0 B7R0.6 CC(=O)CCC(=O)O BBL027404 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)CCC(C)=O BBL027731 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(=O)CCN(C)C BBL013551 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(=O)\C=C\C(C)C BBL027791 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.6 CC(=O)\C=C\N(C)C BBL028273 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 CC(C)COC(=O)Cl BBL011424 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.6 CC(C)OCC(=O)O BBL031299 [0,0,0,0,0,0|1,0,1]=2 8 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.6 O=C(O)C#CC(=O)O BBL011589 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.6 O=C(O)CCC(=O)O BBL002473 [0,0,0,0,0,0|2,0,1]=3 11 B7R0.6 O=C([O-])C#CC(=O)O BBL011590 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.4 CCCCC(=O)Cl BBL012216 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 CCCCC(C)=O BBL011434 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.4 CN(C)CCCO BBL011401 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.4 CNCCC(N)=O BBL023425 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 NCCCC(=O)O BBL008590 [1,0,0,0,0,0|1,0,2]=4 18 B8R0.9 COC(=O)CCC(C)=O BBL011529 [0,1,0,0,0,0|1,0,1]=3 19 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.23 C=C(CC(=O)O)C(=O)O BBL011584 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.23 CC(C)CC(N)C(N)=O BBL012271 [0,1,0,0,0,0|1,0,2]=4 24 B8R0.23 CC(C)NC(=O)C(=O)O BBL000516 [0,1,0,0,0,0|1,0,2]=4 25 B8R0.23 CC(NC(N)=O)C(=O)O BBL027929 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.23 CN(CC(=O)O)C(=N)N BBL012187 [0,1,0,0,0,0|3,0,0]=4 27 B8R0.23 C\C(=C/C(=O)O)C(=O)O BBL023435 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|2,0,1]=4 30 B8R1.3 O=C1CCC(=O)CC1 BBL027348 [0,0,0,1,0,0|2,0,1]=4 31 B8R1.23 C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,1,0,0|0,0,2]=3 32 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,0|1,0,1]=3 33 B6R0.2 CC(C)=CC(=O)Cl BBL027309 [0,0,0,0,1,0|1,0,0]=2 34 B6R0.2 CC(C)CC(=O)Cl BBL027310 [0,0,0,0,1,0|1,0,1]=3 35 B6R0.2 CC(C)CC(=O)O BBL027399 [0,0,0,0,1,0|0,0,1]=2 36 B6R0.2 CC(O)CC(=O)O BBL027467 [0,0,0,0,1,0|1,0,1]=3 37 B6R0.2 CN(C)CC(N)=S BBL029022 [0,0,0,0,1,0|2,1,0]=4 38 B6R0.2 N=C(N)CC(N)=O BBL018903 [0,0,0,0,1,0|3,0,0]=4 39 B8R0.28 CC(=O)CCC=C(C)C BBL027733 [0,0,0,0,0,1|1,0,0]=2 40 B8R0.28 CN(C)CCCC(=O)O BBL011871 [0,0,0,0,0,1|1,0,1]=3 41 B8R0.28 O=C(O)CNCC(=O)O BBL027454 [0,0,0,0,0,1|2,0,1]=4 42 B5R0.1 C=C(C)CCO BBL027415 [2,0,0,0,0,0|0,0,2]=4 43 B5R0.1 C=COC(C)=O BBL036266 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.1 CC(=O)CCO BBL028076 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.1 CC(C)=CCO BBL011665 [2,0,0,0,0,0|0,0,0]=2 46 B5R0.1 CC(C)CC=O BBL027631 [2,0,0,0,0,0|0,0,1]=3 47 B5R0.1 CCCC(=O)Cl BBL011417 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,0]=3 49 B5R0.1 CNCC(N)=O BBL011928 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.1 COCC(=O)Cl BBL027308 [2,0,0,0,0,0|2,0,0]=4 51 B5R0.1 CSCC(C)=O BBL100878 [2,0,0,0,0,0|2,0,0]=4 52 B5R0.1 C\C=C\C(=O)Cl BBL011366 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,0]=2 54 B5R0.1 NCCC(=O)O BBL037332 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.1 O=C(O)CCCl BBL012215 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.2 CCCCC=O BBL027632 [2,0,0,0,0,0|0,0,2]=4 57 B7R0.2 COC(=O)CC(C)=O BBL011420 [1,1,0,0,0,0|2,0,0]=4 58 B7R0.3 CO\C=C\C(=O)OC BBL028237 [1,1,0,0,0,0|1,0,1]=4 59 B7R0.4 CCCOCC(=O)O BBL008506 [1,1,0,0,0,0|0,0,2]=4 60 B7R0.4 CCC\C=C/C(=O)O BBL029832 [1,1,0,0,0,0|0,0,2]=4 61 B7R0.4 C\C=C\C=C/C(=O)O BBL011617 [1,1,0,0,0,0|0,0,1]=3 62 B7R0.4 NCCCCC(=O)O BBL027702 [1,1,0,0,0,0|0,0,2]=4 63 B7R0.9 CC(=O)CC(C)(C)O BBL027463 [0,1,0,0,1,0|1,0,1]=4 64 B7R0.16 CC(=O)C(Cl)C(C)=O BBL011522 [0,1,0,0,1,0|2,0,0]=4 65 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [0,1,0,0,1,0|2,0,0]=4 66 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [0,1,0,0,1,0|0,0,1]=3 67 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [0,1,0,0,1,0|1,0,1]=4 68 B9R0.1 C=CC(=C)CCC=C(C)C BBL036906 [0,1,0,0,0,1|2,0,0]=4 69 B9R0.1 COC(=O)CCNC(C)C BBL036837 [0,1,0,0,0,1|0,0,2]=4 70 B9R0.7 O=C(O)CCC(=O)C(=O)O BBL010614 [0,1,0,0,0,1|2,0,0]=4 71 B9R0.53 CC(=O)CC(=O)OC(C)C BBL027993 [0,1,0,0,0,1|1,0,1]=4 72 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BBL029414 [0,1,0,0,0,1|2,0,0]=4 73 B9R0.53 O=C(O)CC(=O)CC(=O)O BBL027398 [0,1,0,0,0,1|2,0,0]=4 74 B9R0.23 COC(=O)C(=O)CC(C)=O BBL027990 [0,2,0,0,0,0|2,0,0]=4 75 B9R0.23 COC(=O)C(N)CC(C)C BBL010084 [0,2,0,0,0,0|0,0,2]=4 76 B9R0.43 CCN(CC)CCC(=O)O BBL030473 [0,2,0,0,0,0|1,0,1]=4 77 B9R0.48 CCOC(=O)CCC(C)=O BBL009708 [0,2,0,0,0,0|1,0,1]=4 78 B9R0.48 COCC(=O)NCC(=O)O BBL031276 [0,2,0,0,0,0|2,0,0]=4 79 B7R1.2 CC1CCC(=O)O1 BBL011475 [1,0,0,1,0,0|0,0,2]=4 80 B7R1.2 O=C1CCC(=O)C1 BBL011146 [1,0,0,1,0,0|1,0,1]=4 81 B7R1.18 O=C(O)C1CNC1 BBL101508 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.35 CC1=CC=C(C(=O)O)S1 BBL037421 [0,0,0,1,0,1|1,0,1]=4 83 B9R1.35 CC1=NC(C(=O)O)=CO1 BBL028443 [0,0,0,1,0,1|1,0,1]=4 84 B9R1.133 O=S1(=O)CC=C(CBr)C1 BBL028612 [0,1,0,1,0,0|1,0,1]=4 85 B5R0.5 C=C(C)C(=O)Cl BBL010941 [0,0,0,0,2,0|1,0,1]=4 86 B5R0.5 C=C(C)C(=O)O BBL011616 [0,0,0,0,2,0|0,0,1]=3 87 B5R0.5 C=C(C)C(N)=O BBL011416 [0,0,0,0,2,0|1,0,1]=4 88 B5R0.5 CC(=O)C(=O)O BBL027390 [0,0,0,0,2,0|1,0,0]=3 89 B5R0.5 CC(O)C(=O)O BBL027466 [0,0,0,0,2,0|1,0,1]=4 90 B5R0.5 CC(S)C(=O)O BBL011561 [0,0,0,0,2,0|1,0,1]=4 91 B5R0.5 CN(C)C(=O)Cl BBL027301 [0,0,0,0,2,0|2,0,0]=4 92 B5R0.5 O=C(O)C(=O)O BBL003000 [0,0,0,0,2,0|2,0,0]=4