0 B7R0.6 CC(=O)CCC(=O)O BBL027404 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)CCC(C)=O BBL027731 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.6 CC(=O)CCN(C)C BBL013551 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.6 CC(=O)NNC(N)=S BBL000064 [0,0,0,0,0,0|3,1,0]=4 5 B7R0.6 CC(C)COC(=O)Cl BBL011424 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.6 CC(C)OCC(=O)O BBL031299 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.6 O=C(O)C#CC(=O)O BBL011589 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.6 O=C(O)CCC(=O)O BBL002473 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.6 O=C([O-])C#CC(=O)O BBL011590 [0,0,0,0,0,0|1,0,2]=3 11 B7R0.6 O=C([O-])C#CC(=O)[O-] BBL002899 [0,0,0,0,0,0|1,0,3]=4 12 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|0,0,1]=2 13 B6R0.4 C=CCNC(N)=O BBL011340 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 C=CCOC(=O)Cl BBL011109 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CC(=O)CCCCl BBL010617 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.4 CC(=O)NCCN BBL027688 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CCCCC(=O)Cl BBL012216 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.4 CCCCC(C)=O BBL011434 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.4 CN(C)CCCO BBL011401 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CNCCC(N)=O BBL023425 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.4 NCCCC(=O)O BBL008590 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.4 O=C(Cl)CCCCl BBL011409 [1,0,0,0,0,0|2,0,1]=4 23 B8R0.9 CC(O)CCC(=O)NN BBL018741 [0,1,0,0,0,0|1,0,2]=4 24 B8R0.9 COC(=O)CCC(C)=O BBL011529 [0,1,0,0,0,0|0,0,0]=1 25 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.23 C=C(CC(=O)O)C(=O)O BBL011584 [0,1,0,0,0,0|1,0,1]=3 28 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,0|1,0,0]=2 29 B8R0.23 CC(C)CC(N)C(N)=O BBL012271 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CC(NC(N)=O)C(=O)O BBL027929 [0,1,0,0,0,0|2,0,0]=3 31 B8R0.23 CN(CC(=O)O)C(=N)N BBL012187 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.23 C\C(=C/C(=O)O)C(=O)O BBL023435 [0,1,0,0,0,0|1,0,2]=4 33 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|1,0,0]=2 34 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|1,0,0]=2 35 B8R1.3 O=C1CCC(=O)CC1 BBL027348 [0,0,0,1,0,0|1,0,0]=2 36 B8R1.23 C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,1,0,0|1,0,0]=2 37 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,0|0,0,0]=1 38 B6R0.2 CC(=O)NC(=N)N BBL013469 [0,0,0,0,1,0|3,0,0]=4 39 B6R0.2 CC(=O)NC(N)=S BBL011418 [0,0,0,0,1,0|2,1,0]=4 40 B6R0.2 CC(C)=CC(=O)Cl BBL027309 [0,0,0,0,1,0|2,0,1]=4 41 B6R0.2 CC(C)CC(=O)Cl BBL027310 [0,0,0,0,1,0|2,0,1]=4 42 B6R0.2 CC(C)CC(=O)O BBL027399 [0,0,0,0,1,0|1,0,1]=3 43 B6R0.2 CC(O)CC(=O)O BBL027467 [0,0,0,0,1,0|0,0,2]=3 44 B6R0.2 N=C(N)CC(N)=O BBL018903 [0,0,0,0,1,0|3,0,0]=4 45 B6R0.2 NC(=O)NC(N)=O BBL012096 [0,0,0,0,1,0|3,0,0]=4 46 B8R0.28 CC(=O)CCC=C(C)C BBL027733 [0,0,0,0,0,1|2,0,0]=3 47 B8R0.28 CN(C)CCCC(=O)O BBL011871 [0,0,0,0,0,1|2,0,0]=3 48 B8R0.28 O=C(O)CNCC(=O)O BBL027454 [0,0,0,0,0,1|1,0,0]=2 49 B5R0.1 C=C(C)CCO BBL027415 [2,0,0,0,0,0|1,0,0]=3 50 B5R0.1 C=COC(C)=O BBL036266 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.1 CC(=O)CCO BBL028076 [2,0,0,0,0,0|0,0,0]=2 52 B5R0.1 CC(C)=CCO BBL011665 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CC(C)CC=O BBL027631 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.1 CC(O)CCO BBL037424 [2,0,0,0,0,0|0,0,2]=4 55 B5R0.1 CCCC(=O)Cl BBL011417 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.1 CCCC(C)O BBL011460 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CCC[N+](=O)[O-] BBL011437 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 CCOC(=O)Cl BBL011487 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.1 CNCC(N)=O BBL011928 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 COCC(=O)Cl BBL027308 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.1 CSCC(C)=O BBL100878 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 C\C=C\C(=O)Cl BBL011366 [2,0,0,0,0,0|1,0,1]=4 64 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,1]=3 65 B5R0.1 NC(=O)CCCl BBL011453 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 NCCC(=O)O BBL037332 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.1 O=C(Cl)CCBr BBL011521 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 O=C(O)CCCl BBL012215 [2,0,0,0,0,0|1,0,0]=3 69 B5R0.2 CCCCC=O BBL027632 [2,0,0,0,0,0|0,0,1]=3 70 B7R0.2 CNC(C)CC(N)=O BBL024637 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.3 CCCCC(=O)CC BBL011476 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.3 CCCCC(=O)NN BBL027902 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.3 CNC(=O)CCCN BBL022745 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.3 CNCCC(=O)NC BBL023441 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.3 CNCC\C(N)=N\O BBL035311 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.3 COC(=O)CCCCl BBL011535 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.3 COCC\C(N)=N\O BBL018147 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.3 NNC(=O)CCCO BBL009673 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.4 CCCCCC(C)=O BBL011381 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.4 CCCCOC(=O)Cl BBL011392 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.4 CCCOCC(=O)O BBL008506 [1,1,0,0,0,0|0,0,1]=3 82 B7R0.4 CCC\C=C/C(=O)O BBL029832 [1,1,0,0,0,0|0,0,2]=4 83 B7R0.4 C\C=C\C=C/C(=O)O BBL011617 [1,1,0,0,0,0|0,0,2]=4 84 B7R0.4 NCCCCC(=O)O BBL027702 [1,1,0,0,0,0|0,0,1]=3 85 B7R0.5 CC(=O)N(C)CCO BBL003665 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.9 CC(=O)CC(C)(C)O BBL027463 [0,1,0,0,1,0|1,0,1]=4 87 B7R0.16 CC(=O)C(Cl)C(C)=O BBL011522 [0,1,0,0,1,0|1,0,0]=3 88 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [0,1,0,0,1,0|1,0,0]=3 89 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [0,1,0,0,1,0|1,0,1]=4 90 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [0,1,0,0,1,0|0,0,2]=4 91 B9R0.1 COC(=O)CCNC(C)C BBL036837 [0,1,0,0,0,1|1,0,1]=4 92 B9R0.7 O=C(O)CCC(=O)C(=O)O BBL010614 [0,1,0,0,0,1|1,0,0]=3 93 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BBL029414 [0,1,0,0,0,1|1,0,1]=4 94 B9R0.53 NN(CC(=O)O)CC(=O)O BBL011592 [0,1,0,0,0,1|1,0,0]=3 95 B9R0.53 O=C(O)CC(=O)CC(=O)O BBL027398 [0,1,0,0,0,1|1,0,0]=3 96 B9R0.56 CS(=O)(=O)NCCC(=O)O BBL003647 [0,1,0,0,0,1|1,0,0]=3 97 B9R0.23 COC(=O)C(=O)CC(C)=O BBL027990 [0,2,0,0,0,0|0,0,1]=3 98 B9R0.23 COC(=O)C(N)CC(C)C BBL010084 [0,2,0,0,0,0|1,0,1]=4 99 B9R0.24 COC(=O)C#CC(=O)OC BBL036264 [0,2,0,0,0,0|0,0,2]=4 100 B9R0.24 NNC(=O)CCC(=O)NN BBL035998 [0,2,0,0,0,0|2,0,0]=4 101 B9R0.43 CCN(CC)CCC(=O)O BBL030473 [0,2,0,0,0,0|2,0,0]=4 102 B9R0.48 CCOC(=O)CCC(C)=O BBL009708 [0,2,0,0,0,0|0,0,0]=2 103 B9R0.48 COCC(=O)NCC(=O)O BBL031276 [0,2,0,0,0,0|1,0,0]=3 104 B9R0.10 CN(CC(=O)O)S(C)(=O)=O BBL011898 [0,2,0,0,0,0|2,0,0]=4 105 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O BBL001759 [0,2,0,0,0,0|1,0,0]=3 106 B9R0.79 O=C(O)C(O)C(O)C(=O)O BBL011588 [0,2,0,0,0,0|1,0,0]=3 107 B7R1.2 CC1CCC(=O)O1 BBL011475 [1,0,0,1,0,0|0,0,1]=3 108 B7R1.2 CC1COC(=O)O1 BBL027518 [1,0,0,1,0,0|1,0,1]=4 109 B7R1.2 NC1=CC(=O)CC1 BBL032125 [1,0,0,1,0,0|1,0,1]=4 110 B7R1.2 O=C1C=C(Cl)CC1 BBL032126 [1,0,0,1,0,0|1,0,1]=4 111 B7R1.2 O=C1CCC(=O)C1 BBL011146 [1,0,0,1,0,0|0,0,0]=2 112 B7R1.2 O=C1CNC(=O)N1 BBL013200 [1,0,0,1,0,0|2,0,0]=4 113 B7R1.3 O=C1CCCCN1 BBL027557 [1,0,0,1,0,0|1,0,1]=4 114 B7R1.3 O=C1CCOCC1 BBL027597 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.18 O=C(O)C1CNC1 BBL101508 [1,0,0,1,0,0|1,0,0]=3 116 B9R1.35 O=C(O)C1CC(O)CN1 BBL001541 [0,0,0,1,0,1|0,0,2]=4 117 B9R1.35 O=C1CCC(C(=O)O)N1 BBL011576 [0,0,0,1,0,1|1,0,0]=3 118 B5R0.5 C=C(C)C(=O)Cl BBL010941 [0,0,0,0,2,0|2,0,0]=4 119 B5R0.5 C=C(C)C(=O)O BBL011616 [0,0,0,0,2,0|1,0,0]=3 120 B5R0.5 C=C(C)C(N)=O BBL011416 [0,0,0,0,2,0|2,0,0]=4 121 B5R0.5 CC(=O)C(=O)O BBL027390 [0,0,0,0,2,0|0,0,0]=2 122 B5R0.5 CC(O)C(=O)O BBL027466 [0,0,0,0,2,0|0,0,2]=4 123 B5R0.5 CC(S)C(=O)O BBL011561 [0,0,0,0,2,0|0,1,1]=4 124 B5R0.5 O=C(Cl)C(=O)Cl BBL011493 [0,0,0,0,2,0|2,0,0]=4 125 B5R0.5 O=C(O)C(=O)O BBL003000 [0,0,0,0,2,0|1,0,0]=3 126 B9R0.55 O=C(O)CCCCC(=O)O BBL011615 [0,0,0,0,0,2|1,0,0]=3