0 B7R0.6 CC(=O)CCC(=O)O BBL027404 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 CC(=O)CCC(C)=O BBL027731 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)\C=C\C(C)C BBL027791 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 CC(=O)\C=C\N(C)C BBL028273 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,0,0,0,0,0|3,0,1]=4 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|0,0,2]=2 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|1,0,2]=4 11 B8R0.9 COC(=O)CCC(C)=O BBL011529 [0,1,0,0,0,0|1,0,2]=4 12 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 C=C(CC(=O)O)C(=O)O BBL011584 [0,1,0,0,0,0|0,0,1]=2 15 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.23 CC(NC(N)=O)C(=O)O BBL027929 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.23 C\C(=C/C(=O)O)C(=O)O BBL023435 [0,1,0,0,0,0|0,0,0]=1 18 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|0,0,2]=3 19 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|0,0,2]=3 20 B8R1.3 O=C1C=CC(=O)C=C1 BBL010327 [0,0,0,1,0,0|2,0,0]=3 21 B8R1.3 OC1=NC=C(Cl)C=C1 BBL027573 [0,0,0,1,0,0|3,0,0]=4 22 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,0|1,0,2]=4 23 B6R0.2 CC(C)=CC(=O)Cl BBL027309 [0,0,0,0,1,0|3,0,0]=4 24 B6R0.2 CC(O)CC(=O)O BBL027467 [0,0,0,0,1,0|1,0,2]=4 25 B6R0.2 NC(=O)NC(N)=O BBL012096 [0,0,0,0,1,0|3,0,0]=4 26 B8R0.28 O=C(O)CNCC(=O)O BBL027454 [0,0,0,0,0,1|0,0,2]=3 27 B5R0.1 C=COC(C)=O BBL036266 [2,0,0,0,0,0|2,0,0]=4 28 B5R0.1 C\C=C\C(=O)Cl BBL011366 [2,0,0,0,0,0|1,0,1]=4 29 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,1]=3 30 B7R0.3 COC(=O)\C=C\CBr BBL011112 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.3 CO\C=C\C(=O)OC BBL028237 [1,1,0,0,0,0|2,0,0]=4 32 B7R0.4 CCC\C=C/C(=O)O BBL029832 [1,1,0,0,0,0|1,0,1]=4 33 B7R0.4 C\C=C\C=C/C(=O)O BBL011617 [1,1,0,0,0,0|1,0,0]=3 34 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [0,1,0,0,1,0|0,0,1]=3 35 B9R0.7 O=C(O)CCC(=O)C(=O)O BBL010614 [0,1,0,0,0,1|0,0,1]=3 36 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BBL029414 [0,1,0,0,0,1|0,0,0]=2 37 B9R0.53 NN(CC(=O)O)CC(=O)O BBL011592 [0,1,0,0,0,1|0,0,2]=4 38 B9R0.53 O=C(O)CC(=O)CC(=O)O BBL027398 [0,1,0,0,0,1|0,0,1]=3 39 B9R0.23 COC(=O)C(=O)CC(C)=O BBL027990 [0,2,0,0,0,0|1,0,1]=4 40 B9R0.24 COC(=O)C#CC(=O)OC BBL036264 [0,2,0,0,0,0|0,0,2]=4 41 B9R0.48 COCC(=O)NCC(=O)O BBL031276 [0,2,0,0,0,0|1,0,1]=4 42 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O BBL001759 [0,2,0,0,0,0|0,0,2]=4 43 B9R0.79 O=C(O)C(O)C(O)C(=O)O BBL011588 [0,2,0,0,0,0|0,0,2]=4 44 B7R1.3 OC1=CN=CC=C1 BBL010946 [1,0,0,1,0,0|2,0,0]=4 45 B7R1.3 OC1=NC=CC=C1 BBL027571 [1,0,0,1,0,0|2,0,0]=4 46 B9R1.35 CC(=O)C1=CC=C(C)O1 BBL027428 [0,0,0,1,0,1|2,0,0]=4 47 B9R1.35 CC1=CC=C(C(=O)O)S1 BBL037421 [0,0,0,1,0,1|1,1,0]=4 48 B9R1.35 CC1=NC(C(=O)O)=CO1 BBL028443 [0,0,0,1,0,1|2,0,0]=4 49 B9R1.35 NC(=O)C1=CC=C(Br)O1 BBL037288 [0,0,0,1,0,1|2,0,0]=4 50 B9R1.35 NC1=NC(C(=O)O)=CS1 BBL003682 [0,0,0,1,0,1|2,0,0]=4 51 B9R1.35 O=C(O)C1=CC(Br)=CS1 BBL038304 [0,0,0,1,0,1|2,0,0]=4 52 B9R1.35 O=C(O)C1=CC(Cl)=CN1 BBL025690 [0,0,0,1,0,1|2,0,0]=4 53 B9R1.35 O=C(O)C1=CC=C(Br)O1 BBL009134 [0,0,0,1,0,1|1,0,0]=3 54 B9R1.35 O=C(O)C1=CC=C(Br)S1 BBL016317 [0,0,0,1,0,1|1,1,0]=4 55 B9R1.35 O=C(O)C1=CC=C(Cl)S1 BBL037515 [0,0,0,1,0,1|1,1,0]=4 56 B9R1.35 O=C(O)C1=CC=C(F)S1 BBL040753 [0,0,0,1,0,1|1,1,0]=4 57 B9R1.35 O=C(O)C1=CN=C(Br)S1 BBL010885 [0,0,0,1,0,1|1,1,0]=4 58 B9R1.35 O=C(O)C1=CSC(Br)=N1 BBL010836 [0,0,0,1,0,1|2,0,0]=4 59 B9R1.35 O=C(O)C1=NNC(O)=N1 BBL025792 [0,0,0,1,0,1|2,0,0]=4 60 B9R1.35 O=C1C=C(C(=O)O)NN1 BBL010248 [0,0,0,1,0,1|2,0,0]=4 61 B9R1.35 O=C1NC=C(C(=O)O)N1 BBL003459 [0,0,0,1,0,1|1,0,0]=3 62 B9R1.69 CC1=CC(=O)C(O)=CO1 BBL034899 [0,1,0,1,0,0|2,0,0]=4 63 B9R1.69 CC1=CC(=O)C=CC1=O BBL037012 [0,1,0,1,0,0|2,0,0]=4 64 B5R0.5 C=C(C)C(=O)O BBL011616 [0,0,0,0,2,0|2,0,0]=4 65 B5R0.5 CC(=O)C(=O)O BBL027390 [0,0,0,0,2,0|1,0,0]=3 66 B5R0.5 CC(O)C(=O)O BBL027466 [0,0,0,0,2,0|1,0,1]=4 67 B5R0.5 O=C(Cl)C(=O)Cl BBL011493 [0,0,0,0,2,0|2,0,0]=4 68 B5R0.5 O=C(O)C(=O)O BBL003000 [0,0,0,0,2,0|0,0,0]=2 69 B9R0.55 O=C(O)CCCCC(=O)O BBL011615 [0,0,0,0,0,2|0,0,2]=4 70 B9R0.55 O=C(O)\C=C\C=C\C(=O)O BBL027396 [0,0,0,0,0,2|0,0,0]=2