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|0,0,0]=0 2 B8R0.28 CC(=O)OCOC(C)=O SBB061325 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.28 CC(=O)\C=C\C=C(C)C SBB008066 [0,0,0,0,0,0|1,0,3]=4 4 B8R0.28 CC(C)=CCCC(C)O SBB008067 [0,0,0,0,0,0|3,0,0]=3 5 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,0,0,0,0,0|2,0,0]=2 6 B8R0.28 CC(C)CNCC(C)C SBB058770 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.28 CC(C)COCC(C)C SBB061320 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.28 CC(C)COCC(C)O SBB061009 [0,0,0,0,0,0|2,0,2]=4 9 B8R0.28 CC(C)CSCC(C)C SBB061180 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,0,0,0,0,0|3,0,0]=3 11 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.4 CC(C)CCCCBr SBB008833 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 CC(C)OCCCN SBB061717 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.4 CCCC#CC(=O)O SBB009091 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.4 CCCCCC(=O)Cl SBB060011 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.4 CCCCCC(=O)O SBB053586 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.4 CCCCCC(C)=O SBB061125 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.4 CCCCCC(N)=O SBB061056 [1,0,0,0,0,0|2,0,0]=3 19 B7R0.4 CCCCNC(N)=S SBB028242 [1,0,0,0,0,0|2,1,0]=4 20 B7R0.4 CCCCOC(Cl)Cl SBB060510 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.4 CCCCOC(N)=O SBB060819 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.4 CCC\C=C\C(=O)O SBB009088 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 CCOCCC(=O)O SBB053607 [1,0,0,0,0,0|3,0,0]=4 24 B7R0.4 CNCCCN(C)C SBB052125 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.4 COCCNC(C)C SBB302570 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.4 COCCOC(C)=O SBB060999 [1,0,0,0,0,0|1,0,0]=2 27 B7R0.4 NCCCCC(=O)O SBB061559 [1,0,0,0,0,0|3,0,0]=4 28 B7R0.4 O=C(O)CCCCBr SBB061343 [1,0,0,0,0,0|3,0,0]=4 29 B7R0.4 O=C(O)CCCCCl SBB061215 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.4 [NH2+]=C(N)SCCCC SBB060794 [1,0,0,0,0,0|2,1,0]=4 31 B9R0.1 CC(C)CCOC(=O)CCl SBB060961 [0,1,0,0,0,0|0,0,0]=1 32 B9R0.1 CCC(C)NCCC(N)=O SBB116742 [0,1,0,0,0,0|3,0,0]=4 33 B9R0.1 COC(=O)\C=C\CC(C)C SBB054119 [0,1,0,0,0,0|1,0,1]=3 34 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,1,0,0,0,0|3,0,0]=4 35 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,1,0,0,0,0|3,0,0]=4 36 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.53 CC(=O)CC(=O)OC(C)C SBB061713 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.53 CC(C)CC(O)CC(C)C SBB060165 [0,1,0,0,0,0|2,0,1]=4 39 B9R0.56 CC(=O)OCC[N+](C)(C)C SBB058711 [0,1,0,0,0,0|1,0,0]=2 40 B9R0.56 CC(C)(C)NCCC(N)=O SBB116748 [0,1,0,0,0,0|3,0,0]=4 41 B9R0.56 CC(C)(C)SCCC(=O)O SBB019266 [0,1,0,0,0,0|3,0,0]=4 42 B9R0.56 CC(N)CCCC(C)(C)O SBB003737 [0,1,0,0,0,0|2,0,1]=4 43 B9R0.56 C[N+](C)(C)CCOC(N)=O SBB057998 [0,1,0,0,0,0|2,0,0]=3 44 B9R0.56 OC(C)(C)CCCC(C)N SBB004116 [0,1,0,0,0,0|2,0,1]=4 45 B9R1.53 CC(=O)OC1CC(=O)N1 SBB056246 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.66 CC1(C)CC(=O)CCO1 SBB048828 [0,0,0,1,0,0|2,0,0]=3 47 B7R0.6 CC(=O)CCC(=O)O SBB040561 [0,0,0,0,1,0|2,0,1]=4 48 B7R0.6 CC(=O)CCC(C)=O SBB040811 [0,0,0,0,1,0|1,0,1]=3 49 B7R0.6 CC(C)CCC(=O)O SBB065829 [0,0,0,0,1,0|1,0,0]=2 50 B7R0.6 CC(C)CCC(C)N SBB008544 [0,0,0,0,1,0|1,0,1]=3 51 B7R0.6 CC(C)CCC(C)O SBB061318 [0,0,0,0,1,0|0,0,2]=3 52 B7R0.6 CC(C)CNC(C)C SBB046539 [0,0,0,0,1,0|2,0,1]=4 53 B7R0.6 CC(C)CNC(N)=O SBB008242 [0,0,0,0,1,0|2,0,0]=3 54 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [0,0,0,0,1,0|1,0,2]=4 55 B7R0.6 CC(O)COC(C)C SBB061008 [0,0,0,0,1,0|1,0,2]=4 56 B7R0.6 CN(C)CCN(C)C SBB060239 [0,0,0,0,1,0|3,0,0]=4 57 B9R0.55 CC(=O)CCCOC(C)=O SBB001556 [0,0,0,0,0,1|1,0,1]=3 58 B9R0.55 CC(=O)NCCNC(C)=O SBB007829 [0,0,0,0,0,1|2,0,1]=4 59 B9R0.55 CC(=O)OCCOC(C)=O SBB060701 [0,0,0,0,0,1|1,0,1]=3 60 B9R0.55 CC(C)CCCCC(=O)O SBB065917 [0,0,0,0,0,1|2,0,0]=3 61 B6R0.4 C=CCCC(C)=O SBB009089 [2,0,0,0,0,0|0,0,2]=4 62 B6R0.4 C=COCC(C)C SBB060157 [2,0,0,0,0,0|0,0,1]=3 63 B6R0.4 CC(=O)NCCCl SBB008165 [2,0,0,0,0,0|2,0,0]=4 64 B6R0.4 CC(=O)NCCN SBB028176 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.4 CC(=O)NCCO SBB007954 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.4 CC(=O)OCCCl SBB058505 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.4 CC(C)COC=O SBB061244 [2,0,0,0,0,0|0,0,0]=2 68 B6R0.4 CCC#CC(C)=O SBB009086 [2,0,0,0,0,0|0,0,2]=4 69 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.4 CCCCC(C)=O SBB061262 [2,0,0,0,0,0|0,0,0]=2 71 B6R0.4 CCCCC(C)O SBB061290 [2,0,0,0,0,0|0,0,2]=4 72 B6R0.4 CCCCC(N)=O SBB028169 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.4 CCCCN(C)C SBB060243 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.4 CCCNC(N)=O SBB028174 [2,0,0,0,0,0|2,0,0]=4 75 B6R0.4 CCCOC(C)=O SBB060305 [2,0,0,0,0,0|0,0,0]=2 76 B6R0.4 CCCOC(N)=O SBB000036 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.4 CCOCC(=O)O SBB069120 [2,0,0,0,0,0|2,0,0]=4 78 B6R0.4 CCOCC(C)O SBB061006 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.4 CCSCC(=O)O SBB047288 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.4 CNCCC(N)=O SBB080375 [2,0,0,0,0,0|2,0,0]=4 81 B6R0.4 NCCCC(=O)O SBB028179 [2,0,0,0,0,0|2,0,0]=4 82 B6R0.4 O=C(Cl)CCCCl SBB060894 [2,0,0,0,0,0|2,0,0]=4 83 B6R0.4 O=C(O)CCCBr SBB065986 [2,0,0,0,0,0|2,0,0]=4 84 B6R0.6 C=CCCCCC SBB059882 [2,0,0,0,0,0|1,0,1]=4 85 B6R0.6 CCCCCOC SBB061300 [2,0,0,0,0,0|2,0,0]=4 86 B6R0.6 CCCCNC=O SBB060026 [2,0,0,0,0,0|1,0,0]=3 87 B6R0.6 CCCCOC=O SBB060300 [2,0,0,0,0,0|0,0,0]=2 88 B6R0.6 CCCCSCC SBB061178 [2,0,0,0,0,0|0,1,1]=4 89 B6R0.6 CCC\C=C\C=O SBB067097 [2,0,0,0,0,0|1,0,1]=4 90 B6R0.6 CCOCCCN SBB028180 [2,0,0,0,0,0|1,0,1]=4 91 B8R0.5 CCCC(C)CC(=O)O SBB061321 [1,1,0,0,0,0|2,0,0]=4 92 B8R0.5 CCOC(=O)CC(C)C SBB061114 [1,1,0,0,0,0|0,0,2]=4 93 B8R0.6 CCCC#CC(=O)OC SBB069575 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.6 CCCCCC(=O)CC SBB060388 [1,1,0,0,0,0|1,0,0]=3 95 B8R0.6 CCCCCC(=O)NN SBB021010 [1,1,0,0,0,0|2,0,0]=4 96 B8R0.6 CCCCCC(=O)NO SBB008093 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.6 CCCCCC(=O)OC SBB060591 [1,1,0,0,0,0|1,0,0]=3 98 B8R0.6 CCCCNC(=O)CCl SBB010319 [1,1,0,0,0,0|1,0,0]=3 99 B8R0.6 CCCCOC(=O)CC SBB060578 [1,1,0,0,0,0|0,0,0]=2 100 B8R0.6 CCCCOC(=O)CCl SBB060760 [1,1,0,0,0,0|0,0,0]=2 101 B8R0.6 CCCCOC(=O)CF SBB085867 [1,1,0,0,0,0|0,0,0]=2 102 B8R0.6 CCCCOC(=O)CS SBB061004 [1,1,0,0,0,0|0,0,0]=2 103 B8R0.6 COC(=O)CCCCBr SBB070759 [1,1,0,0,0,0|2,0,0]=4 104 B8R0.6 COCCNC(=O)CCl SBB038704 [1,1,0,0,0,0|2,0,0]=4 105 B8R0.7 C=C(C)CSCCCC SBB061593 [1,1,0,0,0,0|1,1,0]=4 106 B8R0.7 CC#CCNCC(C)C SBB301373 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.7 CC(=O)CCCOC=O SBB001557 [1,1,0,0,0,0|1,0,1]=4 108 B8R0.7 CC(=O)OCCCCCl SBB059334 [1,1,0,0,0,0|0,0,0]=2 109 B8R0.7 CC(C)CCCCCBr SBB054753 [1,1,0,0,0,0|1,0,1]=4 110 B8R0.7 CCCCCCC(=O)Cl SBB060012 [1,1,0,0,0,0|2,0,0]=4 111 B8R0.7 CCCCCCC(=O)O SBB053587 [1,1,0,0,0,0|2,0,0]=4 112 B8R0.7 CCCCCCC(C)=O SBB060387 [1,1,0,0,0,0|1,0,0]=3 113 B8R0.7 CCCCCOC(C)=O SBB060027 [1,1,0,0,0,0|0,0,0]=2 114 B8R0.7 CCCCNCC(C)C SBB059764 [1,1,0,0,0,0|1,0,1]=4 115 B8R0.7 CCCCSCC(=O)O SBB061205 [1,1,0,0,0,0|1,1,0]=4 116 B8R0.7 CCCNCCC(N)=O SBB116773 [1,1,0,0,0,0|2,0,0]=4 117 B8R0.7 CCOCCOC(C)=O SBB061000 [1,1,0,0,0,0|0,0,0]=2 118 B8R0.7 CN(C)CCOCCO SBB056528 [1,1,0,0,0,0|1,0,1]=4 119 B8R0.7 COCCOCC(=O)O SBB008497 [1,1,0,0,0,0|2,0,0]=4 120 B8R0.7 NCCCCCC(=O)O SBB015068 [1,1,0,0,0,0|2,0,0]=4 121 B8R0.7 O=C(O)CCCCCBr SBB065783 [1,1,0,0,0,0|2,0,0]=4 122 B8R0.7 [NH2+](CCCC)CC(C)C SBB061643 [1,1,0,0,0,0|1,0,1]=4 123 B8R0.8 CCCCC(=O)C(C)=O SBB008584 [1,1,0,0,0,0|1,0,0]=3 124 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [1,1,0,0,0,0|2,0,0]=4 125 B8R0.8 CCCCC(C)C(=O)O SBB072714 [1,1,0,0,0,0|2,0,0]=4 126 B8R0.8 CCCCC(N)C(C)=O SBB014561 [1,1,0,0,0,0|1,0,0]=3 127 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [1,1,0,0,0,0|2,0,0]=4 128 B8R0.23 CC(=O)CC(=O)N(C)C SBB007704 [0,1,0,0,1,0|1,0,1]=4 129 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,1,0,0,1,0|1,0,0]=3 130 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,1,0,0,1,0|1,0,0]=3 131 B8R0.23 CC(C)CC(O)C(C)C SBB116858 [0,1,0,0,1,0|1,0,1]=4 132 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,1,0,0,1,0|1,0,0]=3 133 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,1,0,0,1,0|1,0,0]=3 134 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,1,0,0,1,0|2,0,0]=4 135 B8R0.29 CC(=O)OCC(F)(F)F SBB086219 [0,1,0,0,1,0|2,0,0]=4 136 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,1,0,0,1,0|1,0,0]=3 137 B8R0.29 CC(C)CCC(C)(C)O SBB072704 [0,1,0,0,1,0|0,0,2]=4 138 B10R0.96 CC(=O)OCC(C)OC(C)=O SBB008331 [0,1,0,0,0,1|1,0,1]=4 139 B10R0.3 C=C(C)CCCC(C)CC=O SBB060466 [0,2,0,0,0,0|2,0,0]=4 140 B10R0.3 CC(C)=CCCC(C)CC=O SBB068490 [0,2,0,0,0,0|2,0,0]=4 141 B10R0.3 CC(C)=CCCC(C)CCO SBB012357 [0,2,0,0,0,0|2,0,0]=4 142 B10R0.3 CC(C)CCCC(C)CC=O SBB060756 [0,2,0,0,0,0|1,0,1]=4 143 B10R0.3 CCCC(=O)OCCC(C)C SBB061109 [0,2,0,0,0,0|0,0,0]=2 144 B10R0.3 CCCC(S)CCOC(C)=O SBB056433 [0,2,0,0,0,0|1,0,0]=3 145 B10R0.44 CC\C(C)=C\C(C)CC(C)C SBB060470 [0,2,0,0,0,0|2,0,0]=4 146 B10R0.31 CC(CC(=O)Cl)CC(C)(C)C SBB061670 [0,2,0,0,0,0|2,0,0]=4 147 B10R0.31 CC(CC(=O)O)CC(C)(C)C SBB005782 [0,2,0,0,0,0|2,0,0]=4 148 B8R1.1 CCC1COC(=O)O1 SBB008625 [1,0,0,1,0,0|1,0,0]=3 149 B8R1.4 CC1CCCC(C)C1 SBB061164 [1,0,0,1,0,0|1,0,1]=4 150 B8R1.4 CC1CCNC(C)C1 SBB004310 [1,0,0,1,0,0|1,0,1]=4 151 B8R1.7 O=C(O)C1CCCC1 SBB065782 [1,0,0,1,0,0|2,0,0]=4 152 B8R1.19 CC1(Br)CCOC1=O SBB057373 [1,0,0,1,0,0|1,0,0]=3 153 B8R1.22 O=C1CCCCCC1 SBB060075 [1,0,0,1,0,0|1,0,0]=3 154 B8R1.22 O=C1CCCCCN1 SBB058658 [1,0,0,1,0,0|1,0,0]=3 155 B8R1.22 O=C1CCNCCN1 SBB056241 [1,0,0,1,0,0|2,0,0]=4 156 B8R1.22 O=S1OCCCCO1 SBB060665 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.34 O=C(O)CC1CCC1 SBB050298 [1,0,0,1,0,0|2,0,0]=4 158 B8R1.72 CC1(C)CCCNC1 SBB027276 [1,0,0,1,0,0|2,0,0]=4 159 B8R1.72 CC1(C)CCOCO1 SBB060068 [1,0,0,1,0,0|0,0,2]=4 160 B8R1.72 C[N+]1(C)CCOCC1 SBB057461 [1,0,0,1,0,0|1,0,1]=4 161 B8R1.72 O=S1(=O)CCCCO1 SBB059317 [1,0,0,1,0,0|2,0,0]=4 162 B8R1.3 CC1CCC(C)CC1 SBB061451 [0,0,0,1,1,0|1,0,1]=4 163 B8R1.3 CC1CCC(O)CC1 SBB060479 [0,0,0,1,1,0|0,0,2]=4 164 B8R1.3 CN1CCC(=O)CC1 SBB080527 [0,0,0,1,1,0|1,0,0]=3 165 B8R1.3 C[C@H]1CC[C@H](N)CC1 SBB069772 [0,0,0,1,1,0|1,0,1]=4 166 B8R1.3 O=C1CCC(=O)CC1 SBB059391 [0,0,0,1,1,0|1,0,1]=4 167 B8R1.3 O=C1CCC(O)CC1 SBB056283 [0,0,0,1,1,0|1,0,0]=3 168 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,1,0|1,0,0]=3 169 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,0,0,1,1,0|1,0,0]=3 170 B10R1.13 CC(C)C1CCC(=O)CC1 SBB007754 [0,1,0,1,0,0|1,0,0]=3 171 B10R1.13 CC(C)N1CCC(=O)CC1 SBB005846 [0,1,0,1,0,0|2,0,0]=4 172 B10R1.13 CC1CCC(C(=O)O)CC1 SBB065950 [0,1,0,1,0,0|2,0,0]=4 173 B10R1.329 CC1(C)CC(=O)C=C(Cl)C1 SBB058429 [0,1,0,1,0,0|1,0,1]=4 174 B10R1.329 CC1(C)CC(=O)C=C(N)C1 SBB082967 [0,1,0,1,0,0|1,0,1]=4 175 B10R1.329 CC1(C)CC(=O)CC(=O)C1 SBB058731 [0,1,0,1,0,0|1,0,1]=4 176 B10R1.329 CC1=NC(C)(C)CC(C)O1 SBB116853 [0,1,0,1,0,0|1,0,0]=3 177 B6R0.2 C=C(C)OC(C)=O SBB056824 [0,0,0,0,2,0|0,0,2]=4 178 B6R0.2 CC(=O)C=C(C)C SBB040870 [0,0,0,0,2,0|0,0,2]=4 179 B6R0.2 CC(=O)CC(C)=O SBB009914 [0,0,0,0,2,0|1,0,1]=4 180 B6R0.2 CC(=O)CC(C)C SBB060384 [0,0,0,0,2,0|0,0,0]=2 181 B6R0.2 CC(C)CC(=O)Cl SBB040623 [0,0,0,0,2,0|1,0,0]=3 182 B6R0.2 CC(C)CC(C)Br SBB007950 [0,0,0,0,2,0|1,0,1]=4 183 B6R0.2 CC(C)CC(C)O SBB061337 [0,0,0,0,2,0|0,0,2]=4 184 B6R0.2 CC(C)CC(N)=O SBB028167 [0,0,0,0,2,0|1,0,0]=3 185 B6R0.2 CC(O)CC(=O)O SBB065815 [0,0,0,0,2,0|2,0,0]=4 186 B6R0.2 CN(C)CC(=O)O SBB065779 [0,0,0,0,2,0|2,0,0]=4 187 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [0,0,0,0,2,0|2,0,0]=4 188 B10R0.97 CC(=O)OCCCOC(C)=O SBB008022 [0,0,0,0,0,2|1,0,1]=4