0 B5R0.5 C=C(F)C(=O)O 26-4713 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.5 CC(=O)C(=O)O 020761 [0,0,0,0,0,0|0,0,0]=0 2 B5R0.5 CC(=O)C(F)F 27-108 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 CC(=O)[C@H](C)F 26-3573 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 CC(C)C(N)=O 08-2289 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(C)C(N)=S 08-2423 [0,0,0,0,0,0|2,1,1]=4 6 B5R0.5 CN(N)C(N)=O 08-5500 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.5 C[C@H](Cl)C(=O)Cl CS-223 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.5 C[C@H](N)C(=O)O 04-113 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.5 C[C@H](N)C(=O)O BIO-434 [0,0,0,0,0,0|1,0,1]=2 10 B5R0.5 C[C@H](N)C(=O)O BIO-440 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.5 C[C@H](N)C(N)=O 04-120 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 C[C@H](N)C(N)=O 04-121 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.5 C[C@H](O)C(=O)O BIO-636 [0,0,0,0,0,0|0,0,2]=2 14 B5R0.5 FC(F)=C(Br)Br 26-3107 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.5 NC(=O)C(F)F 27-107 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.5 NC(=O)[C@@H](F)Br 27-042 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.5 NC(=O)[C@@H](F)Cl 27-076 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.5 NC(=O)[C@@H](F)I 27-174 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.5 O=C(O)C(=O)O 15-0200 [0,0,0,0,0,0|1,0,0]=1 20 B5R0.5 O=C(O)[C@@H](F)Cl 27-077 [0,0,0,0,0,0|2,0,1]=3 21 B4R0.1 CC(=O)CF 26-862 [1,0,0,0,0,0|1,0,1]=3 22 B4R0.1 CC(=O)NO BIO-467 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 CC(C)=CBr 08-1738 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 CC(C)C=O CS-446 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 CCB(O)O 08-278 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 CCC(=O)O 10-0300 [1,0,0,0,0,0|0,0,1]=2 27 B4R0.1 COC(C)=O 20-0200 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 C[C@H](N)CO 026144 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@H](N)CO 04-156 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 F\C=C(\F)Cl 26-2755 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 NC(=O)CBr CS-113 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 NC(=O)NO BIO-216 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 NCC(=O)O BIO-131 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 NCC(N)=O 06-036 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 NNC(N)=O BIO-692 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 O=C(O)CI CS-620 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 O=C(O)CO 026169 [1,0,0,0,0,0|0,0,2]=3 38 B4R0.1 ON=C(Br)Br 08-1052 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.3 CC(C)C(=O)NN 08-5319 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 CCC(=O)C(=O)O BIO-852 [0,1,0,0,0,0|0,0,0]=1 41 B6R0.3 CC[C@H](N)C(=O)O 04-246 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 CC[C@H](N)C(=O)O 04-247 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.3 CNC(=O)[C@@H](F)Cl 27-190 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 CNC(=O)[C@@H](F)I 27-192 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.3 CN[C@@H](C)C(=O)O 04-2116 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.3 COC(=O)C(F)F 09-1640 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 COC(=O)[C@H](C)N 024047 [0,1,0,0,0,0|1,0,1]=3 48 B6R0.3 COC(=O)[C@H](C)N 04-140 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.3 C\C=C(/C)C(=O)O 020772 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.3 C\C=C(\C)C(=O)O 06-231 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.3 NC(=O)[C@@H](N)CO 04-2431 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 NC[C@H](F)C(=O)O 09-619 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.3 NC[C@H](N)C(=O)O 04-1099 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 NC[C@H](N)C(=O)O 04-1100 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.3 N[C@@H](CO)C(=O)O 025605 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.3 N[C@@H](CO)C(=O)O BIO-431 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 N[C@@H](CS)C(=O)O 04-1080 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.3 N[C@@H](CS)C(=O)O 04-1081 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.3 N[C@@H](CS)C(=O)O BIO-116 [0,1,0,0,0,0|1,0,1]=3 60 B6R0.3 N[C@@H](CS)C(=O)O BIO-436 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.7 CC(C)(F)C(=O)O 26-4711 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.7 CC(C)(N)C(=O)O 04-276 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.7 CC(C)(O)C(=O)O 04-1798 [0,1,0,0,0,0|0,0,2]=3 64 B6R0.7 O=C(O)C(F)(F)Br 26-2487 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.7 O=C(O)C(F)(F)Cl 09-437 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.7 O=C(O)C(F)(F)F 09-1780 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.7 O=C(O)C(F)(F)F 26-2316 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.7 O=C(O)C(F)(F)F 26-4488 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.7 O=C(O)C(F)(F)F 26-4751 [0,1,0,0,0,0|2,0,1]=4 70 B6R1.4 C[C@H]1COC1=O 08-7564 [0,0,0,1,0,0|1,0,1]=3 71 B6R0.2 CC(C)=CB(O)O 08-1082 [0,0,0,0,0,1|2,0,1]=4 72 B6R0.2 CC(C)CC(=O)O 022864S [0,0,0,0,0,1|1,0,1]=3 73 B6R0.2 C[C@H](O)CC(=O)O 021350 [0,0,0,0,0,1|0,0,2]=3 74 B6R0.2 O=C(O)CC(=O)O 15-0300 [0,0,0,0,0,1|1,0,0]=2 75 B3R0.2 CB(O)O 08-378 [2,0,0,0,0,0|1,0,1]=4 76 B3R0.2 C[N+](=O)[O-] BIO-352 [2,0,0,0,0,0|1,0,1]=4 77 B3R0.2 NC(N)=O BIO-421 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.1 CCCC(=O)O 10-0400 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.1 CNCC(=O)O 04-2418 [1,1,0,0,0,0|0,0,1]=3 80 B5R0.1 CNCC(=O)O BIO-957 [1,1,0,0,0,0|0,0,1]=3 81 B5R0.1 CNCC(N)=O 04-2420 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.1 C\C=C\C(=O)O 020716 [1,1,0,0,0,0|0,0,0]=2 83 B5R0.1 NCCC(=O)O 025502 [1,1,0,0,0,0|0,0,1]=3 84 B5R0.1 O=C(O)CCCl CS-222 [1,1,0,0,0,0|0,0,1]=3 85 B5R0.3 C=C(CO)CO 08-5506 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.3 CCC(=O)OC 20-0300 [1,1,0,0,0,0|0,0,1]=3 87 B5R0.3 COC(=O)CN 04-1589 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.3 O=C(CCl)CCl 08-2018 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.3 O=CC(Br)C=O 08-951 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.3 O=C[C@@H](O)CO BIO-609 [1,1,0,0,0,0|0,0,2]=4 91 B5R0.3 O=C[C@@H](O)CO BIO-610 [1,1,0,0,0,0|0,0,2]=4 92 B5R0.4 CC(C)(O)C=O 025111S [1,1,0,0,0,0|0,0,2]=4 93 B7R0.2 CC[C@H](C)CC(=O)O CS-801 [0,1,0,0,0,1|1,0,1]=4 94 B7R0.2 CC[C@H](O)CC(=O)O 14-0503 [0,1,0,0,0,1|0,0,2]=4 95 B7R0.2 NC[C@@H](O)CC(=O)O 04-273 [0,1,0,0,0,1|0,0,2]=4 96 B7R0.9 CN(C)(C)CC(=O)O 06-316 [0,1,0,0,0,1|2,0,0]=4 97 B7R0.9 C[N+](C)(C)CC(=O)O 26-0800-97 [0,1,0,0,0,1|2,0,0]=4 98 B7R0.16 CC(C)[C@H](N)C(=O)O 04-2664 [0,1,0,0,0,1|1,0,1]=4 99 B7R0.16 CC(C)[C@H](N)C(=O)O BIO-433 [0,1,0,0,0,1|1,0,1]=4 100 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 022308 [0,1,0,0,0,1|0,0,2]=4 101 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 023234 [0,1,0,0,0,1|0,0,2]=4 102 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 025644 [0,1,0,0,0,1|0,0,2]=4 103 B7R0.16 C[C@H](O)[C@H](N)C(=O)O BIO-965 [0,1,0,0,0,1|0,0,2]=4 104 B7R0.5 CCC[C@H](C)C(=O)O CS-800 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.5 CCC[C@H](N)C(=O)O 021880 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.5 CCC[C@H](N)C(=O)O 04-2202 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.5 CCOC(=O)[C@H](C)F 26-799 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.5 CCOC(=O)[C@H](C)N 04-132 [0,2,0,0,0,0|1,0,1]=4 109 B7R0.5 CSC[C@H](N)C(=O)O 025849 [0,2,0,0,0,0|1,0,1]=4 110 B7R0.5 C[C@H](NC=O)C(=O)O 04-1420 [0,2,0,0,0,0|0,0,1]=3 111 B7R0.5 N#CC[C@H](N)C(=O)O 04-112 [0,2,0,0,0,0|1,0,1]=4 112 B7R0.5 N[C@@H](CCS)C(=O)O BIO-615 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.10 COC(=O)C(=O)CBr 08-1105 [0,2,0,0,0,0|0,0,0]=2 114 B7R0.10 COC(=O)C(=O)OC 25-0200 [0,2,0,0,0,0|0,0,0]=2 115 B7R0.10 COC(=O)[C@@H](N)CCl 04-1036 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.10 COC(=O)[C@@H](N)CO 04-2444 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.10 COC(=O)[C@@H](N)CO 25-081 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.10 COC(=O)[C@H](C)OC CS-795 [0,2,0,0,0,0|0,0,2]=4 119 B7R0.15 CN[C@@H](CO)C(=O)O 22-409 [0,2,0,0,0,0|0,0,2]=4 120 B5R1.2 O=C1CNC1 08-4650 [1,0,0,1,0,0|1,0,1]=4 121 B5R1.2 O=C1COC1 08-2476 [1,0,0,1,0,0|0,0,1]=3 122 B5R1.2 O=C1CSC1 08-4092 [1,0,0,1,0,0|0,1,1]=4 123 B7R1.2 CC1=COC(N)=N1 08-878 [0,0,0,1,0,1|2,0,0]=4 124 B7R1.2 NC1=NC(=O)CS1 08-889 [0,0,0,1,0,1|1,1,0]=4 125 B7R1.2 O=C1C=C(Br)CO1 08-1670 [0,0,0,1,0,1|1,0,0]=3 126 B7R1.2 O=C1CCC(=O)N1 BIO-450 [0,0,0,1,0,1|1,0,0]=3 127 B7R1.4 N[C@H]1CONC1=O BIO-126 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.4 O=C1CCC=C1Br 08-1640 [0,1,0,1,0,0|2,0,0]=4 129 B7R1.4 O=C1NCC[C@H]1O 08-10451 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.15 O=C1C=C(O)C1=O BIO-872 [0,1,0,1,0,0|0,0,1]=3 131 B7R1.18 O=C(O)C1CNC1 08-4541 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.18 O=C(O)[C@@H]1CCN1 024375 [0,1,0,1,0,0|1,0,1]=4 133 B7R1.18 O=C(O)[C@@H]1CCN1 024439 [0,1,0,1,0,0|1,0,1]=4 134 B7R1.18 O=C(O)[C@@H]1CCN1 024974S [0,1,0,1,0,0|1,0,1]=4 135 B7R1.18 O=C(O)[C@@H]1CCN1 04-395 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.18 O=C(O)[C@@H]1CCO1 08-8067 [0,1,0,1,0,0|0,0,2]=4 137 B7R1.19 CC1(C(=O)O)CC1 08-10054 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.19 NC1(C(=O)O)CC1 04-264 [0,1,0,1,0,0|1,0,1]=4 139 B7R0.6 C=C(Cl)CSC(C)=O 08-5077 [0,0,0,0,0,2|2,0,0]=4 140 B7R0.6 CC(=O)NCC(=O)O 04-2739 [0,0,0,0,0,2|0,0,0]=2 141 B7R0.6 O=C(Cl)CCC(=O)Cl 19-1216 [0,0,0,0,0,2|2,0,0]=4 142 B7R0.6 O=C(O)CCC(=O)O 15-0400 [0,0,0,0,0,2|1,0,0]=3 143 B7R0.6 O=C(O)\C=C/C(=O)O 022104 [0,0,0,0,0,2|1,0,0]=3 144 B7R0.6 O=C(O)\C=C\C(=O)O 020723 [0,0,0,0,0,2|1,0,0]=3