0 B7R0.5 CC(C)C(=O)CC#N AB22304 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.5 CCOC(=O)C(=O)N AB00911 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.5 CCOC(=O)C(=S)N PB24589 [0,0,0,0,0,0|2,1,0]=3 5 B7R0.5 CNC[C@@H](C(=O)O)N CB10181 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.5 CNC[C@@H](C(=O)O)N CB11070 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 CCCC(=N)NN AB56218 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.1 CCNC(=O)C=C CB10170 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.1 CCOC(=O)C#N PB24520 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CNC(=O)CC#N AB03253 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 COC(=N)CCCl AB61008 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.1 COC(=O)CC#C AB11822 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.3 CCC(C(=O)O)N AB00928 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.3 CCN(C)C(=O)Cl MB05193 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.3 COC(=O)C(=N)N AB50977 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.3 C[C@@H](C(=O)OC)N AB02553 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CC(=O)\C=C\OC AB00959 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.2 CCC(C)C(C(=O)O)Br CB10117 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.3 CCOC(=O)[C@H](CO)N AB46080 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.12 CCCC(C)(C(=O)O)N AB12001 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.12 CCC[C@@](C)(C(=O)O)N AB09816 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.12 CCC[C@](C)(C(=O)O)N AB21888 [0,1,0,0,0,0|2,0,1]=4 23 B8R1.5 C1CCC(=O)C(C1)F MB01688 [0,0,0,1,0,0|1,0,1]=3 24 B8R1.5 C1CNCC(C1=O)F PB20587 [0,0,0,1,0,0|2,0,1]=4 25 B8R1.5 C1COCC(C1=O)Br PB18064 [0,0,0,1,0,0|2,0,1]=4 26 B8R1.5 C1COCC(C1=O)F PB28362 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.5 C1C[C@@H](C(=O)NC1)N AB49759 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.5 C1C[C@H](C(=O)NC1)N AB45380 [0,0,0,1,0,0|2,0,1]=4 29 B8R1.5 CC1C(=O)NCCN1 AB04135 [0,0,0,1,0,0|2,0,1]=4 30 B8R1.5 CC1C(=O)NCCO1 AB71412 [0,0,0,1,0,0|1,0,2]=4 31 B8R1.5 CC1CCNCC1=O PB36769 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.5 CC1CNCCC1=O PB23474 [0,0,0,1,0,0|2,0,1]=4 33 B8R1.5 CC1COCCC1=O PB26907 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.5 CN1CCNCC1=O PB24934 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.5 C[C@@H]1C(=O)NCCN1 AB76857 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.5 C[C@H]1C(=O)NCCN1 AB37140 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.7 C1CCC(C1)C(=O)O AB00138 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.7 C1COC=C1C(=O)O PB26262 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.7 C1C[C@@H](NC1)C(=O)N AB04106 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.7 C1C[C@@H](NC1)C(=O)O AB02582 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.7 C1C[C@H](NC1)C(=O)N AB00394 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.7 CC(=O)C1=CN=CC1 AB02749 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.18 CN1CC(CC1=O)N PB22380 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.23 CC(=O)N1CC(C1)N PB34955 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.23 CC(=O)N1CC(C1)O PB10405 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.23 CC1CC(C1)C(=O)O PB21154 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O PB24101 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O PB24098 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.54 C1CC1C(=O)C(=O)O AB65215 [0,0,0,1,0,0|1,0,0]=2 50 B8R1.54 C1CC1C(C(=O)O)N CB11349 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.78 C1CC(C1)(C(=O)O)N PB32216 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.78 CC(=O)C1(COC1)C PB19706 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.78 CC1(CCC1)C(=O)O PB11149 [0,0,0,1,0,0|2,0,1]=4 54 B8R0.5 CCCC(CC(=O)O)N AB01975 [0,0,0,0,0,1|2,0,1]=4 55 B8R0.5 CCOC(=O)CC(=N)N AB29705 [0,0,0,0,0,1|3,0,0]=4 56 B8R0.5 CCOC(=O)CC(=O)O AB01280 [0,0,0,0,0,1|2,0,0]=3 57 B8R0.5 CCOC(=O)CC(=O)[O-] AB01563 [0,0,0,0,0,1|2,0,0]=3 58 B5R0.1 C=C(CCCl)I MB13669 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 CC(=O)\C=N\O AB00206 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.3 CCC(=O)C=O AB21438 [2,0,0,0,0,0|0,0,0]=2 61 B5R0.3 CCC(=O)NN PB26058 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.3 COC(=O)CN AB01112 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.3 COC(=O)CCC=C AB16906 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.3 COC(=O)CCCO AB65249 [1,1,0,0,0,0|1,0,0]=3 65 B7R0.7 CCOC(=O)C#CC AB01182 [1,1,0,0,0,0|1,0,1]=4 66 B7R0.10 CCC(C(=O)OC)N AB16757 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.6 CC(=O)CNC(=O)C AB02398 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [1,1,0,0,0,0|1,0,1]=4 69 B9R0.35 CCCC(=O)C(=O)OCC AB25061 [0,2,0,0,0,0|0,0,0]=2 70 B9R0.35 CCOC(=N)C(=O)OCC AB60910 [0,2,0,0,0,0|2,0,0]=4 71 B9R0.35 CCOC(=O)\C(=C\C=O)\Br AB70320 [0,2,0,0,0,0|2,0,0]=4 72 B7R1.1 C1CCC(C1)C=O AB02400 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.2 C1C(CNC1=O)N PB17844 [1,0,0,1,0,0|2,0,0]=4 74 B7R1.2 C1[C@@H](CNC1=O)O PB23182 [1,0,0,1,0,0|2,0,0]=4 75 B7R1.2 C1[C@H](CNC1=O)O AB05836 [1,0,0,1,0,0|2,0,0]=4 76 B7R1.2 C1[C@H](CNC1=O)S PB29198 [1,0,0,1,0,0|2,0,0]=4 77 B7R1.2 CN1CCC(=O)C1 PB26542 [1,0,0,1,0,0|1,0,1]=4 78 B7R1.3 C1CC(=O)CNC1 AB27650 [1,0,0,1,0,0|1,0,1]=4 79 B7R1.3 C1CC(=O)CNC1 PB26241 [1,0,0,1,0,0|1,0,1]=4 80 B7R1.3 C1CC(=O)COC1 PB27461 [1,0,0,1,0,0|0,0,2]=4 81 B7R1.3 C1CC(=O)CSC1 PB28980 [1,0,0,1,0,0|0,1,1]=4 82 B7R1.3 C1CNC(=O)CN1 PB23229 [1,0,0,1,0,0|2,0,0]=4 83 B7R1.3 C1CNCCC1=O PB32095 [1,0,0,1,0,0|1,0,1]=4 84 B7R1.3 C1COC(=O)CN1 AB71646 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.3 C1COCC(=O)N1 PB29100 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.3 C1COCC=C1I AB69543 [1,0,0,1,0,0|2,0,0]=4 87 B7R1.3 C1COCCC1=O PB24536 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.3 C1CSCCC1=O PB25896 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.8 C1CC(=O)C1CO PB37542 [1,0,0,1,0,0|1,0,1]=4 90 B7R1.22 C1CC1C(=O)C=O AB62322 [1,0,0,1,0,0|0,0,0]=2 91 B7R1.22 C1CC1C(=O)CBr AB45693 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.22 C1CC1C(=O)NN PB14101 [1,0,0,1,0,0|2,0,0]=4 93 B7R1.20 C1CC1CC(=O)O PB21648 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.41 C1CNC(=O)C1C(=O)O PB18154 [0,0,0,1,0,1|2,0,0]=4 95 B9R1.137 CC(C)OC(=O)C1CC1 AB21119 [0,0,0,1,0,1|1,0,1]=4 96 B9R1.3 CN1CCCC(C1=O)N PB20691 [0,1,0,1,0,0|1,0,1]=4 97 B9R1.101 COC(=O)C(C1CC1)N CB11621 [0,1,0,1,0,0|1,0,1]=4 98 B9R1.110 CC(=O)N(C)C1CNC1 PB32857 [0,1,0,1,0,0|2,0,0]=4 99 B9R1.110 CN(C)C(=O)C1CNC1 PB16270 [0,1,0,1,0,0|2,0,0]=4 100 B9R1.5 CN1CCNCCC1=O AB49613 [0,1,0,1,0,0|2,0,0]=4 101 B9R1.11 COC(=O)[C@@H]1CCCN1 AB16177 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.15 CCC1C(=O)CCCN1 AB43253 [0,1,0,1,0,0|1,0,1]=4 103 B9R1.15 CCC1CCCCC1=O AB02693 [0,1,0,1,0,0|1,0,1]=4 104 B9R1.33 CCCN1CCCC1=O AB51341 [0,1,0,1,0,0|2,0,0]=4 105 B9R1.69 CC1CN(CCC1=O)C AB03409 [0,1,0,1,0,0|1,0,1]=4 106 B9R1.69 CN1CC(CCC1=O)N PB13136 [0,1,0,1,0,0|2,0,0]=4 107 B9R1.69 C[C@@H]1CNC(=O)[C@@H](N1)C AB72319 [0,1,0,1,0,0|1,0,1]=4 108 B9R1.69 C[C@@H]1CNC(=O)[C@H](N1)C AB72313 [0,1,0,1,0,0|1,0,1]=4 109 B9R1.69 C[C@H]1CNC(=O)[C@@H](N1)C AB72316 [0,1,0,1,0,0|1,0,1]=4 110 B9R1.69 C[C@H]1CNC(=O)[C@H](N1)C AB72314 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.23 CN1CC(CC1=O)CN PB25187 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.35 CC(=O)C1CCN(C1)C AB77113 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.35 CC(=O)N1CCC(C1)N PB28324 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.35 CC(=O)N1CC[C@H](C1)O PB14774 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.40 CC1(CNCCC1=O)C PB31517 [0,1,0,1,0,0|1,0,1]=4 116 B9R1.164 CC1(CC(=C1)C(=O)O)C PB18244 [0,1,0,1,0,0|2,0,0]=4