0 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,0,0|1,1,1]=3 1 B5R0.5 CC(C)[C@H](C)N AC5874 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.5 C[C@H](N)C(F)F AT11795 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.5 C[C@H](N)C(F)F AT11796 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.5 C[C@H](N)C(F)F AT11797 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [0,0,0,0,0,0|1,1,0]=2 6 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,0,0|2,1,1]=4 7 B4R0.1 C#C[C@H](C)N D86216 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 C[C@H](N)C#N 96734 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|1,1,0]=3 10 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,1,0,0,0,0|1,1,0]=3 11 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,1,0,0,0,0|1,1,0]=3 12 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|2,0,0]=3 13 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,1,0,0,0,0|2,0,0]=3 14 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,1,0,0,0,0|2,0,0]=3 15 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,1,0,0,0,0|2,0,0]=3 16 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|2,0,0]=3 17 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|1,1,1]=4 18 B6R0.3 N[C@@H](CO)C(F)F 92934 [0,1,0,0,0,0|3,0,0]=4 19 B6R0.3 N[C@@H](CO)C(F)F 92936 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.3 N[C@@H](CO)C(F)F C93218 [0,1,0,0,0,0|3,0,0]=4 21 B6R0.3 N[C@@H](CO)C(F)F C93220 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.3 OC[C@H](O)C(F)F AT21961 [0,1,0,0,0,0|2,1,0]=4 23 B6R0.7 C[C@H](Cl)C(C)(C)O D86388 [0,1,0,0,0,0|1,1,0]=3 24 B6R0.7 C[C@H](N)C(C)(F)F AT12480 [0,1,0,0,0,0|2,0,0]=3 25 B6R1.4 CC1CCC1N AT10478 [0,0,0,1,0,0|2,0,0]=3 26 B6R1.4 CC1CCC1O AC8042 [0,0,0,1,0,0|1,1,0]=3 27 B6R1.4 CC1CNC1C E72893 [0,0,0,1,0,0|2,0,0]=3 28 B6R1.4 C[C@@H]1NC[C@@H]1F AT24718 [0,0,0,1,0,0|2,0,0]=3 29 B6R1.4 C[C@@H]1NC[C@@H]1F AT24722 [0,0,0,1,0,0|2,0,0]=3 30 B6R1.4 C[C@H]1NC[C@@H]1F AT24723 [0,0,0,1,0,0|2,0,0]=3 31 B6R1.4 C[C@H]1NC[C@@H]1F D79132 [0,0,0,1,0,0|2,0,0]=3 32 B6R1.4 N[C@@H]1CC[C@@H]1O P20950 [0,0,0,1,0,0|1,1,0]=3 33 B6R1.4 N[C@@H]1CC[C@@H]1O P20953 [0,0,0,1,0,0|1,1,0]=3 34 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|1,1,1]=4 35 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|0,2,1]=4 36 B6R1.9 CC1(C)C[C@@H]1O P19509 [0,0,0,1,0,0|1,1,0]=3 37 B6R1.9 O[C@H]1CC1(F)F F17971 [0,0,0,1,0,0|2,1,0]=4 38 B6R1.11 CC(C)[C@@H]1CO1 AT11291 [0,0,0,1,0,0|1,1,0]=3 39 B6R1.11 CC(C)[C@@H]1CO1 AT11292 [0,0,0,1,0,0|1,1,0]=3 40 B6R0.2 CC(N)CC(C)O AT23544 [0,0,0,0,0,1|1,1,0]=3 41 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,0,0,0,0,1|3,0,0]=4 42 B3R0.1 N[13CH2][13CH2]N D98346 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.1 [2H]CCI D99684 [2,0,0,0,0,0|2,0,0]=4 44 B3R0.1 [2H]CCO D98012 [2,0,0,0,0,0|1,1,0]=4 45 B5R0.1 BrCCC(Br)Br AT23421 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.1 CNC[C@H](C)O C77457 [1,1,0,0,0,0|0,1,0]=3 47 B5R0.1 C[C@H](F)CCN D76461 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.1 C[C@H](N)CCF AT11794 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.1 C[C@H](O)CCN D77178 [1,1,0,0,0,0|0,1,0]=3 50 B5R0.1 C[S@](=O)CCN AT24515 [1,1,0,0,0,0|1,1,0]=4 51 B5R0.1 FC(F)CCBr AT23420 [1,1,0,0,0,0|2,0,0]=4 52 B5R0.3 CC[C@H](F)CN D76437 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.3 CC[C@H](N)CF AC5314 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.3 CC[C@H](O)CN D72871 [1,1,0,0,0,0|0,1,0]=3 55 B5R0.3 C[C@@H](CN)CO 70250 [1,1,0,0,0,0|1,1,0]=4 56 B5R0.3 NC[C@H](F)CO AT21905 [1,1,0,0,0,0|1,1,0]=4 57 B5R0.3 NC[C@H](N)CO D75091 [1,1,0,0,0,0|1,1,0]=4 58 B5R0.3 NC[C@H](N)CO D75092 [1,1,0,0,0,0|1,1,0]=4 59 B5R0.3 N[C@@H](CO)CF D75094 [1,1,0,0,0,0|1,1,0]=4 60 B5R0.3 OC[C@H](O)CF AT22386 [1,1,0,0,0,0|0,2,0]=4 61 B5R0.4 CC(C)(F)CN F53132 [1,1,0,0,0,0|2,0,0]=4 62 B5R0.4 [2H]C([2H])(Cl)CC D98751 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.2 CC(C)C[C@H](N)CF AC4927 [0,1,0,0,0,1|2,0,0]=4 64 B7R0.14 CC(C)(O)[C@@H](F)CN AT19907 [0,2,0,0,0,0|1,1,0]=4 65 B7R0.17 [H+]C(C)(C)C(C)(C)O AC8711 [0,2,0,0,0,0|1,1,0]=4 66 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,0]=3 67 B5R1.2 SC1CCC1 AT12396 [1,0,0,1,0,0|0,0,0]=2 68 B5R1.2 [18F]C1CNC1 AT24717 [1,0,0,1,0,0|2,0,0]=4 69 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,0]=3 70 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,0]=3 71 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,0]=3 72 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,0]=3 73 B5R1.4 FC1CC1Br CS2874 [1,0,0,1,0,0|2,0,0]=4 74 B5R1.4 NC1CC1F P19355 [1,0,0,1,0,0|2,0,0]=4 75 B5R1.4 NC1CC1N AC7084 [1,0,0,1,0,0|2,0,0]=4 76 B5R1.4 NC1CC1O 92033 [1,0,0,1,0,0|1,1,0]=4 77 B5R1.4 N[C@H]1C[C@@H]1N AC9805 [1,0,0,1,0,0|2,0,0]=4 78 B5R1.4 N[C@H]1C[C@H]1N AT11451 [1,0,0,1,0,0|2,0,0]=4 79 B5R1.5 CC1(Br)CC1 P15914 [1,0,0,1,0,0|1,0,0]=3 80 B5R1.5 NC1(O)CC1 92035 [1,0,0,1,0,0|1,1,0]=4 81 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13012 [0,0,0,1,0,1|1,1,0]=4 82 B7R1.2 C[C@H]1CC[C@H](C)N1 32834 [0,0,0,1,0,1|2,0,0]=4 83 B7R1.2 C[C@H]1C[C@@H](C)CN1 87739 [0,0,0,1,0,1|2,0,0]=4 84 B7R1.2 C[C@H]1C[C@@H](C)CN1 87744 [0,0,0,1,0,1|2,0,0]=4 85 B7R1.2 C[C@H]1C[C@H](O)CN1 F13847 [0,0,0,1,0,1|1,1,0]=4 86 B7R1.2 NC1CCC(F)C1 E72865 [0,0,0,1,0,1|2,0,0]=4 87 B7R1.2 N[C@@H]1CC[C@H](F)C1 W15419 [0,0,0,1,0,1|2,0,0]=4 88 B7R1.2 N[C@@H]1CC[C@H](F)C1 W19686 [0,0,0,1,0,1|2,0,0]=4 89 B7R1.2 N[C@H]1CC[C@H](F)C1 73245 [0,0,0,1,0,1|2,0,0]=4 90 B7R1.16 CC1(F)CC(N)C1 P14355 [0,0,0,1,0,1|2,0,0]=4 91 B7R1.16 CC1(O)CC(O)C1 AT22536 [0,0,0,1,0,1|0,2,0]=4 92 B7R1.16 C[C@H]1CC(C)(C)N1 D86024 [0,0,0,1,0,1|2,0,0]=4 93 B7R1.16 C[C@]1(O)C[C@H](N)C1 P13186 [0,0,0,1,0,1|1,1,0]=4 94 B7R1.4 CC1CNCC1N AT23640 [0,1,0,1,0,0|2,0,0]=4 95 B7R1.4 CC1NCCC1O 94946 [0,1,0,1,0,0|1,1,0]=4 96 B7R1.4 CC1NCCC1O AT22499 [0,1,0,1,0,0|1,1,0]=4 97 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [0,1,0,1,0,0|0,2,0]=4 98 B7R1.4 C[C@@H]1NCC[C@@H]1O AT22514 [0,1,0,1,0,0|1,1,0]=4 99 B7R1.4 C[C@@H]1NCC[C@@H]1O C90248 [0,1,0,1,0,0|1,1,0]=4 100 B7R1.4 C[C@H]1CNC[C@@H]1N AT23637 [0,1,0,1,0,0|2,0,0]=4 101 B7R1.4 C[C@H]1CNC[C@@H]1N AT23638 [0,1,0,1,0,0|2,0,0]=4 102 B7R1.4 C[C@H]1CNC[C@@H]1N AT23639 [0,1,0,1,0,0|2,0,0]=4 103 B7R1.4 C[C@H]1CNC[C@@H]1O P12669 [0,1,0,1,0,0|1,1,0]=4 104 B7R1.4 C[C@H]1COC[C@@H]1N D72913 [0,1,0,1,0,0|1,1,0]=4 105 B7R1.4 C[C@H]1NCC[C@@H]1O AT23994 [0,1,0,1,0,0|1,1,0]=4 106 B7R1.4 NC1COCC1F E72312 [0,1,0,1,0,0|2,0,0]=4 107 B7R1.4 N[C@@H]1CNC[C@@H]1F D75765 [0,1,0,1,0,0|2,0,0]=4 108 B7R1.4 N[C@@H]1COC[C@@H]1F D72819 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.4 N[C@@H]1CSC[C@@H]1O D72825 [0,1,0,1,0,0|1,1,0]=4 110 B7R1.4 N[C@H]1CCC[C@H]1N F16268 [0,1,0,1,0,0|2,0,0]=4 111 B7R1.4 N[C@H]1COC[C@@H]1O AT26726 [0,1,0,1,0,0|1,1,0]=4 112 B7R1.4 N[C@H]1CSC[C@@H]1O D72826 [0,1,0,1,0,0|1,1,0]=4 113 B7R1.8 COC1CCC1N AT20027 [0,1,0,1,0,0|1,1,0]=4 114 B7R1.8 CO[C@H]1CC[C@@H]1N AT20051 [0,1,0,1,0,0|1,1,0]=4 115 B7R1.8 CO[C@H]1CC[C@@H]1N AT20055 [0,1,0,1,0,0|1,1,0]=4 116 B7R1.8 CO[C@H]1CC[C@H]1N AT20049 [0,1,0,1,0,0|1,1,0]=4 117 B7R1.8 CO[C@H]1CC[C@H]1N AT20056 [0,1,0,1,0,0|1,1,0]=4 118 B7R1.8 CO[C@H]1CC[C@H]1N AT20057 [0,1,0,1,0,0|1,1,0]=4 119 B7R1.8 NC[C@H]1CC[C@@H]1O AT20432 [0,1,0,1,0,0|1,1,0]=4 120 B7R1.8 OC[C@@H]1CC[C@@H]1O P19439 [0,1,0,1,0,0|0,2,0]=4 121 B7R1.17 CC1(C)NC[C@@H]1F AT24724 [0,1,0,1,0,0|2,0,0]=4 122 B7R1.17 CC1(C)NC[C@@H]1N P12469 [0,1,0,1,0,0|2,0,0]=4 123 B7R1.17 CC1(C)NC[C@@H]1N P19365 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.17 CC1(C)SC[C@@H]1N E72936 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.17 C[C@]1(O)CC[C@@H]1N AT11409 [0,1,0,1,0,0|1,1,0]=4 126 B7R1.18 C[C@H](N)C1COC1 79834 [0,1,0,1,0,0|1,1,0]=4 127 B7R1.18 C[C@H](N)C1COC1 79837 [0,1,0,1,0,0|1,1,0]=4 128 B7R1.18 C[C@H](O)C1CNC1 E73194 [0,1,0,1,0,0|1,1,0]=4 129 B7R1.19 C[C@H](N)C1(C)CC1 D77547 [0,1,0,1,0,0|2,0,0]=4 130 B7R1.22 OC[C@H](F)C1CC1 P14038 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.23 CC1(C)O[C@H]1CBr AC8137 [0,1,0,1,0,0|1,1,0]=4 132 B7R1.27 CO[C@@]1(C)C[C@H]1N AT11449 [0,1,0,1,0,0|1,1,0]=4 133 B7R2.8 NC1C2CC1C2 P12554 [0,0,0,2,0,0|2,0,0]=4 134 B7R2.8 NC1C2CC1C2 P14605 [0,0,0,2,0,0|2,0,0]=4 135 B7R2.3 N[C@H]1CC12CC2 AT11454 [0,0,0,2,0,0|2,0,0]=4