0 B3R0.1 C(N)CBr AK-41589 [0,0,0,0,0,0|2,0,1]=3 1 B3R0.1 CCNC AK325076 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.1 CONC AK-41541 [0,0,0,0,0,0|3,0,0]=3 3 B3R0.1 FCCN AK-45730 [0,0,0,0,0,0|2,0,1]=3 4 B3R0.1 NOCC AK-45000 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.1 ONCC AK162979 [0,0,0,0,0,0|1,0,1]=2 6 B2R0.1 CC#N AK-41420 [1,0,0,0,0,0|1,0,1]=3 7 B2R0.1 N=CN AK-77050 [1,0,0,0,0,0|2,0,0]=3 8 B2R0.1 NNC AK163949 [1,0,0,0,0,0|2,0,0]=3 9 B2R0.1 ONC AK-90069 [1,0,0,0,0,0|1,0,1]=3 10 B2R0.1 [Pt](=O)=O AK109565 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 C(N)C(=O)C AK-42698 [0,1,0,0,0,0|1,0,0]=2 12 B4R0.1 C=CC([O-])=O AK160082 [0,1,0,0,0,0|0,0,2]=3 13 B4R0.1 CC(C)ON AK-81639 [0,1,0,0,0,0|2,0,0]=3 14 B4R0.1 CC(NN)=N AK114707 [0,1,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(NN)C AK-46728 [0,1,0,0,0,0|2,0,0]=3 16 B4R0.1 CCB(O)O AK-25979 [0,1,0,0,0,0|1,0,1]=3 17 B4R0.1 CCC(N)=N AK-48186 [0,1,0,0,0,0|1,0,0]=2 18 B4R0.1 C[C@@H](N)CO AK-46726 [0,1,0,0,0,0|0,0,2]=3 19 B4R0.1 C[C@@H](O)CCl AK-73033 [0,1,0,0,0,0|1,0,1]=3 20 B4R0.1 C[C@@H](O)CN AK-76466 [0,1,0,0,0,0|1,0,1]=3 21 B4R0.1 C[C@@H](O)CO AK158454 [0,1,0,0,0,0|0,0,2]=3 22 B4R0.1 C[C@H](N)C#C AK167739 [0,1,0,0,0,0|1,0,1]=3 23 B4R0.1 C[C@H](N)CN AK-51561 [0,1,0,0,0,0|1,0,1]=3 24 B4R0.1 C[C@H](O)CN AK-72977 [0,1,0,0,0,0|1,0,1]=3 25 B4R0.1 C[C@H](O)CO AK111153 [0,1,0,0,0,0|0,0,2]=3 26 B4R0.1 C\C(N)=N\O AK-91616 [0,1,0,0,0,0|1,0,2]=4 27 B4R0.1 N=C(N)CCl AK113548 [0,1,0,0,0,0|2,0,0]=3 28 B4R0.1 N=C(N)CO AK-40243 [0,1,0,0,0,0|2,0,0]=3 29 B4R0.1 N=C(N)OC AK-48234 [0,1,0,0,0,0|2,0,0]=3 30 B4R0.1 N=C(N)SC AK-44125 [0,1,0,0,0,0|2,0,0]=3 31 B4R0.1 NC(=O)CI AK110349 [0,1,0,0,0,0|1,0,0]=2 32 B4R0.1 NC(C)CO AK-46466 [0,1,0,0,0,0|0,0,2]=3 33 B4R0.1 NC(NC)=N AK-73103 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.1 NC(OC)=N AK116935 [0,1,0,0,0,0|2,0,0]=3 35 B4R0.1 NCC(N)=O AK-41459 [0,1,0,0,0,0|1,0,0]=2 36 B4R0.1 NNC(N)=N AK140136 [0,1,0,0,0,0|3,0,0]=4 37 B4R0.1 O=C(N)CBr AK-50036 [0,1,0,0,0,0|1,0,0]=2 38 B4R0.1 O=C(N)NO AK128930 [0,1,0,0,0,0|2,0,0]=3 39 B4R0.1 O=C(O)CN AK-77854 [0,1,0,0,0,0|1,0,0]=2 40 B4R0.1 O=C([O-])CN AK114167 [0,1,0,0,0,0|1,0,0]=2 41 B4R0.1 ON=C(Br)Br AK-21976 [0,1,0,0,0,0|3,0,0]=4 42 B4R0.1 ONC(C)C AK117015 [0,1,0,0,0,0|1,0,1]=3 43 B4R0.2 BrCCNC AK153488 [0,1,0,0,0,0|1,0,1]=3 44 B4R0.2 C#CCCN AK-81795 [0,1,0,0,0,0|1,0,1]=3 45 B4R0.2 C(Br)CCN AK-73071 [0,1,0,0,0,0|1,0,1]=3 46 B4R0.2 C=CCCN AK165308 [0,1,0,0,0,0|1,0,0]=2 47 B4R0.2 C=CC[Pd]Cl AK327212 [0,1,0,0,0,0|2,0,0]=3 48 B4R0.2 ClCCNC AK123132 [0,1,0,0,0,0|1,0,1]=3 49 B4R0.2 ICCCI AK126057 [0,1,0,0,0,0|1,0,1]=3 50 B4R0.2 N#CCNC AK-46627 [0,1,0,0,0,0|1,0,1]=3 51 B4R0.2 NCCCCl AK164441 [0,1,0,0,0,0|1,0,1]=3 52 B4R0.2 NNCCC AK-76893 [0,1,0,0,0,0|1,0,1]=3 53 B4R0.2 NNCCO AK-41264 [0,1,0,0,0,0|2,0,0]=3 54 B4R0.2 NOCC=C AK208821 [0,1,0,0,0,0|2,0,0]=3 55 B4R0.2 NOCCN AK-72573 [0,1,0,0,0,0|2,0,0]=3 56 B4R0.2 OCCCBr AK-77055 [0,1,0,0,0,0|0,0,2]=3 57 B4R1.1 N1CCC1 AK-23880 [0,0,0,1,0,0|1,0,1]=3 58 B1R0.1 CN AK161812 [2,0,0,0,0,0|1,0,0]=3 59 B3R0.2 CB(O)O AK-47269 [1,1,0,0,0,0|1,0,1]=4 60 B3R0.2 CC(N)=O AK-97258 [1,1,0,0,0,0|0,0,0]=2 61 B3R0.2 CC(O)=O AK-76644 [1,1,0,0,0,0|0,0,0]=2 62 B3R0.2 CC(O)=O AK111414 [1,1,0,0,0,0|0,0,0]=2 63 B3R0.2 CC([O-])=O AK-98692 [1,1,0,0,0,0|0,0,0]=2 64 B3R0.2 N=C(Cl)N AK397383 [1,1,0,0,0,0|2,0,0]=4 65 B3R0.2 NC([S-])=S AK554464 [1,1,0,0,0,0|1,1,0]=4 66 B3R0.2 [O-]C([O-])=O AK106969 [1,1,0,0,0,0|1,0,0]=3 67 B5R0.1 C#CCC(O)=O AK106962 [0,2,0,0,0,0|0,0,1]=3 68 B5R0.1 C(C#N)C(N)=O AK-73131 [0,2,0,0,0,0|0,0,1]=3 69 B5R0.1 C(C(=O)O)NC AK-47434 [0,2,0,0,0,0|0,0,0]=2 70 B5R0.1 CC#CC(O)=O AK-49957 [0,2,0,0,0,0|0,0,1]=3 71 B5R0.1 CC(N)CCO AK-81869 [0,2,0,0,0,0|0,0,2]=4 72 B5R0.1 CCCB(O)O AK-47948 [0,2,0,0,0,0|0,0,2]=4 73 B5R0.1 CN(CCBr)C AK-35597 [0,2,0,0,0,0|1,0,1]=4 74 B5R0.1 CNCC(N)=O AK-90265 [0,2,0,0,0,0|0,0,0]=2 75 B5R0.1 C[C@@H](N)CC#N AK203337 [0,2,0,0,0,0|1,0,1]=4 76 B5R0.1 C[C@@H](N)CCC AK608015 [0,2,0,0,0,0|1,0,1]=4 77 B5R0.1 C[C@@H](N)CCO AK-41725 [0,2,0,0,0,0|0,0,2]=4 78 B5R0.1 C[C@@H](N)COC AK-72611 [0,2,0,0,0,0|0,0,2]=4 79 B5R0.1 C[C@@H](O)CCO AK-86774 [0,2,0,0,0,0|0,0,2]=4 80 B5R0.1 C[C@H](N)CC#N AK173140 [0,2,0,0,0,0|1,0,1]=4 81 B5R0.1 C[C@H](N)CCC AK171191 [0,2,0,0,0,0|1,0,1]=4 82 B5R0.1 C[C@H](N)CCO AK-41726 [0,2,0,0,0,0|0,0,2]=4 83 B5R0.1 N=C(N)COC AK-86295 [0,2,0,0,0,0|1,0,0]=3 84 B5R0.1 NCCC(N)=O AK-26218 [0,2,0,0,0,0|0,0,0]=2 85 B5R0.1 NCCC(O)=O AK-41261 [0,2,0,0,0,0|0,0,0]=2 86 B5R0.1 NOCC(C)=C AK550273 [0,2,0,0,0,0|2,0,0]=4 87 B5R0.1 NOCC(C)C AK-83418 [0,2,0,0,0,0|0,0,2]=4 88 B5R0.1 O=C(N)CSC AK-34209 [0,2,0,0,0,0|0,0,0]=2 89 B5R0.1 O=CCN(C)C AK136086 [0,2,0,0,0,0|0,0,0]=2 90 B5R0.1 O=CCN(C)C AK172998 [0,2,0,0,0,0|0,0,0]=2 91 B5R0.1 O=P(CCN)O AK477259 [0,2,0,0,0,0|1,0,0]=3 92 B5R0.1 [O+](=C(N)N)CC AK-50388 [0,2,0,0,0,0|1,0,0]=3 93 B5R0.3 BrCC(=C)CBr AK101659 [0,2,0,0,0,0|2,0,0]=4 94 B5R0.3 C(C(CN)O)N AK-49066 [0,2,0,0,0,0|1,0,1]=4 95 B5R0.3 C(C(CO)=C)O AK-73078 [0,2,0,0,0,0|1,0,1]=4 96 B5R0.3 C=CC(NC)=O AK115593 [0,2,0,0,0,0|1,0,0]=3 97 B5R0.3 C=C[C@H](N)CO AK-78923 [0,2,0,0,0,0|1,0,0]=3 98 B5R0.3 CC(CCl)CBr AK112650 [0,2,0,0,0,0|1,0,1]=4 99 B5R0.3 CCC(CN)=O AK-38468 [0,2,0,0,0,0|0,0,0]=2 100 B5R0.3 CCC(CO)=O AK149491 [0,2,0,0,0,0|0,0,0]=2 101 B5R0.3 CCC(N)CO AK-57405 [0,2,0,0,0,0|0,0,2]=4 102 B5R0.3 CC[C@@H](O)CO AK110229 [0,2,0,0,0,0|0,0,2]=4 103 B5R0.3 CC[C@H](N)CO AK-86460 [0,2,0,0,0,0|0,0,2]=4 104 B5R0.3 CC[C@H](O)CO AK110230 [0,2,0,0,0,0|0,0,2]=4 105 B5R0.3 CNC(=O)CCl AK-82796 [0,2,0,0,0,0|1,0,0]=3 106 B5R0.3 C[C@@H](OC)CN AK153940 [0,2,0,0,0,0|1,0,1]=4 107 B5R0.3 NCC(OC)=O AK-43994 [0,2,0,0,0,0|1,0,0]=3 108 B5R0.3 NNC(=O)CO AK-89508 [0,2,0,0,0,0|1,0,0]=3 109 B5R0.3 NNC(OC)=O AK109362 [0,2,0,0,0,0|1,0,0]=3 110 B5R0.3 NOC(C=C)C AK550274 [0,2,0,0,0,0|1,0,0]=3 111 B5R0.3 O=C(CO)CO AK-46682 [0,2,0,0,0,0|1,0,0]=3 112 B5R0.3 O=C(OC)CO AK-98661 [0,2,0,0,0,0|1,0,0]=3 113 B5R0.3 O=C[C@H](O)CO AK122382 [0,2,0,0,0,0|0,0,0]=2 114 B5R0.3 OC(CCl)CN AK123258 [0,2,0,0,0,0|1,0,1]=4 115 B5R0.3 OC[C@@H](O)CN AK-35849 [0,2,0,0,0,0|0,0,2]=4 116 B5R0.3 OC[C@H](O)CN AK-36032 [0,2,0,0,0,0|0,0,2]=4 117 B5R0.3 O[C@H](CCl)CN AK123304 [0,2,0,0,0,0|1,0,1]=4 118 B5R0.4 C([S](=O)(=O)N)C AK-46734 [0,2,0,0,0,0|1,0,0]=3 119 B5R0.4 CC(C)(C)CN AK-64580 [0,2,0,0,0,0|1,0,1]=4 120 B5R0.4 CC(C)(C)ON AK110566 [0,2,0,0,0,0|2,0,0]=4 121 B5R0.4 CC(C)(N)C#N AK-76956 [0,2,0,0,0,0|1,0,1]=4 122 B5R0.4 CC(O)(C)CN AK-37803 [0,2,0,0,0,0|1,0,1]=4 123 B5R0.4 CC(O)(C)CO AK112021 [0,2,0,0,0,0|0,0,2]=4 124 B5R0.4 CS(=O)(OC)=O AK114353 [0,2,0,0,0,0|2,0,0]=4 125 B5R0.4 C[S](=O)(=O)NC AK-44250 [0,2,0,0,0,0|2,0,0]=4 126 B5R0.4 F[B-](F)(CC)F AK185635 [0,2,0,0,0,0|2,0,0]=4 127 B5R0.4 NCC(F)(F)C AK-35117 [0,2,0,0,0,0|1,0,1]=4 128 B5R0.4 NCP(O)(O)=O AK384725 [0,2,0,0,0,0|2,0,0]=4 129 B5R0.4 NNC(C)(C)C AK113700 [0,2,0,0,0,0|2,0,0]=4 130 B5R0.4 ONC(C)(C)C AK-47440 [0,2,0,0,0,0|1,0,1]=4 131 B5R0.4 ONC(C)(C)C AK118975 [0,2,0,0,0,0|1,0,1]=4 132 B5R0.5 C(C(=O)O)(=O)O AK-40231 [0,2,0,0,0,0|1,0,1]=4 133 B5R0.5 C=C(F)C(O)=O AK107642 [0,2,0,0,0,0|0,0,2]=4 134 B5R0.5 CC(B(O)O)C AK-46096 [0,2,0,0,0,0|1,0,1]=4 135 B5R0.5 CC(C)C(N)=O AK-80490 [0,2,0,0,0,0|0,0,0]=2 136 B5R0.5 CC(O)C([O-])=O AK114515 [0,2,0,0,0,0|0,0,0]=2 137 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [0,2,0,0,0,0|0,0,0]=2 138 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [0,2,0,0,0,0|0,0,0]=2 139 B5R0.5 C[C@H](N)C(N)=O AK-46287 [0,2,0,0,0,0|0,0,0]=2 140 B5R0.5 C[C@H](O)C([O-])=O AK121770 [0,2,0,0,0,0|0,0,0]=2 141 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [0,2,0,0,0,0|0,0,0]=2 142 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [0,2,0,0,0,0|0,0,0]=2 143 B5R0.5 N[C@@H](C)C(O)=O AK650445 [0,2,0,0,0,0|0,0,0]=2 144 B5R0.5 O=C(O)C(O)=O AK116416 [0,2,0,0,0,0|1,0,1]=4 145 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [0,2,0,0,0,0|1,0,0]=3 146 B5R0.5 O=C([O-])C([O-])=O AK112218 [0,2,0,0,0,0|1,0,1]=4 147 B5R0.2 BrCCCC#N AK110352 [0,2,0,0,0,0|1,0,1]=4 148 B5R0.2 C(CCN)CN AK-46742 [0,2,0,0,0,0|1,0,1]=4 149 B5R0.2 C=CCCCO AK325629 [0,2,0,0,0,0|1,0,0]=3 150 B5R0.2 CNOCCN AK155896 [0,2,0,0,0,0|1,0,1]=4 151 B5R0.2 ClCCCCBr AK105174 [0,2,0,0,0,0|1,0,1]=4 152 B5R0.2 ICCCCCl AK116716 [0,2,0,0,0,0|1,0,1]=4 153 B5R0.2 ICCCCI AK112667 [0,2,0,0,0,0|1,0,1]=4 154 B5R0.2 N#CCCNC AK116969 [0,2,0,0,0,0|1,0,1]=4 155 B5R0.2 N#CCCNN AK129289 [0,2,0,0,0,0|1,0,1]=4 156 B5R0.2 N#CCCOC AK-46138 [0,2,0,0,0,0|1,0,1]=4 157 B5R0.2 NCCCCBr AK-51681 [0,2,0,0,0,0|1,0,1]=4 158 B5R0.2 NOCCCC AK-85835 [0,2,0,0,0,0|0,0,2]=4 159 B5R0.2 OCCCCN AK-58038 [0,2,0,0,0,0|0,0,2]=4 160 B5R0.2 OCCCNC AK112615 [0,2,0,0,0,0|0,0,2]=4 161 B5R1.2 FC1CNC1 AK-35869 [0,1,0,1,0,0|1,0,1]=4 162 B5R1.2 IC1COC1 AK115961 [0,1,0,1,0,0|0,0,2]=4 163 B5R1.2 NC1CNC1 AK-32674 [0,1,0,1,0,0|1,0,1]=4 164 B5R1.2 NC1COC1 AK-49035 [0,1,0,1,0,0|0,0,2]=4 165 B5R1.2 NC1COC1 AK122281 [0,1,0,1,0,0|0,0,2]=4 166 B5R1.2 O1CC(C1)=O AK-32211 [0,1,0,1,0,0|0,0,0]=2 167 B5R1.2 O=C1CNC1 AK-59488 [0,1,0,1,0,0|0,0,0]=2 168 B5R1.2 O=C1CSC1 AK-41121 [0,1,0,1,0,0|0,0,0]=2 169 B5R1.2 O=C1NCC1 AK-36897 [0,1,0,1,0,0|0,0,0]=2 170 B5R1.2 OC1CNC1 AK-25536 [0,1,0,1,0,0|0,0,2]=4 171 B5R1.2 OC1COC1 AK-32210 [0,1,0,1,0,0|0,0,2]=4 172 B5R1.3 CNC1CC1 AK-50625 [0,1,0,1,0,0|1,0,1]=4 173 B5R1.3 NNC1CC1 AK-77851 [0,1,0,1,0,0|1,0,1]=4 174 B5R1.4 N[C@H]1[C@H](F)C1 AK184204 [0,1,0,1,0,0|1,0,1]=4 175 B5R1.4 N[C@H]1[C@H](N)C1 AK-67653 [0,1,0,1,0,0|1,0,1]=4 176 B5R1.5 NC1(C)CC1 AK-51148 [0,1,0,1,0,0|1,0,1]=4 177 B5R1.1 N1CC=CC1 AK-35945 [0,1,0,1,0,0|1,0,0]=3 178 B5R1.1 S1CNCC1 AK340267 [0,1,0,1,0,0|0,1,1]=4