0 B7R0.6 CC(=O)CCC(=O)O BBL027404 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(=O)CCC(C)=O BBL027731 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(=O)CCN(C)C BBL013551 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(C)OCC(=O)O BBL031299 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.6 O=C(O)C#CC(=O)O BBL011589 [0,0,0,0,0,0|0,0,2]=2 7 B7R0.6 O=C(O)CCC(=O)O BBL002473 [0,0,0,0,0,0|0,0,0]=0 8 B7R0.6 O=C([O-])C#CC(=O)O BBL011590 [0,0,0,0,0,0|0,0,3]=3 9 B7R0.6 O=C([O-])C#CC(=O)[O-] BBL002899 [0,0,0,0,0,0|0,0,4]=4 10 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.4 C=CCNC(N)=O BBL011340 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.4 C=CCOC(=O)Cl BBL011109 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 CC(=O)CCCCl BBL010617 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CCCCC(=O)Cl BBL012216 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CCCCC(C)=O BBL011434 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CNCCC(N)=O BBL023425 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 NCCCC(=O)O BBL008590 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.4 O=C(Cl)CCCCl BBL011409 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.9 CC(O)CCC(=O)NN BBL018741 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.9 COC(=O)CCC(C)=O BBL011529 [0,1,0,0,0,0|1,0,0]=2 21 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.23 C=C(CC(=O)O)C(=O)O BBL011584 [0,1,0,0,0,0|0,0,1]=2 24 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.23 CC(NC(N)=O)C(=O)O BBL027929 [0,1,0,0,0,0|2,0,0]=3 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|0,0,2]=3 28 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|0,0,0]=1 29 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|0,0,0]=1 30 B8R1.3 O=C1CCC(=O)CC1 BBL027348 [0,0,0,1,0,0|2,0,0]=3 31 B8R1.23 C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,1,0,0|2,0,0]=3 32 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,0|1,0,0]=2 33 B6R0.2 CC(C)CC(=O)O BBL027399 [0,0,0,0,1,0|2,0,1]=4 34 B6R0.2 CC(O)CC(=O)O BBL027467 [0,0,0,0,1,0|1,0,1]=3 35 B6R0.2 N=C(N)CC(N)=O BBL018903 [0,0,0,0,1,0|3,0,0]=4 36 B6R0.2 NC(=O)NC(N)=O BBL012096 [0,0,0,0,1,0|3,0,0]=4 37 B8R0.28 CC(=O)CCC=C(C)C BBL027733 [0,0,0,0,0,1|3,0,0]=4 38 B8R0.28 CN(C)CCCC(=O)O BBL011871 [0,0,0,0,0,1|3,0,0]=4 39 B8R0.28 O=C(O)CNCC(=O)O BBL027454 [0,0,0,0,0,1|0,0,0]=1 40 B5R0.1 C=C(C)CCO BBL027415 [2,0,0,0,0,0|2,0,0]=4 41 B5R0.1 CC(=O)CCO BBL028076 [2,0,0,0,0,0|1,0,0]=3 42 B5R0.1 CC(O)CCO BBL037424 [2,0,0,0,0,0|1,0,1]=4 43 B5R0.1 CCCC(=O)Cl BBL011417 [2,0,0,0,0,0|1,0,1]=4 44 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|1,0,1]=4 46 B5R0.1 NC(=O)CCCl BBL011453 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 NCCC(=O)O BBL037332 [2,0,0,0,0,0|1,0,0]=3 48 B5R0.1 O=C(Cl)CCBr BBL011521 [2,0,0,0,0,0|2,0,0]=4 49 B5R0.1 O=C(O)CCCl BBL012215 [2,0,0,0,0,0|1,0,0]=3 50 B5R0.2 CCCCC=O BBL027632 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.3 COC(=O)CCCCl BBL011535 [1,1,0,0,0,0|1,0,1]=4 52 B7R0.3 NNC(=O)CCCO BBL009673 [1,1,0,0,0,0|1,0,1]=4 53 B7R0.4 CCCOCC(=O)O BBL008506 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.4 NCCCCC(=O)O BBL027702 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.16 CC(=O)C(Cl)C(C)=O BBL011522 [0,1,0,0,1,0|2,0,0]=4 56 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [0,1,0,0,1,0|0,0,0]=2 57 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [0,1,0,0,1,0|1,0,1]=4 58 B9R0.7 O=C(O)CCC(=O)C(=O)O BBL010614 [0,1,0,0,0,1|0,0,0]=2 59 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BBL029414 [0,1,0,0,0,1|0,0,1]=3 60 B9R0.53 NN(CC(=O)O)CC(=O)O BBL011592 [0,1,0,0,0,1|0,0,0]=2 61 B9R0.53 O=C(O)CC(=O)CC(=O)O BBL027398 [0,1,0,0,0,1|0,0,0]=2 62 B9R0.56 CS(=O)(=O)NCCC(=O)O BBL003647 [0,1,0,0,0,1|1,0,1]=4 63 B9R0.23 COC(=O)C(=O)CC(C)=O BBL027990 [0,2,0,0,0,0|1,0,1]=4 64 B9R0.24 COC(=O)C#CC(=O)OC BBL036264 [0,2,0,0,0,0|0,0,2]=4 65 B9R0.24 NNC(=O)CCC(=O)NN BBL035998 [0,2,0,0,0,0|2,0,0]=4 66 B9R0.48 CCOC(=O)CCC(C)=O BBL009708 [0,2,0,0,0,0|1,0,0]=3 67 B9R0.48 COCC(=O)NCC(=O)O BBL031276 [0,2,0,0,0,0|1,0,0]=3 68 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O BBL001759 [0,2,0,0,0,0|0,0,0]=2 69 B9R0.79 O=C(O)C(O)C(O)C(=O)O BBL011588 [0,2,0,0,0,0|0,0,0]=2 70 B7R1.2 CC1CCC(=O)O1 BBL011475 [1,0,0,1,0,0|1,0,1]=4 71 B7R1.2 NC1=CC(=O)CC1 BBL032125 [1,0,0,1,0,0|2,0,0]=4 72 B7R1.2 O=C1C=C(Cl)CC1 BBL032126 [1,0,0,1,0,0|2,0,0]=4 73 B7R1.2 O=C1CCC(=O)C1 BBL011146 [1,0,0,1,0,0|1,0,0]=3 74 B7R1.2 O=C1CNC(=O)N1 BBL013200 [1,0,0,1,0,0|2,0,0]=4 75 B7R1.18 O=C(O)C1CNC1 BBL101508 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.35 O=C(O)C1CC(O)CN1 BBL001541 [0,0,0,1,0,1|1,0,1]=4 77 B9R1.35 O=C1CCC(C(=O)O)N1 BBL011576 [0,0,0,1,0,1|1,0,0]=3 78 B5R0.5 C=C(C)C(=O)O BBL011616 [0,0,0,0,2,0|2,0,0]=4 79 B5R0.5 CC(=O)C(=O)O BBL027390 [0,0,0,0,2,0|1,0,0]=3 80 B5R0.5 CC(O)C(=O)O BBL027466 [0,0,0,0,2,0|1,0,1]=4 81 B5R0.5 O=C(Cl)C(=O)Cl BBL011493 [0,0,0,0,2,0|2,0,0]=4 82 B5R0.5 O=C(O)C(=O)O BBL003000 [0,0,0,0,2,0|0,0,0]=2 83 B9R0.55 O=C(O)CCCCC(=O)O BBL011615 [0,0,0,0,0,2|0,0,0]=2 84 B9R0.55 O=C(O)\C=C\C=C\C(=O)O BBL027396 [0,0,0,0,0,2|0,0,2]=4