0 B5R0.1 C=C(C)CCO BBL027415 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 C=COC(C)=O BBL036266 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CC(=O)CCO BBL028076 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CC(C)=CCO BBL011665 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CC(C)CCBr BBL011503 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(C)CCS BBL027486 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(O)CCO BBL037424 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 CCCC(=O)Cl BBL011417 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 CCCC(C)O BBL011460 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.1 CCC[N+](=O)[O-] BBL011437 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 CCOC(=O)Cl BBL011487 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 CNCC(=O)O BBL009707 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 CNCC(N)=O BBL011928 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.1 COCC(=O)Cl BBL027308 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 CSCC(C)=O BBL100878 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 C\C=C\C(=O)Cl BBL011366 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.1 C\C=C\C(=O)O BBL027395 [0,0,0,0,0,0|1,0,2]=3 17 B5R0.1 NC(=O)CCCl BBL011453 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.1 NCCC(=O)O BBL037332 [0,0,0,0,0,0|0,0,0]=0 19 B5R0.1 O=C(Cl)CCBr BBL011521 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.1 O=C(O)CCCl BBL012215 [0,0,0,0,0,0|1,0,0]=1 21 B4R0.1 C#CC(=O)O BBL011346 [1,0,0,0,0,0|0,0,2]=3 22 B4R0.1 CC(=O)CCl BBL036265 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CC(=O)CO BBL011436 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 CC(=O)NN BBL018600 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 CC(N)CN BBL027674 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 CC(O)CCl BBL011446 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 CC(O)CN BBL027685 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 CC(O)CO BBL011472 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CCC(C)O BBL011463 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 CNC(=N)N BBL011356 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 CNC(N)=O BBL013131 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 COC(=N)N BBL009722 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 COC(=O)Cl BBL011482 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 COC(N)=O BBL011430 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 CSC(=N)N BBL013049 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 NC(=O)NO BBL009928 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.1 NCC(F)F BBL104334 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 NNC(N)=O BBL012207 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 O=C(Br)CBr BBL027286 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 O=C(Cl)CCl BBL013127 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 O=C(O)CCl BBL037260 [1,0,0,0,0,0|1,0,0]=2 42 B4R0.2 BrCCCBr BBL011375 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CCCCCl BBL012221 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CCCCI BBL027320 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 CCCCN BBL027788 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.2 CNCCN BBL027689 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 CNCCO BBL027408 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 C\C=C\C=O BBL011428 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.2 C\C=C\CO BBL027414 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 N#CCCBr BBL011566 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 N#CCCO BBL027405 [1,0,0,0,0,0|0,0,3]=4 52 B4R0.2 NCCCBr BBL010090 [1,0,0,0,0,0|1,0,1]=3 53 B4R0.2 NCCCCl BBL009705 [1,0,0,0,0,0|1,0,1]=3 54 B4R0.2 NCCCN BBL027701 [1,0,0,0,0,0|1,0,1]=3 55 B4R0.2 NNCCO BBL027648 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.2 OCCCBr BBL027416 [1,0,0,0,0,0|1,0,1]=3 57 B6R0.1 C=CC(=O)OCC BBL011497 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.1 CCC\C(N)=N\O BBL005361 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 CCOC(=O)CBr BBL027288 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.1 CCOC(=O)CCl BBL012578 [0,1,0,0,0,0|3,0,0]=4 61 B6R0.1 CCOC(=O)CS BBL011508 [0,1,0,0,0,0|2,1,0]=4 62 B6R0.1 CCOC(=O)NN BBL027647 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.1 CNCC(=O)NC BBL030504 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.1 COC(=O)CCBr BBL027291 [0,1,0,0,0,0|1,0,0]=2 65 B6R0.1 COC(=O)CCN BBL010085 [0,1,0,0,0,0|0,0,0]=1 66 B6R0.1 COCC(=O)NN BBL013411 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.1 N#CCC(=O)NN BBL010619 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.2 CC(=O)NC(=N)N BBL013469 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.2 CC(=O)NC(N)=S BBL011418 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.2 CC(C)CC(=O)Cl BBL027310 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.2 CC(C)CC(=O)O BBL027399 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.2 CC(O)CC(=O)O BBL027467 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.2 N=C(N)CC(N)=O BBL018903 [0,1,0,0,0,0|1,0,1]=3 74 B6R0.2 NC(=O)NC(N)=O BBL012096 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 CCC(Br)C(=O)O BBL011564 [0,1,0,0,0,0|1,0,0]=2 76 B6R0.3 CCC(N)C(=O)O BBL012213 [0,1,0,0,0,0|1,0,0]=2 77 B6R0.3 CNC(C)C(=O)O BBL022510 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 C\C=C(\C)C(=O)O BBL012257 [0,1,0,0,0,0|1,0,2]=4 79 B6R0.3 NC(CO)C(=O)O BBL012102 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.3 NC(CS)C(=O)O BBL012104 [0,1,0,0,0,0|1,0,0]=2 81 B6R0.3 NNC(=O)C(N)=O BBL027670 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.4 C#CCOC(=O)Cl BBL028473 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.4 C=CCCC(=O)O BBL027458 [0,1,0,0,0,0|1,0,0]=2 84 B6R0.4 C=CCNC(N)=O BBL011340 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.4 C=CCOC(=O)Cl BBL011109 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.4 CC(=O)CCCCl BBL010617 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.4 CC(=O)NCCN BBL027688 [0,1,0,0,0,0|1,0,0]=2 88 B6R0.4 CCCCC(=O)Cl BBL012216 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.4 CCCCC(C)=O BBL011434 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.4 CNCCC(N)=O BBL023425 [0,1,0,0,0,0|1,0,0]=2 91 B6R0.4 NCCCC(=O)O BBL008590 [0,1,0,0,0,0|0,0,0]=1 92 B6R0.4 O=C(Cl)CCCCl BBL011409 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.5 CCCS(=O)(=O)Cl BBL027643 [0,1,0,0,0,0|2,0,1]=4 94 B6R0.5 NCCS(N)(=O)=O BBL030896 [0,1,0,0,0,0|1,0,1]=3 95 B6R0.5 O=S(=O)([O-])CCS BBL033929 [0,1,0,0,0,0|2,0,1]=4 96 B6R1.2 NC1=NCCC1 BBL031757 [0,0,0,1,0,0|3,0,0]=4 97 B6R1.2 O=C1C=CCC1 BBL100014 [0,0,0,1,0,0|2,0,0]=3 98 B6R1.2 O=C1CCSC1 BBL027522 [0,0,0,1,0,0|2,0,0]=3 99 B6R1.2 O=C1OC=CO1 BBL027517 [0,0,0,1,0,0|2,0,1]=4 100 B6R1.2 O=C1OCCO1 BBL011402 [0,0,0,1,0,0|2,0,0]=3 101 B6R1.11 O=C(Cl)C1CC1 BBL011354 [0,0,0,1,0,0|2,0,0]=3 102 B3R0.1 C#CCN BBL027696 [2,0,0,0,0,0|0,0,2]=4 103 B3R0.1 C#CCO BBL011350 [2,0,0,0,0,0|1,0,1]=4 104 B3R0.1 CNC=O BBL027430 [2,0,0,0,0,0|1,0,0]=3 105 B3R0.1 ClCCBr BBL011345 [2,0,0,0,0,0|2,0,0]=4 106 B3R0.1 N#CCN BBL009721 [2,0,0,0,0,0|1,0,1]=4 107 B3R0.1 NCCCl BBL011524 [2,0,0,0,0,0|1,0,0]=3 108 B3R0.1 O=CC=O BBL011519 [2,0,0,0,0,0|1,0,1]=4 109 B3R0.1 OCCCl BBL011477 [2,0,0,0,0,0|1,0,0]=3 110 B3R0.1 OCCF BBL027407 [2,0,0,0,0,0|1,0,0]=3 111 B3R0.1 OCCI BBL037216 [2,0,0,0,0,0|1,0,0]=3 112 B3R0.1 SCCS BBL011363 [2,0,0,0,0,0|1,1,0]=4 113 B3R0.2 NC(=S)[S-] BBL035348 [2,0,0,0,0,0|0,2,0]=4 114 B5R0.3 C=CC(=O)OC BBL011432 [1,1,0,0,0,0|0,0,2]=4 115 B5R0.3 CCC(=O)CC BBL027755 [1,1,0,0,0,0|1,0,0]=3 116 B5R0.3 CCC(=O)NN BBL036933 [1,1,0,0,0,0|1,0,0]=3 117 B5R0.3 CCC(=O)NO BBL011342 [1,1,0,0,0,0|0,0,0]=2 118 B5R0.3 CCC(N)CO BBL027677 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.3 CNC(=O)NC BBL011513 [1,1,0,0,0,0|2,0,0]=4 120 B5R0.3 COC(=O)CO BBL009725 [1,1,0,0,0,0|1,0,0]=3 121 B5R0.3 COC(=O)CS BBL011360 [1,1,0,0,0,0|1,0,0]=3 122 B5R0.3 COC(=O)NN BBL027646 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.3 NCC(O)CN BBL011378 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.4 NCS(=O)(=O)O BBL027684 [1,1,0,0,0,0|1,0,0]=3 125 B5R0.4 NOS(=O)(=O)O BBL011058 [1,1,0,0,0,0|2,0,0]=4 126 B5R0.5 C=C(C)C(=O)Cl BBL010941 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.5 C=C(C)C(=O)O BBL011616 [1,1,0,0,0,0|0,0,1]=3 128 B5R0.5 C=C(C)C(N)=O BBL011416 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.5 CC(=O)C(=O)O BBL027390 [1,1,0,0,0,0|0,0,1]=3 130 B5R0.5 CC(=O)C(F)F BBL039784 [1,1,0,0,0,0|2,0,0]=4 131 B5R0.5 CC(C)C(=N)N BBL011900 [1,1,0,0,0,0|2,0,0]=4 132 B5R0.5 CC(C)[N+](=O)[O-] BBL011484 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.5 CC(O)C(=O)O BBL027466 [1,1,0,0,0,0|0,0,0]=2 134 B5R0.5 CC(O)C(N)=O BBL012097 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.5 CC(S)C(=O)O BBL011561 [1,1,0,0,0,0|0,0,0]=2 136 B5R0.5 CN(C)C(=O)Cl BBL027301 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.5 C[C@H](N)C(N)=O BBL011232 [1,1,0,0,0,0|1,0,0]=3 138 B5R0.5 NC(=O)C(Cl)Cl BBL013005 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.5 O=C(Cl)C(Cl)Cl BBL011412 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.5 O=C(O)C(=O)O BBL003000 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.5 O=C(O)C(Cl)Cl BBL011449 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.2 CCCCC=O BBL027632 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.2 CCCCCN BBL011398 [1,1,0,0,0,0|1,0,1]=4 144 B5R0.2 CCNCCO BBL027409 [1,1,0,0,0,0|1,0,1]=4 145 B5R0.2 CNCCC#N BBL011478 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.2 CNCCCN BBL011479 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.2 COCCCN BBL011597 [1,1,0,0,0,0|0,0,1]=3 148 B5R0.2 NCCCCN BBL027703 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.2 O=C=NCCCl BBL027370 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.2 CC(C)CC(=O)NN BBL016229 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.2 CC(O)CC(=O)NN BBL008678 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.2 CNC(C)CC(N)=O BBL024637 [0,2,0,0,0,0|1,0,0]=3 153 B7R0.2 COC(=O)CC(C)=O BBL011420 [0,2,0,0,0,0|1,0,1]=4 154 B7R0.2 COC(=O)CC(C)C BBL011395 [0,2,0,0,0,0|1,0,0]=3 155 B7R0.3 CCCCC(=O)CC BBL011476 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.3 CCCCC(=O)NN BBL027902 [0,2,0,0,0,0|2,0,0]=4 157 B7R0.3 CCOCC(=O)NN BBL023356 [0,2,0,0,0,0|2,0,0]=4 158 B7R0.3 CNC(=O)CCCN BBL022745 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.3 CNCCC(=O)NC BBL023441 [0,2,0,0,0,0|1,0,0]=3 160 B7R0.3 CNCC\C(N)=N\O BBL035311 [0,2,0,0,0,0|1,0,0]=3 161 B7R0.3 COC(=O)CCCCl BBL011535 [0,2,0,0,0,0|1,0,0]=3 162 B7R0.3 COC(=O)\C=C\CBr BBL011112 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.3 COCC\C(N)=N\O BBL018147 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.3 NNC(=O)CCCO BBL009673 [0,2,0,0,0,0|2,0,0]=4 165 B7R0.5 CC(=O)N(C)CCO BBL003665 [0,2,0,0,0,0|2,0,0]=4 166 B7R0.5 CCNC(=O)C(=O)O BBL005118 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.5 CCOC(=O)[C@H](C)O BBL009712 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.7 CCCC(=O)CCC BBL009715 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.7 CCNC(=O)CCCl BBL037203 [0,2,0,0,0,0|2,0,0]=4 170 B7R0.7 CCOC(=O)CC#N BBL012203 [0,2,0,0,0,0|0,0,2]=4 171 B7R0.7 CCOC(=O)CNN BBL012499 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.7 O=C(NCO)NCO BBL000676 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.10 COC(=O)C(=O)NN BBL011144 [0,2,0,0,0,0|1,0,1]=4 174 B7R0.10 COC(=O)C(N)CO BBL028002 [0,2,0,0,0,0|1,0,0]=3 175 B7R0.9 CC(=O)CC(C)(C)O BBL027463 [0,2,0,0,0,0|2,0,0]=4 176 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [0,2,0,0,0,0|1,0,0]=3 178 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [0,2,0,0,0,0|1,0,0]=3 179 B7R0.13 COC(C)(C)C(=O)O BBL013945 [0,2,0,0,0,0|2,0,0]=4 180 B7R0.15 CCC(CC)C(=O)O BBL018400 [0,2,0,0,0,0|1,0,0]=3 181 B7R0.15 CCC(NC)C(=O)O BBL022845 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.4 CCCCCC(C)=O BBL011381 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.4 CCCCOC(=O)Cl BBL011392 [0,2,0,0,0,0|2,0,0]=4 184 B7R0.4 CCCOCC(=O)O BBL008506 [0,2,0,0,0,0|1,0,0]=3 185 B7R0.4 CCC\C=C/C(=O)O BBL029832 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.4 NCCCCC(=O)O BBL027702 [0,2,0,0,0,0|0,0,0]=2 187 B7R0.6 CC(=O)CCC(=O)O BBL027404 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.6 CC(=O)CCC(C)=O BBL027731 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.6 CC(=O)CCN(C)C BBL013551 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,2,0,0,0,0|1,0,1]=4 191 B7R0.6 CC(C)COC(=O)Cl BBL011424 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.6 CC(C)OCC(=O)O BBL031299 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,2,0,0,0,0|0,0,1]=3 194 B7R0.6 O=C(O)CCC(=O)O BBL002473 [0,2,0,0,0,0|1,0,0]=3 195 B5R1.2 OC1CNC1 BBL023120 [1,0,0,1,0,0|1,0,1]=4 196 B5R1.3 CCC1CO1 BBL011530 [1,0,0,1,0,0|1,0,1]=4 197 B7R1.2 CC1CCC(=O)O1 BBL011475 [0,1,0,1,0,0|1,0,0]=3 198 B7R1.2 CC1COC(=O)O1 BBL027518 [0,1,0,1,0,0|1,0,0]=3 199 B7R1.2 NC1=CC(=O)CC1 BBL032125 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.2 NC1=NNC(=O)C1 BBL011764 [0,1,0,1,0,0|1,0,1]=4 201 B7R1.2 O=C1C=C(Cl)CC1 BBL032126 [0,1,0,1,0,0|2,0,0]=4 202 B7R1.2 O=C1CCC(=O)C1 BBL011146 [0,1,0,1,0,0|2,0,0]=4 203 B7R1.3 O=C1CCCCN1 BBL027557 [0,1,0,1,0,0|2,0,0]=4 204 B7R1.3 O=C1CCOCC1 BBL027597 [0,1,0,1,0,0|2,0,0]=4 205 B7R1.4 NC1CCOC1=O BBL027998 [0,1,0,1,0,0|1,0,0]=3 206 B7R1.4 NC1CCSC1=O BBL028068 [0,1,0,1,0,0|1,1,0]=4 207 B7R1.4 NC1CONC1=O BBL016489 [0,1,0,1,0,0|2,0,0]=4 208 B7R1.22 C\C(=N/O)C1CC1 BBL028988 [0,1,0,1,0,0|2,0,0]=4 209 B7R1.22 NNC(=O)C1CC1 BBL008116 [0,1,0,1,0,0|2,0,0]=4 210 B7R1.22 N\C(=N/O)C1CC1 BBL005473 [0,1,0,1,0,0|2,0,0]=4 211 B7R1.18 O=C(O)C1CNC1 BBL101508 [0,1,0,1,0,0|0,0,0]=2 212 B7R1.14 O=S1(=O)CCCO1 BBL036695 [0,1,0,1,0,0|2,0,0]=4