.0 True
10942 Arginine aspartate C10H21N5O6 8.0 6.0 307.31 -2.47 225.84 8.0 5.0 False
10943 Methane CH4 0.0 0.0 16.04 0.64 0.0 0.0 13.0 True
10944 Nitric acid HNO3 1.0 2.0 63.01 -0.35 63.37 0.0 5.0 True
10945 Perfluorooctane C8F18 0.0 0.0 438.05 5.92 0.0 5.0 5.0 False
10946 Potassium hydrogen DL-aspartate C4H6KNO4 2.0 4.0 171.19 -5.46 103.45 3.0 5.0 True
10947 Prednisolone caproate C27H38O6 2.0 6.0 458.6 3.69 100.9 7.0 4.0 True
10948 Salicylamide O-acetic acid C9H9NO4 2.0 3.0 195.17 0.25 89.62 4.0 4.0 True
10949 Testosterone decanoate C29H46O3 0.0 3.0 442.68 7.57 43.37 9.0 4.0 False
10950 Testosterone isocaproate C25H38O3 0.0 3.0 386.58 5.87 43.37 4.0 4.0 False
10951 Testosterone phenylpropionate C28H36O3 0.0 3.0 420.59 6.06 43.37 4.0 4.0 False
10952 Butedronic acid C5H10O10P2 6.0 4.0 292.07 -1.16 189.66 6.0 4.0 False
10953 Triacetin C9H14O6 0.0 6.0 218.21 0.04 78.9 5.0 4.0 True
10954 Zinc DL-aspartate C8H12N2O8Zn 2.0 8.0 329.58 -9.03 215.8 6.0 5.0 False
10955 Nifekalant C19H27N5O5 2.0 9.0 405.46 0.33 122.64 11.0 4.0 False
10956 LX-7101 C23H29N7O3 3.0 7.0 451.53 2.51 129.47 5.0 4.0 True
10957 Levophencynonate C22H31NO3 1.0 4.0 357.49 3.34 49.77 4.0 4.0 True
10958 Celivarone C34H47NO4 0.0 5.0 533.75 8.41 59.75 17.0 4.0 False
10959 SER-100 C85H141N27O15 29.0 24.0 1781.24 -3.64 754.48 66.0 4.0 False
10960 Bicyclol C19H18O9 1.0 9.0 390.34 2.11 101.91 5.0 4.0 True
10961 Bisphosphocin Nu-3 C18H32N2O11P2 3.0 10.0 514.41 2.37 175.61 14.0 4.0 False
10962 Histamine glutarimide C10H13N3O2 1.0 3.0 207.23 0.49 66.06 3.0 4.0 True
10963 Gallium Ga-68 gozetotide C44H59GaN6O17 9.0 16.0 1011.91 -2.83 378.56 35.0 4.0 False
10964 Ketocaine C18H29NO2 0.0 3.0 291.44 4.17 29.54 9.0 4.0 True
10965 Levosulpiride C15H23N3O4S 2.0 5.0 341.43 0.56 101.73 6.0 4.0 True
10966 Thenyldiamine C14H19N3S 0.0 4.0 261.39 2.71 19.37 6.0 5.0 True
10967 Monophosphothiamine C12H18ClN4O4PS 3.0 6.0 380.79 -2.27 122.44 6.0 5.0 True
10968 Indocyanine green C43H47N2NaO6S2 0.0 7.0 774.98 5.37 120.65 14.0 4.0 False
10969 Arginine PCA C11H21N5O5 7.0 5.0 303.32 -1.99 191.62 6.0 4.0 False
10970 NCX-1000 C38H55NO10 2.0 10.0 685.86 6.55 154.66 14.0 4.0 False
10971 alpha-Hydroxylinoleic acid C18H32O3 2.0 2.0 296.45 4.86 57.53 14.0 5.0 False
10972 Azemiglitazone C19H17NO5S 1.0 6.0 371.41 2.85 81.7 7.0 4.0 True
10973 2-(5-fluoro-pentyl)-2-methyl-malonic-acid C9H15FO4 2.0 2.0 205.22 1.69 74.6 7.0 5.0 True
10974 VLX1570 C23H17F2N3O6 0.0 6.0 469.4 4.24 123.66 5.0 4.0 True
10975 TRO40303 C26H47NO2 2.0 3.0 405.67 6.91 52.82 8.0 5.0 False
10976 GW810781 C16H12FN3O3 2.0 5.0 313.29 2.91 92.01 5.0 4.0 True
10977 GSK2798745 C25H28N6O3 1.0 8.0 460.54 3.9 117.16 4.0 5.0 True
10978 JBPOS0101 C10H12ClNO3 2.0 3.0 229.66 1.86 72.55 3.0 5.0 True
10979 BFH772 C23H16F3N3O3 2.0 5.0 439.39 5.19 84.34 5.0 4.0 False
10980 ABX-1431 C20H22F9N3O2 0.0 4.0 507.4 5.05 36.02 4.0 4.0 False
10981 BI 44370 TA C35H47N5O6 2.0 7.0 633.79 3.93 114.89 6.0 4.0 False
10982 PLX8394 C25H21F3N6O3S 2.0 6.0 542.54 4.11 120.94 7.0 4.0 False
10983 AN2898 C15H9BN2O3 1.0 5.0 276.06 1.44 86.27 2.0 5.0 True
10984 DU125530 C23H26ClN3O5S 0.0 7.0 492.0 2.86 79.39 6.0 4.0 True
10985 EPI-589 C14H19NO4 2.0 4.0 265.31 0.81 97.46 4.0 4.0 True
10986 SB-773812 C25H26ClNO4S 0.0 5.0 472.01 4.79 55.84 6.0 4.0 True
10987 PF-06882961 C31H30FN5O4 1.0 8.0 555.61 4.89 113.5 9.0 4.0 False
10988 PF-05212377 C18H20N4O2S 1.0 6.0 356.45 1.99 67.23 3.0 4.0 True
10989 TERN-101 C28H27Cl2N3O4 1.0 6.0 540.45 6.9 80.73 7.0 5.0 False
10990 TRC150094 C19H24N2O3 2.0 4.0 328.41 3.07 75.35 5.0 5.0 True
10991 Elraglusib C22H13FN2O5 1.0 6.0 404.35 3.36 82.7 2.0 4.0 True
10992 BTRX-246040 C22H23ClF2N4O2S 1.0 7.0 480.97 4.4 63.41 4.0 5.0 True
10993 Farudodstat C19H14F2N2O3 2.0 4.0 356.33 4.48 71.45 5.0 5.0 True
10994 FF-10101-01 C29H38N8O2 3.0 8.0 530.68 3.13 126.28 13.0 3.0 False
10995 MOL-4239 C19H16BrN3O 1.0 3.0 382.26 4.18 65.78 5.0 4.0 True
10996 2'-Fucosyllactose C18H32O15 10.0 15.0 488.44 -6.7 256.29 10.0 5.0 False
10997 ARRY-502 C26H23Cl2NO6 2.0 5.0 516.38 5.72 94.09 8.0 4.0 False
10998 INCB-057643 C20H21N3O5S 1.0 6.0 415.47 2.07 101.47 2.0 4.0 True
10999 PT-2385 C17H12F3NO4S 1.0 5.0 383.35 3.12 87.39 3.0 4.0 True
11000 GZ-389988 C26H26N6O3 1.0 9.0 470.53 4.06 102.24 8.0 5.0 True
11001 OBI-3424 C21H25N4O6P 0.0 6.0 460.43 3.91 105.0 9.0 4.0 True
11002 AK106-001616 C26H25N3O3 2.0 5.0 427.5 4.39 90.37 6.0 5.0 True
11003 IDE-196 C22H23F3N8O 3.0 8.0 472.48 3.1 135.94 4.0 4.0 True
11004 V116517 C19H18ClF3N4O3 3.0 5.0 442.83 3.5 98.58 4.0 4.0 True
11005 Samuraciclib C22H30N6O 4.0 7.0 394.52 2.85 86.51 7.0 5.0 True
11006 Ro 24-7429 C14H13ClN4 2.0 3.0 272.74 2.77 52.54 1.0 5.0 True
11007 2X-121 C18H15N5O 2.0 5.0 317.35 2.39 73.38 2.0 5.0 True
11008 LY-3200882 C24H29N5O3 2.0 8.0 435.53 4.67 94.32 7.0 5.0 True
11009 Proxalutamide C24H19F4N5O2S 0.0 6.0 517.51 5.19 86.26 6.0 4.0 False
11010 CCX-140 C20H13ClF3N5O3S 2.0 6.0 495.87 4.37 117.7 5.0 4.0 True
11011 TAK-831 C13H11F3N2O2 2.0 3.0 284.24 2.28 65.98 3.0 5.0 True
11012 BTRX-335140 C25H32FN5O2 1.0 7.0 453.56 4.34 76.31 5.0 5.0 True
11013 SP-420 C16H21NO6S 2.0 7.0 355.41 1.77 97.58 9.0 5.0 True
11014 KZR-616 C30H42N4O8 4.0 9.0 586.69 0.39 158.83 14.0 4.0 False
11015 4'-Thio-fac C9H12FN3O3S 3.0 7.0 261.28 -0.87 101.37 2.0 4.0 True
11016 ORP-101 C60H84N2O8 2.0 10.0 961.34 9.19 102.32 13.0 5.0 False
11017 AZD8529 C24H24F3N5O3 1.0 7.0 487.48 3.5 83.73 6.0 4.0 True
11018 LY2828360 C22H27ClN6O 0.0 7.0 426.95 3.56 59.31 3.0 5.0 True
11019 8-Chloroadenosine C10H12ClN5O4 4.0 9.0 301.69 -1.33 139.54 2.0 5.0 True
11020 GSK2245035 C20H34N6O2 2.0 7.0 390.53 2.93 102.06 10.0 4.0 False
11021 Abeprazan C19H17F3N2O3S 1.0 5.0 410.42 3.54 60.33 6.0 4.0 True
11022 Aclimostat C26H42N2O6 0.0 7.0 478.63 2.85 76.3 8.0 4.0 True
11023 Acolbifene C29H31NO4 2.0 5.0 457.57 6.03 62.16 6.0 5.0 False
11024 Acrizanib C20H18F3N7O2 2.0 8.0 445.41 3.78 98.89 5.0 4.0 True
11025 Adelmidrol C13H26N2O4 4.0 4.0 274.36 -0.07 98.66 12.0 4.0 False
11026 Iron (III) oxide adipate C6H8O4 0.0 4.0 144.13 -1.95 80.26 5.0 4.0 True
11027 Aganepag isopropyl C27H37NO4S 1.0 5.0 471.66 6.45 66.84 12.0 4.0 False
11028 Alflutinib C28H31F3N8O2 2.0 9.0 568.6 4.84 100.44 11.0 4.0 False
11029 Amtolmetin guacil C17H18N2O4 2.0 4.0 314.34 1.31 88.4 6.0 4.0 True
11030 APG-1387 C60H72N10O10S2 6.0 12.0 1157.43 3.19 255.84 18.0 4.0 False
11031 Artemisone C19H31NO6S 0.0 7.0 401.53 1.92 74.3 1.0 4.0 True
11032 Atogepant C29H23F6N5O3 2.0 5.0 603.52 3.95 104.29 4.0 4.0 False
11033 Axomadol C16H25NO3 2.0 4.0 279.38 1.61 52.93 4.0 5.0 True
11034 Baicalein C15H10O5 3.0 5.0 270.24 2.58 90.9 1.0 4.0 True
11035 Bakuchiol C18H24O 1.0 1.0 256.39 5.34 20.23 6.0 5.0 False
11036 Batabulin C13H7F6NO3S 1.0 3.0 371.26 3.33 55.4 4.0 4.0 True
11037 GSK2256098 C20H23ClN6O2 3.0 7.0 414.9 4.6 93.1 7.0 4.0 True
11038 BI 2536 C28H39N7O3 2.0 8.0 521.67 3.56 102.93 7.0 4.0 False
11039 TAK-715 C24H21N3OS 1.0 4.0 399.52 6.0 54.88 5.0 4.0 False
11040 GED-0507-34-Levo C10H13NO3 2.0 3.0 195.22 0.91 72.55 4.0 5.0 True
11041 GSK232802 C24H28O3 2.0 2.0 364.49 6.13 57.53 3.0 5.0 False
11042 CR6086 C26H27F3N2O3 2.0 3.0 472.51 4.95 69.64 6.0 4.0 True
11043 OT-730 C25H36N2O8 4.0 9.0 492.57 1.8 143.42 11.0 4.0 False
11044 HIV Integrase Inhibitor C17H19FN4O5S 2.0 7.0 410.43 0.49 121.6 4.0 4.0 True
11045 Buprenorphine hemiadipate C35H49NO7 2.0 7.0 595.78 5.26 105.53 10.0 4.0 False
11046 Capadenoson C25H18ClN5O2S2 2.0 9.0 520.04 5.51 128.84 8.0 5.0 False
11047 Carotegrast methyl C28H26Cl2N4O5 1.0 8.0 569.45 3.58 102.64 7.0 4.0 False
11048 Epigallo Catechin Gallate C22H18O10 7.0 10.0 442.38 2.53 177.14 3.0 4.0 False
11049 Centhaquine C22H25N3 0.0 3.0 331.46 3.91 19.37 4.0 5.0 True
11050 Ceralifimod C27H33NO4 1.0 4.0 435.56 4.96 59.0 9.0 5.0 True
11051 Chiauranib C27H21N3O3 2.0 5.0 435.48 6.02 86.47 5.0 4.0 False
11052 Ciforadenant C20H21N7O3 1.0 10.0 407.43 2.12 127.0 6.0 5.0 True
11053 Cinaciguat C36H39NO5 2.0 4.0 565.71 7.05 87.07 17.0 4.0 False
11054 TZP-102 C28H44N4O4 3.0 5.0 500.68 2.65 99.77 3.0 4.0 False
11055 Dapansutrile C4H7NO2S 0.0 3.0 133.17 -0.06 57.93 2.0 4.0 True
11056 Deferitrin C11H11NO4S 3.0 5.0 253.28 1.43 90.12 2.0 5.0 True
11057 Delgocitinib C16H18N6O 1.0 5.0 310.36 1.3 88.91 2.0 4.0 True
11058 Denagliptin C20H18F3N3O 1.0 3.0 373.38 2.89 70.12 4.0 4.0 True
11059 Desidustat C16H16N2O6 3.0 6.0 332.31 0.36 117.86 6.0 4.0 True
11060 Dexisometheptene mucate C9H19N 1.0 1.0 141.26 2.34 12.03 4.0 5.0 True
11061 Dezapelisib C20H16FN7OS 2.0 8.0 421.46 3.71 100.86 4.0 4.0 True
11062 Diflomotecan C21H16F2N2O4 1.0 6.0 398.37 2.75 81.42 1.0 4.0 True
11063 DAR-0100A C17H17NO2 3.0 3.0 267.33 2.65 52.49 0.0 5.0 True
11064 Dimethandrolone Undecanoate C31H50O3 0.0 3.0 470.74 8.06 43.37 10.0 4.0 False
11065 Acetyldinaline C13H13N3O 3.0 3.0 227.27 2.1 81.14 2.0 4.0 True
11066 Dirocaftor C22H28N2O3Si2 3.0 3.0 424.65 3.58 82.19 4.0 4.0 True
11067 Dopastatin C86H116N16O12S4 16.0 19.0 1694.24 5.93 425.32 33.0 4.0 False
11068 Dotinurad C14H9Cl2NO4S 1.0 4.0 358.2 3.09 74.68 1.0 4.0 True
11069 Dynorphin C99H155N31O23 33.0 27.0 2147.52 -6.36 917.37 71.0 4.0 False
11070 Ebopiprant C30H34FN3O5S2 2.0 7.0 599.75 4.33 118.8 11.0 4.0 False
11071 Ecraprost C28H48O6 2.0 6.0 480.69 6.15 93.06 19.0 4.0 False
11072 VEGFR2-169 C47H76N16O13 17.0 14.0 1073.22 -4.76 491.52 33.0 4.0 False
11073 Eltanexor C17H10F6N6O 1.0 6.0 428.3 3.26 99.58 4.0 4.0 True
11074 Ensifentrine C26H31N5O4 2.0 7.0 477.57 2.72 112.87 6.0 4.0 True
11075 Esflurbiprofen C15H13FO2 1.0 1.0 244.26 3.68 37.3 3.0 5.0 True
11076 ASTX660 C30H42FN5O3 2.0 7.0 539.7 2.31 81.17 7.0 4.0 False
11077 Exicorilant C26H23F4N7O3S 0.0 9.0 589.57 3.23 115.87 5.0 4.0 False
11078 Fasoracetam C10H16N2O2 1.0 2.0 196.25 0.28 49.41 1.0 4.0 True
11079 Fenpyroximate C24H27N3O4 0.0 7.0 421.5 5.03 74.94 7.0 4.0 False
11080 Finerenone C21H22N4O3 2.0 6.0 378.43 2.99 110.26 5.0 5.0 True
11081 Firsocostat C28H31N3O8S 1.0 11.0 569.64 3.95 135.02 9.0 4.0 False
11082 Fisogatinib C24H24Cl2N4O4 2.0 7.0 503.39 4.49 94.6 7.0 4.0 False
11083 Fluorocyclopentenylcytosine C10H12FN3O4 4.0 7.0 257.22 -1.68 121.6 2.0 4.0 True
11084 Fonadelpar C25H23F3N2O4S 1.0 6.0 504.53 6.65 85.45 8.0 5.0 False
11085 Foscarbidopa C10H15N2O7P 6.0 6.0 306.21 -0.29 162.34 6.0 5.0 False
11086 Foslinanib C16H13FNO6P 3.0 4.0 365.25 2.81 108.85 4.0 5.0 True
11087 Ganaplacide C22H23F2N5O 2.0 5.0 411.46 3.61 76.18 4.0 4.0 True
11088 AIM-102 C16H27N3O6 5.0 5.0 357.41 -0.17 158.82 10.0 4.0 False
11089 ABH001 C4H4O4 0.0 4.0 116.07 -0.91 52.6 0.0 4.0 True
11090 CXD101 C24H29N5O 2.0 5.0 403.53 3.94 76.18 5.0 4.0 True
11091 Hemoporfin C34H38N4O6 6.0 6.0 598.7 6.11 172.42 8.0 5.0 False
11092 Hetrombopag C25H22N4O5 3.0 7.0 458.47 4.42 127.73 5.0 4.0 True
11093 HQP1351 C29H27F3N6O 2.0 5.0 532.57 4.68 77.15 4.0 3.0 False
11094 PEN-866 C49H49N7O9 4.0 14.0 879.97 6.97 207.03 9.0 4.0 False
11095 C-peptide C129H211N35O48 41.0 43.0 3020.3 -16.0 1318.06 101.0 4.0 False
11096 Ibezapolstat C18H20Cl2N6O2 2.0 7.0 423.3 2.37 88.07 6.0 4.0 True
11097 Ifidancitinib C20H18FN5O3 3.0 7.0 395.39 4.16 105.07 5.0 4.0 True
11098 Imaradenant C15H11ClFN5 1.0 5.0 315.74 3.28 77.58 2.0 5.0 True
11099 IMR-687 C21H26N6O2 1.0 7.0 394.48 1.94 88.41 4.0 4.0 True
11100 Imidazole-4-carboxylic acid C4H4N2O2 2.0 2.0 112.09 0.11 65.98 1.0 4.0 True
11101 Iptacopan C25H30N2O4 2.0 4.0 422.53 4.93 74.79 7.0 5.0 True
11102 Isopentane C5H12 0.0 0.0 72.15 2.05 0.0 1.0 8.0 True
11103 Isoquinoline, 7-(2-(3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-1(2h)-pyridinyl)ethyl)- C23H21F3N2 0.0 2.0 382.43 5.59 16.13 4.0 5.0 False
11104 Ispronicline C14H22N2O 1.0 3.0 234.34 2.88 34.15 6.0 5.0 True
11105 Janagliflozin C25H29ClO6 4.0 6.0 460.95 2.62 99.38 6.0 5.0 True
11106 Ladarixin C11H12F3NO6S2 1.0 6.0 375.35 1.09 106.61 5.0 4.0 True
11107 Ladostigil C16H20N2O2 1.0 3.0 272.35 2.35 41.57 4.0 3.0 True
11108 Landipirdine C18H19FN2O3S 2.0 3.0 362.43 2.75 89.26 4.0 4.0 True
11109 Lapaquistat C31H39ClN2O8 2.0 7.0 603.11 4.3 125.84 10.0 4.0 False
11110 Lazertinib C30H34N8O3 2.0 10.0 554.66 4.1 109.67 10.0 4.0 False
11111 Leniolisib C21H25F3N6O2 1.0 7.0 450.47 2.88 83.48 5.0 4.0 True
11112 Lerociclib C26H34N8O 2.0 8.0 474.61 3.5 91.21 4.0 5.0 True
11113 Levonadifloxacin C19H21FN2O4 2.0 5.0 360.39 2.31 82.77 2.0 5.0 True
11114 Lonaprisan C28H29F5O3 1.0 3.0 508.53 6.72 54.37 3.0 4.0 False
11115 Lunasine C17H22NO3 0.0 3.0 288.37 2.64 31.57 3.0 5.0 True
11116 Maralixibat C40H56N3O4S 1.0 6.0 674.97 6.62 70.08 13.0 4.0 False
11117 Masilukast C31H32F3N3O5S 2.0 6.0 615.67 5.52 106.5 10.0 4.0 False
11118 Mavelertinib C18H22FN9O2 2.0 10.0 415.43 0.68 115.02 6.0 4.0 True
11119 Mesdopetam C12H18FNO3S 1.0 4.0 275.35 1.61 55.4 7.0 4.0 True
11120 NSI-189 C22H30N4O 1.0 4.0 366.51 3.5 48.47 7.0 4.0 True
11121 Methfuroxam C14H15NO2 1.0 2.0 229.28 3.46 42.24 2.0 4.0 True
11122 Milciclib Maleate C25H32N8O 2.0 8.0 460.59 2.57 91.21 4.0 4.0 True
11123 Milvexian C28H23Cl2F2N9O2 1.0 10.0 626.46 5.8 125.41 4.0 5.0 False
11124 Miricorilant C24H23F3N2O2 2.0 2.0 428.45 5.11 65.72 4.0 4.0 False
11125 Mitapivat C24H26N4O3S 1.0 5.0 450.56 3.2 82.61 6.0 4.0 True
11126 Modipafant C34H29ClN6O3 2.0 8.0 605.1 6.35 111.03 7.0 4.0 False
11127 Modithromycin C43H64N6O11 2.0 16.0 841.02 3.7 205.72 8.0 4.0 False
11128 Molibresib C22H22ClN5O2 1.0 6.0 423.9 3.66 81.4 5.0 4.0 True
11129 BMS-813160 C25H40N8O2 3.0 8.0 484.65 2.25 116.55 5.0 4.0 True
11130 ACT-709478 C22H18F3N5O 1.0 5.0 425.41 3.97 83.6 6.0 4.0 True
11131 CC-11050 C24H28N2O6S 1.0 6.0 472.56 3.18 102.01 9.0 4.0 True
11132 TBA-7371 C18H21N5O3 2.0 7.0 355.4 1.22 102.16 6.0 4.0 True
11133 MK-0773 C27H34FN5O2 2.0 4.0 479.6 4.13 90.98 3.0 4.0 True
11134 Nafithromycin C42H62N6O11S 2.0 17.0 859.06 4.12 224.18 10.0 4.0 False
11135 Naphthoquine C24H28ClN3O 3.0 4.0 409.96 6.1 57.18 4.0 5.0 False
11136 Nazartinib C26H31ClN6O2 1.0 6.0 495.03 4.32 83.36 6.0 4.0 True
11137 Nedisertib C24H21ClFN5O3 1.0 8.0 481.92 3.81 93.49 5.0 5.0 True
11138 Nemiralisib C26H28N6O 2.0 5.0 440.55 4.89 76.98 5.0 5.0 True
11139 Nevanimibe C27H39N3O 2.0 2.0 421.63 6.63 44.37 7.0 4.0 False
11140 Nidufexor C27H22ClN3O4 1.0 5.0 487.94 5.17 84.66 6.0 4.0 False
11141 Ningetinib C31H29FN4O5 2.0 8.0 556.59 5.37 107.61 8.0 4.0 False
11142 Nolasiban C20H22N2O3 1.0 4.0 338.41 2.87 62.13 4.0 4.0 True
11143 norUrsodeoxycholic acid C23H38O4 3.0 3.0 378.55 4.09 77.76 3.0 5.0 True
11144 Odevixibat C37H48N4O8S2 5.0 9.0 740.95 5.88 174.37 17.0 4.0 False
11145 Olacaftor C29H34FN3O4S 1.0 6.0 539.67 5.67 88.6 8.0 4.0 False
11146 Olaparib-bodipy FL C34H32BF3N6O3 1.0 5.0 640.48 4.44 94.31 6.0 4.0 False
11147 Olodanrigan C32H29NO5 1.0 4.0 507.59 5.44 76.07 8.0 4.0 False
11148 Olutasidenib C18H15ClN4O2 2.0 5.0 354.8 2.92 90.68 3.0 5.0 True
11149 Opiranserin C21H34N2O5 1.0 6.0 394.51 2.72 69.26 10.0 4.0 False
11150 Orelabrutinib C26H25N3O3 1.0 4.0 427.5 4.53 85.52 6.0 4.0 True
11151 Osalmid C13H11NO3 3.0 3.0 229.24 2.35 69.56 2.0 4.0 True
11152 Osoresnontrine C16H17N5O2 1.0 6.0 311.35 1.46 85.69 3.0 5.0 True
11153 Oxymatrine C15H24N2O2 0.0 2.0 264.37 1.88 43.37 0.0 4.0 True
11154 Paltusotine C27H22F2N4O 2.0 5.0 456.5 5.35 86.17 3.0 5.0 False
11155 Pecavaptan C22H19Cl2F3N6O3 2.0 9.0 543.33 3.62 110.99 7.0 5.0 False
11156 Pelcitoclax C57H66ClF4N6O11PS4 4.0 15.0 1281.87 11.11 224.96 23.0 4.0 False
11157 Penequinine, Penehyclidine C20H29NO2 1.0 3.0 315.46 3.18 32.7 5.0 5.0 True
11158 Peoniflorin C23H28O11 5.0 11.0 480.47 -1.36 164.37 6.0 4.0 False
11159 DAPTA C35H56N10O15 16.0 16.0 856.89 -8.45 437.28 24.0 4.0 False
11160 Peretinoin C20H30O2 1.0 1.0 302.46 5.99 37.3 9.0 5.0 False
11161 Perfluorodecalin C10F18 0.0 0.0 462.07 5.51 0.0 0.0 5.0 False
11162 Pexiganan C122H210N32O22 32.0 32.0 2477.22 -3.36 914.39 94.0 4.0 False
11163 Pexmetinib C31H33FN6O3 3.0 7.0 556.64 6.07 106.23 8.0 4.0 False
11164 HSK-3486 C14H20O 1.0 1.0 204.31 4.03 20.23 3.0 5.0 True
11165 IPI-549 C30H24N8O2 2.0 9.0 528.58 3.24 125.13 4.0 3.0 False
11166 PMPBB3 F-18 C20H20FN3O2S 2.0 6.0 384.47 4.17 67.27 8.0 5.0 True
11167 Poseltinib C26H26N6O3 2.0 8.0 470.53 4.64 95.76 7.0 4.0 True
11168 Praliciguat C21H14F8N6O2 2.0 8.0 534.37 4.59 101.89 7.0 5.0 False
11169 Preimplantation factor C67H115N21O23S 24.0 25.0 1614.85 -9.36 725.23 53.0 4.0 False
11170 BP-14979 C23H34N4O2 1.0 5.0 398.55 2.78 68.6 8.0 4.0 True
11171 Gallium-68 PSMA C44H62N6O17 12.0 13.0 947.01 1.55 370.07 35.0 4.0 False
11172 TAK-653 C19H23N3O3S 0.0 5.0 373.48 3.11 71.33 3.0 4.0 True
11173 DEBIO-1143 C32H43N5O4 3.0 5.0 561.73 2.62 110.85 9.0 4.0 False
11174 Racemetyrosine C10H13NO3 3.0 3.0 195.22 0.74 83.55 3.0 5.0 True
11175 Revaprazan C22H23FN4 1.0 4.0 362.45 5.1 41.05 3.0 5.0 False
11176 Rezafungin C63H85N8O17 13.0 17.0 1226.41 -0.2 366.42 18.0 4.0 False
11177 TNP-2092 C65H81FN6O15 7.0 19.0 1205.39 8.18 282.17 10.0 4.0 False
11178 Rivenprost C24H34O6S 2.0 7.0 450.6 2.94 93.06 13.0 4.0 False
11179 GSK-2981278 C25H35NO5S 1.0 5.0 461.62 4.4 76.07 10.0 4.0 False
11180 Rovazolac C21H19F3N2O4S 0.0 6.0 452.45 4.2 78.26 6.0 4.0 True
11181 S-777469 C23H27FN2O4 2.0 4.0 414.48 3.42 88.4 6.0 4.0 True
11182 Satoreotide tetraxetan C74H98ClN19O21S2 20.0 25.0 1689.3 -3.91 609.65 30.0 4.0 False
11183 Selgantolimod C14H20FN5O 3.0 6.0 293.35 2.1 96.95 6.0 5.0 True
11184 Selodenoson C17H24N6O4 4.0 9.0 376.42 -0.06 134.42 5.0 4.0 True
11185 Sepiapterin C9H11N5O3 4.0 7.0 237.22 -1.2 133.46 2.0 4.0 True
11186 Simurosertib C17H19N5OS 2.0 5.0 341.44 2.84 77.67 2.0 4.0 True
11187 Siremadlin C26H24Cl2N6O4 0.0 9.0 555.42 4.69 104.37 6.0 5.0 False
11188 Sodelglitazar C23H21F4NO3S2 1.0 5.0 499.55 7.12 59.42 7.0 5.0 False
11189 Sonlicromanol C19H28N2O3 3.0 4.0 332.44 2.27 70.59 2.0 4.0 True
11190 Sulopenem etzadroxil C19H27NO7S3 1.0 9.0 477.63 1.8 116.2 9.0 4.0 True
11191 Taniborbactam C19H28BN3O5 5.0 6.0 389.26 0.32 133.91 7.0 4.0 True
11192 ABX-196 C50H98N2O9 7.0 9.0 871.34 9.85 177.81 43.0 4.0 False
11193 Tetrafluoroborate BF4 0.0 0.0 86.8 1.3 0.0 0.0 9.0 True
11194 Tropifexor C29H25F4N3O5S 1.0 8.0 603.59 7.28 97.92 8.0 4.0 False
11195 Tulrampator C20H17FN4O3 0.0 6.0 380.38 2.13 77.32 4.0 5.0 True
11196 Uracil C-13 C4H4N2O2 2.0 2.0 113.08 -0.94 65.72 0.0 4.0 True
11197 Veliflapon C23H23NO3 1.0 3.0 361.44 5.17 59.42 6.0 4.0 False
11198 Velsecorat C32H32F2N4O6 2.0 8.0 606.63 4.6 112.94 9.0 4.0 False
11199 Vicagrel C18H18ClNO4S 0.0 6.0 379.87 3.6 55.84 4.0 4.0 True
11200 Volinanserin C22H28FNO3 1.0 4.0 373.47 3.83 41.93 7.0 5.0 True
11201 Razuprotafib C26H26N4O6S3 4.0 8.0 586.72 4.45 146.72 11.0 4.0 False
11202 Avasopasem manganese C21H35Cl3MnN5 4.0 5.0 483.39 -3.92 61.01 0.0 5.0 True
11203 Mobocertinib C32H39N7O4 2.0 10.0 585.71 5.08 113.85 12.0 4.0 False
11204 Terevalefim C9H8N2S 1.0 2.0 176.24 2.64 28.68 2.0 5.0 True
11205 Sibofimloc C35H39NO11 8.0 11.0 649.69 -2.02 200.61 2.0 4.0 False
11206 Isoquercitrin C21H20O12 8.0 12.0 464.38 -0.54 210.51 5.0 5.0 False
11207 Carvacrol C10H14O 1.0 1.0 150.22 2.82 20.23 1.0 5.0 True
11208 Subasumstat C25H28ClN5O5S2 4.0 10.0 578.12 2.74 156.53 8.0 4.0 False
11209 Azvudine C9H11FN6O4 3.0 8.0 286.22 -0.95 159.36 3.0 4.0 False
11210 Zotatifin C28H29N3O5 2.0 8.0 487.56 2.78 108.07 6.0 5.0 True
11211 Sulfur dioxide O2S 0.0 2.0 64.06 -0.67 34.14 0.0 7.0 True
11212 Ethyl methoxycinnamate C12H14O3 0.0 3.0 206.24 2.27 35.53 4.0 4.0 True
11213 Vafidemstat C19H20N4O2 2.0 6.0 336.4 2.88 86.2 7.0 5.0 True
11214 Thymoquinone C10H12O2 0.0 2.0 164.2 1.67 34.14 1.0 4.0 True
11215 Tin protoporphyrin IX C34H32Cl3N4O4Sn 2.0 6.0 750.27 -1.54 137.62 8.0 5.0 False
11216 Pam2csk4 C65H126N10O12S 12.0 17.0 1271.85 7.48 385.73 63.0 4.0 False
11217 Oleic monoethanolamide C20H39NO2 2.0 2.0 325.54 5.13 49.33 17.0 4.0 False
11218 PF-07304814 C24H33N4O9P 6.0 7.0 552.52 1.01 196.15 13.0 4.0 False
11219 Ethyl piperidinoacetylaminobenzoate C16H22N2O3 1.0 4.0 290.36 2.29 58.64 5.0 4.0 True
11220 Potassium phosphate, dibasic, trihydrate H7K2O7P 1.0 3.0 228.22 -10.66 177.92 0.0 5.0 False
11221 Benzoyloxymethylthiamine C20H24N4O4S 2.0 8.0 416.5 2.49 118.64 10.0 4.0 False
11222 Furvina C6H3Br2NO3 0.0 3.0 296.9 3.01 56.28 2.0 4.0 True
11223 Zirconium dioxide O2Zr 0.0 2.0 123.22 -0.24 34.14 0.0 7.0 True
11224 Metadoxine C13H18N2O6 5.0 6.0 298.3 -0.57 139.98 3.0 4.0 True
11225 Ethyl nitrite C2H5NO2 0.0 3.0 75.07 0.7 38.66 2.0 5.0 True
11226 Tetramisole C11H12N2S 0.0 3.0 204.3 2.15 15.6 1.0 5.0 True
11227 Furaltadone C13H16N4O6 0.0 8.0 324.29 0.67 110.65 5.0 4.0 True
11228 Afimetoran C26H32N6O 2.0 5.0 444.58 4.28 92.31 5.0 5.0 True
11229 Potassium sodium hydrogen citrate C12H12K3Na3O15 2.0 14.0 582.48 -29.31 312.74 10.0 5.0 False
11230 Molybdate Mo-99 MoO4 0.0 4.0 162.9 -2.62 80.26 0.0 4.0 True
11231 N-Alkyl dimethyl benzyl ammonium chloride (C12-C18) C23H42ClN 0.0 0.0 368.05 3.97 0.0 15.0 5.0 False
11232 Lithium chloride ClLi 0.0 0.0 42.39 0.31 0.0 0.0 12.0 True
11233 Sodium perchlorate ClNaO4 0.0 4.0 122.44 -7.75 92.24 0.0 4.0 True
11234 Magnesium aspartate hydrochloride C4H6ClMgNO4 1.0 5.0 191.85 -3.76 106.28 3.0 5.0 True
11235 Methopterin C20H21N7O6 5.0 9.0 455.43 -0.02 204.49 9.0 4.0 False
11236 Lactobionic acid C12H22O12 9.0 11.0 358.3 -5.67 217.6 8.0 5.0 False
11237 Dectaflur C18H38FN 1.0 1.0 287.51 6.14 26.02 15.0 5.0 False
11238 Amidephrine C10H16N2O3S 3.0 4.0 244.32 0.31 78.43 5.0 4.0 True
11239 Thallous chloride Tl-201 ClTl 0.0 0.0 236.42 0.31 0.0 0.0 12.0 True
11240 Prasterone enantate C26H40O3 0.0 3.0 400.6 6.4 43.37 6.0 4.0 False
11241 Melphalan flufenamide C24H30Cl2FN3O3 2.0 5.0 498.43 3.27 84.66 13.0 4.0 False
11242 Fosdenopterin C10H14N5O8P 7.0 11.0 363.22 -2.52 201.28 0.0 4.0 False
11243 Serdexmethylphenidate C25H29N3O8 2.0 8.0 499.52 -0.28 149.18 9.0 4.0 False
11244 1,3-Bis((1-methylethyl)amino)propan-2-ol C9H22N2O 3.0 3.0 174.29 0.34 44.29 6.0 5.0 True
11245 Caprylhydroxamic acid C8H17NO2 2.0 2.0 159.23 1.85 49.33 6.0 4.0 True
11246 Glyceryl laurate C15H30O4 2.0 4.0 274.4 2.8 66.76 13.0 4.0 False
11247 KW-2450 free base C28H29N5O3S 3.0 6.0 515.64 3.99 101.56 7.0 4.0 False
11248 Almonertinib C30H35N7O2 2.0 8.0 525.66 5.31 87.55 11.0 4.0 False
11249 Deucravacitinib C20H22N8O3 3.0 9.0 425.47 1.73 135.95 8.0 4.0 True
11250 Avotaciclib C13H11N7O 3.0 8.0 281.28 0.87 136.72 2.0 5.0 True
11251 Zotiraciclib C23H24N4O 1.0 5.0 372.47 4.66 50.28 0.0 5.0 True
11252 Vecabrutinib C22H24ClF4N7O2 3.0 7.0 529.93 2.65 130.47 5.0 4.0 False
11253 Izencitinib C22H26N8 3.0 7.0 402.51 3.73 105.55 6.0 5.0 True
11254 Foslevodopa C9H12NO7P 5.0 5.0 277.17 -0.18 150.31 5.0 5.0 False
11255 Reltecimod C46H72N10O15S 13.0 15.0 1037.2 -2.8 394.19 29.0 4.0 False
11256 Reproxalap C12H13ClN2O 2.0 3.0 236.7 2.7 59.14 1.0 5.0 True
11257 Tegoprazan C20H19F2N3O3 1.0 4.0 387.39 3.75 67.45 3.0 4.0 True
11258 Nirmatrelvir C23H32F3N5O4 3.0 5.0 499.53 1.1 131.4 6.0 4.0 True
11259 Runcaciguat C23H22Cl2F3NO3 2.0 2.0 488.33 6.88 66.4 8.0 4.0 False
11260 Famprofazone C24H31N3O 0.0 4.0 377.53 4.36 30.17 7.0 5.0 True
11261 Belumosudil C26H24N6O2 3.0 6.0 452.52 4.82 104.82 7.0 4.0 True
11262 Durlobactam C8H11N3O6S 2.0 5.0 277.26 -1.36 130.24 3.0 4.0 True
11263 Gavorestat C17H10F3N3O3S2 1.0 7.0 425.41 3.76 85.08 4.0 4.0 True
11264 Dextilidine C17H23NO2 0.0 3.0 273.38 2.77 29.54 4.0 4.0 True
11265 Rimtuzalcap C18H24F2N6O 1.0 7.0 378.43 2.8 68.1 4.0 5.0 True
11266 STG-001 C14H10F6N2O2 1.0 3.0 352.23 4.06 55.12 4.0 4.0 True
11267 PAT-1251 C18H17F4N3O3 2.0 5.0 399.34 2.51 88.68 4.0 4.0 True
11268 MM3122 C31H39N9O6S 7.0 9.0 665.78 -0.37 253.85 18.0 4.0 False
11269 MK-886 C27H34ClNO2S 1.0 3.0 472.09 8.01 42.23 7.0 5.0 False
11270 Bortezomib D-mannitol C25H35BN4O8 6.0 10.0 530.39 -1.13 183.36 13.0 4.0 False
11271 PXT 3003 C21H27N3O2 2.0 5.0 353.47 4.62 63.25 7.0 4.0 True
11272 TPMPA C6H12NO2P 2.0 2.0 161.14 0.76 49.33 1.0 4.0 True
11273 Ivarmacitinib C18H22N8O2S 2.0 8.0 414.5 2.2 112.16 4.0 4.0 True
11274 BAY-876 C24H16F4N6O2 2.0 6.0 496.42 4.17 126.69 5.0 4.0 True
11275 Fasentin C11H9ClF3NO2 1.0 2.0 279.64 3.28 46.17 3.0 4.0 True
11276 Lavendustin b C21H19NO5 4.0 5.0 365.39 3.71 101.23 6.0 4.0 True
11277 STF-31 C23H25N3O3S 2.0 4.0 423.54 4.11 88.16 6.0 4.0 True
11278 Tyrphostin B44 C18H16N2O3 3.0 4.0 308.34 2.88 93.35 4.0 4.0 True
11279 Tyrphostin AG 835 C18H16N2O3 3.0 4.0 308.34 3.72 96.84 4.0 5.0 True
11280 WZB-117 C20H13FO6 2.0 6.0 368.32 3.68 93.06 4.0 4.0 True
11281 3-O-Methyl-d-glucose C7H14O6 4.0 6.0 194.18 -2.72 107.22 6.0 5.0 True
11282 Cytochalasin B C29H37NO5 3.0 5.0 479.62 3.49 95.86 2.0 4.0 True
11283 Isorhamnetin C16H12O7 4.0 7.0 316.27 2.29 120.36 2.0 4.0 True
11284 Lavendustin A C21H19NO6 5.0 6.0 381.38 3.41 121.46 6.0 4.0 True
11285 Methyl 2,5-dihydroxycinnamate C10H10O4 2.0 4.0 194.19 1.28 66.76 2.0 4.0 True
11286 Morin C15H10O7 5.0 7.0 302.24 1.99 131.36 1.0 4.0 True
11287 Phlorizin C21H24O10 7.0 10.0 436.41 -0.2 177.14 7.0 4.0 False
11288 Rhamnetin C16H12O7 4.0 7.0 316.26 2.29 120.36 2.0 4.0 True
11289 Tyrphostin AG 555 C19H18N2O3 3.0 4.0 322.36 2.75 93.35 6.0 4.0 True
11290 Tyrphostin B48 C16H12N2O3 3.0 4.0 280.28 2.64 93.35 3.0 4.0 True
11291 Tyrphostin B56 C20H20N2O3 3.0 4.0 336.39 3.14 93.35 7.0 4.0 True
11292 Tyrphostin AG 879 C18H24N2OS 3.0 3.0 316.47 4.8 67.87 2.0 5.0 True
11293 Lutetium Lu-177 vipivotide tetraxetan C49H68LuN9O16 8.0 17.0 1216.07 -4.38 373.68 27.0 4.0 False
11294 S-49076 C22H22N4O4S 2.0 6.0 438.51 2.54 94.74 5.0 4.0 True
11295 AZD-5069 C18H22F2N4O5S2 3.0 8.0 476.53 1.53 124.88 10.0 4.0 False
11296 Vebreltinib C20H15F3N8 0.0 8.0 424.39 3.49 78.72 4.0 5.0 True
11297 Cepharanthine C37H38N2O6 0.0 8.0 606.72 6.87 61.86 2.0 5.0 False
11298 Itanapraced C16H11Cl2FO2 1.0 1.0 325.17 4.92 37.3 3.0 4.0 True
11299 Repotrectinib C18H18FN5O2 2.0 6.0 355.37 2.55 80.55 0.0 4.0 True
11300 Triethyl citrate C12H20O7 1.0 7.0 276.29 0.19 99.13 8.0 4.0 True
11301 MK-2206 C25H21N5O 2.0 5.0 407.48 4.24 89.07 3.0 4.0 True
11302 Abscisic Acid C15H20O4 2.0 3.0 264.32 2.25 74.6 3.0 4.0 True
11303 Paeonol C9H10O3 1.0 3.0 166.18 1.6 46.53 2.0 5.0 True
11304 Cinchonidine C19H22N2O 1.0 3.0 294.4 3.16 36.36 3.0 5.0 True
11305 Fadrozole C14H13N3 0.0 3.0 223.28 2.68 41.61 1.0 5.0 True
11306 Adenosine disphosphate C10H15N5O10P2 6.0 12.0 427.2 -1.75 232.6 6.0 4.0 False
11307 AZD-7648 C18H20N8O2 1.0 10.0 380.41 1.58 104.16 3.0 4.0 True
11308 GLPG-1837 C16H20N4O3S 3.0 5.0 348.43 2.41 110.1 3.0 4.0 True
11309 Vitexin C21H20O10 7.0 10.0 432.38 0.09 181.05 3.0 5.0 False
11310 Azasetron C17H20ClN3O3 1.0 4.0 349.82 1.52 61.88 2.0 4.0 True
11311 BLZ-945 C20H22N4O3S 3.0 7.0 398.49 3.56 96.37 5.0 4.0 True
11312 Raffinose C18H32O16 11.0 16.0 504.44 -7.57 268.68 8.0 5.0 False
11313 Tebipenem pivoxil C22H31N3O6S2 1.0 10.0 497.64 1.67 108.74 6.0 4.0 True
11314 Tolimidone C11H10N2O2 1.0 3.0 202.21 1.87 54.98 2.0 4.0 True
11315 Hippuric acid C9H9NO3 2.0 2.0 179.18 0.5 66.4 3.0 4.0 True
11316 ODM-203 C26H21F2N5O2S 1.0 6.0 505.55 5.28 81.81 6.0 4.0 False
11317 BMS-833923 C30H27N5O 3.0 5.0 473.58 6.32 78.94 7.0 4.0 False
11318 Roblitinib C25H30N8O4 2.0 9.0 506.57 1.48 143.79 8.0 4.0 False
11319 Pidnarulex C27H27N7O2S 1.0 9.0 513.63 3.23 95.73 4.0 4.0 False
11320 Olprinone C14H10N4O 1.0 4.0 250.26 1.87 73.95 1.0 4.0 True
11321 ORY-1001 C16H24N2 2.0 2.0 244.38 2.65 38.05 4.0 5.0 True
11322 Mivavotinib C17H21FN6O 3.0 6.0 344.39 1.55 97.86 3.0 4.0 True
11323 Tosufloxacin C19H15F3N4O3 2.0 6.0 404.35 2.04 101.45 3.0 4.0 True
11324 Bentamapimod C25H23N5O2S 0.0 8.0 457.56 4.15 84.16 7.0 5.0 True
11325 Remibrutinib C27H27F2N5O3 2.0 6.0 507.54 4.47 110.44 9.0 4.0 False
11326 Rhodamine B C28H31ClN2O3 1.0 3.0 479.02 2.57 56.69 7.0 5.0 True
11327 Caryophyllene C15H24 0.0 0.0 204.36 4.73 0.0 0.0 5.0 True
11328 Tyrosol C8H10O2 2.0 2.0 138.17 0.93 40.46 2.0 5.0 True
11329 Furfural C5H4O2 0.0 2.0 96.08 1.09 30.21 1.0 4.0 True
11330 Undecanoic acid C11H22O2 1.0 1.0 186.29 3.6 37.3 9.0 5.0 True
11331 Pyrrolidine C4H9N 1.0 1.0 71.12 0.37 12.03 0.0 5.0 True
11332 Naringin C27H32O14 8.0 14.0 580.54 -1.17 225.06 6.0 4.0 False
11333 Benzyl isothiocyanate C8H7NS 0.0 2.0 149.22 2.29 12.36 2.0 5.0 True
11334 Azodicarbonamide C2H4N4O2 2.0 2.0 116.08 -0.4 110.9 0.0 4.0 True
11335 Indigo C16H10N2O2 2.0 4.0 262.27 2.81 58.2 0.0 5.0 True
11336 Butylated hydroxytoluene C15H24O 1.0 1.0 220.36 4.3 20.23 0.0 5.0 True
11337 Chlorocresol C7H7ClO 1.0 1.0 142.58 2.35 20.23 0.0 5.0 True
11338 Rosmarinic acid C18H16O8 5.0 7.0 360.32 1.76 144.52 6.0 4.0 False
11339 Ethoxyquin C14H19NO 1.0 2.0 217.31 3.69 21.26 2.0 5.0 True
11340 Maltitol C12H24O11 9.0 11.0 344.31 -5.76 200.53 8.0 5.0 False
11341 Acesulfame C4H5NO4S 1.0 4.0 163.15 -0.72 72.47 0.0 4.0 True
11342 Setanaxib C21H19ClN4O2 1.0 5.0 394.86 3.4 63.03 3.0 4.0 True
11343 Isosteviol C20H30O3 1.0 2.0 318.46 4.44 54.37 1.0 5.0 True
11344 Hematoxylin C16H14O6 5.0 6.0 302.28 1.32 110.38 0.0 5.0 True
11345 HEPES C8H18N2O4S 2.0 5.0 238.31 -1.52 81.08 5.0 4.0 True
11346 L-Arabinose C5H10O5 4.0 5.0 150.13 -2.74 97.99 4.0 4.0 True
11347 CB-5083 C24H23N5O2 2.0 6.0 413.48 3.51 95.06 5.0 5.0 True
11348 GSK-2982772 C20H19N5O3 2.0 5.0 377.4 1.55 100.21 4.0 4.0 True
11349 SRA-737 C16H16F3N7O 3.0 8.0 379.35 1.91 107.78 5.0 5.0 True
11350 Ampiroxicam C20H21N3O7S 1.0 8.0 447.47 2.56 124.13 6.0 4.0 True
11351 FDL169 C27H23FN4O4 0.0 7.0 486.5 4.71 90.46 6.0 4.0 True
11352 AMG-319 C21H16FN7 2.0 6.0 385.41 4.28 92.27 4.0 5.0 True
11353 Arctigenin C21H24O6 1.0 6.0 372.42 2.99 74.22 7.0 5.0 True
11354 E-52862 C20H23N3O2 0.0 5.0 337.42 3.04 39.52 5.0 5.0 True
11355 Stevioside C38H60O18 11.0 18.0 804.88 -2.94 294.98 9.0 4.0 False
11356 JNJ-38877618 C20H12F2N6 0.0 6.0 374.35 3.87 68.86 3.0 5.0 True
11357 Isonicotinic acid C6H5NO2 1.0 2.0 123.11 0.78 50.19 1.0 4.0 True
11358 Eupatilin C18H16O7 2.0 7.0 344.32 2.9 98.36 4.0 4.0 True
11359 Tanshinone I C18H12O3 0.0 3.0 276.29 4.1 47.28 0.0 4.0 True
11360 Ibuprofen piconol C19H23NO2 0.0 3.0 297.4 4.13 39.19 6.0 4.0 True
11361 GSK-2881078 C14H13F3N2O2S 0.0 4.0 330.33 3.14 62.86 3.0 4.0 True
11362 Olanexidine C17H27Cl2N5 5.0 2.0 372.34 4.49 83.79 9.0 4.0 True
11363 Betulin C30H50O2 2.0 2.0 442.73 7.0 40.46 2.0 5.0 False
11364 ENMD-2076 free base C21H25N7 2.0 6.0 375.48 3.17 72.97 5.0 5.0 True
11365 Sinomenine C19H23NO4 1.0 5.0 329.4 2.02 59.0 2.0 4.0 True
11366 S-38093 C17H24N2O2 1.0 3.0 288.39 2.29 55.56 6.0 4.0 True
11367 INCB-054329 C19H16N4O3 1.0 6.0 348.36 2.98 85.94 2.0 4.0 True
11368 GSK-2879552 C23H28N2O2 2.0 3.0 364.49 3.74 52.57 7.0 4.0 True
11369 Raceanisodamine C17H23NO4 2.0 5.0 305.37 0.9 70.0 4.0 4.0 True
11370 NS-8593 C17H17N3 2.0 2.0 263.34 4.05 40.71 2.0 5.0 True
11371 NS13001 C17H16ClN7 1.0 7.0 353.82 3.56 73.45 3.0 5.0 True
11372 Bocidelpar C25H27F3N2O3 1.0 4.0 460.5 6.2 64.35 10.0 5.0 False
11373 Zoledronate D,L-Lysine Monohydrate C11H26N4O10P2 8.0 8.0 436.3 -2.41 273.95 9.0 5.0 False
11374 Flindokalner C16H10ClF4NO2 1.0 2.0 359.71 4.53 38.33 2.0 4.0 True
11375 TIK-301 C14H17ClN2O2 2.0 2.0 280.75 3.07 54.12 4.0 5.0 True
11376 AF-710B C20H27N3OS 1.0 3.0 357.52 3.49 39.34 3.0 4.0 True
11377 Ioflupane F-18 C18H23FINO2 0.0 3.0 430.29 3.76 29.54 5.0 4.0 True
11378 Oxaloacetic acid C4H4O5 2.0 3.0 132.07 -0.89 91.67 3.0 4.0 True
11379 S-Apomorphine C17H17NO2 2.0 3.0 267.33 2.85 43.7 0.0 5.0 True
11380 Sarsagenin C27H44O3 1.0 3.0 416.65 5.79 38.69 0.0 5.0 False
11381 Sodium dichloroacetate C2HCl2NaO2 0.0 2.0 150.92 -3.46 40.13 1.0 4.0 True
11382 Glycerol Tribenzoate C24H20O6 0.0 6.0 404.42 3.93 78.9 8.0 4.0 True
11383 ASC-JM-17 C28H32O6 0.0 6.0 464.56 5.39 71.06 12.0 4.0 False
11384 Icerguastat C8H9ClN4 3.0 2.0 196.64 1.16 74.26 2.0 4.0 True
11385 EHP-102 C23H35NO3 2.0 4.0 373.54 5.48 66.4 11.0 4.0 False
11386 20-Hydroxyecdysone C27H44O7 6.0 7.0 480.64 1.85 138.45 5.0 4.0 False
11387 F-15599 C19H21ClF2N4O 1.0 4.0 394.85 3.31 58.12 5.0 4.0 True
11388 Valiloxybate C9H17NO4 2.0 4.0 203.24 0.38 89.62 6.0 4.0 True
11389 D-157495 C21H23Cl2N5O 2.0 6.0 432.36 4.39 90.29 5.0 5.0 True
11390 TAK-418 C17H24N2O2S 2.0 4.0 320.46 2.51 50.36 6.0 5.0 True
11391 Ilepcimide C15H17NO3 0.0 3.0 259.3 2.44 38.77 2.0 5.0 True
11392 STX-107 C18H10FN3S 0.0 4.0 319.36 3.92 49.57 1.0 4.0 True
11393 ARM-210 C18H19NO3S 1.0 4.0 329.42 3.5 49.77 4.0 5.0 True
11394 CDD-0102 C8H12N4O 1.0 5.0 180.21 0.35 63.31 2.0 5.0 True
11395 Propofol Hemisuccinate C16H22O4 1.0 3.0 278.35 3.7 63.6 6.0 4.0 True
11396 Ganglioside GM1 C73H131N3O31 20.0 30.0 1546.84 -1.04 540.58 52.0 4.0 False
11397 Deulinoleate ethyl C20H36O2 0.0 2.0 310.52 6.36 26.3 15.0 4.0 False
11398 BN-82451 C18H26N2OS 2.0 4.0 318.49 4.57 59.14 2.0 5.0 True
11399 NB-124 sulfate C19H40N4O14S 12.0 16.0 580.61 -6.53 336.98 6.0 4.0 False
11400 NT 13 C18H30N4O7 5.0 7.0 414.46 -2.37 173.5 7.0 4.0 False
11401 Ezeprogind C25H44N6 2.0 5.0 428.67 3.99 50.43 13.0 5.0 False
11402 RG-2833 C20H25N3O2 3.0 3.0 339.44 3.51 84.22 8.0 4.0 True
11403 L-Acetylleucine C8H15NO3 2.0 2.0 173.21 0.62 66.4 4.0 5.0 True
11404 N-T-Butylhydroxylamine C4H11NO 2.0 2.0 89.14 0.76 32.26 0.0 5.0 True
11405 Leupeptin C20H38N6O4 6.0 5.0 426.56 0.02 166.27 14.0 4.0 False
11406 Danavorexton C21H32N2O5S 1.0 5.0 424.56 2.88 84.94 6.0 4.0 True
11407 Copper(II) dithiosemicarbazone C8H14CuN6S2 2.0 6.0 321.92 -0.02 73.5 3.0 5.0 True
11408 PBT-434 C12H13Cl2N3O2 2.0 5.0 302.16 2.06 67.15 3.0 4.0 True
11409 Phosphopantothenic acid C9H18NO8P 5.0 5.0 299.22 -0.93 153.39 8.0 4.0 False
11410 Enadoline C24H32N2O3 0.0 4.0 396.53 4.0 45.92 4.0 4.0 True
11411 SRX-246 C42H49N5O5 1.0 6.0 703.88 5.59 102.5 11.0 4.0 False
11412 Soticlestat C23H23N3O2 1.0 4.0 373.46 3.35 66.32 4.0 4.0 True
11413 NP-51 C14H22N4O2 3.0 5.0 278.36 0.77 81.47 6.0 4.0 True
11414 MRK-003 C25H31F6N3O2S 1.0 3.0 551.6 4.55 52.65 4.0 4.0 False
11415 MK-4541 C22H31F3N2O3 1.0 3.0 428.5 4.49 62.13 2.0 4.0 True
11416 AZD-5153 C25H33N7O3 0.0 9.0 479.59 2.06 88.33 7.0 4.0 True
11417 PBR-06 F-18 C23H22FNO4 0.0 4.0 394.43 5.0 48.0 8.0 4.0 True
11418 JQ1 C23H25ClN4O2S 0.0 7.0 457.0 5.53 69.37 3.0 4.0 False
11419 Arachidonyltrifluoromethane C21H31F3O 0.0 1.0 356.47 7.26 17.07 14.0 4.0 False
11420 ABT-737 C42H45ClN6O5S2 2.0 10.0 813.45 7.88 128.13 16.0 4.0 False
11421 Chelerythrine C21H18NO4 0.0 4.0 348.38 3.72 40.8 2.0 5.0 True
11422 Diphenyleneiodonium C12H8I 0.0 0.0 279.1 -0.2 0.0 0.0 5.0 True
11423 Ellipticine C17H14N2 1.0 1.0 246.31 4.49 28.68 0.0 5.0 True
11424 GBR-12783 C28H32N2O 0.0 3.0 412.58 5.12 15.71 9.0 5.0 False
11425 GBR-12879 C28H30F2N2O 0.0 3.0 448.56 5.4 15.71 9.0 5.0 False
11426 Go-6976 C24H18N4O 1.0 4.0 378.44 4.6 62.75 2.0 4.0 True
11427 GSK-269962A C29H30N8O5 2.0 12.0 570.61 3.84 155.68 10.0 4.0 False
11428 Homidium C21H20N3 2.0 2.0 314.41 4.13 55.92 2.0 5.0 True
11429 Indatraline C16H15Cl2N 1.0 1.0 292.21 4.79 12.03 2.0 5.0 True
11430 JTC-801 free base C26H25N3O2 2.0 4.0 411.51 5.52 77.24 6.0 4.0 False
11431 Dacinostat C22H25N3O3 4.0 4.0 379.46 2.72 88.59 9.0 4.0 True
11432 LY-2183240 C17H17N5O 0.0 5.0 307.36 2.46 63.91 3.0 4.0 True
11433 N-oleoyldopamine C26H43NO3 3.0 3.0 417.63 6.79 69.56 18.0 4.0 False
11434 NNC-55-0396 free base C30H38FN3O2 1.0 4.0 491.65 6.03 58.22 10.0 4.0 False
11435 NSC-663284 C15H16ClN3O3 1.0 6.0 321.76 0.83 71.53 4.0 4.0 True
11436 Nutlin-3 C30H30Cl2N4O4 1.0 5.0 581.5 5.89 83.47 6.0 4.0 False
11437 PD-169316 C20H13FN4O2 1.0 4.0 360.35 4.85 84.71 4.0 4.0 True
11438 PD-173952 C24H21Cl2N5O2 1.0 6.0 482.37 4.3 75.51 3.0 4.0 True
11439 PD-98059 C16H13NO3 1.0 4.0 267.28 3.05 65.46 2.0 4.0 True
11440 PHA-767491 C12H11N3O 2.0 2.0 213.24 1.94 61.27 1.0 5.0 True
11441 Phenylmercuric acetate C8H8HgO2 0.0 2.0 336.74 0.87 26.3 2.0 4.0 True
11442 Phorbol 12-myristate 13-acetate diester C36H56O8 3.0 8.0 616.84 5.75 130.36 15.0 4.0 False
11443 PI-103 C19H16N4O3 1.0 7.0 348.36 2.98 84.51 2.0 5.0 True
11444 PIK-75 C16H14BrN5O4S 0.0 7.0 452.29 2.97 110.18 5.0 4.0 True
11445 Plumbagin C11H8O3 1.0 3.0 188.18 1.72 54.37 0.0 4.0 True
11446 Pristimerin C30H40O4 1.0 4.0 464.65 6.79 63.6 1.0 4.0 False
11447 RS-39604 C26H36ClN3O6S 2.0 8.0 554.11 3.74 120.19 13.0 4.0 False
11448 SB-218078 C24H15N3O3 1.0 5.0 393.4 4.61 65.26 0.0 4.0 True
11449 SB 224289 C32H32N4O3 0.0 6.0 520.63 5.58 71.7 3.0 4.0 False
11450 Scriptaid C18H18N2O4 2.0 4.0 326.35 2.5 86.71 6.0 4.0 True
11451 SKF-96365 free base C22H26N2O3 0.0 5.0 366.46 4.29 45.51 10.0 5.0 False
11452 SNX-2112 C23H27F3N4O3 3.0 6.0 464.49 3.86 110.24 4.0 4.0 True
11453 Spiperone C23H26FN3O2 1.0 4.0 395.48 3.22 52.65 6.0 4.0 True
11454 SRT-1720 C25H23N7OS 2.0 8.0 469.57 3.66 87.45 5.0 5.0 True
11455 TPCA-1 C12H10FN3O2S 3.0 3.0 279.3 2.14 98.21 3.0 4.0 True
11456 TW-37 C33H35NO6S 4.0 6.0 573.71 6.9 123.93 7.0 4.0 False
11457 U-0126 C18H16N6S2 4.0 8.0 380.5 3.12 151.66 5.0 5.0 False
11458 VEGFR 2 Kinase inhibitor I C18H18N2O3 2.0 3.0 310.35 3.3 71.19 3.0 4.0 True
11459 Sepantronium C20H19N4O3 0.0 6.0 363.4 1.34 77.96 5.0 4.0 True
11460 ZK-93423 C23H22N2O4 1.0 5.0 390.44 4.62 73.44 7.0 4.0 True
11461 ZM-39923 C23H25NO 0.0 2.0 331.46 5.32 20.31 7.0 4.0 False
11462 Simpinicline C10H13N3 1.0 3.0 175.24 1.1 37.81 2.0 5.0 True
11463 D-Borneol C10H18O 1.0 1.0 154.25 2.19 20.23 0.0 5.0 True
11464 Vocacapsaicin C26H41N3O4 2.0 5.0 459.63 4.66 79.9 12.0 4.0 False
11465 Amiselimod C19H30F3NO3 3.0 4.0 377.45 3.67 75.71 12.0 5.0 False
11466 AZD-1940 C20H29F2N3O2S 1.0 4.0 413.53 4.92 63.99 5.0 4.0 True
11467 AZD2066 C19H16ClN5O2 0.0 7.0 381.82 4.33 78.86 5.0 5.0 True
11468 GDC-0134 C19H20F4N6O2 1.0 8.0 440.4 2.55 89.63 5.0 5.0 True
11469 Linzagolix C22H15F3N2O7S 2.0 8.0 508.43 3.45 119.85 7.0 4.0 False
11470 Gadopiclenol C35H54GdN7O15 9.0 19.0 970.1 -8.89 351.68 24.0 4.0 False
11471 MK-7288 C22H31N3O4 0.0 6.0 401.51 2.59 71.97 5.0 4.0 True
11472 UCB7362 C25H26ClN5O3 3.0 5.0 479.97 4.0 118.31 4.0 4.0 True
11473 Vorasidenib C14H13ClF6N6 2.0 6.0 414.74 4.31 75.62 5.0 5.0 True
11474 SY-5609 C23H26F3N6OP 3.0 6.0 490.47 4.71 106.49 4.0 5.0 True
11475 NEO-212 C17H20N6O4 1.0 9.0 372.39 0.99 120.48 4.0 4.0 True
11476 SC 41930 C28H36O7 1.0 6.0 484.59 5.43 91.29 13.0 5.0 False
11477 Ioflubenzamide I-131 C21H25FIN3O3 2.0 4.0 517.35 3.76 70.67 9.0 4.0 False
11478 Solasonine C45H73NO16 10.0 17.0 884.07 -0.21 258.71 8.0 5.0 False
11479 BG-P400-TAT C39H48I4N6O11 4.0 14.0 1284.46 5.86 212.98 31.0 4.0 False
11480 Venadaparib C23H23FN4O2 2.0 4.0 406.46 2.48 78.09 6.0 4.0 True
11481 SYD-003 C19H18FN3O4 3.0 7.0 371.37 1.56 110.6 7.0 4.0 True
11482 (1-Hydroxy-2-oxopiperidin-3-yl)phosphonic acid C5H10NO5P 3.0 3.0 195.11 -0.46 98.07 1.0 5.0 True
11483 Tegavivint C28H36N4O6S2 2.0 8.0 588.75 3.79 139.94 4.0 4.0 False
11484 Folitixorin C20H23N7O6 6.0 9.0 457.45 -0.52 193.98 7.0 4.0 False
11485 CT-179 C17H22Cl2N6O 3.0 5.0 397.31 4.1 82.18 7.0 4.0 True
11486 AB-8939 C22H24N4O3 2.0 5.0 392.46 4.46 79.63 7.0 5.0 True
11487 Seclidemstat C20H23ClN4O4S 2.0 6.0 450.95 2.14 102.31 5.0 4.0 True
11488 Ivaltinostat C24H36N3O8P 6.0 6.0 525.54 2.35 168.66 13.0 4.0 False
11489 Imifoplatin C6H16N2O7P2Pt 4.0 7.0 485.23 -1.86 181.99 2.0 4.0 False
11490 IM-156 free base C13H16F3N5O 4.0 3.0 315.3 2.55 84.23 2.0 4.0 True
11491 Iopofosine I-124 C29H53INO4P 0.0 4.0 634.63 8.28 58.59 24.0 4.0 False
11492 M-(18F)-fluorobenzylguanidine C8H10FN3 3.0 1.0 166.19 0.81 61.9 2.0 4.0 True
11493 Pelabresib anhydrous C20H16ClN3O2 1.0 4.0 365.82 4.07 81.48 3.0 5.0 True
11494 JAB-3068 C22H26F2N6O2S 2.0 8.0 476.55 2.61 110.6 3.0 4.0 True
11495 Methyl bacteriopurpurinimide C42H55N5O5 2.0 7.0 709.93 9.34 130.27 12.0 4.0 False
11496 Bromopyruvate C3H3BrO3 1.0 2.0 166.96 0.03 54.37 2.0 4.0 True
11497 MPT-0L055 C23H16ClN3O3 2.0 5.0 417.85 3.95 88.16 5.0 4.0 True
11498 4-Iodophenylalanine I-131 C9H10INO2 2.0 2.0 295.09 1.25 63.32 3.0 5.0 True
11499 4-(2-(3-Propyl-(1,2,4)oxadiazol-5-yl)-vinyl)-benzene-1,2-diol C13H14N2O3 2.0 5.0 246.27 2.6 79.38 4.0 5.0 True
11500 MB07133 C17H21N4O8P 3.0 12.0 440.35 0.14 168.25 5.0 4.0 False
11501 JNJ-28312141 C26H32N6O2 2.0 5.0 460.58 3.76 105.12 6.0 4.0 True
11502 Vodobatinib C27H20ClN3O2 2.0 3.0 453.93 4.98 71.09 2.0 3.0 True
11503 LPT-99 C31H32Cl2N4O4S 2.0 5.0 627.59 5.12 94.74 12.0 4.0 False
11504 APTO-253 C22H14FN5 2.0 3.0 367.39 5.26 70.25 1.0 5.0 False
11505 Abequolixron C34H33ClF3NO3 1.0 3.0 596.09 8.48 49.77 13.0 5.0 False
11506 Methionine C-11 C5H11NO2S 2.0 3.0 148.22 0.15 63.32 4.0 5.0 True
11507 TH-9402 free base C21H14Br2N2O3 2.0 5.0 502.16 5.58 89.31 2.0 3.0 False
11508 Berubicin C34H35NO11 5.0 12.0 633.65 2.23 195.07 8.0 4.0 False
11509 Ukrain cation C66H72N6O15PS 6.0 16.0 1252.37 6.56 207.54 12.0 4.0 False
11510 5,6-dihydro-5-azacytidine C8H14N4O5 5.0 7.0 246.22 -3.28 140.64 2.0 4.0 False
11511 DRF-1042 C22H20N2O6 2.0 8.0 408.41 1.59 110.88 4.0 4.0 True
11512 BPR-0L075 C19H19NO5 1.0 5.0 341.36 3.43 69.78 6.0 4.0 True
11513 Satoreotide trizoxetan C73H95ClN18O21S2 20.0 24.0 1660.26 -3.07 606.41 31.0 4.0 False
11514 Denfivontinib C25H25BrN6O2 3.0 7.0 521.42 5.12 95.17 6.0 4.0 False
11515 Edotreotide yttrium Y-90 C65H89N14O18S2Y 14.0 25.0 1508.55 -7.47 488.88 26.0 4.0 False
11516 99mTc-HYNIC (Tyr3)-octreotide C61H81ClN15O17S2Tc 17.0 25.0 1494.9 -9.09 543.62 27.0 4.0 False
11517 Senaparib C24H20F2N6O3 1.0 7.0 478.46 1.77 104.19 4.0 4.0 True
11518 Tapotoclax C33H41ClN2O5S 1.0 6.0 613.22 5.9 84.94 1.0 4.0 False
11519 TPI-287 C46H63NO15 3.0 15.0 870.0 4.87 211.68 11.0 4.0 False
11520 WSD-0922 C23H21F3N4O2 1.0 6.0 442.44 4.22 59.51 5.0 4.0 True
11521 Ziftomenib C33H42F3N9O2S2 2.0 11.0 717.89 5.01 122.42 10.0 4.0 False
11522 Diaziquone C16H20N4O6 2.0 8.0 364.36 -0.32 116.82 6.0 4.0 True
11523 KX-2361 C24H24FN3O2 1.0 4.0 405.47 3.58 54.46 6.0 4.0 True
11524 Altiratinib C26H21F3N4O4 3.0 5.0 510.47 5.0 109.42 8.0 4.0 False
11525 WP-1122 C10H16O7 2.0 7.0 248.23 -1.21 110.13 7.0 5.0 True
11526 Ribavirin elaidate C26H44N4O6 3.0 9.0 508.66 3.58 149.79 19.0 4.0 False
11527 AMG-900 C28H21N7OS 2.0 9.0 503.59 6.64 111.73 6.0 5.0 False
11528 ATM-3507 C37H46FN5O2 0.0 6.0 611.81 5.83 44.19 10.0 4.0 False
11529 AAG-1 C16H17N3O2 0.0 5.0 283.33 3.62 51.39 3.0 5.0 True
11530 PF-4136309 C29H31F3N6O3 3.0 7.0 568.6 3.31 120.34 7.0 4.0 False
11531 Apomorphine palmitate C49H77NO4 0.0 5.0 744.16 14.21 55.84 30.0 4.0 False
11532 Redaporfin C48H38F8N8O8S4 6.0 10.0 1135.13 7.3 242.04 12.0 4.0 False
11533 Paclitaxel ceribate C51H57NO18 5.0 18.0 972.01 3.25 277.05 14.0 4.0 False
11534 Aspacytarabine C13H18N4O8 6.0 10.0 358.31 -3.4 197.23 6.0 4.0 False
11535 Bomedemstat C28H34FN7O2 2.0 7.0 519.63 2.2 95.39 10.0 4.0 False
11536 Linperlisib C28H37FN6O5S 2.0 10.0 588.71 3.03 130.01 8.0 4.0 False
11537 PHI-101 C19H19FN4O2S 4.0 4.0 386.45 2.26 96.25 3.0 3.0 True
11538 Avicin D C98H155NO46 25.0 46.0 2083.28 -5.92 731.97 35.0 4.0 False
11539 Bisantrene C22H22N8 4.0 8.0 398.47 1.76 97.56 4.0 5.0 True
11540 Etoposide toniribate C36H42O17 2.0 17.0 746.72 2.3 194.59 8.0 4.0 False
11541 JS-K C13H16N6O8 0.0 9.0 384.31 1.45 166.72 6.0 4.0 False
11542 Minnelide free acid C21H27O10P 2.0 8.0 470.41 1.19 139.88 5.0 5.0 True
11543 Flubrobenguane F18 C11H15BrFN3O 3.0 2.0 303.17 2.17 71.13 6.0 4.0 True
11544 Caflanone C21H20O6 3.0 6.0 368.39 4.09 100.13 4.0 4.0 True
11545 TRX-E-002-1 C24H24O6 3.0 6.0 408.45 4.44 88.38 4.0 5.0 True
11546 Cirtuvivint C24H25N7O 1.0 7.0 427.51 3.03 79.18 4.0 4.0 True
11547 Ceclazepide C30H32N6O5 3.0 8.0 556.62 3.61 142.09 9.0 4.0 False
11548 Granaticin B C28H30O12 4.0 12.0 558.54 1.2 178.28 2.0 4.0 False
11549 CBP-501 C86H122F5N29O17 32.0 22.0 1929.1 -4.6 809.33 58.0 4.0 False
11550 Lutetium Lu177 Edotreotide C65H89LuN14O18S2 14.0 25.0 1595.58 -7.47 488.88 26.0 4.0 False
11551 Chrysoeriol C16H12O6 3.0 6.0 300.27 2.59 100.13 2.0 4.0 True
11552 Enitociclib C19H18F2N4O2S 2.0 6.0 404.44 4.35 87.96 6.0 4.0 True
11553 Disufenton C11H15NO7S2 2.0 5.0 337.38 0.91 134.81 3.0 4.0 True
11554 p-Toluenesulfonamide C7H9NO2S 1.0 2.0 171.22 0.64 60.16 1.0 4.0 True
11555 Tyroserleutide C18H27N3O6 6.0 6.0 381.43 -0.65 161.98 10.0 4.0 False
11556 Doranidazole C8H13N3O6 3.0 8.0 247.21 -1.52 130.88 7.0 5.0 True
11557 Metavert C16H14N4O4 3.0 7.0 326.31 2.61 109.51 5.0 4.0 True
11558 Laurocapram C18H35NO 0.0 1.0 281.48 5.31 20.31 11.0 5.0 False
11559 Minnelide C21H25Na2O10P 0.0 10.0 514.38 -6.06 145.54 5.0 5.0 False
11560 Dotamtate Pb-212 C65H91N17O16PbS2 18.0 23.0 1642.67 2.49 551.38 26.0 5.0 False
11561 Trimethyltetradecylammonium C17H38N 0.0 0.0 256.5 5.39 0.0 13.0 5.0 False
11562 WT-1 A1 C55H74N10O13S 11.0 14.0 1115.32 0.12 362.09 28.0 4.0 False
11563 (-)-Gossypol C30H30O8 6.0 8.0 518.56 6.38 155.52 5.0 5.0 False
11564 FN-1501 C22H25N9O 4.0 7.0 431.5 2.42 117.86 6.0 4.0 True
11565 Tinengotinib C20H19ClN6O 2.0 6.0 394.87 3.83 78.43 2.0 5.0 True
11566 Lipotecan C39H30N8O15 1.0 19.0 850.71 4.87 305.11 11.0 4.0 False
11567 Xenon Xe-129 Xe 0.0 0.0 128.9 0.0 0.0 0.0 13.0 True
11568 α-Methylacetylfentanyl C22H28N2O 0.0 2.0 336.48 4.14 23.55 5.0 5.0 True
11569 α-Methylfentanyl C23H30N2O 0.0 2.0 350.51 4.53 23.55 6.0 4.0 True
11570 2-deoxy-2-fluoro-β-D-galactose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
11571 2',3'-O-{4-[Hydroxy(oxido)-λ5-azanylidene]-2,6-dinitro-2,5-cyclohexadiene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate) C16H17N8O19P3 6.0 20.0 718.27 -1.2 389.71 10.0 4.0 False
11572 (4R)-limonene 1α,2α-epoxide C10H16O 0.0 1.0 152.24 2.52 12.53 1.0 5.0 True
11573 {[2-Amino-4-oxo-6,7-di(sulfanyl-κS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)sulfanylmolybdenum C10H13MoN5O8PS3 7.0 12.0 554.36 0.14 205.96 3.0 4.0 False
11574 N-[1,3-Di(4-morpholinyl)-2-propanyl]-3-(α-D-galactopyranosyloxy)-5-nitrobenzamide C24H36N4O11 5.0 13.0 556.57 -2.46 196.56 10.0 4.0 False
11575 2-deoxy-2-fluoro-α-D-mannose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
11576 2-deoxy-2-fluoro-α-D-glucose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
11577 Nα-[(2S)-2-{[(S)-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide C39H43N4O6P 5.0 5.0 694.77 6.09 163.61 17.0 4.0 False
11578 2-deoxy-2-fluoro-β-D-mannose C6H11FO5 4.0 5.0 182.15 -2.24 90.15 1.0 5.0 True
11579 4-O-{4,6-O-[(1S)-1-Carboxyethylidene]-β-D-mannopyranosyl}-D-glucopyranuronic acid C15H22O14 7.0 12.0 426.33 -4.44 221.9 4.0 5.0 False
11580 (2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone C16H21ClN2O3 2.0 3.0 324.81 1.44 75.27 8.0 4.0 True
11581 β-Hydroxythiofentanyl C20H26N2O2S 1.0 4.0 358.51 3.69 43.78 6.0 4.0 True
11582 β-Methylfentanyl C23H30N2O 0.0 2.0 350.51 4.7 23.55 6.0 4.0 True
11583 5,7,2′-trihydroxy-6,8-dimethoxyflavone C17H14O7 3.0 7.0 330.29 2.59 109.36 3.0 4.0 True