0 B6R0.2 CC(=O)NC(=N)N BBL013469 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.2 CC(=O)NC(N)=S BBL011418 [0,0,0,0,0,0|3,1,0]=4 2 B6R0.2 CC(C)=CC(=O)Cl BBL027309 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.2 CC(C)CC(=O)Cl BBL027310 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.2 CC(C)CC(=O)O BBL027399 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.2 CC(C)OC(=S)[S-] BBL011317 [0,0,0,0,0,0|1,2,1]=4 6 B6R0.2 CC(O)CC(=O)O BBL027467 [0,0,0,0,0,0|1,0,2]=3 7 B6R0.2 CN(C)CC(N)=S BBL029022 [0,0,0,0,0,0|2,1,1]=4 8 B6R0.2 N=C(N)CC(N)=O BBL018903 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.2 NC(=O)NC(N)=O BBL012096 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 C=C(C)CCO BBL027415 [1,0,0,0,0,0|0,0,3]=4 11 B5R0.1 C=COC(C)=O BBL036266 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 CC(=O)CCO BBL028076 [1,0,0,0,0,0|1,0,2]=4 13 B5R0.1 CC(C)=CCO BBL011665 [1,0,0,0,0,0|0,0,1]=2 14 B5R0.1 CC(C)CC=O BBL027631 [1,0,0,0,0,0|0,0,2]=3 15 B5R0.1 CC(C)N=C=O BBL037676 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.1 CCCC(=O)Cl BBL011417 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 CCOC(=O)Cl BBL011487 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CNCC(=O)O BBL009707 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CNCC(N)=O BBL011928 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.1 COCC(=O)Cl BBL027308 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CSCC(C)=O BBL100878 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 C\C=C\C(=O)Cl BBL011366 [1,0,0,0,0,0|1,0,0]=2 23 B5R0.1 C\C=C\C(=O)O BBL027395 [1,0,0,0,0,0|0,0,0]=1 24 B5R0.1 NCCC(=O)O BBL037332 [1,0,0,0,0,0|1,0,2]=4 25 B5R0.1 O=C(O)CCCl BBL012215 [1,0,0,0,0,0|1,0,2]=4 26 B7R0.2 CC(C)CC(=O)NN BBL016229 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.2 CC(C)NC(=O)CN BBL030729 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.2 CNC(C)CC(N)=O BBL024637 [0,1,0,0,0,0|1,0,2]=4 29 B7R0.2 COC(=O)CC(C)=O BBL011420 [0,1,0,0,0,0|1,0,1]=3 30 B7R0.2 COC(=O)CC(C)C BBL011395 [0,1,0,0,0,0|0,0,2]=3 31 B7R0.9 CC(=O)CC(C)(C)O BBL027463 [0,1,0,0,0,0|1,0,2]=4 32 B7R0.16 CC(=O)C(Cl)C(C)=O BBL011522 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [0,1,0,0,0,0|0,0,2]=3 35 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [0,1,0,0,0,0|1,0,2]=4 36 B7R1.2 CC1=CC(O)=NO1 BBL033480 [0,0,0,1,0,0|2,0,0]=3 37 B7R1.2 CC1=NNC(N)=C1 BBL010620 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.2 CC1=NOC(N)=C1 BBL010138 [0,0,0,1,0,0|2,0,0]=3 39 B7R1.2 CC1CCC(=O)O1 BBL011475 [0,0,0,1,0,0|2,0,1]=4 40 B7R1.2 CC1COC(=O)O1 BBL027518 [0,0,0,1,0,0|1,0,1]=3 41 B7R1.2 NC1=CC(=O)CC1 BBL032125 [0,0,0,1,0,0|2,0,0]=3 42 B7R1.2 NC1=CC(O)=NO1 BBL028339 [0,0,0,1,0,0|3,0,0]=4 43 B7R1.2 NC1=CC([O-])=NO1 BBL036764 [0,0,0,1,0,0|3,0,0]=4 44 B7R1.2 O=C1C=C(Cl)CC1 BBL032126 [0,0,0,1,0,0|2,0,0]=3 45 B7R1.2 O=C1CCC(=O)C1 BBL011146 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.2 O=C1CNC(=O)N1 BBL013200 [0,0,0,1,0,0|3,0,0]=4 47 B5R0.5 C=C(C)C(=O)Cl BBL010941 [0,0,0,0,1,0|1,0,1]=3 48 B5R0.5 C=C(C)C(=O)O BBL011616 [0,0,0,0,1,0|0,0,1]=2 49 B5R0.5 C=C(C)C(N)=O BBL011416 [0,0,0,0,1,0|1,0,1]=3 50 B5R0.5 CC(=O)C(=O)O BBL027390 [0,0,0,0,1,0|1,0,0]=2 51 B5R0.5 CC(C)C(=N)N BBL011900 [0,0,0,0,1,0|2,0,1]=4 52 B5R0.5 CC(C)[N+](=O)[O-] BBL011484 [0,0,0,0,1,0|1,0,2]=4 53 B5R0.5 CC(O)C(=O)O BBL027466 [0,0,0,0,1,0|1,0,1]=3 54 B5R0.5 CC(O)C(N)=O BBL012097 [0,0,0,0,1,0|2,0,1]=4 55 B5R0.5 CC(S)C(=O)O BBL011561 [0,0,0,0,1,0|1,0,1]=3 56 B5R0.5 CN(C)C(=N)N BBL029880 [0,0,0,0,1,0|3,0,0]=4 57 B5R0.5 CN(C)C(=O)Cl BBL027301 [0,0,0,0,1,0|2,0,0]=3 58 B5R0.5 CN(C)C(=S)Cl BBL027489 [0,0,0,0,1,0|2,1,0]=4 59 B5R0.5 CN(C)C(=S)[S-] BBL012267 [0,0,0,0,1,0|1,2,0]=4 60 B5R0.5 C[C@H](N)C(N)=O BBL011232 [0,0,0,0,1,0|2,0,1]=4 61 B5R0.5 O=C(Cl)C(=O)Cl BBL011493 [0,0,0,0,1,0|3,0,0]=4 62 B5R0.5 O=C(O)C(=O)O BBL003000 [0,0,0,0,1,0|2,0,0]=3 63 B5R0.5 O=C(O)C(Cl)Cl BBL011449 [0,0,0,0,1,0|2,0,1]=4 64 B7R0.6 CC(=O)CCC(=O)O BBL027404 [0,0,0,0,0,1|1,0,1]=3 65 B7R0.6 CC(=O)CCC(C)=O BBL027731 [0,0,0,0,0,1|2,0,1]=4 66 B7R0.6 CC(=O)CCN(C)C BBL013551 [0,0,0,0,0,1|2,0,1]=4 67 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,0,0,0,0,1|1,0,1]=3 68 B7R0.6 CC(=O)\C=C\C(C)C BBL027791 [0,0,0,0,0,1|1,0,1]=3 69 B7R0.6 CC(=O)\C=C\N(C)C BBL028273 [0,0,0,0,0,1|2,0,0]=3 70 B7R0.6 CC(C)COC(=O)Cl BBL011424 [0,0,0,0,0,1|1,0,2]=4 71 B7R0.6 CC(C)OCC(=O)O BBL031299 [0,0,0,0,0,1|0,0,2]=3 72 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,0,0,0,0,1|2,0,1]=4 73 B7R0.6 O=C(O)C#CC(=O)O BBL011589 [0,0,0,0,0,1|2,0,1]=4 74 B7R0.6 O=C(O)CCC(=O)O BBL002473 [0,0,0,0,0,1|2,0,1]=4 75 B7R0.6 O=C([O-])C#CC(=O)O BBL011590 [0,0,0,0,0,1|2,0,1]=4 76 B4R0.1 C#CC(=O)O BBL011346 [2,0,0,0,0,0|0,0,2]=4 77 B4R0.1 CC(=O)CO BBL011436 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 CC(C)C=O BBL034648 [2,0,0,0,0,0|0,0,1]=3 79 B4R0.1 CNC(N)=O BBL013131 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.1 COC(=O)Cl BBL011482 [2,0,0,0,0,0|2,0,0]=4 81 B4R0.1 COC(N)=O BBL011430 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.1 C\C(N)=N\O BBL005334 [2,0,0,0,0,0|2,0,0]=4 83 B4R0.1 O=C(O)CCl BBL037260 [2,0,0,0,0,0|1,0,1]=4 84 B4R0.2 C\C=C\C#N BBL036260 [2,0,0,0,0,0|1,0,1]=4 85 B4R0.2 C\C=C\C=O BBL011428 [2,0,0,0,0,0|0,0,0]=2 86 B4R0.2 C\C=C\CO BBL027414 [2,0,0,0,0,0|0,0,1]=3 87 B6R0.3 CC(C)\C(N)=N\O BBL005403 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.3 CCC(Br)C(=O)O BBL011564 [1,1,0,0,0,0|0,0,2]=4 89 B6R0.3 CCC(N)C(=O)O BBL012213 [1,1,0,0,0,0|0,0,2]=4 90 B6R0.3 CNC(C)C(=O)O BBL022510 [1,1,0,0,0,0|1,0,1]=4 91 B6R0.3 COC(=O)C(C)=O BBL027724 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.3 C\C=C(\C)C(=O)O BBL012257 [1,1,0,0,0,0|0,0,0]=2 93 B6R0.4 C=CCCC(=O)O BBL027458 [1,1,0,0,0,0|0,0,2]=4 94 B6R0.4 NCCCC(=O)O BBL008590 [1,1,0,0,0,0|0,0,2]=4 95 B6R0.7 CC(C)(C)C(=O)Cl BBL011382 [0,1,0,0,1,0|1,0,1]=4 96 B6R0.7 CC(C)(N)C(=O)O BBL027672 [0,1,0,0,1,0|0,0,1]=3 97 B6R0.7 CC(C)(N)C(N)=O BBL022550 [0,1,0,0,1,0|1,0,1]=4 98 B8R0.9 COC(=O)CCC(C)=O BBL011529 [0,1,0,0,0,1|1,0,1]=4 99 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,1,0,0,0,1|1,0,1]=4 100 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,1,0,0,0,1|1,0,1]=4 101 B8R0.23 C=C(CC(=O)O)C(=O)O BBL011584 [0,1,0,0,0,1|2,0,0]=4 102 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,1|1,0,1]=4 103 B8R0.23 CC(C)NC(=O)C(=O)O BBL000516 [0,1,0,0,0,1|0,0,1]=3 104 B8R0.23 C\C(=C/C(=O)O)C(=O)O BBL023435 [0,1,0,0,0,1|2,0,0]=4 105 B8R0.2 CCC(C)C(N)C(=O)O BBL100034 [0,2,0,0,0,0|0,0,2]=4 106 B8R0.2 COC(=O)C(N)C(C)C BBL010086 [0,2,0,0,0,0|0,0,2]=4 107 B8R0.5 CCOC(=O)CC(=O)O BBL011139 [0,2,0,0,0,0|1,0,1]=4 108 B8R0.5 CCOC(=O)CC(C)=O BBL012204 [0,2,0,0,0,0|1,0,1]=4 109 B8R0.19 COC(=O)CC(=O)CCl BBL027316 [0,2,0,0,0,0|1,0,1]=4 110 B8R0.19 COC(=O)CC(=O)OC BBL011438 [0,2,0,0,0,0|1,0,1]=4 111 B8R0.27 CC(C)(S)C(N)C(=O)O BBL013214 [0,2,0,0,0,0|0,0,2]=4 112 B8R0.37 CN(C)C(C)(C)C(=O)O BBL013944 [0,2,0,0,0,0|1,0,1]=4 113 B6R1.2 O=C1C=CCC1 BBL100014 [1,0,0,1,0,0|1,0,0]=3 114 B6R1.2 O=C1OC=CO1 BBL027517 [1,0,0,1,0,0|1,0,1]=4 115 B6R1.2 O=C1OCCO1 BBL011402 [1,0,0,1,0,0|1,0,1]=4 116 B8R1.23 C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,1,0,1|0,0,2]=4 117 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,1|1,0,1]=4 118 B8R1.18 CC1=CC(=O)OC1=O BBL011623 [0,1,0,1,0,0|0,0,1]=3 119 B8R1.50 CC1=C(Br)C(O)=NO1 BBL033323 [0,1,0,1,0,0|2,0,0]=4 120 B8R1.50 CC1=NOC(C)=C1N BBL038495 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.50 O=C1COC(=O)C1Cl BBL011023 [0,1,0,1,0,0|1,0,1]=4 122 B8R1.50 O=C1OCC(O)=C1Br BBL031583 [0,1,0,1,0,0|1,0,0]=3 123 B8R0.28 CC(=O)CCC=C(C)C BBL027733 [0,0,0,0,0,2|1,0,0]=3 124 B8R0.28 CN(C)CCCC(=O)O BBL011871 [0,0,0,0,0,2|1,0,1]=4