0 B7R0.5 CC(=O)N(C)CCO BBL003665 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.5 CCNC(=O)C(=O)O BBL005118 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.5 CCOC(=O)C(=O)Cl BBL027307 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.5 CCOC(=O)C(C)=O BBL027737 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.5 CCOC(=O)C(N)=O BBL013006 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 CCC\C(N)=N\O BBL005361 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.1 CNCC(C)OC BBL003985 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.1 CNCC(O)CO BBL028168 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.3 CCC(Br)C(=O)O BBL011564 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.3 CCC(N)C(=O)O BBL012213 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.3 CNC(C)C(=O)O BBL022510 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.3 C\C=C(\C)C(=O)O BBL012257 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.3 NC(CO)C(=O)O BBL012102 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.3 NC(CS)C(=O)O BBL012104 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.4 C=CCCC(=O)O BBL027458 [1,0,0,0,0,0|0,0,2]=3 15 B6R0.4 CC(=O)CCCCl BBL010617 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 CC(=O)NCCN BBL027688 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 CCCCC(=O)Cl BBL012216 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.4 CCCCC(C)=O BBL011434 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.4 CNCCC(N)=O BBL023425 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.4 NCCCC(=O)O BBL008590 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.4 O=C(Cl)CCCCl BBL011409 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.2 CCC(C)C(N)C(=O)O BBL100034 [0,1,0,0,0,0|1,0,0]=2 23 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O BBL033474 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.8 CCCCC(Br)C(=O)O BBL011383 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.8 CCCCC(N)C(=O)O BBL011583 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.8 CCCOC(C)C(=O)O BBL008505 [0,1,0,0,0,0|0,0,0]=1 27 B8R0.8 CSCCC(N)C(=O)O BBL009323 [0,1,0,0,0,0|1,0,0]=2 28 B8R0.23 CC(=O)NC(C)C(=O)O BBL007614 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.23 CC(C)CC(N)C(N)=O BBL012271 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.23 CC(C)NC(=O)C(=O)O BBL000516 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 CC(NC(N)=O)C(=O)O BBL027929 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 NC(CC(=O)O)C(=O)O BBL002458 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 O=C(O)CC(S)C(=O)O BBL011516 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.5 CC1CCCCC1=O BBL011421 [0,0,0,1,0,0|1,0,0]=2 35 B8R1.5 O=C1CCCCC1Cl BBL011103 [0,0,0,1,0,0|2,0,0]=3 36 B8R1.5 OC1CCCCC1O BBL027442 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.7 NC(=O)C1CCCN1 BBL010815 [0,0,0,1,0,0|2,0,0]=3 38 B8R1.7 O=C(O)C1CCCO1 BBL001404 [0,0,0,1,0,0|1,0,0]=2 39 B8R1.7 O=C(O)C1NCCS1 BBL034715 [0,0,0,1,0,0|2,0,0]=3 40 B8R1.7 S=C([S-])N1CCCC1 BBL033985 [0,0,0,1,0,0|1,2,0]=4 41 B8R1.23 C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,1,0,0|0,0,2]=3 42 B8R1.23 O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,1,0,0|1,0,1]=3 43 B8R1.78 NC1(C(=O)O)CCC1 BBL001782 [0,0,0,1,0,0|1,0,0]=2 44 B8R0.5 CCOC(=O)CC(=O)O BBL011139 [0,0,0,0,0,1|2,0,1]=4 45 B5R0.1 C=C(C)CCO BBL027415 [2,0,0,0,0,0|1,0,1]=4 46 B5R0.1 CC(=O)CCO BBL028076 [2,0,0,0,0,0|1,0,1]=4 47 B5R0.1 CC(C)CCBr BBL011503 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.1 CC(C)CCS BBL027486 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 CC(O)CCO BBL037424 [2,0,0,0,0,0|1,0,0]=3 50 B5R0.1 CCCC(=O)Cl BBL011417 [2,0,0,0,0,0|1,0,0]=3 51 B5R0.1 CCCC(C)O BBL011460 [2,0,0,0,0,0|0,0,0]=2 52 B5R0.1 CCC[N+](=O)[O-] BBL011437 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CCOC(=O)Cl BBL011487 [2,0,0,0,0,0|2,0,0]=4 54 B5R0.1 CNCC(=O)O BBL009707 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.1 CNCC(N)=O BBL011928 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.1 COCC(=O)Cl BBL027308 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.1 CSCC(C)=O BBL100878 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 C\C=C\C(=O)O BBL027395 [2,0,0,0,0,0|0,0,2]=4 59 B5R0.1 NC(=O)CCCl BBL011453 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 NCCC(=O)O BBL037332 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.1 O=C(Cl)CCBr BBL011521 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.1 O=C(O)CCCl BBL012215 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.2 CCCCC=O BBL027632 [2,0,0,0,0,0|0,0,0]=2 64 B5R0.2 CCCCCN BBL011398 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.2 CCNCCO BBL027409 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.3 CCC(N)CO BBL027677 [2,0,0,0,0,0|1,0,1]=4 67 B5R0.5 C=C(C)C(=O)O BBL011616 [2,0,0,0,0,0|0,0,2]=4 68 B5R0.5 CC(=O)C(=O)O BBL027390 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.5 CC(C)C(=N)N BBL011900 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.5 CC(C)[N+](=O)[O-] BBL011484 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.5 CC(O)C(=O)O BBL027466 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.5 CC(O)C(N)=O BBL012097 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.5 CC(S)C(=O)O BBL011561 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.5 CN(C)C(=O)Cl BBL027301 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.5 C[C@H](N)C(N)=O BBL011232 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.5 O=C(O)C(Cl)Cl BBL011449 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.2 CNC(C)CC(C)C BBL023276 [1,1,0,0,0,0|2,0,0]=4 78 B7R0.13 COC(C)(C)C(=O)O BBL013945 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.15 CCC(CC)C(=O)O BBL018400 [1,1,0,0,0,0|0,0,0]=2 80 B7R0.15 CCC(NC)C(=O)O BBL022845 [1,1,0,0,0,0|0,0,0]=2 81 B7R0.15 COC(OC)C(C)=O BBL011442 [1,1,0,0,0,0|2,0,0]=4 82 B7R0.16 CC(C(=O)O)C(=O)O BBL027393 [1,1,0,0,0,0|1,0,1]=4 83 B7R0.16 CC(C)C(Br)C(=O)O BBL010942 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.16 CC(O)C(N)C(=O)O BBL011585 [1,1,0,0,0,0|1,0,0]=3 85 B7R0.4 CCCCCC(C)=O BBL011381 [1,1,0,0,0,0|1,0,0]=3 86 B7R0.4 CCCCOC(=O)Cl BBL011392 [1,1,0,0,0,0|1,0,0]=3 87 B7R0.4 CCCOCC(=O)O BBL008506 [1,1,0,0,0,0|0,0,0]=2 88 B7R0.4 CCC\C=C/C(=O)O BBL029832 [1,1,0,0,0,0|0,0,1]=3 89 B7R0.4 NCCCCC(=O)O BBL027702 [1,1,0,0,0,0|0,0,0]=2 90 B7R0.6 CC(=O)CCC(=O)O BBL027404 [1,1,0,0,0,0|0,0,1]=3 91 B7R0.6 CC(=O)CCC(C)=O BBL027731 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.6 CC(=O)CCN(C)C BBL013551 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.6 CC(=O)NCC(=O)O BBL020087 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.6 CC(C)COC(=O)Cl BBL011424 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.6 CC(C)OCC(=O)O BBL031299 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.6 O=C(O)CCC(=O)O BBL002473 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.34 COCC(C)NC(=O)CCl BBL034879 [0,1,0,0,0,1|2,0,0]=4 98 B9R0.27 CCC(C)C(N)C(=O)OC BBL010092 [0,2,0,0,0,0|1,0,0]=3 99 B9R0.8 CCCCN(C)C(=O)CCl BBL006028 [0,2,0,0,0,0|2,0,0]=4 100 B9R0.8 COC(=O)C(N)CCSC BBL010083 [0,2,0,0,0,0|1,0,0]=3 101 B9R0.7 CC(C)CNC(=O)C(=O)O BBL005588 [0,2,0,0,0,0|1,0,1]=4 102 B9R0.13 CCCCC(CC)C(=O)Cl BBL011414 [0,2,0,0,0,0|1,0,0]=3 103 B9R0.42 CCC(C)NC(=O)C(=O)O BBL000518 [0,2,0,0,0,0|1,0,1]=4 104 B9R0.47 CCNCCC(N)C(=O)O BBL009900 [0,2,0,0,0,0|1,0,0]=3 105 B9R0.47 NCCCCC(N)C(=O)O BBL002414 [0,2,0,0,0,0|1,0,0]=3 106 B9R0.15 CCOC(OCC)C(N)=O BBL027994 [0,2,0,0,0,0|2,0,0]=4 107 B7R1.1 OCC1CCCN1 BBL021035 [1,0,0,1,0,0|1,0,1]=4 108 B7R1.4 NC1CCOC1=O BBL027998 [1,0,0,1,0,0|2,0,0]=4 109 B7R1.4 NC1CCSC1=O BBL028068 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.22 C\C(=N/O)C1CC1 BBL028988 [1,0,0,1,0,0|1,0,1]=4 111 B7R1.25 CC1(CO)COC1 BBL027778 [1,0,0,1,0,0|1,0,1]=4 112 B7R1.18 O=C(O)C1CNC1 BBL101508 [1,0,0,1,0,0|1,0,0]=3 113 B7R1.7 CCCCC1CO1 BBL011099 [1,0,0,1,0,0|1,0,1]=4 114 B7R1.14 O=[SH+]1(=[O-])CCCC1 BBL033862 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.13 O=C(O)CN1CCCC1 BBL012295 [0,0,0,1,0,1|1,0,0]=3 116 B9R1.34 CC1CC(=O)OC(=O)C1 BBL027601 [0,0,0,1,0,1|1,0,1]=4 117 B9R1.38 CC1CC(C)S(=O)(=O)C1 BBL027528 [0,0,0,1,0,1|1,0,1]=4 118 B9R1.188 CC1(C(=O)NN)CC1Br BBL028911 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.5 O=C1NCCCCC1Br BBL029752 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.11 CNC(=O)[C@@H]1CCCN1 BBL033606 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.11 NCC(=O)N1CCCC1 BBL030890 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.11 NNC(=O)C1CCCC1 BBL017250 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.11 NNC(=O)C1CCCO1 BBL029618 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.11 N\C(=N/O)C1CCCC1 BBL036570 [0,1,0,1,0,0|1,0,0]=3 125 B9R1.15 O=CC1CCCCC1=O BBL032651 [0,1,0,1,0,0|1,0,1]=4 126 B9R1.6 NC(=O)C1CCCCN1 BBL030368 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.6 O=C(Cl)N1CCOCC1 BBL027926 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.35 O=C(O)C1CC(O)CN1 BBL001541 [0,1,0,1,0,0|1,0,0]=3 129 B9R1.35 O=C1CCC(C(=O)O)N1 BBL011576 [0,1,0,1,0,0|1,0,1]=4 130 B9R1.40 CC1(C)NCCNC1=O BBL013287 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.169 CC1(C(=O)Cl)CC1(Br)Br BBL014849 [0,1,0,1,0,0|2,0,0]=4