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|2,0,0]=2 3 B7R0.6 CC(=O)NCC(=O)O BBL020087 [0,0,0,0,0,0|2,0,1]=3 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|2,0,2]=4 6 B7R0.6 CC(C)COC(=O)Cl BBL011424 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.6 CC(C)OCC(=O)O BBL031299 [0,0,0,0,0,0|1,0,0]=1 8 B7R0.6 CN(C)CCN(C)C BBL011565 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.6 N=C(N)SCC(=O)O BBL013310 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.6 O=C(O)CCC(=O)O BBL002473 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.4 CC(=O)CCCCl BBL010617 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.4 CC(=O)NCCN BBL027688 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 CC(C)CN=C=S BBL027869 [1,0,0,0,0,0|1,1,1]=4 15 B6R0.4 CC(C)OCCCl BBL030951 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CCCCC(=O)Cl BBL012216 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 CCCCC(C)=O BBL011434 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.4 CN(C)CCC#N BBL013139 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 CN(C)CCCO BBL011401 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.4 CNCCC(N)=O BBL023425 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.4 NCCCC(=O)O BBL008590 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.4 O=C(Cl)CCCCl BBL011409 [1,0,0,0,0,0|2,0,0]=3 23 B8R0.9 CC(C)CNC(=O)CN BBL031396 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.9 CC(C)OCC(O)CN BBL028741 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.9 CC(O)CCC(=O)NN BBL018741 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.9 COC(=O)CCC(C)=O BBL011529 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.9 NCC(=O)NCC(=O)O BBL018705 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.9 O=C(O)CNC(=O)CCl BBL027867 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CC(C)CC(N)C(N)=O BBL012271 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.23 CC(C)NC(=O)C(=O)O BBL000516 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.23 CC(O)CC(O)C(C)C BBL030511 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.3 CC1CCC(N)CC1 BBL036898 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.3 CN1CCC(O)CC1 BBL012985 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.3 O=C1CCC(=O)CC1 BBL027348 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.23 C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,1,0,0|0,0,2]=3 39 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,0|1,0,1]=3 40 B8R1.35 CC(C)OCC1CO1 BBL027498 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.51 NC1CCS(=O)(=O)C1 BBL012872 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.51 O=S1(=O)CCC(O)C1 BBL028289 [0,0,0,1,0,0|2,0,1]=4 43 B6R0.2 CC(C)=CC(=O)Cl BBL027309 [0,0,0,0,1,0|1,0,2]=4 44 B6R0.2 CC(C)CC(=O)Cl BBL027310 [0,0,0,0,1,0|1,0,0]=2 45 B6R0.2 CC(C)CC(=O)O BBL027399 [0,0,0,0,1,0|0,0,0]=1 46 B6R0.2 CC(C)OC(=S)[S-] BBL011317 [0,0,0,0,1,0|1,2,0]=4 47 B6R0.2 CC(O)CC(=O)O BBL027467 [0,0,0,0,1,0|1,0,0]=2 48 B6R0.2 CN(C)CC(N)=S BBL029022 [0,0,0,0,1,0|2,1,0]=4 49 B8R0.28 CC(=O)CCC=C(C)C BBL027733 [0,0,0,0,0,1|1,0,1]=3 50 B8R0.28 CC(C)CCOC(=S)[S-] BBL011341 [0,0,0,0,0,1|0,2,0]=3 51 B8R0.28 CC(C)CNCC(C)O BBL030081 [0,0,0,0,0,1|1,0,1]=3 52 B8R0.28 CC(O)CNCC(C)O BBL013266 [0,0,0,0,0,1|2,0,1]=4 53 B8R0.28 CN(C)CCCC(=O)O BBL011871 [0,0,0,0,0,1|1,0,0]=2 54 B8R0.28 O=C(O)CNCC(=O)O BBL027454 [0,0,0,0,0,1|2,0,1]=4 55 B5R0.1 C=C(C)CCO BBL027415 [2,0,0,0,0,0|0,0,2]=4 56 B5R0.1 CC(=O)CCO BBL028076 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CC(C)=CCO BBL011665 [2,0,0,0,0,0|0,0,2]=4 58 B5R0.1 CC(C)CC=O BBL027631 [2,0,0,0,0,0|0,0,0]=2 59 B5R0.1 CC(C)CCBr BBL011503 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.1 CC(C)CCS BBL027486 [2,0,0,0,0,0|0,1,0]=3 61 B5R0.1 CC(C)N=C=O BBL037676 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 CC(O)CCO BBL037424 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 CCCC(=O)Cl BBL011417 [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 CCCC(C)O BBL011460 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.1 CCC[N+](=O)[O-] BBL011437 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.1 CCOC(=O)Cl BBL011487 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,0]=3 68 B5R0.1 CNCC(N)=O BBL011928 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 COCC(=O)Cl BBL027308 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CSCC(C)=O BBL100878 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,2]=4 72 B5R0.1 NC(=O)CCCl BBL011453 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.1 NCCC(=O)O BBL037332 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.1 O=C(Cl)CCBr BBL011521 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.1 O=C(O)CCCl BBL012215 [2,0,0,0,0,0|1,0,0]=3 76 B5R0.2 CCCCC=O BBL027632 [2,0,0,0,0,0|0,0,0]=2 77 B5R0.2 CCCCCN BBL011398 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.2 CCNCCO BBL027409 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.2 CNC(C)CC(C)C BBL023276 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.2 CNC(C)CC(N)=O BBL024637 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.3 CCCCC(=O)CC BBL011476 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.3 CCCCC(=O)NN BBL027902 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.3 CCOCC(=O)NN BBL023356 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.3 CNC(=O)CCCN BBL022745 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.3 CNCCC(=O)NC BBL023441 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.3 CNCC\C(N)=N\O BBL035311 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.3 COC(=O)CCCCl BBL011535 [1,1,0,0,0,0|1,0,0]=3 88 B7R0.3 COCC\C(N)=N\O BBL018147 [1,1,0,0,0,0|2,0,0]=4 89 B7R0.3 NNC(=O)CCCO BBL009673 [1,1,0,0,0,0|2,0,0]=4 90 B7R0.4 C=CCNCC(C)C BBL000393 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.4 CCCCCC(C)=O BBL011381 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.4 CCCCOC(=O)Cl BBL011392 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.4 CCCOCC(=O)O BBL008506 [1,1,0,0,0,0|0,0,0]=2 94 B7R0.4 CCC\C=C/C(=O)O BBL029832 [1,1,0,0,0,0|0,0,1]=3 95 B7R0.4 NCCCCC(=O)O BBL027702 [1,1,0,0,0,0|0,0,0]=2 96 B7R0.5 CCNC(=O)C(=O)O BBL005118 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.9 CC(=O)CC(C)(C)O BBL027463 [0,1,0,0,1,0|1,0,0]=3 98 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [0,1,0,0,1,0|0,0,0]=2 99 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [0,1,0,0,1,0|1,0,0]=3 100 B9R0.1 CCC(C)NCCC(N)=O BBL024550 [0,1,0,0,0,1|1,0,0]=3 101 B9R0.1 COC(=O)CCNC(C)C BBL036837 [0,1,0,0,0,1|0,0,0]=2 102 B9R0.7 CC(C)CNC(=O)C(=O)O BBL005588 [0,1,0,0,0,1|0,0,1]=3 103 B9R0.53 CC(=O)CC(=O)OC(C)C BBL027993 [0,1,0,0,0,1|1,0,1]=4 104 B9R0.56 CS(=O)(=O)NCCC(=O)O BBL003647 [0,1,0,0,0,1|2,0,0]=4 105 B9R0.23 CC(C)OC(C)C(=O)NN BBL023739 [0,2,0,0,0,0|2,0,0]=4 106 B9R0.23 COC(=O)C(N)CC(C)C BBL010084 [0,2,0,0,0,0|0,0,0]=2 107 B9R0.42 CCC(C)NC(=O)C(=O)O BBL000518 [0,2,0,0,0,0|1,0,1]=4 108 B9R0.43 CCN(CC)CCC(=O)O BBL030473 [0,2,0,0,0,0|1,0,0]=3 109 B9R0.48 CCOC(=O)CCC(C)=O BBL009708 [0,2,0,0,0,0|1,0,1]=4 110 B7R1.2 CC1CCC(=O)O1 BBL011475 [1,0,0,1,0,0|0,0,0]=2 111 B7R1.2 CC1COC(=O)O1 BBL027518 [1,0,0,1,0,0|1,0,0]=3 112 B7R1.2 O=C1CCC(=O)C1 BBL011146 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.3 O=C1CCCCN1 BBL027557 [1,0,0,1,0,0|1,0,0]=3 114 B7R1.3 O=C1CCOCC1 BBL027597 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.3 OC1CCCCC1 BBL013186 [1,0,0,1,0,0|1,0,1]=4 116 B7R1.7 CCCCC1CO1 BBL011099 [1,0,0,1,0,0|1,0,1]=4 117 B7R1.14 O=[SH+]1(=[O-])CCCC1 BBL033862 [1,0,0,1,0,0|1,0,1]=4 118 B7R1.18 O=C(O)C1CNC1 BBL101508 [1,0,0,1,0,0|1,0,0]=3 119 B9R1.35 O=C(O)C1CC(O)CN1 BBL001541 [0,0,0,1,0,1|1,0,0]=3 120 B9R1.66 CC1(C)CC(=O)CCO1 BBL010566 [0,0,0,1,0,1|1,0,0]=3 121 B9R1.85 CC(C)COCC1CO1 BBL028066 [0,0,0,1,0,1|1,0,1]=4 122 B9R1.1 CCN1CCC(=O)CC1 BBL011452 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.1 CN1CCC(=NO)CC1 BBL025637 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.133 CNC1CCS(=O)(=O)C1 BBL028057 [0,1,0,1,0,0|1,0,1]=4 125 B9R1.133 NCC1CCS(=O)(=O)C1 BBL034860 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.138 CC1(C)COC(=O)C1O BBL005601 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.38 CC1CC(C)S(=O)(=O)C1 BBL027528 [0,1,0,1,0,0|1,0,1]=4 128 B9R1.146 CC1(N)CCS(=O)(=O)C1 BBL028680 [0,1,0,1,0,0|1,0,1]=4 129 B5R0.5 C=C(C)C(=O)O BBL011616 [0,0,0,0,2,0|0,0,2]=4 130 B5R0.5 CC(=O)C(=O)O BBL027390 [0,0,0,0,2,0|1,0,1]=4 131 B5R0.5 CC(C)C(=N)N BBL011900 [0,0,0,0,2,0|2,0,0]=4 132 B5R0.5 CC(C)[N+](=O)[O-] BBL011484 [0,0,0,0,2,0|1,0,1]=4 133 B5R0.5 CC(O)C(=O)O BBL027466 [0,0,0,0,2,0|1,0,0]=3 134 B5R0.5 CC(O)C(N)=O BBL012097 [0,0,0,0,2,0|2,0,0]=4 135 B5R0.5 CC(S)C(=O)O BBL011561 [0,0,0,0,2,0|1,0,0]=3 136 B5R0.5 CN(C)C(=O)Cl BBL027301 [0,0,0,0,2,0|2,0,0]=4 137 B5R0.5 C[C@H](N)C(N)=O BBL011232 [0,0,0,0,2,0|2,0,0]=4 138 B5R0.5 O=C(O)C(Cl)Cl BBL011449 [0,0,0,0,2,0|2,0,0]=4