0 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.28 CC(=O)OCCC(C)C SBB040873 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.28 CC(=O)\C=C\C=C(C)C SBB008066 [0,0,0,0,0,0|0,0,4]=4 3 B8R0.28 CC(C)=CCCC(C)O SBB008067 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,0,0,0,0,0|1,0,3]=4 5 B8R0.28 CC(C)CNCC(C)C SBB058770 [0,0,0,0,0,0|2,0,2]=4 6 B8R0.28 CC(C)COCC(C)C SBB061320 [0,0,0,0,0,0|2,0,2]=4 7 B8R0.28 CC(C)COCC(C)O SBB061009 [0,0,0,0,0,0|1,0,2]=3 8 B8R0.28 CC(C)CSCC(C)C SBB061180 [0,0,0,0,0,0|2,0,2]=4 9 B8R0.28 CC(O)CNCC(C)O SBB058768 [0,0,0,0,0,0|2,0,2]=4 10 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,0,0,0,0,0|2,0,2]=4 11 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,0,0,0,0,0|2,0,2]=4 12 B7R0.4 CC(C)CCCCBr SBB008833 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.4 CC(C)OCCCN SBB061717 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 CCCCCC(=O)Cl SBB060011 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 CCCCCC(=O)O SBB053586 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.4 CCCCCC(C)=O SBB061125 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.4 CCCCCC(N)=O SBB061056 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.4 CCCCNC(N)=S SBB028242 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.4 CCCCOC(N)=O SBB060819 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.4 CCCOCC(C)O SBB061007 [1,0,0,0,0,0|1,0,2]=4 21 B7R0.4 CCC\C=C\C(=O)O SBB009088 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.4 CN(C)CCCCN SBB008514 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 CNCCCN(C)C SBB052125 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.4 COCCNC(C)C SBB302570 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.4 COCCOC(C)=O SBB060999 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.4 [NH2+]=C(N)SCCCC SBB060794 [1,0,0,0,0,0|3,0,0]=4 27 B9R0.1 C=C(C)C#CCC(O)CC SBB009083 [0,1,0,0,0,0|0,0,3]=4 28 B9R0.1 CC(C)CCOC(=O)CCl SBB060961 [0,1,0,0,0,0|3,0,0]=4 29 B9R0.1 CC(C)COCC(O)CO SBB059926 [0,1,0,0,0,0|1,0,2]=4 30 B9R0.1 COC(=O)\C=C\CC(C)C SBB054119 [0,1,0,0,0,0|2,0,1]=4 31 B9R0.7 CC(C)COC(=O)C(C)C SBB061112 [0,1,0,0,0,0|2,0,1]=4 32 B9R0.7 CN(C)C(=O)CCC(=O)O SBB008073 [0,1,0,0,0,0|2,0,1]=4 33 B9R0.53 CC(C)CC(O)CC(C)C SBB060165 [0,1,0,0,0,0|1,0,2]=4 34 B9R0.56 CC(N)CCCC(C)(C)O SBB003737 [0,1,0,0,0,0|1,0,2]=4 35 B9R0.56 OC(C)(C)CCCC(C)N SBB004116 [0,1,0,0,0,0|1,0,2]=4 36 B9R1.85 CC(C)COCC1CO1 SBB060097 [0,0,0,1,0,0|1,0,2]=4 37 B7R0.6 CC(=O)CCC(=O)O SBB040561 [0,0,0,0,1,0|2,0,1]=4 38 B7R0.6 CC(=O)CCC(C)=O SBB040811 [0,0,0,0,1,0|1,0,2]=4 39 B7R0.6 CC(C)CCC(=O)O SBB065829 [0,0,0,0,1,0|1,0,2]=4 40 B7R0.6 CC(C)CCC(C)N SBB008544 [0,0,0,0,1,0|1,0,1]=3 41 B7R0.6 CC(C)CCC(C)O SBB061318 [0,0,0,0,1,0|0,0,1]=2 42 B7R0.6 CC(C)CNC(C)C SBB046539 [0,0,0,0,1,0|2,0,1]=4 43 B7R0.6 CC(O)COC(C)C SBB061008 [0,0,0,0,1,0|1,0,1]=3 44 B7R0.6 CN(C)CCN(C)C SBB060239 [0,0,0,0,1,0|3,0,0]=4 45 B6R0.4 C=CCCC(=O)O SBB061214 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.4 C=CCCC(C)=O SBB009089 [2,0,0,0,0,0|0,0,2]=4 47 B6R0.4 C=COCC(C)C SBB060157 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 CC(=O)NCCO SBB007954 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.4 CC(C)NCCO SBB056428 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.4 CCCCC(C)=O SBB061262 [2,0,0,0,0,0|1,0,0]=3 52 B6R0.4 CCCCC(C)O SBB061290 [2,0,0,0,0,0|0,0,1]=3 53 B6R0.4 CCCCC(N)=O SBB028169 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 CCCCN(C)C SBB060243 [2,0,0,0,0,0|1,0,0]=3 55 B6R0.4 CCCOC(C)=O SBB060305 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 CCOCC(C)O SBB061006 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.4 CN(C)CCCN SBB028177 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.6 C=CCCCCC SBB059882 [2,0,0,0,0,0|0,0,2]=4 59 B6R0.6 CCCCCCO SBB059899 [2,0,0,0,0,0|0,0,2]=4 60 B6R0.6 CCCCCOC SBB061300 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.6 CCCCNC=O SBB060026 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.6 CCCCOC=O SBB060300 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.6 CCCCSCC SBB061178 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.6 CCC\C=C\C=O SBB067097 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.6 CC\C=C/CCO SBB007739 [2,0,0,0,0,0|0,0,2]=4 66 B8R0.6 CCCCCC(=O)CC SBB060388 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.6 CCCCCC(=O)OC SBB060591 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.6 CCCCCC(O)CC SBB059904 [1,1,0,0,0,0|0,0,2]=4 69 B8R0.6 CCCCNC(=O)CCl SBB010319 [1,1,0,0,0,0|2,0,0]=4 70 B8R0.6 CCCCOC(=O)CC SBB060578 [1,1,0,0,0,0|2,0,0]=4 71 B8R0.6 CCCCOC(=O)CCl SBB060760 [1,1,0,0,0,0|2,0,0]=4 72 B8R0.6 CCCCOC(=O)CF SBB085867 [1,1,0,0,0,0|2,0,0]=4 73 B8R0.6 CCCCOC(=O)CS SBB061004 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.7 C=C(C)CSCCCC SBB061593 [1,1,0,0,0,0|0,0,2]=4 75 B8R0.7 CC(=O)OCCCCCl SBB059334 [1,1,0,0,0,0|2,0,0]=4 76 B8R0.7 CC(C)CCCCCBr SBB054753 [1,1,0,0,0,0|0,0,2]=4 77 B8R0.7 CC(C)CNCCCO SBB301242 [1,1,0,0,0,0|0,0,2]=4 78 B8R0.7 CCCCCCC(C)=O SBB060387 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.7 CCCCCCC(C)O SBB059903 [1,1,0,0,0,0|0,0,2]=4 80 B8R0.7 CCCCCCN(C)C SBB059990 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.7 CCCCCOC(C)=O SBB060027 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.7 CCCCNCC(C)C SBB059764 [1,1,0,0,0,0|0,0,2]=4 83 B8R0.7 CCCCNCC(C)O SBB059782 [1,1,0,0,0,0|0,0,2]=4 84 B8R0.7 CCOCCOC(C)=O SBB061000 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.7 CN(C)CCCCCN SBB008565 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.7 CN(C)CCOCCO SBB056528 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.7 [NH2+](CCCC)CC(C)C SBB061643 [1,1,0,0,0,0|0,0,2]=4 88 B8R0.8 CCCCC(=O)C(C)=O SBB008584 [1,1,0,0,0,0|1,0,0]=3 89 B8R0.8 CCCCC(=O)N(C)C SBB007992 [1,1,0,0,0,0|1,0,0]=3 90 B8R0.8 CCCCC(N)C(C)=O SBB014561 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.23 CC(C)CC(O)C(C)C SBB116858 [0,1,0,0,1,0|1,0,1]=4 92 B8R0.29 CC(C)CCC(C)(C)O SBB072704 [0,1,0,0,1,0|0,0,1]=3 93 B10R0.3 CC(C)=CCCC(C)CC=O SBB068490 [0,2,0,0,0,0|0,0,1]=3 94 B10R0.3 CC(C)=CCCC(C)CCO SBB012357 [0,2,0,0,0,0|0,0,0]=2 95 B10R0.3 CC(C)=CCC\C(C)=C\C=O SBB060834 [0,2,0,0,0,0|0,0,2]=4 96 B10R0.3 CC(C)=CCC\C(C)=C\CO SBB007719 [0,2,0,0,0,0|0,0,1]=3 97 B10R0.3 CC(C)CCC[C@H](C)CCO SBB007911 [0,2,0,0,0,0|0,0,2]=4 98 B10R0.44 CC\C(C)=C\C(C)CC(C)C SBB060470 [0,2,0,0,0,0|1,0,0]=3 99 B10R0.65 OC(C)(C=C)CCC=C(C)C SBB012353 [0,2,0,0,0,0|0,0,0]=2 100 B8R1.4 CC1CCCC(C)C1 SBB061164 [1,0,0,1,0,0|0,0,2]=4 101 B8R1.4 CC1CCCC(O)C1 SBB061310 [1,0,0,1,0,0|0,0,2]=4 102 B8R1.4 CC1CCNC(C)C1 SBB004310 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.22 O=C1CCCCCC1 SBB060075 [1,0,0,1,0,0|1,0,1]=4 105 B8R1.22 O=C1CCCCCN1 SBB058658 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.22 OC1CCCCCC1 SBB061138 [1,0,0,1,0,0|0,0,2]=4 107 B8R1.35 CC(C)NCC1CC1 SBB080386 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.72 CC1(O)CCCCC1 SBB061165 [1,0,0,1,0,0|0,0,2]=4 109 B8R1.3 CC1CCC(C)CC1 SBB061451 [0,0,0,1,1,0|1,0,1]=4 110 B8R1.3 CC1CCC(O)CC1 SBB060479 [0,0,0,1,1,0|0,0,1]=3 111 B8R1.3 CN1CCC(Cl)CC1 SBB057204 [0,0,0,1,1,0|2,0,0]=4 112 B8R1.3 CN1CCC(N)CC1 SBB004306 [0,0,0,1,1,0|2,0,0]=4 113 B8R1.3 C[C@H]1CC[C@H](N)CC1 SBB069772 [0,0,0,1,1,0|1,0,1]=4 114 B8R1.3 N[C@H]1CC[C@H](O)CC1 SBB005825 [0,0,0,1,1,0|1,0,1]=4 115 B8R1.3 O=C1CCC(O)CC1 SBB056283 [0,0,0,1,1,0|1,0,0]=3 116 B8R1.3 OC1CCC(Cl)CC1 SBB007863 [0,0,0,1,1,0|1,0,1]=4 117 B8R1.3 OC1CCN(C)CC1 SBB004301 [0,0,0,1,1,0|1,0,0]=3 118 B10R1.13 C=C(C)[C@H]1CC=C(C)CC1 SBB055254 [0,1,0,1,0,0|1,0,1]=4 119 B10R1.13 CC(C)C1CCC(O)CC1 SBB008023 [0,1,0,1,0,0|0,0,2]=4 120 B10R1.205 C=C(C)C(=O)OCC1CO1 SBB081273 [0,1,0,1,0,0|1,0,1]=4 121 B6R0.2 CC(=O)C=C(C)C SBB040870 [0,0,0,0,2,0|0,0,2]=4 122 B6R0.2 CC(=O)CC(C)C SBB060384 [0,0,0,0,2,0|2,0,0]=4 123 B6R0.2 CC(C)=CC(=O)O SBB065769 [0,0,0,0,2,0|1,0,1]=4 124 B6R0.2 CC(C)CC(C)Br SBB007950 [0,0,0,0,2,0|1,0,1]=4 125 B6R0.2 CC(C)CC(C)O SBB061337 [0,0,0,0,2,0|0,0,1]=3 126 B6R0.2 CC(O)CC(=O)O SBB065815 [0,0,0,0,2,0|2,0,0]=4 127 B6R0.2 CC(O)CN(C)C SBB060002 [0,0,0,0,2,0|1,0,0]=3