0 B7R0.2 CNC(C)CC(C)C BBL023276 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.2 CNC(C)CC(N)=O BBL024637 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.2 COC(=O)CC(C)=O BBL011420 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.1 CCC(C)N=C=O BBL037641 [1,0,0,0,0,0|1,0,1]=3 4 B6R0.1 CCC(C)N=C=S BBL027965 [1,0,0,0,0,0|1,1,1]=4 5 B6R0.1 CNCC(C)OC BBL003985 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.2 CC(C)=CC(=O)Cl BBL027309 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.2 CC(C)CC(=O)Cl BBL027310 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.2 CC(C)CC(=O)O BBL027399 [1,0,0,0,0,0|0,0,0]=1 9 B6R0.2 CC(C)OC(=S)[S-] BBL011317 [1,0,0,0,0,0|1,2,0]=4 10 B6R0.2 CC(O)CC(=O)O BBL027467 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 CN(C)CC(N)=S BBL029022 [1,0,0,0,0,0|2,1,0]=4 12 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.4 CC(=O)CCCCl BBL010617 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.4 CC(=O)NCCN BBL027688 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.4 CCCCC(=O)Cl BBL012216 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.4 CCCCC(C)=O BBL011434 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 CNCCC(N)=O BBL023425 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 NCCCC(=O)O BBL008590 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.4 O=C(Cl)CCCCl BBL011409 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.2 CCC(C)C(N)C(=O)O BBL100034 [0,1,0,0,0,0|0,0,0]=1 21 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O BBL033474 [0,1,0,0,0,0|1,0,0]=2 22 B8R0.5 CCOC(=O)CC(=O)O BBL011139 [0,1,0,0,0,0|1,0,1]=3 23 B8R0.5 CCOC(=O)CC(C)=O BBL012204 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.16 COC(CC(C)=O)OC BBL011444 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.19 CCC(=O)CC(C)CC BBL011426 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.19 CCC(C)NC(=O)CCl BBL003704 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.19 COC(=O)CC(=O)CCl BBL027316 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.19 COC(=O)CC(=O)OC BBL011438 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 CC(O)CC(O)C(C)C BBL030511 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CN(CC(=O)O)C(=N)N BBL012187 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|2,0,1]=4 33 B8R1.1 O=C1NCC(CCl)O1 BBL027510 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.4 CC1CCCC(=O)C1 BBL013179 [0,0,0,1,0,0|1,0,0]=2 35 B8R1.4 CC1CCNC(C)C1 BBL038129 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.4 CN1CCCC(O)C1 BBL027590 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.51 NC1CCS(=O)(=O)C1 BBL012872 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.51 O=S1(=O)CCC(O)C1 BBL028289 [0,0,0,1,0,0|2,0,1]=4 39 B6R0.3 CCC(Br)C(=O)O BBL011564 [0,0,0,0,1,0|1,0,0]=2 40 B6R0.3 CCC(N)C(=O)O BBL012213 [0,0,0,0,1,0|1,0,0]=2 41 B6R0.3 CNC(C)C(=O)O BBL022510 [0,0,0,0,1,0|1,0,0]=2 42 B6R0.3 C\C=C(\C)C(=O)O BBL012257 [0,0,0,0,1,0|0,0,2]=3 43 B6R0.3 NC(CO)C(=O)O BBL012102 [0,0,0,0,1,0|2,0,0]=3 44 B6R0.3 NC(CS)C(=O)O BBL012104 [0,0,0,0,1,0|2,0,0]=3 45 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,0,0,0,0,1|2,0,1]=4 46 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,0,0,0,0,1|2,0,1]=4 47 B5R0.1 CC(=O)CCO BBL028076 [2,0,0,0,0,0|2,0,0]=4 48 B5R0.1 CC(C)CC=O BBL027631 [2,0,0,0,0,0|0,0,0]=2 49 B5R0.1 CC(C)CCBr BBL011503 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.1 CC(C)CCS BBL027486 [2,0,0,0,0,0|0,1,1]=4 51 B5R0.1 CC(C)N=C=O BBL037676 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 CC(O)CCO BBL037424 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CCCC(=O)Cl BBL011417 [2,0,0,0,0,0|1,0,0]=3 54 B5R0.1 CCCC(C)O BBL011460 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.1 CCC[N+](=O)[O-] BBL011437 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.1 CCOC(=O)Cl BBL011487 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.1 CNCC(N)=O BBL011928 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 COCC(=O)Cl BBL027308 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 CSCC(C)=O BBL100878 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,2]=4 62 B5R0.1 NC(=O)CCCl BBL011453 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.1 NCCC(=O)O BBL037332 [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 O=C(Cl)CCBr BBL011521 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 O=C(O)CCCl BBL012215 [2,0,0,0,0,0|1,0,0]=3 66 B5R0.2 CCCCC=O BBL027632 [2,0,0,0,0,0|0,0,0]=2 67 B5R0.2 CCCCCN BBL011398 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.2 CCNCCO BBL027409 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.3 CCC(N)CO BBL027677 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.3 OCC(O)CCl BBL011374 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.12 CCN(CC)CCO BBL012211 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.9 CC(=O)CC(C)(C)O BBL027463 [1,1,0,0,0,0|1,0,0]=3 73 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [1,1,0,0,0,0|0,0,0]=2 74 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [1,1,0,0,0,0|1,0,0]=3 75 B7R0.4 CCCCCC(C)=O BBL011381 [1,1,0,0,0,0|1,0,0]=3 76 B7R0.4 CCCCOC(=O)Cl BBL011392 [1,1,0,0,0,0|1,0,0]=3 77 B7R0.4 CCCOCC(=O)O BBL008506 [1,1,0,0,0,0|0,0,0]=2 78 B7R0.4 CCC\C=C/C(=O)O BBL029832 [1,1,0,0,0,0|0,0,1]=3 79 B7R0.4 NCCCCC(=O)O BBL027702 [1,1,0,0,0,0|0,0,0]=2 80 B7R0.6 CC(=O)CCC(=O)O BBL027404 [1,1,0,0,0,0|0,0,1]=3 81 B7R0.6 CC(=O)CCC(C)=O BBL027731 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.6 CC(=O)CCN(C)C BBL013551 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.6 CC(=O)NCC(=O)O BBL020087 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.6 CC(C)COC(=O)Cl BBL011424 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.6 CC(C)OCC(=O)O BBL031299 [1,1,0,0,0,0|1,0,0]=3 86 B7R0.6 O=C(O)CCC(=O)O BBL002473 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.13 COC(C)(C)C(=O)O BBL013945 [0,1,0,0,1,0|1,0,0]=3 88 B7R0.15 CCC(CC)C(=O)O BBL018400 [0,1,0,0,1,0|0,0,0]=2 89 B7R0.15 CCC(NC)C(=O)O BBL022845 [0,1,0,0,1,0|0,0,0]=2 90 B7R0.15 COC(OC)C(C)=O BBL011442 [0,1,0,0,1,0|2,0,0]=4 91 B9R0.42 CCC(C)NC(=O)C(=O)O BBL000518 [0,1,0,0,0,1|0,0,1]=3 92 B9R0.43 CCN(CC)CCC(=O)O BBL030473 [0,1,0,0,0,1|1,0,0]=3 93 B9R0.48 COCC(=O)NCC(=O)O BBL031276 [0,1,0,0,0,1|1,0,1]=4 94 B9R0.27 CCC(C)C(N)C(=O)OC BBL010092 [0,2,0,0,0,0|0,0,0]=2 95 B9R0.41 CCN(CC)C(=O)C(=O)O BBL022658 [0,2,0,0,0,0|1,0,1]=4 96 B9R0.34 COCC(=O)CC(=O)OC BBL027775 [0,2,0,0,0,0|1,0,1]=4 97 B9R0.34 COCC(C)NC(=O)CCl BBL034879 [0,2,0,0,0,0|2,0,0]=4 98 B9R0.26 CCN(CC)CC(=O)NN BBL019296 [0,2,0,0,0,0|2,0,0]=4 99 B9R0.10 CN(CC(=O)O)S(C)(=O)=O BBL011898 [0,2,0,0,0,0|2,0,0]=4 100 B7R1.2 CC1CCC(=O)O1 BBL011475 [1,0,0,1,0,0|1,0,0]=3 101 B7R1.2 CC1COC(=O)O1 BBL027518 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.2 O=C1CCC(=O)C1 BBL011146 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.7 CCCCC1CO1 BBL011099 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.14 O=[SH+]1(=[O-])CCCC1 BBL033862 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.18 O=C(O)C1CNC1 BBL101508 [1,0,0,1,0,0|1,0,0]=3 106 B9R1.1 CCN1CCC(=O)CC1 BBL011452 [0,0,0,1,0,1|2,0,0]=4 107 B9R1.35 O=C(O)C1CC(O)CN1 BBL001541 [0,0,0,1,0,1|2,0,0]=4 108 B9R1.35 O=C1CCC(C(=O)O)N1 BBL011576 [0,0,0,1,0,1|1,0,1]=4 109 B9R1.13 O=C(O)CN1CCCC1 BBL012295 [0,1,0,1,0,0|1,0,0]=3 110 B9R1.34 CC1CC(=O)CC(=O)C1 BBL036984 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.34 CC1CC(=O)OC(=O)C1 BBL027601 [0,1,0,1,0,0|0,0,1]=3 112 B9R1.38 CC1CC(C)S(=O)(=O)C1 BBL027528 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.66 CC1(C)CC(=O)CCO1 BBL010566 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.146 CC1(N)CCS(=O)(=O)C1 BBL028680 [0,1,0,1,0,0|1,0,1]=4 115 B5R0.5 C=C(C)C(=O)O BBL011616 [1,0,0,0,1,0|0,0,2]=4 116 B5R0.5 CC(=O)C(=O)O BBL027390 [1,0,0,0,1,0|1,0,1]=4 117 B5R0.5 CC(C)C(=N)N BBL011900 [1,0,0,0,1,0|2,0,0]=4 118 B5R0.5 CC(C)[N+](=O)[O-] BBL011484 [1,0,0,0,1,0|1,0,1]=4 119 B5R0.5 CC(O)C(=O)O BBL027466 [1,0,0,0,1,0|1,0,0]=3 120 B5R0.5 CC(O)C(N)=O BBL012097 [1,0,0,0,1,0|2,0,0]=4 121 B5R0.5 CC(S)C(=O)O BBL011561 [1,0,0,0,1,0|1,0,0]=3 122 B5R0.5 CN(C)C(=O)Cl BBL027301 [1,0,0,0,1,0|2,0,0]=4 123 B5R0.5 C[C@H](N)C(N)=O BBL011232 [1,0,0,0,1,0|2,0,0]=4 124 B5R0.5 O=C(O)C(Cl)Cl BBL011449 [1,0,0,0,1,0|2,0,0]=4 125 B9R0.1 CCC(C)NCCC(N)=O BBL024550 [0,0,0,0,0,2|1,0,0]=3