0 B6R0.1 C#CC(=O)OCC 35931 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 C#C\C(C)=C/CO D70132 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.1 C=CC(=O)NCC AB9195 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.1 C=C[C@@H](O)CCC D90922 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.1 CCCC(=O)CC D90801 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.1 CCCC(=O)NN O11707 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 CCCC(=O)SC D91533 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 CCC[C@H](C)CCl D89415 [0,0,0,0,0,0|1,0,3]=4 8 B6R0.1 CCNC(=S)NN D97435 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.1 CCOC(=N)CC W15737 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.1 CCOC(=O)CN C93496 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.1 CCOC(=O)CO 39380 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.1 CCOC(=O)CS F21271 [0,0,0,0,0,0|2,1,1]=4 13 B6R0.1 CCOC(=O)NC D91332 [0,0,0,0,0,0|4,0,0]=4 14 B6R0.1 CCOC(=O)NN D77690 [0,0,0,0,0,0|4,0,0]=4 15 B6R0.1 CCOC(=O)OC A11149 [0,0,0,0,0,0|4,0,0]=4 16 B6R0.1 CCO[C@@H](C)CC D88933 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.1 CCO\C(C)=N\O 23036 [0,0,0,0,0,0|2,0,1]=3 18 B6R0.1 CCO\C(C)=N\O H10740 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.1 CN(C=O)CCO AC2477 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.1 C\C(=C/N=O)NO 74110 [0,0,0,0,0,0|3,0,1]=4 21 B6R0.1 C\C=C\C(=O)CC 74326 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 C=C(C)CCBr 80247 [1,0,0,0,0,0|1,0,1]=3 23 B5R0.1 C=C(C)OCC 78535 [1,0,0,0,0,0|1,0,0]=2 24 B5R0.1 C=CNC(C)=O D92786 [1,0,0,0,0,0|1,0,2]=4 25 B5R0.1 CC#CC(=O)O 66664 [1,0,0,0,0,0|1,0,2]=4 26 B5R0.1 CC(=O)CC#N 88909 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.1 CC(=O)CCCl F20480 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 CC(=O)CCO 55787 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 CC(=O)NCO FD10622 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.1 CC(=O)OCBr A12670 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.1 CC(=O)OCCl D78132 [1,0,0,0,0,0|2,0,0]=3 32 B5R0.1 CC(=O)\C=N\O D72887 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.1 CC(C)=CC=O 23180 [1,0,0,0,0,0|1,0,2]=4 34 B5R0.1 CC(C)=CCBr 75658 [1,0,0,0,0,0|1,0,1]=3 35 B5R0.1 CC(C)=CCO F20316 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.1 CC=C[C@H](C)O D84201 [1,0,0,0,0,0|0,0,3]=4 37 B5R0.1 CCCC(=N)N W10324 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 CCCC(=O)[O-] D84277 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.1 CCCC(N)=O D70204 [1,0,0,0,0,0|1,0,1]=3 40 B5R0.1 CCC[C@H](C)N 28967 [1,0,0,0,0,0|1,0,2]=4 41 B5R0.1 CCC[C@H](C)O RB3003 [1,0,0,0,0,0|0,0,3]=4 42 B5R0.1 CCC[C@H](C)O T72186 [1,0,0,0,0,0|0,0,3]=4 43 B5R0.1 CCC[N+](=O)[O-] D97683 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.1 CCNC(C)=O AC2513 [1,0,0,0,0,0|1,0,0]=2 45 B5R0.1 CCNC(C)C D77967 [1,0,0,0,0,0|1,0,2]=4 46 B5R0.1 CCNC(N)=O D95291 [1,0,0,0,0,0|2,0,0]=3 47 B5R0.1 CCOC(=S)[S-] D78138 [1,0,0,0,0,0|2,1,0]=4 48 B5R0.1 CCOC(=S)[S-] D90455 [1,0,0,0,0,0|2,1,0]=4 49 B5R0.1 CCOC(C)=N D70134 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.1 CCOC(N)=O F21294 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.1 CCO[SiH](C)C I11477 [1,0,0,0,0,0|1,1,1]=4 52 B5R0.1 CCSC(=N)N D86401 [1,0,0,0,0,0|3,0,0]=4 53 B5R0.1 CCSC(C)=O H11301 [1,0,0,0,0,0|1,0,0]=2 54 B5R0.1 CC[O+]=C(N)N 35842 [1,0,0,0,0,0|3,0,0]=4 55 B5R0.1 CNCC(=O)O 73735 [1,0,0,0,0,0|2,0,1]=4 56 B5R0.1 CNCC(=O)O AC7804 [1,0,0,0,0,0|2,0,1]=4 57 B5R0.1 CNCC(N)=O A11560 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.1 COCC(=O)Cl D78222 [1,0,0,0,0,0|2,0,1]=4 59 B5R0.1 COCC(=O)O D77874 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.1 COCC(C)=O D91400 [1,0,0,0,0,0|1,0,1]=3 61 B5R0.1 COCC(N)=O F20983 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.1 CSCC(=O)O F15988 [1,0,0,0,0,0|2,0,1]=4 63 B5R0.1 CSCC(N)=O 23231 [1,0,0,0,0,0|2,0,1]=4 64 B5R0.1 CSC[S@](C)=O 63104 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.1 C\C(N)=C/C#N F19804 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.1 C\C=C\C(=O)Cl D78102 [1,0,0,0,0,0|1,0,1]=3 67 B5R0.1 C\C=C\C(=O)Cl F20351 [1,0,0,0,0,0|1,0,1]=3 68 B5R0.1 C\C=C\C(=O)O RB8002 [1,0,0,0,0,0|1,0,1]=3 69 B5R0.1 C\C=C\C(C)=O F17125 [1,0,0,0,0,0|0,0,1]=2 70 B5R0.1 NC(=O)CCBr C16124 [1,0,0,0,0,0|2,0,1]=4 71 B5R0.1 NCCC(N)=O F13534 [1,0,0,0,0,0|2,0,1]=4 72 B5R0.1 O=C(Cl)CCBr D88890 [1,0,0,0,0,0|2,0,1]=4 73 B5R0.1 O=C(Cl)OCCl H11933 [1,0,0,0,0,0|3,0,0]=4 74 B5R0.1 O=C(O)CCBr P17146 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.1 O=C(O)CCF 71324 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.1 O=C(O)CCI D91073 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 O=C(O)CCO 77998 [1,0,0,0,0,0|2,0,1]=4 78 B5R0.1 O=C(O)CCS AT21041 [1,0,0,0,0,0|2,0,1]=4 79 B5R0.1 O=C(O)\C=C/Cl H10108 [1,0,0,0,0,0|2,0,1]=4 80 B5R0.2 BrC\C=C\CBr D72529 [1,0,0,0,0,0|2,0,1]=4 81 B5R0.2 BrC\C=C\CBr F16803 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.2 CC\C=C\C#N D92033 [1,0,0,0,0,0|1,0,1]=3 83 B5R0.2 CC\C=C\C=O 11553 [1,0,0,0,0,0|0,0,0]=1 84 B5R0.2 C\C=C/CCC D90857 [1,0,0,0,0,0|1,0,1]=3 85 B5R0.2 NC\C=C/CCl C11378 [1,0,0,0,0,0|2,0,1]=4 86 B5R0.2 OC\C=C/CO D70059 [1,0,0,0,0,0|1,0,2]=4 87 B5R0.2 OC\C=C\CO 70835 [1,0,0,0,0,0|1,0,2]=4 88 B5R0.3 C=CC(=O)NC AB9590 [1,0,0,0,0,0|3,0,0]=4 89 B5R0.3 C=C[C@@H](O)CC F15421 [1,0,0,0,0,0|2,0,1]=4 90 B5R0.3 CCC(=N)NO 22901 [1,0,0,0,0,0|2,0,1]=4 91 B5R0.3 CCC(=O)CBr F10475 [1,0,0,0,0,0|2,0,1]=4 92 B5R0.3 CCC(=O)CO C75383 [1,0,0,0,0,0|1,0,2]=4 93 B5R0.3 CCC(=O)NC D91338 [1,0,0,0,0,0|3,0,0]=4 94 B5R0.3 CCC(=O)NN 20641 [1,0,0,0,0,0|3,0,0]=4 95 B5R0.3 CCN(C)CC D97580 [1,0,0,0,0,0|2,0,1]=4 96 B5R0.3 CC[C@H](C)CBr A10884 [1,0,0,0,0,0|1,0,2]=4 97 B5R0.3 CC[C@H](C)CCl D89411 [1,0,0,0,0,0|1,0,2]=4 98 B5R0.3 CC[C@H](C)CI D80608 [1,0,0,0,0,0|1,0,2]=4 99 B5R0.3 CC[C@H](C)CN F16114 [1,0,0,0,0,0|1,0,2]=4 100 B5R0.3 CC[C@H](C)CO 88664 [1,0,0,0,0,0|0,0,3]=4 101 B5R0.3 CC[C@H](C)CS D91431 [1,0,0,0,0,0|0,1,2]=4 102 B5R0.3 CC[C@H](C)NC D95752 [1,0,0,0,0,0|2,0,1]=4 103 B5R0.3 CC[C@H](C)NN 72197 [1,0,0,0,0,0|2,0,1]=4 104 B5R0.3 CON(C)C=O F11046 [1,0,0,0,0,0|2,0,0]=3 105 B5R0.3 CS\C(C)=N\O A11022 [1,0,0,0,0,0|2,0,1]=4 106 B5R0.3 O=CC(Br)C=O 23170 [1,0,0,0,0,0|2,0,1]=4 107 B5R0.3 O=CC(Cl)C=O A11058 [1,0,0,0,0,0|2,0,1]=4 108 B7R0.2 C=CC(=O)NC(C)C D70366 [0,1,0,0,0,0|3,0,0]=4 109 B7R0.2 C\C(C=O)=C/N(C)C O10882 [0,1,0,0,0,0|1,0,0]=2 110 B7R0.3 C=CC(=O)NCCN S10694 [0,1,0,0,0,0|3,0,0]=4 111 B7R0.3 C=CC(=O)NCCO D78367 [0,1,0,0,0,0|3,0,0]=4 112 B7R0.3 C=CC(=O)OCCO D78194 [0,1,0,0,0,0|3,0,0]=4 113 B7R0.3 CC\C=C\C(=O)OC S12000 [0,1,0,0,0,0|3,0,0]=4 114 B7R0.5 C=C(Br)C(=O)OCC AB9222 [0,1,0,0,0,0|3,0,0]=4 115 B7R0.5 CCCN(C)C(=O)Cl AC2466 [0,1,0,0,0,0|1,0,1]=3 116 B7R0.5 CCC[C@H](C)C(=O)O D78086 [0,1,0,0,0,0|0,0,2]=3 117 B7R0.5 CCC[C@H](N)C(=O)O 27282 [0,1,0,0,0,0|1,0,2]=4 118 B7R0.5 CCC[C@H](N)C(=O)O 73286 [0,1,0,0,0,0|1,0,2]=4 119 B7R0.5 CCC[C@H](N)C(=O)O D70899 [0,1,0,0,0,0|1,0,2]=4 120 B7R0.5 CCOC(=O)C(=O)O C75898 [0,1,0,0,0,0|2,0,0]=3 121 B7R0.5 CCOC(=O)C(=O)[O-] D90598 [0,1,0,0,0,0|2,0,0]=3 122 B7R0.5 CCOC(=O)C(C)=O D72526 [0,1,0,0,0,0|2,0,0]=3 123 B7R0.5 CCOC(=O)C(N)=O C13633 [0,1,0,0,0,0|2,0,0]=3 124 B7R0.5 CCOC(=O)C(N)=S 35744 [0,1,0,0,0,0|2,1,0]=4 125 B7R0.5 CC\C=C(/C)C(=O)O D78175 [0,1,0,0,0,0|0,0,0]=1 126 B7R0.5 CO\N=C(/C)C(=O)O D81198 [0,1,0,0,0,0|2,0,0]=3 127 B7R0.7 C=CCC(=O)OCC 74919 [0,1,0,0,0,0|3,0,0]=4 128 B7R0.7 CCOC(=O)\C=C/Br T70763 [0,1,0,0,0,0|3,0,0]=4 129 B7R0.7 CCOC(=O)\C=C/I D81841 [0,1,0,0,0,0|3,0,0]=4 130 B7R0.7 CCOC(=O)\C=C\I 72163 [0,1,0,0,0,0|3,0,0]=4 131 B7R0.7 CCOC(=O)\C=C\[O-] P20682 [0,1,0,0,0,0|2,0,1]=4 132 B7R0.7 CCO\C(C)=N\C#N C10080 [0,1,0,0,0,0|2,0,1]=4 133 B7R0.7 CCO\C([O-])=C\C=O 95730 [0,1,0,0,0,0|2,0,0]=3 134 B7R0.10 CCC(=O)C(=O)CC D90906 [0,1,0,0,0,0|2,0,1]=4 135 B7R0.10 CCC(=O)C(=O)OC F16310 [0,1,0,0,0,0|3,0,0]=4 136 B7R0.10 CCC(=O)N(C)OC AR3350 [0,1,0,0,0,0|3,0,0]=4 137 B7R0.10 C\C=C(/Br)C(=O)OC 69499 [0,1,0,0,0,0|3,0,0]=4 138 B7R0.11 C=C[Si](C)(C)OCC 23153 [0,1,0,0,0,0|2,1,0]=4 139 B7R1.1 COC1=NCCC1 O11464 [0,0,0,1,0,0|3,0,0]=4 140 B7R1.1 O=CC1=CC=CN1 61406 [0,0,0,1,0,0|1,0,2]=4 141 B7R1.1 O=CC1=CC=CS1 AC8106 [0,0,0,1,0,0|1,0,2]=4 142 B7R1.1 O=CC1=CCC=C1 F14116 [0,0,0,1,0,0|0,0,2]=3 143 B7R1.1 O=CC1=CN=CN1 30100 [0,0,0,1,0,0|2,0,1]=4 144 B7R1.1 O=CC1=CN=CS1 66596 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.1 O=CC1=CNC=C1 65470 [0,0,0,1,0,0|1,0,2]=4 146 B7R1.1 O=CC1=CNC=N1 CL2201 [0,0,0,1,0,0|2,0,1]=4 147 B7R1.1 O=CC1=CNN=C1 24998 [0,0,0,1,0,0|2,0,1]=4 148 B7R1.1 O=CC1=CNN=C1 38080 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.1 O=CC1=COC=C1 61504 [0,0,0,1,0,0|1,0,2]=4 150 B7R1.1 O=CC1=COC=N1 25504 [0,0,0,1,0,0|2,0,1]=4 151 B7R1.1 O=CC1=CSC=C1 24023 [0,0,0,1,0,0|1,0,2]=4 152 B7R1.1 O=CC1=CSC=N1 66630 [0,0,0,1,0,0|2,0,1]=4 153 B7R1.1 O=CC1=NNC=C1 BL001484 [0,0,0,1,0,0|2,0,1]=4 154 B7R1.1 O=CC1CCCC1 H11353 [0,0,0,1,0,0|0,0,2]=3 155 B7R1.1 O=CN1CCCC1 D83491 [0,0,0,1,0,0|1,0,1]=3 156 B7R1.1 O=C[C@H]1CCOC1 I10170 [0,0,0,1,0,0|1,0,2]=4 157 B7R1.1 O=NN1CCCC1 D82025 [0,0,0,1,0,0|2,0,1]=4 158 B7R1.1 ON=C1CCCC1 FD9020 [0,0,0,1,0,0|1,0,2]=4 159 B7R1.2 CC1=CC(Br)=CS1 33723 [0,0,0,1,0,0|1,1,1]=4 160 B7R1.2 CC1=CC(C)=NN1 P19711 [0,0,0,1,0,0|2,0,1]=4 161 B7R1.2 CC1=CC(C)=NO1 75710 [0,0,0,1,0,0|1,0,2]=4 162 B7R1.2 CC1=CC=C(C)N1 O10615 [0,0,0,1,0,0|2,0,1]=4 163 B7R1.2 CC1=CC=C(C)S1 F11266 [0,0,0,1,0,0|2,0,1]=4 164 B7R1.2 CC1=CN(C)N=C1 29067 [0,0,0,1,0,0|2,0,0]=3 165 B7R1.2 CC1=CN=C(C)S1 33730 [0,0,0,1,0,0|2,0,1]=4 166 B7R1.2 CC1=CNC(C)=C1 28362 [0,0,0,1,0,0|1,0,1]=3 167 B7R1.2 CC1=CNC(C)=N1 23196 [0,0,0,1,0,0|2,0,1]=4 168 B7R1.2 CC1=COC(C)=N1 T71266 [0,0,0,1,0,0|1,0,2]=4 169 B7R1.2 CC1=CSC(C)=N1 O10604 [0,0,0,1,0,0|1,1,1]=4 170 B7R1.2 CC1=NN(C)C=C1 81639 [0,0,0,1,0,0|3,0,0]=4 171 B7R1.2 CN1C=C(Br)C=N1 54470 [0,0,0,1,0,0|3,0,0]=4 172 B7R1.2 CN1C=C(Cl)C=N1 23811 [0,0,0,1,0,0|3,0,0]=4 173 B7R1.2 CN1C=C(I)C=N1 67386 [0,0,0,1,0,0|3,0,0]=4 174 B7R1.2 CN1C=C(N)C=N1 26879 [0,0,0,1,0,0|3,0,0]=4 175 B7R1.2 CN1C=C(N)C=N1 CL4553 [0,0,0,1,0,0|3,0,0]=4 176 B7R1.2 CN1C=C(N)C=N1 O10423 [0,0,0,1,0,0|3,0,0]=4 177 B7R1.2 CN1C=C[N+](C)=C1 39108 [0,0,0,1,0,0|3,0,0]=4 178 B7R1.2 CN1C=C[N+](C)=C1 A11308 [0,0,0,1,0,0|3,0,0]=4 179 B7R1.2 CN1C=C[N+](C)=C1 AC8878 [0,0,0,1,0,0|3,0,0]=4 180 B7R1.2 CN1C=C[N+](C)=C1 D90161 [0,0,0,1,0,0|3,0,0]=4 181 B7R1.2 CN1C=C[N+](C)=C1 D90386 [0,0,0,1,0,0|3,0,0]=4 182 B7R1.3 BrC1=CCCCC1 N12373 [0,0,0,1,0,0|2,0,1]=4 183 B7R1.3 CC1=CCCCC1 H10759 [0,0,0,1,0,0|1,0,1]=3 184 B7R1.3 CC1=CCCNC1 39250 [0,0,0,1,0,0|1,0,1]=3 185 B7R1.3 CC1=CCNCC1 39249 [0,0,0,1,0,0|2,0,1]=4 186 B7R1.3 CC1=CN=CN=C1 24009 [0,0,0,1,0,0|2,0,1]=4 187 B7R1.3 CC1=CN=NC=C1 23588 [0,0,0,1,0,0|2,0,1]=4 188 B7R1.3 O=C1C=CCCO1 71011 [0,0,0,1,0,0|3,0,0]=4 189 B7R1.4 C=C1CCOC1=O FD18014 [0,0,0,1,0,0|1,0,2]=4 190 B7R1.4 CC1=C(Br)SC=C1 21728 [0,0,0,1,0,0|2,0,1]=4 191 B7R1.4 CC1=C(C)OC=C1 F30226 [0,0,0,1,0,0|2,0,1]=4 192 B7R1.4 CC1=C(Cl)SC=C1 F11210 [0,0,0,1,0,0|2,0,1]=4 193 B7R1.4 CC1=CNC=C1C 39170 [0,0,0,1,0,0|2,0,1]=4 194 B7R1.4 CC1=CNN=C1Br 38069 [0,0,0,1,0,0|3,0,0]=4 195 B7R1.4 CC1=CNN=C1C 23641 [0,0,0,1,0,0|3,0,0]=4 196 B7R1.4 CC1=CNN=C1C F16140 [0,0,0,1,0,0|3,0,0]=4 197 B7R1.4 CC1=CSC=C1Br 77987 [0,0,0,1,0,0|2,0,1]=4 198 B7R1.4 CC1=CSC=C1C F14672 [0,0,0,1,0,0|2,0,1]=4 199 B7R1.4 CN1CCCC1=O D78116 [0,0,0,1,0,0|1,0,1]=3 200 B7R1.4 CN1CCCC1=S F16372 [0,0,0,1,0,0|1,1,1]=4 201 B7R1.4 CN1CCOC1=O 70761 [0,0,0,1,0,0|2,0,1]=4 202 B7R1.4 CN1N=CCC1=O O10424 [0,0,0,1,0,0|2,0,1]=4 203 B7R1.4 C[C@@H]1OCCC1=O O10840 [0,0,0,1,0,0|1,0,1]=3 204 B7R1.4 C[C@@H]1SCCC1=O AC7518 [0,0,0,1,0,0|1,0,1]=3 205 B7R1.4 C[C@H]1CCCC1=O 29606 [0,0,0,1,0,0|0,0,2]=3 206 B7R1.4 C[C@H]1CCOC1=O D70164 [0,0,0,1,0,0|1,0,2]=4 207 B7R1.4 NN1CCCC1=O 67417 [0,0,0,1,0,0|2,0,1]=4 208 B7R1.4 O=C1CCC=C1Br D82390 [0,0,0,1,0,0|1,0,0]=2 209 B7R1.4 O=C1CCC=C1O 25221 [0,0,0,1,0,0|1,0,0]=2 210 B7R1.4 O=C1CCC[C@@H]1Cl F10995 [0,0,0,1,0,0|1,0,2]=4 211 B7R1.25 CC1(C=O)COC1 32887 [0,0,0,1,0,0|1,0,2]=4 212 B4R0.1 C#CC(C)=O F52495 [2,0,0,0,0,0|0,0,2]=4 213 B4R0.1 C=C(Br)CBr F15445 [2,0,0,0,0,0|2,0,0]=4 214 B4R0.1 C=C(Br)CO D84296 [2,0,0,0,0,0|2,0,0]=4 215 B4R0.1 C=C(C)C=O H10713 [2,0,0,0,0,0|0,0,0]=2 216 B4R0.1 C=C(C)CBr 29319 [2,0,0,0,0,0|1,0,0]=3 217 B4R0.1 C=C(C)CN 29496 [2,0,0,0,0,0|1,0,0]=3 218 B4R0.1 C=C(C)CO H10780 [2,0,0,0,0,0|1,0,0]=3 219 B4R0.1 C=C(Cl)CCl D97733 [2,0,0,0,0,0|2,0,0]=4 220 B4R0.1 C=CC(=O)[O-] D88317 [2,0,0,0,0,0|1,0,1]=4 221 B4R0.1 C=CC(=O)[O-] H10710 [2,0,0,0,0,0|1,0,1]=4 222 B4R0.1 CC(=O)CBr 76485 [2,0,0,0,0,0|1,0,0]=3 223 B4R0.1 CC(=O)CN 24448 [2,0,0,0,0,0|1,0,0]=3 224 B4R0.1 CC(=O)NBr 70825 [2,0,0,0,0,0|2,0,0]=4 225 B4R0.1 CC(=O)NN AB6005 [2,0,0,0,0,0|2,0,0]=4 226 B4R0.1 CC(=O)NO 78370 [2,0,0,0,0,0|2,0,0]=4 227 B4R0.1 CC(C)=CBr 29237 [2,0,0,0,0,0|1,0,0]=3 228 B4R0.1 CC(C)=NO D70154 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.1 CCC(=N)N 65202 [2,0,0,0,0,0|2,0,0]=4 230 B4R0.1 CCC(N)=O O12053 [2,0,0,0,0,0|1,0,0]=3 231 B4R0.1 CCC(N)=S AT14776 [2,0,0,0,0,0|1,1,0]=4 232 B4R0.1 CC[C@H](C)O 70716 [2,0,0,0,0,0|0,0,2]=4 233 B4R0.1 CC[C@H](C)O 70832 [2,0,0,0,0,0|0,0,2]=4 234 B4R0.1 CC[S@](=O)[O-] F16489 [2,0,0,0,0,0|2,0,0]=4 235 B4R0.1 CN(C)C=S 70822 [2,0,0,0,0,0|1,1,0]=4 236 B4R0.1 CN(C)N=O AT21751 [2,0,0,0,0,0|2,0,0]=4 237 B4R0.1 CNC(=O)Cl D81983 [2,0,0,0,0,0|2,0,0]=4 238 B4R0.1 CNC(N)=O AC8061 [2,0,0,0,0,0|2,0,0]=4 239 B4R0.1 COC(N)=O D86342 [2,0,0,0,0,0|2,0,0]=4 240 B4R0.1 CSC(C)=O D82067 [2,0,0,0,0,0|1,0,0]=3 241 B4R0.1 C[N+](C)=CCl D89427 [2,0,0,0,0,0|2,0,0]=4 242 B4R0.1 NC(=O)CBr 35276 [2,0,0,0,0,0|2,0,0]=4 243 B4R0.1 NC(=O)CI 25452 [2,0,0,0,0,0|2,0,0]=4 244 B4R0.1 NC(=O)CO D77798 [2,0,0,0,0,0|2,0,0]=4 245 B4R0.1 NCC(=O)O D70890 [2,0,0,0,0,0|2,0,0]=4 246 B4R0.1 NCC(=O)O F21278 [2,0,0,0,0,0|2,0,0]=4 247 B4R0.1 NCC(=O)[O-] D70403 [2,0,0,0,0,0|2,0,0]=4 248 B4R0.1 NCC(=O)[O-] D77927 [2,0,0,0,0,0|2,0,0]=4 249 B4R0.1 NCC(=O)[O-] D84274 [2,0,0,0,0,0|2,0,0]=4 250 B4R0.1 NCC(=O)[O-] D95398 [2,0,0,0,0,0|2,0,0]=4 251 B4R0.1 NCC(N)=O 20652 [2,0,0,0,0,0|2,0,0]=4 252 B4R0.1 NCC(N)=O 58529 [2,0,0,0,0,0|2,0,0]=4 253 B4R0.1 O=C(Cl)CBr D87897 [2,0,0,0,0,0|2,0,0]=4 254 B4R0.1 O=C(O)CO D78078 [2,0,0,0,0,0|2,0,0]=4 255 B4R0.1 O=CC(=O)O D70821 [2,0,0,0,0,0|2,0,0]=4 256 B4R0.1 O=CC(=O)O F14188 [2,0,0,0,0,0|2,0,0]=4 257 B4R0.2 C=CCCBr D78125 [2,0,0,0,0,0|1,0,1]=4 258 B4R0.2 C=CCCC FD10489 [2,0,0,0,0,0|0,0,1]=3 259 B4R0.2 C=CCCCl 43989 [2,0,0,0,0,0|1,0,1]=4 260 B4R0.2 C=CCCN 68196 [2,0,0,0,0,0|1,0,1]=4 261 B4R0.2 C=CCCO P16638 [2,0,0,0,0,0|1,0,1]=4 262 B4R0.2 C=CCNC F21270 [2,0,0,0,0,0|1,0,1]=4 263 B4R0.2 C=CCOC D88491 [2,0,0,0,0,0|1,0,1]=4 264 B4R0.2 C=CCSC D88380 [2,0,0,0,0,0|1,0,1]=4 265 B4R0.2 C=COCC P19610 [2,0,0,0,0,0|1,0,0]=3 266 B4R0.2 CCCNC A10770 [2,0,0,0,0,0|1,0,1]=4 267 B4R0.2 CCNC=O F19558 [2,0,0,0,0,0|1,0,0]=3 268 B4R0.2 CCNCC D78025 [2,0,0,0,0,0|1,0,1]=4 269 B4R0.2 CCNCC D89842 [2,0,0,0,0,0|1,0,1]=4 270 B4R0.2 CCNCC D90318 [2,0,0,0,0,0|1,0,1]=4 271 B4R0.2 CCNOC D80678 [2,0,0,0,0,0|2,0,0]=4 272 B4R0.2 C\C=C/CC D91891 [2,0,0,0,0,0|0,0,0]=2 273 B4R0.2 C\C=C\OC 28751 [2,0,0,0,0,0|1,0,0]=3 274 B4R0.2 Cl\C=C\CCl A11332 [2,0,0,0,0,0|2,0,0]=4 275 B4R0.2 O=C[N-]C=O 78203 [2,0,0,0,0,0|2,0,0]=4 276 B6R0.2 CC(=O)NC(C)=O D97387 [1,1,0,0,0,0|1,0,1]=4 277 B6R0.2 CC(=O)NC(C)C N12028 [1,1,0,0,0,0|1,0,0]=3 278 B6R0.2 CC(=O)O[C@H](C)Br 39292 [1,1,0,0,0,0|1,0,0]=3 279 B6R0.2 CC(=O)SC(C)=O T70772 [1,1,0,0,0,0|1,0,1]=4 280 B6R0.2 CC(=O)[CH-]C(C)=O D78375 [1,1,0,0,0,0|0,0,2]=4 281 B6R0.2 CC(=O)[CH-]C(C)=O D82020 [1,1,0,0,0,0|0,0,2]=4 282 B6R0.2 CC(=O)[CH-]C(C)=O D82093 [1,1,0,0,0,0|0,0,2]=4 283 B6R0.2 CC(=O)[CH-]C(C)=O D82100 [1,1,0,0,0,0|0,0,2]=4 284 B6R0.2 CC(=O)[CH-]C(C)=O D88949 [1,1,0,0,0,0|0,0,2]=4 285 B6R0.2 CC(=O)\C=C(/C)[O-] E70001 [1,1,0,0,0,0|0,0,1]=3 286 B6R0.2 CC(=O)\C=C(\C)N A11050 [1,1,0,0,0,0|0,0,1]=3 287 B6R0.2 CC(=O)\C=C(\C)[O-] AC1284 [1,1,0,0,0,0|0,0,1]=3 288 B6R0.2 CC(=O)\C=C(\C)[O-] D70887 [1,1,0,0,0,0|0,0,1]=3 289 B6R0.2 CC(=O)\C=C(\C)[O-] D80380 [1,1,0,0,0,0|0,0,1]=3 290 B6R0.2 CC(=O)\C=C(\C)[O-] D91066 [1,1,0,0,0,0|0,0,1]=3 291 B6R0.2 CC(=O)\C=C(\C)[O-] D92375 [1,1,0,0,0,0|0,0,1]=3 292 B6R0.2 CC(=O)\C=C(\C)[O-] H10683 [1,1,0,0,0,0|0,0,1]=3 293 B6R0.2 CC(=O)\C=C(\C)[O-] H10696 [1,1,0,0,0,0|0,0,1]=3 294 B6R0.2 CC(=O)\C=C(\C)[O-] H11255 [1,1,0,0,0,0|0,0,1]=3 295 B6R0.2 CC(=O)\C=C(\C)[O-] H11309 [1,1,0,0,0,0|0,0,1]=3 296 B6R0.2 CC(=O)\C=C(\C)[O-] T70257 [1,1,0,0,0,0|0,0,1]=3 297 B6R0.2 CC(C)=CC(=O)O D78089 [1,1,0,0,0,0|1,0,1]=4 298 B6R0.2 CC(C)CC(=O)O D78213 [1,1,0,0,0,0|1,0,1]=4 299 B6R0.2 CC(C)OC(N)=O D81825 [1,1,0,0,0,0|2,0,0]=4 300 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [1,1,0,0,0,0|1,0,1]=4 301 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [1,1,0,0,0,0|1,0,1]=4 302 B6R0.2 C[C@H](Cl)OC(=O)Cl D78332 [1,1,0,0,0,0|2,0,0]=4 303 B6R0.2 C[C@H](N)CC(=O)O 62356 [1,1,0,0,0,0|1,0,1]=4 304 B6R0.2 C[C@H](N)CC(=O)O 62357 [1,1,0,0,0,0|1,0,1]=4 305 B6R0.2 C[C@H](N)CC(=O)O 62358 [1,1,0,0,0,0|1,0,1]=4 306 B6R0.2 C[C@H](N)CC(=O)O 62359 [1,1,0,0,0,0|1,0,1]=4 307 B6R0.2 C[C@H](N)CC(=O)O 62363 [1,1,0,0,0,0|1,0,1]=4 308 B6R0.2 C[C@H](O)CC(=O)O D84191 [1,1,0,0,0,0|1,0,1]=4 309 B6R0.2 C[C@H](O)CC(=O)O O10175 [1,1,0,0,0,0|1,0,1]=4 310 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [1,1,0,0,0,0|1,0,1]=4 311 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [1,1,0,0,0,0|1,0,1]=4 312 B6R0.3 C=C(Br)C(=O)OC 20801 [1,1,0,0,0,0|2,0,0]=4 313 B6R0.3 C=C(Cl)C(=O)OC AB9663 [1,1,0,0,0,0|2,0,0]=4 314 B6R0.3 C=C(F)C(=O)OC 35790 [1,1,0,0,0,0|2,0,0]=4 315 B6R0.3 CC(=O)C(=O)CBr 23277 [1,1,0,0,0,0|1,0,0]=3 316 B6R0.3 CC(=O)\C(C)=N\O F21281 [1,1,0,0,0,0|2,0,0]=4 317 B6R0.3 CCC(=O)C(=O)O O10846 [1,1,0,0,0,0|1,0,0]=3 318 B6R0.3 CCC(=O)C(=O)[O-] TD8090 [1,1,0,0,0,0|1,0,0]=3 319 B6R0.3 CCC(=O)N(C)C A10841 [1,1,0,0,0,0|1,0,1]=4 320 B6R0.3 CCC(=O)[C@H](C)Br T71350 [1,1,0,0,0,0|1,0,1]=4 321 B6R0.3 CCC(=S)N(C)C D81484 [1,1,0,0,0,0|1,0,1]=4 322 B6R0.3 CCN(C)C(=O)Cl F20387 [1,1,0,0,0,0|2,0,0]=4 323 B6R0.3 CC[C@H](Br)C(=O)Br D88666 [1,1,0,0,0,0|1,0,1]=4 324 B6R0.3 CC[C@H](Br)C(=O)Cl D89047 [1,1,0,0,0,0|1,0,1]=4 325 B6R0.3 CC[C@H](Br)C(=O)O P18633 [1,1,0,0,0,0|1,0,1]=4 326 B6R0.3 CC[C@H](Br)C(=O)O P18634 [1,1,0,0,0,0|1,0,1]=4 327 B6R0.3 CC[C@H](Br)C(N)=O F30757 [1,1,0,0,0,0|1,0,1]=4 328 B6R0.3 CC[C@H](C)C(=O)O 88657 [1,1,0,0,0,0|1,0,1]=4 329 B6R0.3 CC[C@H](C)C(=O)O 88663 [1,1,0,0,0,0|1,0,1]=4 330 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [1,1,0,0,0,0|1,0,1]=4 331 B6R0.3 CC[C@H](N)C(=O)O 11781 [1,1,0,0,0,0|1,0,1]=4 332 B6R0.3 CC[C@H](N)C(=O)O 23105 [1,1,0,0,0,0|1,0,1]=4 333 B6R0.3 CC[C@H](N)C(=O)O 25309 [1,1,0,0,0,0|1,0,1]=4 334 B6R0.3 CC[C@H](N)C(=O)O 80046 [1,1,0,0,0,0|1,0,1]=4 335 B6R0.3 CC[C@H](N)C(N)=O F11533 [1,1,0,0,0,0|1,0,1]=4 336 B6R0.3 CC[C@H](O)C(=O)O 24676 [1,1,0,0,0,0|1,0,1]=4 337 B6R0.3 CC[C@H](O)C(=O)O A11368 [1,1,0,0,0,0|1,0,1]=4 338 B6R0.3 CC[C@H](O)C(=O)O D90822 [1,1,0,0,0,0|1,0,1]=4 339 B6R0.3 CC[C@H](O)C(=O)[O-] S10336 [1,1,0,0,0,0|1,0,1]=4 340 B6R0.3 CC[C@H](O)C(=O)[O-] S10400 [1,1,0,0,0,0|1,0,1]=4 341 B6R0.3 CNC(=O)C(=O)O W11373 [1,1,0,0,0,0|2,0,0]=4 342 B6R0.3 COC(=O)C(=O)Cl 28805 [1,1,0,0,0,0|2,0,0]=4 343 B6R0.3 COC(=O)C(=O)[O-] S12240 [1,1,0,0,0,0|2,0,0]=4 344 B6R0.3 CON(C)C(C)=O O12025 [1,1,0,0,0,0|2,0,0]=4 345 B6R0.3 C\C=C(/C)C(=O)Cl F11166 [1,1,0,0,0,0|1,0,1]=4 346 B6R0.3 C\C=C(/C)C(=O)O D78012 [1,1,0,0,0,0|1,0,1]=4 347 B6R0.3 C\C=C(\C)C(=O)O 11732 [1,1,0,0,0,0|1,0,1]=4 348 B6R0.3 O=C(O)C(=O)CBr 21724 [1,1,0,0,0,0|2,0,0]=4 349 B6R0.4 C#CCOC(C)=O 36884 [1,1,0,0,0,0|1,0,1]=4 350 B6R0.4 C=C(C)CNCC D95542 [1,1,0,0,0,0|0,0,1]=3 351 B6R0.4 CC(=O)CCCCl D77754 [1,1,0,0,0,0|0,0,1]=3 352 B6R0.4 CC(=O)CCCO 24602 [1,1,0,0,0,0|0,0,1]=3 353 B6R0.4 CC(=O)NCCN D70867 [1,1,0,0,0,0|1,0,0]=3 354 B6R0.4 CC(=O)NCCO FD10637 [1,1,0,0,0,0|1,0,0]=3 355 B6R0.4 CC(=O)NCCS AT13754 [1,1,0,0,0,0|1,0,0]=3 356 B6R0.4 CC(=O)OCCBr C10198 [1,1,0,0,0,0|1,0,0]=3 357 B6R0.4 CC(=O)OCCCl D88201 [1,1,0,0,0,0|1,0,0]=3 358 B6R0.4 CC(=O)OCCO D88371 [1,1,0,0,0,0|1,0,0]=3 359 B6R0.4 CC(C)=CCCBr F19983 [1,1,0,0,0,0|0,0,1]=3 360 B6R0.4 CCC#CC(=O)O D84135 [1,1,0,0,0,0|1,0,1]=4 361 B6R0.4 CCCCC(=O)[O-] F16484 [1,1,0,0,0,0|1,0,1]=4 362 B6R0.4 CCCCC(N)=O A10835 [1,1,0,0,0,0|1,0,1]=4 363 B6R0.4 CCCNC(C)=O D97464 [1,1,0,0,0,0|0,0,1]=3 364 B6R0.4 CCCOC(N)=O F16337 [1,1,0,0,0,0|1,0,1]=4 365 B6R0.4 CCCSC(C)=O D92148 [1,1,0,0,0,0|0,0,1]=3 366 B6R0.4 CCSCC(=O)O D95699 [1,1,0,0,0,0|1,0,1]=4 367 B6R0.4 CC\C=C\C(=O)O D72497 [1,1,0,0,0,0|1,0,0]=3 368 B6R0.4 CC\C=C\C(=O)O P17755 [1,1,0,0,0,0|1,0,0]=3 369 B6R0.4 CNCCC(=O)O 29150 [1,1,0,0,0,0|1,0,1]=4 370 B6R0.4 CNCCC(=O)O C76064 [1,1,0,0,0,0|1,0,1]=4 371 B6R0.4 COCCC(=O)O F14687 [1,1,0,0,0,0|1,0,1]=4 372 B6R0.4 CO\C=C\C(C)=O D78013 [1,1,0,0,0,0|0,0,1]=3 373 B6R0.4 CO\C=C\C(C)=O F50213 [1,1,0,0,0,0|0,0,1]=3 374 B6R0.4 CSCCC(=O)O D87669 [1,1,0,0,0,0|1,0,1]=4 375 B6R0.4 CSCCC(C)=O D91573 [1,1,0,0,0,0|0,0,1]=3 376 B6R0.4 CSCOC(C)=O D88428 [1,1,0,0,0,0|1,0,0]=3 377 B6R0.4 C\C=C\CC(=O)O D92067 [1,1,0,0,0,0|1,0,1]=4 378 B6R0.4 NC(=O)NCCO C10765 [1,1,0,0,0,0|2,0,0]=4 379 B6R0.4 NCCCC(=O)O D70585 [1,1,0,0,0,0|1,0,1]=4 380 B6R0.4 NCCNC(N)=O D83060 [1,1,0,0,0,0|2,0,0]=4 381 B6R0.4 O=C(Cl)CCCBr P19996 [1,1,0,0,0,0|1,0,1]=4 382 B6R0.4 O=C(Cl)OCCCl AT19702 [1,1,0,0,0,0|2,0,0]=4 383 B6R0.4 O=C(O)CCCBr 20498 [1,1,0,0,0,0|1,0,1]=4 384 B6R0.4 O=C(O)CCCCl F19286 [1,1,0,0,0,0|1,0,1]=4 385 B6R0.4 O=C(O)CCCS F20547 [1,1,0,0,0,0|1,0,1]=4 386 B6R0.4 O=C(O)\C=C\CBr 84952 [1,1,0,0,0,0|1,0,1]=4 387 B6R0.5 CCOS(C)(=O)=O H10715 [1,1,0,0,0,0|2,0,0]=4 388 B6R0.6 CCCC=CC=O D78252 [1,1,0,0,0,0|0,0,0]=2 389 B6R0.6 CCC\C=C\CO D78301 [1,1,0,0,0,0|0,0,2]=4 390 B6R0.6 CCO\C=C\C#N H10695 [1,1,0,0,0,0|1,0,1]=4 391 B6R0.6 CC\C=C/CCO 73722 [1,1,0,0,0,0|0,0,2]=4 392 B6R0.6 C\C=C\C=C\C=O D90909 [1,1,0,0,0,0|0,0,1]=3 393 B6R0.6 C\C=C\C=C\CO D77844 [1,1,0,0,0,0|0,0,2]=4 394 B6R0.6 O=CCCCCCl C10094 [1,1,0,0,0,0|0,0,2]=4 395 B6R0.6 O=CCCCCO F19841 [1,1,0,0,0,0|0,0,2]=4 396 B6R0.8 CC(C)(C=O)CO 39324 [1,1,0,0,0,0|1,0,1]=4 397 B6R0.9 CCN(C=O)CC A10832 [1,1,0,0,0,0|1,0,0]=3 398 B6R0.9 CCN(CC)N=O F14922 [1,1,0,0,0,0|2,0,0]=4 399 B6R0.9 COC(C=O)OC D70286 [1,1,0,0,0,0|1,0,1]=4 400 B8R0.2 CCC(C)C(=O)C(=O)[O-] H10988 [0,2,0,0,0,0|1,0,1]=4 401 B8R0.2 CC[C@H](C)C(=O)C(=O)O F16679 [0,2,0,0,0,0|1,0,1]=4 402 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] D97764 [0,2,0,0,0,0|1,0,1]=4 403 B8R0.2 COC(=O)[C@@H](C)C(C)=O AB7549 [0,2,0,0,0,0|1,0,1]=4 404 B8R0.5 CCOC(=O)CC(=O)Cl S10339 [0,2,0,0,0,0|2,0,0]=4 405 B8R0.5 CCOC(=O)CC(=O)O F20358 [0,2,0,0,0,0|2,0,0]=4 406 B8R0.5 CCOC(=O)CC(=O)[O-] 28442 [0,2,0,0,0,0|2,0,0]=4 407 B8R0.5 CCOC(=O)CC(N)=O 33127 [0,2,0,0,0,0|2,0,0]=4 408 B8R0.5 CCOC(=O)NC(C)=O W18296 [0,2,0,0,0,0|2,0,0]=4 409 B8R0.5 CCOC(=O)NC(N)=O FD10635 [0,2,0,0,0,0|2,0,0]=4 410 B8R0.5 CCS[C@@H](C)CC(=O)O D80779 [0,2,0,0,0,0|1,0,1]=4 411 B8R0.23 CC(=O)C(=O)CC(C)C D84272 [0,2,0,0,0,0|1,0,1]=4 412 B8R0.23 CC(C)CC(=O)C(=O)O D82408 [0,2,0,0,0,0|1,0,1]=4 413 B8R0.23 CC(C)CC(=O)C(=O)[O-] F10915 [0,2,0,0,0,0|1,0,1]=4 414 B8R0.23 CC(C)NC(=O)C(=O)O AC5819 [0,2,0,0,0,0|2,0,0]=4 415 B8R0.23 C\C(=C/C(C)C)C(=O)O D83819 [0,2,0,0,0,0|0,0,0]=2 416 B8R0.23 C\C(=C\C(=O)O)C(=O)O D95321 [0,2,0,0,0,0|1,0,1]=4 417 B8R0.1 CCOC(=O)CNC=O FD21624 [0,2,0,0,0,0|2,0,0]=4 418 B8R0.1 CCOC(=O)\C=C\C=O 35745 [0,2,0,0,0,0|2,0,0]=4 419 B8R0.3 CCC[C@H](C)C(=O)OC D92993 [0,2,0,0,0,0|0,0,2]=4 420 B8R0.3 CCOC(=O)C(=O)CBr 23027 [0,2,0,0,0,0|2,0,0]=4 421 B8R0.3 CCOC(=O)C(=O)CC RB3244 [0,2,0,0,0,0|2,0,0]=4 422 B8R0.3 CCOC(=O)C(=O)NC W11374 [0,2,0,0,0,0|2,0,0]=4 423 B8R0.3 CCOC(=O)C(=O)NN 24733 [0,2,0,0,0,0|2,0,0]=4 424 B8R0.3 CCOC(=O)[C@@H](C)C=O O11759 [0,2,0,0,0,0|0,0,1]=3 425 B8R0.3 CCOC(=O)[C@@H](Cl)C=O 52355 [0,2,0,0,0,0|1,0,1]=4 426 B8R0.3 C\C=C(/C)C(=O)OCC D94746 [0,2,0,0,0,0|1,0,0]=3 427 B8R0.8 CCCC[C@H](C)C(=O)O D91409 [0,2,0,0,0,0|0,0,2]=4 428 B8R0.8 CCC\C=C(/C)C(=O)[O-] D87851 [0,2,0,0,0,0|0,0,0]=2 429 B8R0.9 CN(C)CCN(C)C=O 60064 [0,2,0,0,0,0|1,0,1]=4 430 B8R0.12 CCOC(C)(C)C(=O)O 28332 [0,2,0,0,0,0|1,0,1]=4 431 B8R0.22 CCCN(C=O)CCC D70355 [0,2,0,0,0,0|1,0,1]=4 432 B6R1.2 CC1=CCC=C1 F13190 [1,0,0,1,0,0|0,0,1]=3 433 B6R1.2 CC1=CNN=C1 CL3422 [1,0,0,1,0,0|2,0,0]=4 434 B6R1.2 CC1=CSC=C1 28845 [1,0,0,1,0,0|1,0,1]=4 435 B6R1.2 CC1=NCCC1 35340 [1,0,0,1,0,0|1,0,1]=4 436 B6R1.2 CC1=NCCN1 S11926 [1,0,0,1,0,0|2,0,0]=4 437 B6R1.2 CC1=NCCO1 F16112 [1,0,0,1,0,0|1,0,1]=4 438 B6R1.2 CC1=NCCS1 D91305 [1,0,0,1,0,0|1,1,0]=4 439 B6R1.2 N=C1CCCS1 H10471 [1,0,0,1,0,0|2,0,0]=4 440 B6R1.2 NC1=NCCC1 23751 [1,0,0,1,0,0|2,0,0]=4 441 B6R1.2 O=C1C=CCC1 23169 [1,0,0,1,0,0|0,0,1]=3 442 B6R1.2 O=C1C=CCO1 20453 [1,0,0,1,0,0|1,0,1]=4 443 B6R1.2 O=C1CCCN1 D95709 [1,0,0,1,0,0|1,0,0]=3 444 B6R1.2 O=C1CCCN1 D96808 [1,0,0,1,0,0|1,0,0]=3 445 B6R1.2 O=C1CCNC1 65410 [1,0,0,1,0,0|1,0,1]=4 446 B6R1.2 O=C1CCNN1 F15485 [1,0,0,1,0,0|2,0,0]=4 447 B6R1.2 O=C1CCOC1 28102 [1,0,0,1,0,0|1,0,1]=4 448 B6R1.2 O=C1CCSC1 37995 [1,0,0,1,0,0|1,0,1]=4 449 B6R1.2 O=C1NCCN1 D71145 [1,0,0,1,0,0|2,0,0]=4 450 B6R1.2 O=C1NCCO1 C93484 [1,0,0,1,0,0|2,0,0]=4 451 B6R1.2 O=C1NCCS1 35133 [1,0,0,1,0,0|2,0,0]=4 452 B6R1.2 O=C1OCCO1 D72525 [1,0,0,1,0,0|2,0,0]=4 453 B6R1.2 O=S1CCCC1 D92307 [1,0,0,1,0,0|1,0,1]=4 454 B6R1.2 S=C1CCCN1 D95546 [1,0,0,1,0,0|1,1,0]=4 455 B6R1.5 NC1CC(=O)C1 33403 [1,0,0,1,0,0|1,0,1]=4 456 B6R1.5 O=C1CC(Br)C1 38627 [1,0,0,1,0,0|1,0,1]=4 457 B6R1.11 CC(=O)C1CC1 79965 [1,0,0,1,0,0|0,0,1]=3 458 B6R1.11 NC(=O)C1CC1 R10019 [1,0,0,1,0,0|1,0,1]=4 459 B6R1.11 O=C(Cl)C1CC1 D78023 [1,0,0,1,0,0|1,0,1]=4 460 B6R1.11 O=C(O)C1CC1 44496 [1,0,0,1,0,0|1,0,1]=4 461 B6R1.1 C1=CCCC=C1 F17012 [1,0,0,1,0,0|1,0,0]=3 462 B6R1.1 C1=CCNCC1 37471 [1,0,0,1,0,0|1,0,1]=4 463 B6R1.1 C1=CCNCC1 AB7774 [1,0,0,1,0,0|1,0,1]=4 464 B6R1.1 C1=CCOCC1 37905 [1,0,0,1,0,0|0,0,2]=4 465 B6R1.1 C1=COCCC1 D78128 [1,0,0,1,0,0|0,0,2]=4 466 B6R1.6 O=CC1CCC1 83143 [1,0,0,1,0,0|0,0,2]=4 467 B8R1.1 CC1=CC(C=O)=NO1 29715 [0,1,0,1,0,0|1,0,1]=4 468 B8R1.1 CC1=CC=C(C=O)O1 AC7802 [0,1,0,1,0,0|1,0,1]=4 469 B8R1.1 CC1=CC=C(C=O)S1 F11208 [0,1,0,1,0,0|1,0,1]=4 470 B8R1.1 CC1=CC=C(CN)O1 AT17190 [0,1,0,1,0,0|2,0,0]=4 471 B8R1.1 CC1=CC=C(CN)S1 71910 [0,1,0,1,0,0|2,0,0]=4 472 B8R1.1 CC1=CC=C(CO)O1 55257 [0,1,0,1,0,0|2,0,0]=4 473 B8R1.1 CC1=CN=C(CN)O1 P17743 [0,1,0,1,0,0|2,0,0]=4 474 B8R1.1 CC1=CSC(C=O)=C1 F10375 [0,1,0,1,0,0|0,0,2]=4 475 B8R1.1 CC1=CSC(C=O)=N1 78529 [0,1,0,1,0,0|1,0,1]=4 476 B8R1.1 CC1=CSC(CN)=C1 71583 [0,1,0,1,0,0|0,1,1]=4 477 B8R1.1 CC1=CSC(CN)=N1 F13030 [0,1,0,1,0,0|1,1,0]=4 478 B8R1.1 CC1=CSC(CO)=C1 30206 [0,1,0,1,0,0|0,1,1]=4 479 B8R1.1 CC1=NC(C=O)=CN1 79259 [0,1,0,1,0,0|1,0,1]=4 480 B8R1.1 CC1=NC(C=O)=CO1 64592 [0,1,0,1,0,0|1,0,1]=4 481 B8R1.1 CC1=NC(C=O)=CS1 24082 [0,1,0,1,0,0|1,0,1]=4 482 B8R1.1 CC1=NC=C(C=O)S1 24244 [0,1,0,1,0,0|1,0,1]=4 483 B8R1.1 CC1=NNC(C=O)=C1 71136 [0,1,0,1,0,0|1,0,1]=4 484 B8R1.1 CC1=NOC(C=O)=C1 52031 [0,1,0,1,0,0|1,0,1]=4 485 B8R1.1 CCC1=CC=C(Br)S1 AT16365 [0,1,0,1,0,0|2,0,0]=4 486 B8R1.1 CCC1=CC=C(C)S1 D82487 [0,1,0,1,0,0|1,0,0]=3 487 B8R1.1 CCC1=NC(C)=CN1 AC1597 [0,1,0,1,0,0|1,0,0]=3 488 B8R1.1 CCC1=NC(C)=CS1 D90521 [0,1,0,1,0,0|0,1,0]=3 489 B8R1.1 CCN1C=C(Br)C=N1 86991 [0,1,0,1,0,0|2,0,0]=4 490 B8R1.1 CCN1C=C(N)C=N1 80697 [0,1,0,1,0,0|2,0,0]=4 491 B8R1.1 CCN1C=C(N)C=N1 A51019 [0,1,0,1,0,0|2,0,0]=4 492 B8R1.1 CCN1C=C[N+](C)=C1 A11510 [0,1,0,1,0,0|2,0,0]=4 493 B8R1.1 CCN1C=C[N+](C)=C1 AC1321 [0,1,0,1,0,0|2,0,0]=4 494 B8R1.1 CCN1C=C[N+](C)=C1 AC1322 [0,1,0,1,0,0|2,0,0]=4 495 B8R1.1 CCN1C=C[N+](C)=C1 AC1323 [0,1,0,1,0,0|2,0,0]=4 496 B8R1.1 CCN1C=C[N+](C)=C1 AC7797 [0,1,0,1,0,0|2,0,0]=4 497 B8R1.1 CCN1C=C[N+](C)=C1 C93466 [0,1,0,1,0,0|2,0,0]=4 498 B8R1.1 CCN1C=C[N+](C)=C1 D70792 [0,1,0,1,0,0|2,0,0]=4 499 B8R1.1 CCN1C=C[N+](C)=C1 D70998 [0,1,0,1,0,0|2,0,0]=4 500 B8R1.1 CCN1C=C[N+](C)=C1 D78163 [0,1,0,1,0,0|2,0,0]=4 501 B8R1.1 CCN1C=C[N+](C)=C1 D90575 [0,1,0,1,0,0|2,0,0]=4 502 B8R1.1 CCN1C=C[N+](C)=C1 D90612 [0,1,0,1,0,0|2,0,0]=4 503 B8R1.1 CCN1C=C[N+](C)=C1 D90613 [0,1,0,1,0,0|2,0,0]=4 504 B8R1.1 CCN1C=C[N+](C)=C1 E10137 [0,1,0,1,0,0|2,0,0]=4 505 B8R1.1 CCN1C=C[N+](C)=C1 E10138 [0,1,0,1,0,0|2,0,0]=4 506 B8R1.1 CCN1C=C[N+](C)=C1 H11269 [0,1,0,1,0,0|2,0,0]=4 507 B8R1.1 CC[N+]1=CN(C)C=C1 A10784 [0,1,0,1,0,0|2,0,0]=4 508 B8R1.1 CC[N+]1=CN(C)C=C1 D83002 [0,1,0,1,0,0|2,0,0]=4 509 B8R1.1 CN1C=C(C=O)C=N1 81674 [0,1,0,1,0,0|1,0,1]=4 510 B8R1.1 CN1C=C(CBr)C=N1 P11671 [0,1,0,1,0,0|2,0,0]=4 511 B8R1.1 CN1C=C(CN)C=N1 26445 [0,1,0,1,0,0|2,0,0]=4 512 B8R1.1 CN1C=C(CN)C=N1 BL009313 [0,1,0,1,0,0|2,0,0]=4 513 B8R1.1 CN1C=C(CN)C=N1 P10826 [0,1,0,1,0,0|2,0,0]=4 514 B8R1.1 CN1C=C(CO)C=N1 81396 [0,1,0,1,0,0|2,0,0]=4 515 B8R1.1 CN1C=CC(C=O)=N1 83478 [0,1,0,1,0,0|1,0,1]=4 516 B8R1.1 CN1C=NC(C=O)=C1 38399 [0,1,0,1,0,0|1,0,1]=4 517 B8R1.4 CC1=CC(=O)CCC1 S10448 [0,1,0,1,0,0|0,0,1]=3 518 B8R1.4 CC1=CC(=O)NN=C1 24791 [0,1,0,1,0,0|2,0,0]=4 519 B8R1.4 CC1=CC(C)=NC=N1 35009 [0,1,0,1,0,0|1,0,1]=4 520 B8R1.4 CC1=CN=CC(=O)N1 35315 [0,1,0,1,0,0|1,0,1]=4 521 B8R1.4 CC1=NC(=O)NC=C1 64361 [0,1,0,1,0,0|1,0,1]=4 522 B8R1.4 CC1=NC(=O)NC=C1 P10883 [0,1,0,1,0,0|1,0,1]=4 523 B8R1.4 CN1CCCC(=O)C1 25967 [0,1,0,1,0,0|1,0,1]=4 524 B8R1.4 C[C@H]1CC(=O)CCN1 55931 [0,1,0,1,0,0|1,0,1]=4 525 B8R1.4 C[C@H]1CCCC(=O)C1 33413 [0,1,0,1,0,0|0,0,2]=4 526 B8R1.4 C[C@H]1CCCC(=O)N1 P10077 [0,1,0,1,0,0|0,0,2]=4 527 B8R1.4 C[C@H]1CCCC(=O)O1 D90945 [0,1,0,1,0,0|0,0,2]=4 528 B8R1.4 NC1=CC(=O)CCC1 30084 [0,1,0,1,0,0|1,0,1]=4 529 B8R1.4 O=C1C=C(O)CCC1 D81514 [0,1,0,1,0,0|1,0,1]=4 530 B8R1.4 O=C1CCCC(=O)C1 70018 [0,1,0,1,0,0|1,0,1]=4 531 B8R1.4 O=C1CCCC(=O)N1 F11946 [0,1,0,1,0,0|1,0,1]=4 532 B8R1.4 O=C1CCNC(=O)C1 65248 [0,1,0,1,0,0|2,0,0]=4 533 B8R1.4 O=C1CCNC(=O)N1 F11823 [0,1,0,1,0,0|2,0,0]=4 534 B8R1.18 CC1=CC(=O)NC1=O W17771 [0,1,0,1,0,0|1,0,1]=4 535 B8R1.18 CC1=CC(=O)OC1=O 43889 [0,1,0,1,0,0|1,0,1]=4 536 B8R1.18 CC1=CC(=O)[C@H](C)O1 D90227 [0,1,0,1,0,0|1,0,0]=3 537 B8R1.18 CC1=NN(C)C(=O)C1 F10825 [0,1,0,1,0,0|2,0,0]=4 538 B8R1.18 C[C@@H]1NC(=O)OC1=O 31223 [0,1,0,1,0,0|2,0,0]=4 539 B8R1.18 C[C@H]1CC(=O)NC1=O 64374 [0,1,0,1,0,0|1,0,1]=4 540 B8R1.18 C[C@H]1CC(=O)OC1=O C10641 [0,1,0,1,0,0|1,0,1]=4 541 B8R1.2 C#CC1=CCCCC1 F14623 [0,1,0,1,0,0|1,0,1]=4 542 B8R1.2 N#CC1=CCCCC1 D89547 [0,1,0,1,0,0|1,0,1]=4 543 B8R1.2 N#CC1=CCCCO1 29055 [0,1,0,1,0,0|1,0,1]=4 544 B8R1.2 N#CC1=CCOCC1 P12689 [0,1,0,1,0,0|1,0,1]=4 545 B8R1.2 O=CC1=CCCOC1 35550 [0,1,0,1,0,0|0,0,0]=2 546 B8R1.2 O=CC1=COCCC1 A12341 [0,1,0,1,0,0|0,0,0]=2 547 B8R1.2 O=CC1CCCCC1 39466 [0,1,0,1,0,0|0,0,2]=4 548 B8R1.2 O=CC1CCOCC1 61400 [0,1,0,1,0,0|0,0,2]=4 549 B8R1.2 O=CC1CCSCC1 29959 [0,1,0,1,0,0|0,0,2]=4 550 B8R1.2 O=CN1CCNCC1 77876 [0,1,0,1,0,0|1,0,1]=4 551 B8R1.2 O=CN1CCOCC1 S12160 [0,1,0,1,0,0|1,0,1]=4 552 B8R1.2 O=C[C@@H]1CCC=CO1 35364 [0,1,0,1,0,0|0,0,2]=4 553 B8R1.3 CC1=CC=[N+](C)C=C1 D95896 [0,1,0,1,0,0|1,0,1]=4 554 B8R1.3 CC1=CN=C(C)C=C1 I10249 [0,1,0,1,0,0|1,0,1]=4 555 B8R1.3 CC1=CN=C(C)C=N1 P19770 [0,1,0,1,0,0|1,0,1]=4 556 B8R1.5 CC1=CC=CNC1=O D97281 [0,1,0,1,0,0|0,0,2]=4 557 B8R1.5 CN1CCCNC1=O F13277 [0,1,0,1,0,0|1,0,1]=4 558 B8R1.5 CN1CCNCC1=O 26900 [0,1,0,1,0,0|1,0,1]=4 559 B8R1.5 CN1CCNCC1=O 37505 [0,1,0,1,0,0|1,0,1]=4 560 B8R1.5 C[C@@H]1NCCNC1=O 20377 [0,1,0,1,0,0|1,0,1]=4 561 B8R1.5 C[C@@H]1NCCNC1=O 20378 [0,1,0,1,0,0|1,0,1]=4 562 B8R1.5 C[C@@H]1NCCNC1=O F31149 [0,1,0,1,0,0|1,0,1]=4 563 B8R1.5 C[C@H]1CCCNC1=O P10093 [0,1,0,1,0,0|0,0,2]=4 564 B8R1.5 C[C@H]1CNCCC1=O 63757 [0,1,0,1,0,0|0,0,2]=4 565 B8R1.5 C[C@H]1CNCCC1=O 67436 [0,1,0,1,0,0|0,0,2]=4 566 B8R1.5 O=C1CCCCC1=O 57324 [0,1,0,1,0,0|1,0,1]=4 567 B8R1.50 CC1=C(N)N(C)C=N1 31869 [0,1,0,1,0,0|2,0,0]=4 568 B8R1.50 CC1=C(O)C(=O)CC1 O10798 [0,1,0,1,0,0|1,0,0]=3 569 B8R1.50 CC1=C(O)C(=O)CO1 D95714 [0,1,0,1,0,0|2,0,0]=4 570 B8R1.50 CC1=C(O)COC1=O 71338 [0,1,0,1,0,0|1,0,0]=3 571 B8R1.50 CC1C(=O)CCC1=O P10004 [0,1,0,1,0,0|0,0,1]=3 572 B8R1.50 CN1C(=O)CC[C@@H]1O 33572 [0,1,0,1,0,0|1,0,1]=4 573 B8R1.50 CN1C(=O)CNC1=O 72332 [0,1,0,1,0,0|2,0,0]=4 574 B8R1.50 CN1C(=O)CSC1=O 30627 [0,1,0,1,0,0|2,0,0]=4 575 B8R1.50 CN1C(=O)CSC1=S P15376 [0,1,0,1,0,0|2,0,0]=4 576 B8R1.50 CN1CC[C@H](N)C1=O 51273 [0,1,0,1,0,0|1,0,1]=4 577 B8R1.50 C[C@H]1CCC(=O)N1C D86499 [0,1,0,1,0,0|1,0,1]=4 578 B8R1.50 C[C@H]1CCN(C)C1=O F18318 [0,1,0,1,0,0|0,0,2]=4 579 B8R1.50 O=C1CCC(=O)C1Br W12581 [0,1,0,1,0,0|1,0,1]=4 580 B8R1.50 O=C1CCC(=O)N1Br D77695 [0,1,0,1,0,0|2,0,0]=4 581 B8R1.50 O=C1CCC(=O)N1Cl D78048 [0,1,0,1,0,0|2,0,0]=4 582 B8R1.50 O=C1CCC(=O)N1I P16496 [0,1,0,1,0,0|2,0,0]=4 583 B8R1.50 O=C1CCC(=O)N1O 29210 [0,1,0,1,0,0|2,0,0]=4 584 B8R1.50 O=C1OCC(Br)=C1Br W10946 [0,1,0,1,0,0|2,0,0]=4 585 B8R1.7 CC(=O)C1=CCC=C1 TD8050 [0,1,0,1,0,0|0,0,2]=4 586 B8R1.7 CC(=O)C1=NCCS1 50518 [0,1,0,1,0,0|2,0,0]=4 587 B8R1.7 CC(=O)C1CCCC1 83754 [0,1,0,1,0,0|0,0,2]=4 588 B8R1.7 CC(=O)N1CCCC1 A12496 [0,1,0,1,0,0|1,0,1]=4 589 B8R1.7 NC(=O)C1CCCC1 20928 [0,1,0,1,0,0|0,0,2]=4 590 B8R1.7 NC(=O)[C@@H]1CCCN1 59577 [0,1,0,1,0,0|1,0,1]=4 591 B8R1.7 NC(=O)[C@@H]1CCCN1 59579 [0,1,0,1,0,0|1,0,1]=4 592 B8R1.7 NC(=O)[C@@H]1CCCN1 59581 [0,1,0,1,0,0|1,0,1]=4 593 B8R1.7 NC(=O)[C@@H]1CCCN1 AC8100 [0,1,0,1,0,0|1,0,1]=4 594 B8R1.7 NC(=O)[C@@H]1CCCN1 F10562 [0,1,0,1,0,0|1,0,1]=4 595 B8R1.7 NC(=O)[C@@H]1CCCN1 P10052 [0,1,0,1,0,0|1,0,1]=4 596 B8R1.7 NC(=O)[C@@H]1CCCO1 30997 [0,1,0,1,0,0|1,0,1]=4 597 B8R1.7 O=C(Cl)C1CCCC1 D89509 [0,1,0,1,0,0|0,0,2]=4 598 B8R1.7 O=C(O)C1=CCC=C1 36684 [0,1,0,1,0,0|0,0,2]=4 599 B8R1.7 O=C(O)C1=CCCC1 C10074 [0,1,0,1,0,0|0,0,0]=2 600 B8R1.7 O=C(O)C1=COCC1 60301 [0,1,0,1,0,0|1,0,0]=3 601 B8R1.7 O=C(O)C1CCCC1 34069 [0,1,0,1,0,0|0,0,2]=4 602 B8R1.7 O=C(O)[C@@H]1CCCN1 30759 [0,1,0,1,0,0|1,0,1]=4 603 B8R1.7 O=C(O)[C@@H]1CCCN1 69586 [0,1,0,1,0,0|1,0,1]=4 604 B8R1.7 O=C(O)[C@@H]1CCCN1 P17692 [0,1,0,1,0,0|1,0,1]=4 605 B8R1.7 O=C(O)[C@@H]1CCCO1 30805 [0,1,0,1,0,0|1,0,1]=4 606 B8R1.7 O=C(O)[C@@H]1CCCO1 66521 [0,1,0,1,0,0|1,0,1]=4 607 B8R1.7 O=C(O)[C@@H]1CCCO1 74188 [0,1,0,1,0,0|1,0,1]=4 608 B8R1.7 O=C(O)[C@@H]1CCCS1 72166 [0,1,0,1,0,0|1,0,1]=4 609 B8R1.7 OB(O)C1=CCCC1 82906 [0,1,0,1,0,0|1,0,1]=4 610 B8R1.19 CC1(C)CCCC1=O F16056 [0,1,0,1,0,0|0,0,2]=4 611 B8R1.23 CC1CC(C(=O)O)C1 84166 [0,1,0,1,0,0|0,0,2]=4 612 B8R1.54 O=C(O)C(=O)C1CC1 36361 [0,1,0,1,0,0|1,0,1]=4 613 B8R1.78 CC1(C(=O)O)CCC1 26919 [0,1,0,1,0,0|0,0,2]=4 614 B8R1.8 N#CCC1=CCCC1 D89377 [0,1,0,1,0,0|1,0,1]=4 615 B8R1.11 C=CN1CCCC1=O AT18510 [0,1,0,1,0,0|2,0,0]=4 616 B8R1.11 CC1=C(C=O)SC=C1 75871 [0,1,0,1,0,0|1,0,1]=4 617 B8R1.11 CC1=C(CN)SC=N1 W10148 [0,1,0,1,0,0|1,1,0]=4 618 B8R1.11 CC1=C(CO)N=CN1 CK2461 [0,1,0,1,0,0|2,0,0]=4 619 B8R1.11 CC1=C(CO)N=CN1 W10531 [0,1,0,1,0,0|2,0,0]=4 620 B8R1.11 CC1=C(CO)SC=C1 71542 [0,1,0,1,0,0|1,1,0]=4 621 B8R1.11 CC1=NNC=C1C=O 24276 [0,1,0,1,0,0|2,0,0]=4 622 B8R1.11 CCN1CCCC1=O A10865 [0,1,0,1,0,0|1,0,1]=4 623 B8R1.11 CC[C@H]1CCCC1=O D83898 [0,1,0,1,0,0|0,0,2]=4 624 B8R1.11 CN1C=CC=C1C=O P15926 [0,1,0,1,0,0|0,0,2]=4 625 B8R1.11 CN1C=NC=C1C=O 59378 [0,1,0,1,0,0|1,0,1]=4 626 B8R1.11 CN1N=CC=C1C=O 83190 [0,1,0,1,0,0|1,0,1]=4 627 B8R1.11 CSC1=C(C)OC=C1 H11351 [0,1,0,1,0,0|2,0,0]=4 628 B8R1.11 N#CC1=C(N)CCC1 85229 [0,1,0,1,0,0|1,0,1]=4 629 B8R1.11 O=CN1CCCC1=O D93023 [0,1,0,1,0,0|1,0,0]=3