0 B5R0.3 C=C[C@@H](N)CO AC-30956 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 NC(CO)CO AC-13723 [0,0,0,0,0,0|1,1,0]=2 2 B5R0.3 NCC(O)CN AC-3376 [0,0,0,0,0,0|2,1,0]=3 3 B5R0.3 NCC(O)CO AC-23129 [0,0,0,0,0,0|1,1,0]=2 4 B5R0.3 NC[C@@H](O)CO AC-7033 [0,0,0,0,0,0|1,1,0]=2 5 B5R0.3 NC[C@H](O)CCl AC-26415 [0,0,0,0,0,0|2,1,0]=3 6 B5R0.3 NC[C@H](O)CO AC-13922 [0,0,0,0,0,0|1,1,0]=2 7 B5R0.3 NC[C@H](O)CO AC-7162 [0,0,0,0,0,0|1,1,0]=2 8 B5R0.3 OC[C@@H](O)CCl AC-7038 [0,0,0,0,0,0|1,1,0]=2 9 B5R0.3 OC[C@H](O)CCl AC-7037 [0,0,0,0,0,0|1,1,0]=2 10 B4R0.1 CC(N)CN AC-22047 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 CC(N)CO AC-24046 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.1 C[C@@H](N)CO AC-24153 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.1 C[C@@H](O)CN AC-7043 [1,0,0,0,0,0|1,1,0]=3 14 B4R0.1 C[C@@H](O)CO AC-14032 [1,0,0,0,0,0|0,1,0]=2 15 B4R0.1 C[C@H](N)CO AC-1565 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 C[C@H](N)CO AC-24154 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.1 C[C@H](O)CO AC-14033 [1,0,0,0,0,0|0,1,0]=2 18 B4R0.2 CCSCC AC-18108 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.2 CC[Zn]CC AC-1790 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.2 NCCCBr AC-150 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.2 NCCCCl AC-8352 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.1 C#CC[C@@H](O)CCl AC-18272 [0,1,0,0,0,0|2,1,0]=4 23 B6R0.1 C#CC[C@H](O)CCl AC-18271 [0,1,0,0,0,0|2,1,0]=4 24 B6R0.1 CC(CO)CCN AC-31753 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.1 CNCC(O)CO AC-23234 [0,1,0,0,0,0|1,1,0]=3 26 B6R0.1 COC[C@@H](N)CO AC-13526 [0,1,0,0,0,0|1,1,0]=3 27 B6R0.1 OCC[C@@H](O)CO AC-13918 [0,1,0,0,0,0|0,2,0]=3 28 B6R0.1 OCC[C@H](O)CO AC-13895 [0,1,0,0,0,0|0,2,0]=3 29 B6R0.3 CC(C)[C@@H](N)CO AC-13953 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 CC(C)[C@H](N)CO AC-057 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.3 CC(C)[C@H](N)CO AC-13725 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.3 CC[C@@H](N)C(=O)O AC-1209 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.3 CC[C@H](N)C(=O)O AC-23985 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 C[C@H](CO)C(=O)O AC-9519 [0,1,0,0,0,0|1,1,1]=4 35 B6R0.3 NC(=O)[C@@H](N)CO AC-16681 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.3 NC(CO)C(=O)O AC-24074 [0,1,0,0,0,0|1,1,1]=4 37 B6R0.3 NCC(N)C(=O)O AC-22379 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 NCC(N)C(=O)O AC-5659 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 NC[C@@H](N)C(=O)O AC-5660 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 NC[C@H](N)C(=O)O AC-5654 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 N[C@@H](CCl)C(=O)O AC-22368 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.3 N[C@@H](CCl)C(=O)O AC-8102 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 N[C@@H](CS)C(=O)O AC-12796 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.3 N[C@H](CO)C(=O)O AC-24073 [0,1,0,0,0,0|1,1,1]=4 45 B6R0.3 N[C@H](CS)C(=O)O AC-7470 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.3 N[C@H](CS)C(=O)O AC-7471 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.3 OC(=O)[C@H](CO)N AC-1190 [0,1,0,0,0,0|1,1,1]=4 48 B6R0.3 [C@H](N)(CC)C(=O)O AC-1817 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.8 CC(C)(C=O)CO AC-366 [0,1,0,0,0,0|1,1,1]=4 50 B6R1.2 F[C@@H]1CCNC1 AC-25611 [0,0,0,1,0,0|3,0,0]=4 51 B6R1.2 NC1CC=CC1 AC-31017 [0,0,0,1,0,0|3,0,0]=4 52 B6R1.2 NC1CCNC1 AC-13298 [0,0,0,1,0,0|3,0,0]=4 53 B6R1.2 NC1CCNC1 AC-28106 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 N[C@@H]1CCNC1 AC-13107 [0,0,0,1,0,0|3,0,0]=4 55 B6R1.2 N[C@@H]1CCNC1 AC-3508 [0,0,0,1,0,0|3,0,0]=4 56 B6R1.2 N[C@H]1CCNC1 AC-6713 [0,0,0,1,0,0|3,0,0]=4 57 B6R1.2 N[C@H]1CCOC1 AC-31360 [0,0,0,1,0,0|2,0,0]=3 58 B6R1.2 OC1CCNC1 AC-2443 [0,0,0,1,0,0|2,1,0]=4 59 B6R1.2 O[C@@H]1CCNC1 AC-13108 [0,0,0,1,0,0|2,1,0]=4 60 B6R1.2 O[C@@H]1CCNC1 AC-6381 [0,0,0,1,0,0|2,1,0]=4 61 B6R1.2 O[C@@H]1CCOC1 AC-13894 [0,0,0,1,0,0|1,1,0]=3 62 B6R1.2 O[C@H]1CCNC1 AC-1127 [0,0,0,1,0,0|2,1,0]=4 63 B6R1.2 O[C@H]1CCNC1 AC-27035 [0,0,0,1,0,0|2,1,0]=4 64 B6R1.2 O[C@H]1CCOC1 AC-1844 [0,0,0,1,0,0|1,1,0]=3 65 B6R1.2 O[C@H]1CCOC1 AC-491 [0,0,0,1,0,0|1,1,0]=3 66 B6R1.6 BrCC1CCC1 AC-19697 [0,0,0,1,0,0|3,0,0]=4 67 B6R1.6 OCC1CCC1 AC-25568 [0,0,0,1,0,0|2,0,0]=3 68 B6R1.6 OCC1CNC1 AC-7925 [0,0,0,1,0,0|2,0,0]=3 69 B6R1.7 CC1(CN)CC1 AC-30547 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.7 NC1(CF)CC1 AC-29807 [0,0,0,1,0,0|3,0,0]=4 71 B6R1.7 NC1(CO)CC1 AC-1482 [0,0,0,1,0,0|2,0,0]=3 72 B6R1.7 NC1(CO)CC1 AC-22289 [0,0,0,1,0,0|2,0,0]=3 73 B6R1.7 NCC1(O)CC1 AC-13210 [0,0,0,1,0,0|2,1,0]=4 74 B3R0.1 NCCCl AC-22675 [2,0,0,0,0,0|2,0,0]=4 75 B3R0.1 NCCN AC-18109 [2,0,0,0,0,0|2,0,0]=4 76 B3R0.1 NCCS AC-301 [2,0,0,0,0,0|1,0,0]=3 77 B3R0.2 CC(=O)O AC-19080 [2,0,0,0,0,0|0,1,1]=4 78 B5R0.1 COC[C@@H](C)N AC-28410 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.1 C[C@@H](O)CCO AC-5640 [1,1,0,0,0,0|0,1,0]=3 80 B5R0.1 O=C(O)CCS AC-4722 [1,1,0,0,0,0|0,1,1]=4 81 B5R0.4 CC(C)(C)CN AC-26539 [1,1,0,0,0,0|2,0,0]=4 82 B5R0.4 CC(C)(O)CN AC-25613 [1,1,0,0,0,0|1,1,0]=4 83 B5R0.5 CC(Br)C(=O)O AC-190 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.5 C[C@@H](O)[C@@H](C)O AC-26496 [1,1,0,0,0,0|0,1,0]=3 85 B5R0.5 C[C@H](Br)C(=O)O AC-28136 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.5 C[C@H](N)C(=O)O AC-014 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.5 C[C@H](N)C(=O)O AC-24031 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.5 C[C@H](O)[C@H](C)O AC-26495 [1,1,0,0,0,0|0,1,0]=3 89 B5R0.2 NCCCCN AC-4426 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.2 NCCCCO AC-034 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.2 CC(C)C[C@@H](N)CO AC-24086 [0,2,0,0,0,0|2,0,0]=4 92 B7R0.2 CC[C@@H](N)CC(=O)O AC-9143 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.2 NC[C@@H](O)CC(=O)O AC-13943 [0,2,0,0,0,0|1,1,0]=4 94 B7R0.2 NC[C@H](O)CC(=O)O AC-13944 [0,2,0,0,0,0|1,1,0]=4 95 B7R0.2 N[C@@H](CO)CC(=O)O AC-22091 [0,2,0,0,0,0|1,1,0]=4 96 B7R0.2 N[C@H](CO)CC(=O)O AC-22092 [0,2,0,0,0,0|1,1,0]=4 97 B7R0.2 [C@@H](N)(CO)CC(C)C AC-1342 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.3 COCO[C@@H](C)CO AC-6918 [0,2,0,0,0,0|1,1,0]=4 99 B7R0.3 COCO[C@H](C)CO AC-6917 [0,2,0,0,0,0|1,1,0]=4 100 B7R0.3 CSCC[C@H](N)CO AC-13954 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.7 CSCC(O)CNN AC-9029 [0,2,0,0,0,0|1,1,0]=4 102 B7R0.10 CC[C@H](C)[C@H](N)CO AC-31983 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.10 CC[C@H](C)[C@H](N)CO AC-8563 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.10 COC(=O)[C@@H](N)CS AC-8650 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.10 O[C@H](CS)[C@H](O)CS AC-37037 [0,2,0,0,0,0|0,1,0]=3 106 B7R0.14 CC(C)(C)[C@H](N)CO AC-35147 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.15 CC[C@H](CO)C(=O)O AC-9520 [0,2,0,0,0,0|1,1,0]=4 108 B5R1.2 ClC1CCC1 AC-10054 [1,0,0,1,0,0|2,0,0]=4 109 B5R1.2 FC1CNC1 AC-25612 [1,0,0,1,0,0|2,0,0]=4 110 B5R1.2 NC1CNC1 AC-24374 [1,0,0,1,0,0|2,0,0]=4 111 B5R1.2 O=C1CSC1 AC-33700 [1,0,0,1,0,0|0,1,1]=4 112 B5R1.2 OC1CNC1 AC-092 [1,0,0,1,0,0|1,1,0]=4 113 B5R1.2 OC1CNC1 AC-868 [1,0,0,1,0,0|1,1,0]=4 114 B5R1.3 BrCC1CC1 AC-8355 [1,0,0,1,0,0|2,0,0]=4 115 B5R1.3 ClCC1CO1 AC-2089 [1,0,0,1,0,0|1,1,0]=4 116 B5R1.3 ClC[C@@H]1CO1 AC-7035 [1,0,0,1,0,0|1,1,0]=4 117 B5R1.3 ClC[C@H]1CO1 AC-7036 [1,0,0,1,0,0|1,1,0]=4 118 B5R1.3 NCC1CC1 AC-13087 [1,0,0,1,0,0|2,0,0]=4 119 B5R1.3 OC[C@@H]1CO1 AC-7042 [1,0,0,1,0,0|0,1,0]=3 120 B5R1.3 OC[C@H]1CO1 AC-7041 [1,0,0,1,0,0|0,1,0]=3 121 B5R1.5 CC1(N)CC1 AC-29471 [1,0,0,1,0,0|2,0,0]=4 122 B5R1.1 C1CNNC1 AC-31755 [1,0,0,1,0,0|2,0,0]=4 123 B7R1.1 OCC1CCNC1 AC-26851 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.1 OC[C@@H]1CCCN1 AC-8565 [0,1,0,1,0,0|2,0,0]=4 125 B7R1.1 OC[C@@H]1CCNC1 AC-22425 [0,1,0,1,0,0|2,0,0]=4 126 B7R1.1 OC[C@H]1CCCN1 AC-23551 [0,1,0,1,0,0|2,0,0]=4 127 B7R1.1 OC[C@H]1CCNC1 AC-22424 [0,1,0,1,0,0|2,0,0]=4 128 B7R1.2 NC1CCC(O)C1 AC-33552 [0,1,0,1,0,0|2,0,0]=4 129 B7R1.2 N[C@H]1CC[C@@H](O)C1 AC-30659 [0,1,0,1,0,0|2,0,0]=4 130 B7R1.2 N[C@H]1CC[C@@H](O)C1 AC-31322 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.2 O=C1C[C@@H](O)CO1 AC-13892 [0,1,0,1,0,0|0,2,0]=4 132 B7R1.2 O=C1C[C@H](O)CO1 AC-13891 [0,1,0,1,0,0|0,2,0]=4 133 B7R1.3 CC1COCCN1 AC-9513 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.3 C[C@@H]1COCCN1 AC-22431 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.3 C[C@H]1COCCN1 AC-22432 [0,1,0,1,0,0|2,0,0]=4 136 B7R1.3 NC1CCOCC1 AC-1959 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.3 NC1CCOCC1 AC-26798 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.3 NC1CCSCC1 AC-30455 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.3 N[C@@H]1CCCOC1 AC-29354 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.3 N[C@H]1CCCOC1 AC-29355 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.4 N[C@@H]1CCC[C@H]1O AC-973 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.4 N[C@H]1CCC[C@@H]1O AC-7071 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.4 N[C@H]1CCC[C@H]1O AC-7072 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.25 CC1(CO)COC1 AC-2106 [0,1,0,1,0,0|1,1,0]=4 145 B7R1.12 O=C(O)C1CC1S AC-6276 [0,1,0,1,0,0|1,0,1]=4 146 B7R1.29 OCC1(CO)CC1 AC-9618 [0,1,0,1,0,0|1,1,0]=4