0 B4R0.1 C(N)C(=O)C AK-42698 [0,0,0,0,0,0|0,0,2]=2 1 B4R0.1 C=CC([O-])=O AK160082 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 CC(C)ON AK-81639 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 CC(NN)=N AK114707 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 CC(NN)C AK-46728 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CCC(N)=N AK-48186 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.1 C[C@@H](N)CO AK-46726 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 C[C@@H](O)CCl AK-73033 [0,0,0,0,0,0|1,0,3]=4 8 B4R0.1 C[C@@H](O)CN AK-76466 [0,0,0,0,0,0|0,0,4]=4 9 B4R0.1 C[C@@H](O)CO AK158454 [0,0,0,0,0,0|1,0,3]=4 10 B4R0.1 C[C@H](N)C#C AK167739 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.1 C[C@H](N)CN AK-51561 [0,0,0,0,0,0|1,0,3]=4 12 B4R0.1 C[C@H](O)CN AK-72977 [0,0,0,0,0,0|0,0,4]=4 13 B4R0.1 C[C@H](O)CO AK111153 [0,0,0,0,0,0|1,0,3]=4 14 B4R0.1 C\C(N)=N\O AK-91616 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 N=C(N)CCl AK113548 [0,0,0,0,0,0|3,0,1]=4 16 B4R0.1 N=C(N)CO AK-40243 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 N=C(N)OC AK-48234 [0,0,0,0,0,0|4,0,0]=4 18 B4R0.1 N=C(N)SC AK-44125 [0,0,0,0,0,0|4,0,0]=4 19 B4R0.1 NC(=O)CI AK110349 [0,0,0,0,0,0|2,0,1]=3 20 B4R0.1 NC(C)CO AK-46466 [0,0,0,0,0,0|2,0,2]=4 21 B4R0.1 NC(NC)=N AK-73103 [0,0,0,0,0,0|4,0,0]=4 22 B4R0.1 NC(OC)=N AK116935 [0,0,0,0,0,0|4,0,0]=4 23 B4R0.1 NCC(N)=O AK-41459 [0,0,0,0,0,0|1,0,2]=3 24 B4R0.1 NNC(N)=N AK140136 [0,0,0,0,0,0|3,0,1]=4 25 B4R0.1 O=C(N)CBr AK-50036 [0,0,0,0,0,0|2,0,1]=3 26 B4R0.1 O=C(N)NO AK128930 [0,0,0,0,0,0|3,0,0]=3 27 B4R0.1 O=C(O)CN AK-77854 [0,0,0,0,0,0|1,0,2]=3 28 B4R0.1 O=C([O-])CN AK114167 [0,0,0,0,0,0|1,0,2]=3 29 B4R0.1 ON=C(Br)Br AK-21976 [0,0,0,0,0,0|4,0,0]=4 30 B4R0.1 ONC(C)C AK117015 [0,0,0,0,0,0|3,0,1]=4 31 B3R0.1 CCNC AK325076 [1,0,0,0,0,0|2,0,1]=4 32 B3R0.1 CONC AK-41541 [1,0,0,0,0,0|3,0,0]=4 33 B3R0.1 NOCC AK-45000 [1,0,0,0,0,0|1,0,2]=4 34 B3R0.1 ONCC AK162979 [1,0,0,0,0,0|2,0,1]=4 35 B3R0.2 CB(O)O AK-47269 [1,0,0,0,0,0|2,0,1]=4 36 B3R0.2 CC(N)=O AK-97258 [1,0,0,0,0,0|0,0,1]=2 37 B3R0.2 CC(O)=O AK-76644 [1,0,0,0,0,0|1,0,0]=2 38 B3R0.2 CC(O)=O AK111414 [1,0,0,0,0,0|1,0,0]=2 39 B3R0.2 CC([O-])=O AK-98692 [1,0,0,0,0,0|1,0,0]=2 40 B3R0.2 N=C(Cl)N AK397383 [1,0,0,0,0,0|2,0,1]=4 41 B3R0.2 NC([S-])=S AK554464 [1,0,0,0,0,0|1,1,1]=4 42 B3R0.2 [O-]C([O-])=O AK106969 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.1 C#CCC(O)=O AK106962 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.1 C(C#N)C(N)=O AK-73131 [0,1,0,0,0,0|1,0,0]=2 45 B5R0.1 C(C(=O)O)NC AK-47434 [0,1,0,0,0,0|1,0,2]=4 46 B5R0.1 CC#CC(O)=O AK-49957 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.1 CNCC(N)=O AK-90265 [0,1,0,0,0,0|1,0,2]=4 48 B5R0.1 C[C@@H](N)CC#N AK203337 [0,1,0,0,0,0|1,0,1]=3 49 B5R0.1 C[C@H](N)CC#N AK173140 [0,1,0,0,0,0|1,0,1]=3 50 B5R0.1 NCCC(N)=O AK-26218 [0,1,0,0,0,0|1,0,2]=4 51 B5R0.1 NCCC(O)=O AK-41261 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.1 NOCC(C)=C AK550273 [0,1,0,0,0,0|1,0,2]=4 53 B5R0.1 O=C(N)CSC AK-34209 [0,1,0,0,0,0|2,0,1]=4 54 B5R0.3 BrCC(=C)CBr AK101659 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.3 C(C(CO)=C)O AK-73078 [0,1,0,0,0,0|2,0,1]=4 56 B5R0.3 C=CC(NC)=O AK115593 [0,1,0,0,0,0|1,0,1]=3 57 B5R0.3 CCC(CN)=O AK-38468 [0,1,0,0,0,0|0,0,2]=3 58 B5R0.3 CCC(CO)=O AK149491 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.3 CNC(=O)CCl AK-82796 [0,1,0,0,0,0|1,0,1]=3 60 B5R0.3 NCC(OC)=O AK-43994 [0,1,0,0,0,0|0,0,2]=3 61 B5R0.3 NNC(=O)CO AK-89508 [0,1,0,0,0,0|1,0,1]=3 62 B5R0.3 NNC(OC)=O AK109362 [0,1,0,0,0,0|1,0,1]=3 63 B5R0.3 O=C(CO)CO AK-46682 [0,1,0,0,0,0|1,0,1]=3 64 B5R0.3 O=C(OC)CO AK-98661 [0,1,0,0,0,0|1,0,1]=3 65 B5R0.4 CC(C)(N)C#N AK-76956 [0,1,0,0,0,0|1,0,1]=3 66 B5R0.4 CS(=O)(OC)=O AK114353 [0,1,0,0,0,0|3,0,0]=4 67 B5R0.4 C[S](=O)(=O)NC AK-44250 [0,1,0,0,0,0|3,0,0]=4 68 B5R0.5 C(C(=O)O)(=O)O AK-40231 [0,1,0,0,0,0|2,0,1]=4 69 B5R0.5 C=C(F)C(O)=O AK107642 [0,1,0,0,0,0|2,0,1]=4 70 B5R0.5 CC(C)C(N)=O AK-80490 [0,1,0,0,0,0|2,0,1]=4 71 B5R0.5 CC(O)C([O-])=O AK114515 [0,1,0,0,0,0|2,0,1]=4 72 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [0,1,0,0,0,0|1,0,2]=4 73 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [0,1,0,0,0,0|1,0,2]=4 74 B5R0.5 C[C@H](N)C(N)=O AK-46287 [0,1,0,0,0,0|1,0,2]=4 75 B5R0.5 C[C@H](O)C([O-])=O AK121770 [0,1,0,0,0,0|2,0,1]=4 76 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [0,1,0,0,0,0|1,0,2]=4 77 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [0,1,0,0,0,0|1,0,2]=4 78 B5R0.5 N[C@@H](C)C(O)=O AK650445 [0,1,0,0,0,0|1,0,2]=4 79 B5R0.5 O=C(O)C(O)=O AK116416 [0,1,0,0,0,0|2,0,1]=4 80 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [0,1,0,0,0,0|2,0,1]=4 81 B5R0.5 O=C([O-])C([O-])=O AK112218 [0,1,0,0,0,0|2,0,1]=4 82 B5R1.2 O1CC(C1)=O AK-32211 [0,0,0,1,0,0|1,0,1]=3 83 B5R1.2 O=C1CNC1 AK-59488 [0,0,0,1,0,0|0,0,2]=3 84 B5R1.2 O=C1CSC1 AK-41121 [0,0,0,1,0,0|1,0,1]=3 85 B5R1.2 O=C1NCC1 AK-36897 [0,0,0,1,0,0|2,0,0]=3 86 B2R0.1 CC#N AK-41420 [2,0,0,0,0,0|0,0,0]=2 87 B2R0.1 N=CN AK-77050 [2,0,0,0,0,0|1,0,1]=4 88 B2R0.1 NNC AK163949 [2,0,0,0,0,0|1,0,1]=4 89 B2R0.1 ONC AK-90069 [2,0,0,0,0,0|1,0,1]=4 90 B2R0.1 [Pt](=O)=O AK109565 [2,0,0,0,0,0|2,0,0]=4 91 B4R0.2 C#CCCN AK-81795 [1,1,0,0,0,0|1,0,1]=4 92 B4R0.2 N#CCNC AK-46627 [1,1,0,0,0,0|0,0,1]=3 93 B4R0.3 CS(=O)(N)=O AK101074 [1,1,0,0,0,0|1,0,1]=4 94 B4R0.3 O=[S+](C)(C)C AK128826 [1,1,0,0,0,0|1,0,1]=4 95 B4R0.3 O=[S+](C)(C)C AK163211 [1,1,0,0,0,0|1,0,1]=4 96 B6R0.1 C#CCC(OC)=O AK-93397 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.1 C#C\C(C)=C/CO AK116959 [0,2,0,0,0,0|1,0,1]=4 98 B6R0.1 C(C(NC)=O)C#N AK-35938 [0,2,0,0,0,0|0,0,0]=2 99 B6R0.1 CCCC(NN)=O AK-95909 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.1 N#CC[C@H](O)CCl AK-33074 [0,2,0,0,0,0|0,0,2]=4 101 B6R0.1 O=C(NCC)CN AK-65785 [0,2,0,0,0,0|0,0,2]=4 102 B6R0.1 O=C(NN)COC AK110451 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.1 O=C(OC)C#CBr AK122774 [0,2,0,0,0,0|1,0,0]=3 104 B6R0.1 O=C(OC)CCBr AK-91613 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.1 O=C(OC)CCN AK-46776 [0,2,0,0,0,0|0,0,2]=4 106 B6R0.1 O=C(OC)CCO AK-83355 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.1 O=C(OC)CNC AK-58375 [0,2,0,0,0,0|0,0,2]=4 108 B6R0.1 O=C(OC)OCC AK397345 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.1 O=C(OC)\C=C\I AK-49986 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.1 O=C(OCC)CO AK-98662 [0,2,0,0,0,0|1,0,1]=4 111 B6R0.2 CC(=O)NC(N)=N AK-47569 [0,2,0,0,0,0|0,0,2]=4 112 B6R0.2 CC(NC(C)C)=O AK-86542 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,2,0,0,0,0|0,0,2]=4 114 B6R0.3 CC(C#N)C(O)=O AK544214 [0,2,0,0,0,0|0,0,1]=3 115 B6R0.3 CC(N(CC)C)=O AK149250 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.3 CC(N)C(OC)=O AK-48822 [0,2,0,0,0,0|0,0,2]=4 117 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,2,0,0,0,0|1,0,1]=4 118 B6R0.3 CCC(N(C)C)=O AK105976 [0,2,0,0,0,0|1,0,1]=4 119 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [0,2,0,0,0,0|0,0,2]=4 120 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [0,2,0,0,0,0|0,0,2]=4 121 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [0,2,0,0,0,0|0,0,2]=4 122 B6R0.3 O=C(N(C)C)CN AK-33842 [0,2,0,0,0,0|0,0,2]=4 123 B6R0.3 O=C(N(C)C)CN AK-39204 [0,2,0,0,0,0|0,0,2]=4 124 B6R0.3 O=C([O-])C(OC)=O AK670985 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.4 CC(CCCCl)=O AK-48368 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.4 CC(OCCBr)=O AK165045 [0,2,0,0,0,0|1,0,1]=4 127 B6R0.4 O=C(O)CCC#N AK-47909 [0,2,0,0,0,0|1,0,0]=3 128 B6R0.4 OC(=O)CCC#C AK-32594 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.8 CCC(C)(N)C#N AK119556 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.8 N#CC(C)(C)CO AK109218 [0,2,0,0,0,0|0,0,2]=4 131 B6R1.2 O=C1CC=NN1 AK-90809 [0,1,0,1,0,0|1,0,1]=4 132 B6R1.2 O=C1CCNC1 AK-46584 [0,1,0,1,0,0|0,0,2]=4 133 B6R1.2 O=C1CCOC1 AK-27035 [0,1,0,1,0,0|1,0,1]=4 134 B6R1.2 O=C1CSCC1 AK-40135 [0,1,0,1,0,0|1,0,1]=4 135 B6R1.2 O=C1NNCC1 AK-46169 [0,1,0,1,0,0|1,0,1]=4 136 B6R1.2 O=C1NOCC1 AK122832 [0,1,0,1,0,0|2,0,0]=4 137 B6R1.2 O=C1OCC=C1 AK163254 [0,1,0,1,0,0|1,0,1]=4 138 B6R1.2 O=C1OCCN1 AK-94050 [0,1,0,1,0,0|2,0,0]=4 139 B6R1.2 O=C1OCCO1 AK101077 [0,1,0,1,0,0|2,0,0]=4 140 B6R1.2 O=C1SCCN1 AK-89361 [0,1,0,1,0,0|2,0,0]=4 141 B6R1.5 NC1CC(=O)C1 AK-41683 [0,1,0,1,0,0|0,0,2]=4 142 B6R1.6 N#CC1CNC1 AK-49711 [0,1,0,1,0,0|1,0,1]=4 143 B6R1.7 NC1(CC1)C#N AK-24893 [0,1,0,1,0,0|1,0,1]=4