0 B7R0.4 CC(C)CCCCBr SBB008833 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.4 CC(C)OCCC#N SBB080430 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CC(C)OCCCN SBB061717 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.4 CN(C)CCCC#N SBB072052 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.4 CN(C)CCCCN SBB008514 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.4 CNCCCN(C)C SBB052125 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.4 COCCNC(C)C SBB302570 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.4 C=CCCC(C)=O SBB009089 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 C=COCC(C)C SBB060157 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.4 CC(C)CN=C=S SBB017613 [1,0,0,0,0,0|1,1,1]=4 10 B6R0.4 CC(C)COC=O SBB061244 [1,0,0,0,0,0|0,0,0]=1 11 B6R0.4 CC(C)NCCN SBB048119 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 CC(C)NCCO SBB056428 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.4 CC(C)OCCN SBB301616 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CCCCC(C)O SBB061290 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CCCCN(C)C SBB060243 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CCOCC(C)O SBB061006 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CN(C)CCC#N SBB068380 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.4 CN(C)CCCN SBB028177 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.6 C#CCCCCC SBB067441 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.6 C=CCCCCBr SBB054740 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.6 C=CCCCCC SBB059882 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.6 CCCCCC#N SBB060051 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.6 CCCCCCBr SBB059934 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.6 CCCCCCCl SBB059952 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.6 CCCCCCN SBB059984 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CCCCCCO SBB059899 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.6 CCCCCOC SBB061300 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.6 CCCCN=C=S SBB060985 [1,0,0,0,0,0|1,1,1]=4 29 B6R0.6 CCCCNC=O SBB060026 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.6 CCCCOC=O SBB060300 [1,0,0,0,0,0|0,0,0]=1 31 B6R0.6 CCCCSC#N SBB056760 [1,0,0,0,0,0|1,1,1]=4 32 B6R0.6 CCCCSCC SBB061178 [1,0,0,0,0,0|1,1,1]=4 33 B6R0.6 CCC\C=C\C=O SBB067097 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.6 CCOCCCN SBB028180 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.6 O=C=NCCCCl SBB068362 [1,0,0,0,0,0|2,0,1]=4 36 B8R0.5 CCOC(=O)CC(C)C SBB061114 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.7 CC#CCNCC(C)C SBB301373 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.7 CC(=O)CCCOC=O SBB001557 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.7 CC(C)CCCCCBr SBB054753 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.7 CC(C)CNCCCO SBB301242 [0,1,0,0,0,0|1,0,2]=4 41 B8R0.7 CC(C)COCCC#N SBB061192 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.7 CCCCNCC(C)C SBB059764 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.7 CN(C)CCOCCO SBB056528 [0,1,0,0,0,0|1,0,2]=4 44 B8R0.7 [NH2+](CCCC)CC(C)C SBB061643 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.28 CC(=O)OCCC(C)C SBB040873 [0,1,0,0,0,0|0,0,0]=1 46 B8R0.28 CC(=O)OCOC(C)=O SBB061325 [0,1,0,0,0,0|2,0,1]=4 47 B8R0.28 CC(C)=CCCC(C)O SBB008067 [0,1,0,0,0,0|3,0,0]=4 48 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,1,0,0,0,0|2,0,0]=3 50 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,1,0,0,0,0|2,0,0]=3 51 B8R1.4 CC1=CC(=O)CCC1 SBB007736 [0,0,0,1,0,0|1,0,2]=4 52 B8R1.4 CC1CCCC(C)C1 SBB061164 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.4 CC1CCCC(O)C1 SBB061310 [0,0,0,1,0,0|1,0,2]=4 54 B8R1.4 CC1CCNC(C)C1 SBB004310 [0,0,0,1,0,0|2,0,1]=4 55 B8R1.4 O=C1CCCC(=O)C1 SBB061546 [0,0,0,1,0,0|2,0,1]=4 56 B8R1.19 CC1(Br)CCOC1=O SBB057373 [0,0,0,1,0,0|1,0,0]=2 57 B8R1.72 CC1(C)CCCNC1 SBB027276 [0,0,0,1,0,0|3,0,0]=4 58 B8R1.72 CC1(C)CCOCO1 SBB060068 [0,0,0,1,0,0|0,0,2]=3 59 B8R1.72 C[N+]1(C)CCOCC1 SBB057461 [0,0,0,1,0,0|2,0,1]=4 60 B5R0.1 CC(C)CCBr SBB061181 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.1 CC(C)CCO SBB060162 [2,0,0,0,0,0|0,0,0]=2 62 B5R0.1 CC(C)CNN SBB042741 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.1 CC(C)N=C=O SBB046976 [2,0,0,0,0,0|1,0,1]=4 64 B5R0.1 CN(C)CCBr SBB073020 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 CN(C)CCN SBB007533 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 [NH+](C)(C)CCCl SBB057087 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.2 C=COCCCl SBB061485 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.2 C=COCCN SBB072719 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.2 CCCCCBr SBB059933 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.2 CCCCCCl SBB059951 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.3 CC(CN)CCCN SBB058625 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.6 CC(=O)CCC(=O)O SBB040561 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.6 CC(=O)CCC(C)=O SBB040811 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,1,0,0,0,0|0,0,0]=2 75 B7R0.6 CC(C)CCC(C)N SBB008544 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.6 CC(C)CCC(C)O SBB061318 [1,1,0,0,0,0|0,0,2]=4 77 B7R0.6 CC(C)CNC(N)=O SBB008242 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [1,1,0,0,0,0|0,0,2]=4 79 B7R0.8 CNCCC(C)(C)C SBB080385 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.1 C=CCCCCCC SBB059884 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.1 C=CCSCCCC SBB058522 [1,1,0,0,0,0|1,1,0]=4 82 B7R0.1 CCCCCOC=O SBB060301 [1,1,0,0,0,0|0,0,0]=2 83 B7R0.1 CCCCOCCBr SBB007731 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.1 CCCCOCCCl SBB059964 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.1 CCCCOCCO SBB059918 [1,1,0,0,0,0|0,0,2]=4 86 B7R0.1 C\C=C\CCCCC SBB059885 [1,1,0,0,0,0|2,0,0]=4 87 B9R0.1 CC(C)CCOC(=O)CCl SBB060961 [0,2,0,0,0,0|0,0,0]=2 88 B9R0.1 CCC(C)NCCC(N)=O SBB116742 [0,2,0,0,0,0|2,0,0]=4 89 B9R0.1 COC(=O)\C=C\CC(C)C SBB054119 [0,2,0,0,0,0|1,0,1]=4 90 B9R0.48 CCOC(C)OCC(C)C SBB059867 [0,2,0,0,0,0|1,0,1]=4 91 B9R0.55 CC(=O)CCCOC(C)=O SBB001556 [0,2,0,0,0,0|1,0,1]=4 92 B9R0.55 CC(=O)OCCOC(C)=O SBB060701 [0,2,0,0,0,0|1,0,1]=4 93 B9R0.55 CC(C)CCCCC(=O)O SBB065917 [0,2,0,0,0,0|1,0,0]=3 94 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,2,0,0,0,0|2,0,0]=4 95 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,2,0,0,0,0|2,0,0]=4 96 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,2,0,0,0,0|2,0,0]=4 97 B9R0.56 CC(=O)OCC[N+](C)(C)C SBB058711 [0,2,0,0,0,0|1,0,0]=3 98 B9R0.56 CC(C)(C)NCCC(N)=O SBB116748 [0,2,0,0,0,0|2,0,0]=4 99 B9R0.56 CC(C)(C)SCCC(=O)O SBB019266 [0,2,0,0,0,0|2,0,0]=4 100 B9R0.56 C[N+](C)(C)CCOC(N)=O SBB057998 [0,2,0,0,0,0|1,0,0]=3 101 B7R1.2 O=C1COC(=O)C1 SBB008561 [1,0,0,1,0,0|1,0,1]=4 102 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [1,0,0,1,0,0|1,0,0]=3 103 B7R1.3 CC1CC=CCC1 SBB060473 [1,0,0,1,0,0|1,0,0]=3 104 B7R1.3 CC1CCCCC1 SBB061163 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.3 CN1CCOCC1 SBB061013 [1,0,0,1,0,0|1,0,1]=4 106 B7R1.3 ClC1CCOCC1 SBB070678 [1,0,0,1,0,0|1,0,1]=4 107 B7R1.3 N1CCC(C)CC1 SBB027302 [1,0,0,1,0,0|1,0,1]=4 108 B7R1.3 N1CCCC(C)C1 SBB027301 [1,0,0,1,0,0|1,0,1]=4 109 B7R1.3 NC1CCOCC1 SBB014873 [1,0,0,1,0,0|1,0,1]=4 110 B7R1.3 NC1CCOCC1 SBB069906 [1,0,0,1,0,0|1,0,1]=4 111 B7R1.3 OC1CCOCC1 SBB055945 [1,0,0,1,0,0|1,0,1]=4 112 B7R1.14 CC1(C)COCN1 SBB059841 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.1 O=CC1CCCC1 SBB069481 [1,0,0,1,0,0|1,0,0]=3 114 B7R1.1 O=CC1CCOC1 SBB052278 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.4 CN1CCCC1=O SBB060297 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.4 NC1CCOC1=O SBB004366 [1,0,0,1,0,0|1,0,0]=3 117 B7R1.4 NC1CCOC1=O SBB057192 [1,0,0,1,0,0|1,0,0]=3 118 B7R1.4 NC1CCSC1=O SBB004035 [1,0,0,1,0,0|1,1,0]=4 119 B7R1.4 O=C1OCCC1Br SBB083094 [1,0,0,1,0,0|1,0,0]=3 120 B7R1.24 C1=CCCCCC1 SBB059889 [1,0,0,1,0,0|2,0,0]=4 121 B9R1.34 CC1CC(=O)CC(=O)C1 SBB042020 [0,1,0,1,0,0|1,0,1]=4 122 B9R1.34 CC1CC(=O)CC(C)O1 SBB056218 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.41 CC(=O)C1CCOC1=O SBB040834 [0,1,0,1,0,0|1,0,1]=4 124 B9R1.66 CC1(C)CC(=O)CCO1 SBB048828 [0,1,0,1,0,0|2,0,0]=4 125 B9R1.2 CCN1CCCC(=O)C1 SBB056089 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.2 O=C1CCCC(CO)C1 SBB054862 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.40 CC1(C)NCCNC1=O SBB010254 [0,1,0,1,0,0|1,0,0]=3 128 B9R1.133 CC1(C)OC[C@H](C=O)O1 SBB052344 [0,1,0,1,0,0|2,0,0]=4 129 B9R2.39 O=C1CC2CCC1C2 SBB072159 [0,0,0,2,0,0|1,0,0]=3