0 B8R0.23 C=C(NC(C)=O)C(=O)O BIO-461 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 04-015 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 04-016 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.23 CC(=O)N[C@@H](C)C(=O)O BIO-475 [0,0,0,0,0,0|3,0,0]=3 4 B8R0.23 CC(=O)N[C@@H](C)C(N)=O 04-017 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.23 CC(C)C[C@H](N)C(=O)O 04-1892 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.23 CC(C)C[C@H](N)C(=O)O BIO-234 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 NC(=O)C[C@H](N)C(=O)O 025771 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 NC(=O)C[C@H](N)C(=O)O 04-331 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.23 NC(=O)C[C@H](N)C(=O)O 06-1846 [0,0,0,0,0,0|2,0,0]=2 10 B8R0.23 NC(=O)C[C@H](N)C(=O)O 20-2407 [0,0,0,0,0,0|2,0,0]=2 11 B8R0.23 NC(=O)C[C@H](N)C(=O)O 22-1810 [0,0,0,0,0,0|2,0,0]=2 12 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 025511 [0,0,0,0,0,0|1,0,0]=1 13 B8R0.23 N[C@@H](CC(=O)O)C(=O)O BIO-038 [0,0,0,0,0,0|1,0,0]=1 14 B8R0.23 N[C@@H](CC(=O)O)C(=O)O BIO-114 [0,0,0,0,0,0|1,0,0]=1 15 B8R0.23 O=C(O)CC(=O)C(=O)O BIO-923 [0,0,0,0,0,0|0,0,2]=2 16 B8R0.23 O=C(O)C[C@H](O)C(=O)O 020741 [0,0,0,0,0,0|0,0,0]=0 17 B8R0.23 O=C(O)C[C@H](O)C(=O)O BIO-641 [0,0,0,0,0,0|0,0,0]=0 18 B7R0.2 CC[C@H](C)CC(=O)O CS-801 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.2 CC[C@H](O)CC(=O)O 14-0503 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.2 NC[C@@H](O)CC(=O)O 04-273 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.5 CCC[C@H](C)C(=O)O CS-800 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.5 CCC[C@H](N)C(=O)O 021880 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.5 CCC[C@H](N)C(=O)O 04-2202 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.5 CSC[C@H](N)C(=O)O 025849 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.5 C[C@H](NC=O)C(=O)O 04-1420 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.5 N#CC[C@H](N)C(=O)O 04-112 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.5 N[C@@H](CCS)C(=O)O BIO-615 [1,0,0,0,0,0|1,1,1]=4 28 B7R0.6 CC(=O)NCC(=O)O 04-2739 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.6 O=C(Cl)CCC(=O)Cl 19-1216 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.6 O=C(O)CCC(=O)O 15-0400 [1,0,0,0,0,0|0,0,0]=1 31 B7R0.6 O=C(O)\C=C/C(=O)O 022104 [1,0,0,0,0,0|0,0,2]=3 32 B7R0.6 O=C(O)\C=C\C(=O)O 020723 [1,0,0,0,0,0|0,0,2]=3 33 B9R0.11 O=C(O)CC(F)(F)C(=O)O 26-3363 [0,1,0,0,0,0|1,0,0]=2 34 B9R0.23 CN(CC(=O)O)C(=O)CN 04-1722 [0,1,0,0,0,0|3,0,0]=4 35 B9R0.23 CN(CC(=O)O)C(=O)CO 19-1637 [0,1,0,0,0,0|2,0,0]=3 36 B9R0.23 COC(=O)[C@H](C)NC(C)=O 04-018 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O BIO-458 [0,1,0,0,0,0|2,1,0]=4 38 B9R0.42 COC(=O)C[C@H](N)C(=O)O 04-382 [0,1,0,0,0,0|1,0,0]=2 39 B9R0.42 C[C@H](NC(=O)CN)C(=O)O 04-1598 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.57 CC(=O)(O)C[C@H](N)C(=O)O 20-2224 [0,1,0,0,0,0|1,0,1]=3 41 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O 04-1076 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O 06-153 [0,1,0,0,0,0|2,0,1]=4 43 B9R0.79 O=C(O)C(O)C(O)C(=O)O 020766 [0,1,0,0,0,0|0,0,0]=1 44 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 04-2742 [0,1,0,0,0,0|0,0,0]=1 45 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O BIO-982 [0,1,0,0,0,0|0,0,0]=1 46 B9R1.35 NC(=O)[C@@H]1CC(Br)=NO1 08-2907 [0,0,0,1,0,0|3,0,0]=4 47 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 04-1821 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 04-2401 [0,0,0,1,0,0|3,0,0]=4 49 B9R1.35 O=C1CC[C@H](C(=O)O)C1 08-7809 [0,0,0,1,0,0|2,0,0]=3 50 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 022308 [0,0,0,0,1,0|2,0,1]=4 51 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 023234 [0,0,0,0,1,0|2,0,1]=4 52 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 025644 [0,0,0,0,1,0|2,0,1]=4 53 B7R0.16 C[C@H](O)[C@H](N)C(=O)O BIO-965 [0,0,0,0,1,0|2,0,1]=4 54 B9R0.7 CS(=O)CCC(N)C(=O)O BIO-644 [0,0,0,0,0,1|3,0,0]=4 55 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 04-1528 [0,0,0,0,0,1|2,0,0]=3 56 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 04-1529 [0,0,0,0,0,1|2,0,0]=3 57 B9R0.7 NC(=O)NC[C@H](N)C(=O)O BIO-495 [0,0,0,0,0,1|2,0,0]=3 58 B9R0.7 NC(=O)SC[C@H](N)C(=O)O BIO-738 [0,0,0,0,0,1|2,0,0]=3 59 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 025589 [0,0,0,0,0,1|1,0,0]=2 60 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O BIO-130 [0,0,0,0,0,1|1,0,0]=2 61 B9R0.7 O=C(O)CCC(=O)C(=O)O 04-1880 [0,0,0,0,0,1|0,0,2]=3 62 B9R0.7 O=C(O)CCC(=O)C(=O)O BIO-231 [0,0,0,0,0,1|0,0,2]=3 63 B9R0.7 O=C(O)CCC(=O)C(=O)O BIO-853 [0,0,0,0,0,1|0,0,2]=3 64 B9R0.7 O=C(O)CNC(=O)C(=O)O 08-406 [0,0,0,0,0,1|0,0,2]=3 65 B6R0.2 CC(C)CC(=O)O 022864S [2,0,0,0,0,0|1,0,1]=4 66 B6R0.2 C[C@H](O)CC(=O)O 021350 [2,0,0,0,0,0|0,0,1]=3 67 B6R0.2 O=C(O)CC(=O)O 15-0300 [2,0,0,0,0,0|0,0,1]=3 68 B6R0.4 CCCCC(=O)O 025124 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.4 CCCCC(=O)O 71-0509 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.4 NCCCC(=O)O 020706 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.4 NCCCC(=O)O 06-1637 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.3 CC[C@H](N)C(=O)O 04-246 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.3 CC[C@H](N)C(=O)O 04-247 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.3 NC(=O)[C@@H](N)CO 04-2431 [2,0,0,0,0,0|2,0,0]=4 75 B6R0.3 NC[C@H](F)C(=O)O 09-619 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.3 NC[C@H](N)C(=O)O 04-1099 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.3 NC[C@H](N)C(=O)O 04-1100 [2,0,0,0,0,0|2,0,0]=4 78 B6R0.3 N[C@@H](CO)C(=O)O 025605 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.3 N[C@@H](CO)C(=O)O BIO-431 [2,0,0,0,0,0|1,0,0]=3 80 B6R0.3 N[C@@H](CS)C(=O)O 04-1080 [2,0,0,0,0,0|1,1,0]=4 81 B6R0.3 N[C@@H](CS)C(=O)O 04-1081 [2,0,0,0,0,0|1,1,0]=4 82 B6R0.3 N[C@@H](CS)C(=O)O BIO-116 [2,0,0,0,0,0|1,1,0]=4 83 B6R0.3 N[C@@H](CS)C(=O)O BIO-436 [2,0,0,0,0,0|1,1,0]=4 84 B8R0.5 CCC[C@H](O)CC(=O)O 14-0603 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.3 O=CC[C@@H](O)[C@@H](O)CO BIO-777 [1,1,0,0,0,0|0,0,2]=4 86 B8R0.9 CCC(=O)NCC(=O)O 41-0303 [1,1,0,0,0,0|2,0,0]=4 87 B8R0.9 COC(=O)CCC(=O)Cl 08-6945 [1,1,0,0,0,0|1,0,0]=3 88 B8R0.9 COC(=O)NCC(=O)O 04-2147 [1,1,0,0,0,0|1,0,0]=3 89 B8R0.9 NCC(=O)NCC(=O)O 04-1104 [1,1,0,0,0,0|2,0,0]=4 90 B8R0.9 O=C(O)CNC(=O)CCl 04-1014 [1,1,0,0,0,0|2,0,0]=4 91 B8R0.9 O=C(O)CNC(=O)CO 19-1559 [1,1,0,0,0,0|1,0,0]=3 92 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O 04-1515 [0,1,0,0,0,1|1,0,0]=3 93 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 04-1516 [0,1,0,0,0,1|1,0,0]=3 94 B10R0.92 CP(=O)(O)CCC(N)C(=O)O BIO-929 [0,1,0,0,0,1|2,0,0]=4 95 B10R0.92 N[C@@H](COP(=O)(O)O)C(=O)O 04-2319 [0,1,0,0,0,1|2,0,0]=4 96 B10R0.93 NC(CC(F)C(=O)O)C(=O)O 26-915 [0,1,0,0,0,1|1,0,0]=3 97 B10R0.93 N[C@@H](C[C@H](F)C(=O)O)C(=O)O 26-920 [0,1,0,0,0,1|1,0,0]=3 98 B10R0.141 COC(=O)C(C)(C)CC(=O)O 19-896 [0,2,0,0,0,0|1,0,0]=3 99 B10R0.46 COC(=O)C[C@H](N)C(=O)OC 04-376 [0,2,0,0,0,0|1,0,0]=3 100 B10R0.46 COC(=O)C[C@H](N)C(=O)OC 04-377 [0,2,0,0,0,0|1,0,0]=3 101 B10R0.53 CC[C@H](NC(=O)CO)C(=O)O 19-1464 [0,2,0,0,0,0|2,0,0]=4 102 B10R0.53 O=C(CCl)N[C@@H](CO)C(=O)O 04-1027 [0,2,0,0,0,0|2,0,0]=4 103 B10R0.162 CC(=O)N[C@H](C(=O)O)[C@@H](C)O 04-100 [0,2,0,0,0,0|2,0,0]=4 104 B8R1.18 C[C@@H]1NC(=O)OC1=O 19-1463 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.7 O=C(O)[C@H]1CCOC1 08-5648 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.23 O=C1CC(C(=O)O)C1 08-5737 [1,0,0,1,0,0|1,0,0]=3 107 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 08-5736 [0,0,0,1,0,1|2,0,0]=4 108 B10R1.13 O=C1CC[C@H](C(=O)O)CN1 08-8049 [0,0,0,1,0,1|2,0,0]=4 109 B10R1.14 COC(=O)[C@@H]1CNC(=O)C1 08-3265 [0,1,0,1,0,0|2,0,0]=4 110 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 08-2478 [0,1,0,1,0,0|2,0,0]=4 111 B10R1.113 O=C1C[C@@H](C(=O)O)CCN1 08-8048 [0,1,0,1,0,0|2,0,0]=4 112 B8R0.28 CC(=O)NCCC(=O)O 04-013 [1,0,0,0,0,1|1,0,0]=3 113 B8R0.28 O=C(Cl)COCC(=O)Cl 19-1143 [1,0,0,0,0,1|2,0,0]=4 114 B8R0.28 O=C(O)CCCC(=O)O 15-0500 [1,0,0,0,0,1|0,0,0]=2 115 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O 04-242 [0,0,0,0,0,2|1,0,0]=3 116 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O 04-243 [0,0,0,0,0,2|1,0,0]=3