0 B6R0.4 C(CC(=O)O)CN HAA1061 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.1 C(CN)C(=O)N HAA5550 [1,0,0,0,0,0|1,0,0]=2 2 B5R0.1 C(CN)C(=O)O HAA1003 [1,0,0,0,0,0|0,0,0]=1 3 B5R0.1 C(CS)C(=O)O RL-1000 [1,0,0,0,0,0|1,0,0]=2 4 B5R0.1 CNCC(=O)N HAA1581 [1,0,0,0,0,0|2,0,0]=3 5 B5R0.1 CNCC(=O)O HAA1192 [1,0,0,0,0,0|1,0,0]=2 6 B5R0.2 C(CCN)CN HNN1070 [1,0,0,0,0,0|1,0,1]=3 7 B5R0.2 C(CCN)CN HNN1080 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.2 C([C@@H](CO)N)C(=O)O HAA8460 [0,1,0,0,0,0|1,0,0]=2 9 B7R0.2 C([C@H](CO)N)C(=O)O HAA8570 [0,1,0,0,0,0|1,0,0]=2 10 B7R0.2 C=CC(CC(=O)O)N HAA2510 [0,1,0,0,0,0|1,0,1]=3 11 B7R0.2 C=CC(CC(=O)O)N HAA2700 [0,1,0,0,0,0|1,0,1]=3 12 B7R0.5 C#CC[C@@H](C(=O)O)N HAA7150 [0,1,0,0,0,0|1,0,1]=3 13 B7R0.5 C#CC[C@@H](C(=O)O)N HAA7151 [0,1,0,0,0,0|1,0,1]=3 14 B7R0.5 C#CC[C@H](C(=O)O)N HAA6490 [0,1,0,0,0,0|1,0,1]=3 15 B7R0.5 C(C#N)[C@@H](C(=O)O)N HAA5740 [0,1,0,0,0,0|0,0,2]=3 16 B7R0.5 C(CN)[C@@H](C(=O)O)N HAA1224 [0,1,0,0,0,0|0,0,0]=1 17 B7R0.5 C(CN)[C@H](C(=O)O)N HAA1179 [0,1,0,0,0,0|0,0,0]=1 18 B7R0.5 C(CO)[C@@H](C(=O)O)N HAA1090 [0,1,0,0,0,0|1,0,0]=2 19 B7R0.5 C(CO)[C@H](C(=O)O)N HAA1028 [0,1,0,0,0,0|1,0,0]=2 20 B7R0.5 C=CC[C@@H](C(=O)O)N HAA7320 [0,1,0,0,0,0|1,0,1]=3 21 B7R0.5 C=CC[C@H](C(=O)O)N HAA7260 [0,1,0,0,0,0|1,0,1]=3 22 B7R0.5 CCC[C@@H](C(=O)O)N HAA1114 [0,1,0,0,0,0|1,0,0]=2 23 B7R0.5 CCC[C@H](C(=O)O)N HAA1040 [0,1,0,0,0,0|1,0,0]=2 24 B7R0.5 CNC[C@@H](C(=O)O)N HAA1680 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.5 CNC[C@H](C(=O)O)N HAA1685 [0,1,0,0,0,0|2,0,0]=3 26 B7R0.5 CSC[C@@H](C(=O)O)N HAA1078 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.6 CC(=O)NCC(=O)O AAA1915 [0,1,0,0,0,0|2,0,1]=4 28 B4R0.1 C(C(=O)N)N HAA6570 [2,0,0,0,0,0|1,0,0]=3 29 B4R0.1 C[C@@H](CN)O FAL1033 [2,0,0,0,0,0|1,0,1]=4 30 B4R0.2 COCCN HL12132 [2,0,0,0,0,0|1,0,1]=4 31 B4R0.2 COCCN HL12902 [2,0,0,0,0,0|1,0,1]=4 32 B4R0.2 COCCO S-30130 [2,0,0,0,0,0|1,0,1]=4 33 B4R0.2 COCCO S-30900 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.1 CCOC(=O)CN HAA6590 [1,1,0,0,0,0|2,0,0]=4 35 B6R0.1 CNCC(=O)OC HAA7240 [1,1,0,0,0,0|1,0,0]=3 36 B6R0.1 COC(=O)CCN HAA5560 [1,1,0,0,0,0|0,0,0]=2 37 B6R0.2 *[C@@H](C)CC(=O)* EZK9050 [1,1,0,0,0,0|1,0,0]=3 38 B6R0.2 C[C@@H](CC(=O)O)N HAA8470 [1,1,0,0,0,0|0,0,0]=2 39 B6R0.2 C[C@H](CC(=O)O)N HAA8430 [1,1,0,0,0,0|0,0,0]=2 40 B6R0.3 C(C(C(=O)O)N)N HAA7960 [1,1,0,0,0,0|0,0,0]=2 41 B6R0.3 C([C@@H](C(=O)O)N)N HAA1081 [1,1,0,0,0,0|0,0,0]=2 42 B6R0.3 C([C@@H](C(=O)O)N)O HAA1129 [1,1,0,0,0,0|1,0,0]=3 43 B6R0.3 C([C@@H](C(=O)O)N)S HAA1080 [1,1,0,0,0,0|1,0,0]=3 44 B6R0.3 C([C@@H](C(=O)O)O)N HAA1900 [1,1,0,0,0,0|0,0,0]=2 45 B6R0.3 C([C@H](C(=O)O)N)N HAA1019 [1,1,0,0,0,0|0,0,0]=2 46 B6R0.3 C([C@H](C(=O)O)N)O HAA1051 [1,1,0,0,0,0|1,0,0]=3 47 B6R0.3 C([C@H](C(=O)O)N)S HAA1017 [1,1,0,0,0,0|1,0,0]=3 48 B6R0.3 CC[C@@H](C(=O)O)N HAA1247 [1,1,0,0,0,0|0,0,0]=2 49 B6R0.3 CC[C@H](C(=O)O)N HAA1006 [1,1,0,0,0,0|0,0,0]=2 50 B6R0.3 C[C@@H](C(=O)O)NC HAA1206 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.3 C[C@H](C(=O)O)NC HAA1193 [1,1,0,0,0,0|1,0,0]=3 52 B6R0.6 C(CCN)CCO FAL1003 [1,1,0,0,0,0|0,0,1]=3 53 B6R0.6 C(COCCS)O PEG5450 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.6 C(COCCS)O PEG5460 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.6 C(COCCS)O PEG5470 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.2 CC[C@@H](C)[C@@H](C(=O)O)N HAA1515 [0,2,0,0,0,0|1,0,0]=3 57 B8R0.2 CC[C@@H](C)[C@H](C(=O)O)N HAA1029 [0,2,0,0,0,0|1,0,0]=3 58 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)N HAA1093 [0,2,0,0,0,0|1,0,0]=3 59 B8R0.2 CC[C@H](C)[C@H](C(=O)O)N HAA1186 [0,2,0,0,0,0|1,0,0]=3 60 B8R0.2 C[C@@H]([C@@H](C(=O)O)N)OC HAA1660 [0,2,0,0,0,0|2,0,0]=4 61 B8R0.2 C[C@H]([C@H](C(=O)O)N)OC HAA1665 [0,2,0,0,0,0|2,0,0]=4 62 B8R0.5 C=CCC(CC(=O)O)N HAA2515 [0,2,0,0,0,0|1,0,0]=3 63 B8R0.5 C=CCC(CC(=O)O)N HAA2705 [0,2,0,0,0,0|1,0,0]=3 64 B8R0.5 C=CC[C@@H](CC(=O)O)N HAA8700 [0,2,0,0,0,0|1,0,0]=3 65 B8R0.5 C=CC[C@H](CC(=O)O)N HAA8690 [0,2,0,0,0,0|1,0,0]=3 66 B8R0.5 CCCC(CC(=O)O)N HAA2445 [0,2,0,0,0,0|1,0,0]=3 67 B8R0.5 CCCC(CC(=O)O)N HAA2635 [0,2,0,0,0,0|1,0,0]=3 68 B8R0.23 C([C@@H](C(=O)N)N)C(=O)N HAA1604 [0,2,0,0,0,0|1,0,1]=4 69 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N HAA1070 [0,2,0,0,0,0|0,0,1]=3 70 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O HAA1073 [0,2,0,0,0,0|1,0,1]=4 71 B8R0.23 C([C@H](C(=O)O)N)C(=O)N HAA1010 [0,2,0,0,0,0|0,0,1]=3 72 B8R0.23 C([C@H](C(=O)O)N)C(=O)O HAA1013 [0,2,0,0,0,0|1,0,1]=4 73 B8R0.23 CC(C)C(CC(=O)O)N HAA2470 [0,2,0,0,0,0|1,0,0]=3 74 B8R0.23 CC(C)C(CC(=O)O)N HAA2660 [0,2,0,0,0,0|1,0,0]=3 75 B8R0.23 CC(C)C[C@@H](C(=O)N)N HAA6780 [0,2,0,0,0,0|2,0,0]=4 76 B8R0.23 CC(C)C[C@@H](C(=O)O)N HAA1094 [0,2,0,0,0,0|1,0,0]=3 77 B8R0.23 CC(C)C[C@H](C(=O)N)N HAA6280 [0,2,0,0,0,0|2,0,0]=4 78 B8R0.23 CC(C)C[C@H](C(=O)O)N HAA1030 [0,2,0,0,0,0|1,0,0]=3 79 B8R0.23 CC(C)[C@@H](CC(=O)O)N HAA8610 [0,2,0,0,0,0|1,0,0]=3 80 B8R0.23 CC(C)[C@H](CC(=O)O)N HAA8680 [0,2,0,0,0,0|1,0,0]=3 81 B8R0.23 CN(C)C[C@@H](C(=O)O)N HAA1690 [0,2,0,0,0,0|2,0,0]=4 82 B8R0.23 CN(C)C[C@H](C(=O)O)N HAA1695 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.23 C[C@@H]([C@H](CC(=O)O)N)O HAA8580 [0,2,0,0,0,0|1,0,0]=3 84 B8R0.34 CC(CC(=O)O)(C=C)N HAA2520 [0,2,0,0,0,0|1,0,1]=4 85 B8R0.34 CC(CC(=O)O)(C=C)N HAA2710 [0,2,0,0,0,0|1,0,1]=4 86 B8R0.34 CC(CC(=O)O)(CCl)N HAA2475 [0,2,0,0,0,0|1,0,0]=3 87 B8R0.34 CC(CC(=O)O)(CCl)N HAA2665 [0,2,0,0,0,0|1,0,0]=3 88 B8R0.8 C(C[C@@H](C(=O)O)N)C#N HAA5700 [0,2,0,0,0,0|0,0,1]=3 89 B8R0.8 C(C[C@@H](C(=O)O)N)CN HAA1115 [0,2,0,0,0,0|0,0,0]=2 90 B8R0.8 C(C[C@H](C(=O)O)N)CN HAA1041 [0,2,0,0,0,0|0,0,0]=2 91 B8R0.8 C([C@@H](C(=O)O)N)N=[N+]=[N-] HAA1880 [0,2,0,0,0,0|1,0,1]=4 92 B8R0.8 C([C@H](C(=O)O)N)N=[N+]=[N-] HAA1885 [0,2,0,0,0,0|1,0,1]=4 93 B8R0.8 CCCC[C@@H](C(=O)O)N HAA1113 [0,2,0,0,0,0|1,0,0]=3 94 B8R0.8 CCCC[C@H](C(=O)O)N HAA1039 [0,2,0,0,0,0|1,0,0]=3 95 B8R0.8 CSCC[C@@H](C(=O)N)N HAA6930 [0,2,0,0,0,0|2,0,0]=4 96 B8R0.8 CSCC[C@@H](C(=O)O)N HAA1109 [0,2,0,0,0,0|1,0,0]=3 97 B8R0.8 CSCC[C@H](C(=O)O)N HAA1037 [0,2,0,0,0,0|1,0,0]=3 98 B8R0.7 COCCOCC(=O)O PEG2020 [0,2,0,0,0,0|1,0,0]=3 99 B8R0.28 CC(=O)NCCC(=O)N AAA1906 [0,2,0,0,0,0|1,0,1]=4 100 B8R0.28 CC(=O)NCCC(=O)O AAA1907 [0,2,0,0,0,0|1,0,1]=4 101 B8R0.12 CCC[C@@](C)(C(=O)O)N HAA1635 [0,2,0,0,0,0|1,0,0]=3 102 B8R0.12 CCC[C@](C)(C(=O)O)N HAA1558 [0,2,0,0,0,0|1,0,0]=3 103 B8R0.12 C[C@@](CC#C)(C(=O)O)N HAA5500 [0,2,0,0,0,0|1,0,1]=4 104 B8R0.12 C[C@@](CC=C)(C(=O)O)N HAA5240 [0,2,0,0,0,0|1,0,1]=4 105 B8R0.12 C[C@](CC#C)(C(=O)O)N HAA5510 [0,2,0,0,0,0|1,0,1]=4 106 B8R0.12 C[C@](CC=C)(C(=O)O)N HAA5250 [0,2,0,0,0,0|1,0,1]=4 107 B6R1.1 C1CCNCC1 SOL-010 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.50 C1CC(=O)N(C1=O)O RL-1038 [0,1,0,1,0,0|1,0,1]=4 109 B8R1.7 C1C=C[C@H](N1)C(=O)O HAA6180 [0,1,0,1,0,0|0,0,1]=3 110 B8R1.7 C1C[C@@H](NC1)C(=O)N HAA1047 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.7 C1C[C@@H](NC1)C(=O)O HAA1048 [0,1,0,1,0,0|0,0,0]=2 112 B8R1.7 C1C[C@H](NC1)C(=O)N HAA7160 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.7 C1C[C@H](NC1)C(=O)O HAA1126 [0,1,0,1,0,0|0,0,0]=2 114 B8R1.7 C1[C@H](NCS1)C(=O)O HAA1132 [0,1,0,1,0,0|0,0,0]=2 115 B8R1.78 C1CC(C1)(C(=O)O)N HAA5170 [0,1,0,1,0,0|1,0,0]=3