0 B6R0.6 CCCCCCN C08306 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.6 CCC\C=C\C=O C08497 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.6 CC\C=C/CC=O C16310 [0,0,0,0,0,0|0,0,2]=2 3 B6R0.6 CC\C=C/CCO C08492 [0,0,0,0,0,0|0,0,0]=0 4 B6R0.6 CNCCCCN C02723 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.6 C\C=C\C=C\C=O C19249 [0,0,0,0,0,0|0,0,4]=4 6 B6R0.6 ClCCNCCCl C16552 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.6 ClCCOCCCl C14688 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.6 ClCCSCCCl C19164 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.6 NCCCCCN C01672 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.6 OCCNCCO C06772 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.6 OCCOCCO C14689 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.2 CCCCCC C11271 [1,0,0,0,0,0|0,0,2]=3 13 B5R0.2 CCCCCO C16834 [1,0,0,0,0,0|0,0,1]=2 14 B5R0.2 CCNNCC C19227 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.2 CCOCCO C14687 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.2 CSCCCN C03354 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.2 ClC\C=C\CCl C19398 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.2 NCCCC=O C00555 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.2 NCCCC=O C02903 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.2 NCCCCN C00134 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.2 NCCCCN C02896 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.2 O=CC#CCO C02648 [1,0,0,0,0,0|1,0,2]=4 23 B5R0.2 OCC#CCO C02497 [1,0,0,0,0,0|1,0,2]=4 24 B7R0.1 CCCCCCC=O C14390 [0,1,0,0,0,0|0,0,3]=4 25 B7R0.1 CCCCCCCC C01387 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.1 CCCCOCCO C19355 [0,1,0,0,0,0|0,0,2]=3 27 B7R0.1 CCCSSCCC C08373 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.1 NCCCNCCS C07651 [0,1,0,0,0,0|1,1,1]=4 29 B7R0.4 CCCCCC(=O)O C01585 [0,1,0,0,0,0|0,0,3]=4 30 B7R0.7 CCNC(=S)NCC C19400 [0,1,0,0,0,0|3,0,0]=4 31 B7R1.1 OCC1=CC=CO1 C20441 [0,0,0,1,0,0|1,0,2]=4 32 B7R1.3 NC1CCCCC1 C00571 [0,0,0,1,0,0|1,0,2]=4 33 B7R1.3 O=C1C=CCCC1 C02395 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.3 OC1CCCCC1 C00854 [0,0,0,1,0,0|0,0,2]=3 35 B4R0.2 C#CCCO C06146 [2,0,0,0,0,0|0,0,2]=4 36 B4R0.2 C=CCCN C12244 [2,0,0,0,0,0|1,0,0]=3 37 B4R0.2 CCC=S=O C08389 [2,0,0,0,0,0|1,0,1]=4 38 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|0,0,2]=4 39 B4R0.2 CCCCO C06142 [2,0,0,0,0,0|0,0,0]=2 40 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|1,0,0]=3 41 B4R0.2 CCSCC C02272 [2,0,0,0,0,0|1,0,0]=3 42 B4R0.2 C\C=C\C=O C19377 [2,0,0,0,0,0|0,0,2]=4 43 B4R0.2 Cl\C=C/CCl C06610 [2,0,0,0,0,0|2,0,0]=4 44 B4R0.2 Cl\C=C\CCl C06609 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.2 Cl\C=C\CCl C18627 [2,0,0,0,0,0|2,0,0]=4 46 B4R0.2 NCCC=O C05665 [2,0,0,0,0,0|2,0,0]=4 47 B4R0.2 NCCCN C00986 [2,0,0,0,0,0|2,0,0]=4 48 B4R0.2 O=CCCO C00969 [2,0,0,0,0,0|1,0,0]=3 49 B4R0.2 OCCCO C02457 [2,0,0,0,0,0|1,0,0]=3 50 B4R0.2 OC\C=C/Cl C06612 [2,0,0,0,0,0|1,0,0]=3 51 B4R0.2 OC\C=C\Cl C06611 [2,0,0,0,0,0|1,0,0]=3 52 B4R0.2 [*]CCC=O C00609 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.1 C=CC(=O)NCO C19456 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.1 CC[C@H](C)\C=N/O C20312 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.1 CC[C@H](C)\C=N\O C19491 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.1 [*]C\C=C(\C)C[*] C02321 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.4 C(=N/OC)C(C)C C03982 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.4 CC(=O)SCCN C03537 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.4 CC(C)C\C=N\O C17255 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.4 CCCCC(=O)O C00803 [1,1,0,0,0,0|0,0,2]=4 61 B6R0.4 CCNCC(=O)O C11735 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.4 O=C(O)CCCO C00989 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.4 O=C(O)CCCO C01991 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.4 [*]C(=O)NCCO C04080 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.4 [*]CCNC(C)=O C15535 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.4 CCCCCCCCO C00756 [0,2,0,0,0,0|0,0,2]=4 67 B8R0.6 C=CC(O)CCCCC C14272 [0,2,0,0,0,0|0,0,2]=4 68 B8R0.6 CCCCCC(=O)CC C17145 [0,2,0,0,0,0|1,0,1]=4 69 B8R0.6 CCCCCC(O)CC C17144 [0,2,0,0,0,0|0,0,2]=4 70 B8R0.6 OCCCCC(O)CO C20334 [0,2,0,0,0,0|0,0,2]=4 71 B8R0.7 CCCCCCC(=O)O C17714 [0,2,0,0,0,0|0,0,2]=4 72 B8R0.8 C=C(C)C(=O)OCCO C14530 [0,2,0,0,0,0|1,0,1]=4 73 B8R0.11 CCCCC(CC)CO C02498 [0,2,0,0,0,0|0,0,2]=4 74 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,2,0,0,0,0|0,0,2]=4 75 B8R0.5 CCOC(=O)CC(C)C C12290 [0,2,0,0,0,0|2,0,0]=4 76 B8R0.5 CCOC(=O)C[C@@H](C)O C03499 [0,2,0,0,0,0|1,0,0]=3 77 B8R0.28 CC(C)=CCCC(C)O C07288 [0,2,0,0,0,0|0,0,2]=4 78 B6R1.1 C1=CCN=CC1 C16933 [1,0,0,1,0,0|1,0,1]=4 79 B6R1.1 C1=NCCCC1 C06181 [1,0,0,1,0,0|1,0,0]=3 80 B6R1.1 C1CCCCC1 C11249 [1,0,0,1,0,0|0,0,2]=4 81 B6R1.1 C1CCNCC1 C01746 [1,0,0,1,0,0|1,0,1]=4 82 B6R1.1 C1CNCCN1 C07973 [1,0,0,1,0,0|2,0,0]=4 83 B6R1.1 C1CNCCN1 C12839 [1,0,0,1,0,0|2,0,0]=4 84 B6R1.1 C1COCCN1 C14452 [1,0,0,1,0,0|1,0,0]=3 85 B6R1.1 C1COCCO1 C14440 [1,0,0,1,0,0|1,0,0]=3 86 B6R1.1 C1CSCCS1 C01871 [1,0,0,1,0,0|1,1,0]=4 87 B6R1.2 CC1=NCCC1 C20808 [1,0,0,1,0,0|1,0,1]=4 88 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,1,0,0|1,0,1]=4 89 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,1,0,0|1,0,1]=4 90 B6R1.2 O=C1C=CCO1 C17601 [1,0,0,1,0,0|1,0,1]=4 91 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|1,0,1]=4 92 B6R1.2 O=C1NCCO1 C06695 [1,0,0,1,0,0|2,0,0]=4 93 B6R1.2 O=C1OCCO1 C20363 [1,0,0,1,0,0|2,0,0]=4 94 B6R1.2 OC1CCCC1 C02020 [1,0,0,1,0,0|0,0,1]=3 95 B6R1.3 OCCN1CC1 C19332 [1,0,0,1,0,0|1,0,0]=3 96 B8R1.2 C=CC1CC=CCC1 C19310 [0,1,0,1,0,0|1,0,0]=3 97 B8R1.5 O[C@@H]1C=CC=C[C@H]1O C04221 [0,1,0,1,0,0|0,0,2]=4 98 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [0,1,0,1,0,0|0,0,2]=4 99 B8R1.5 O[C@@H]1CSSC[C@@H]1O C06484 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.5 O[C@H]1C=CC=C[C@H]1O C04091 [0,1,0,1,0,0|0,0,2]=4 101 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [0,1,0,1,0,0|0,0,2]=4 102 B8R1.5 O[C@H]1CSSC[C@@H]1O C01119 [0,1,0,1,0,0|2,0,0]=4 103 B8R1.22 O=C1CCCCCN1 C06593 [0,1,0,1,0,0|2,0,0]=4 104 B8R1.22 O=C1CCCCCO1 C01880 [0,1,0,1,0,0|2,0,0]=4 105 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,1,0,1,0,0|1,0,1]=4 106 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,1,0,0|0,0,1]=3 107 B8R1.7 O=C(O)C1CCC=N1 C04322 [0,1,0,1,0,0|1,0,1]=4 108 B8R1.7 [C@@H]1(C(=O)O)CCC=N1 C03912 [0,1,0,1,0,0|1,0,1]=4 109 B8R2.25 C1=CC2OC2C=C1 C01782 [0,0,0,2,0,0|0,0,2]=4