0 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.28 CC(=O)OCCC(C)C SBB040873 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.28 CC(C)=CCCC(C)O SBB008067 [0,0,0,0,0,0|1,0,3]=4 3 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.28 CC(C)CNCC(C)C SBB058770 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.28 CC(C)COCC(C)C SBB061320 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.28 CC(C)COCC(C)O SBB061009 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.28 CC(C)CSCC(C)C SBB061180 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.28 CC(O)CNCC(C)O SBB058768 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.28 NC(=O)COCC(=O)O SBB046438 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.28 O=C(O)CNCC(=O)O SBB028457 [0,0,0,0,0,0|3,0,1]=4 13 B8R0.28 O=C(O)COCC(=O)O SBB058774 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.28 O=C(O)CSCC(=O)O SBB056921 [0,0,0,0,0,0|3,0,1]=4 15 B8R0.28 O=C([O-])COCC(=O)O SBB060676 [0,0,0,0,0,0|3,0,1]=4 16 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,0,0,0,0,0|1,0,0]=1 17 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,0,0,0,0,0|1,0,0]=1 18 B7R0.4 C#CCCCC(=O)O SBB009090 [1,0,0,0,0,0|0,0,2]=3 19 B7R0.4 CC(C)CCCCBr SBB008833 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.4 CC(C)OCCC#N SBB080430 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.4 CC(C)OCCCN SBB061717 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.4 CCCC#CC(=O)O SBB009091 [1,0,0,0,0,0|0,0,2]=3 23 B7R0.4 CCCCCC(=O)Cl SBB060011 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.4 CCCCCC(=O)O SBB053586 [1,0,0,0,0,0|0,0,0]=1 25 B7R0.4 CCCCCC(C)=O SBB061125 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.4 CCCCCC(N)=O SBB061056 [1,0,0,0,0,0|1,0,0]=2 27 B7R0.4 CCCCNC(N)=S SBB028242 [1,0,0,0,0,0|2,1,0]=4 28 B7R0.4 CCCCOC(N)=O SBB060819 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.4 CCCOCC(C)O SBB061007 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.4 CCC\C=C\C(=O)O SBB009088 [1,0,0,0,0,0|0,0,2]=3 31 B7R0.4 CCOCCC(=O)O SBB053607 [1,0,0,0,0,0|1,0,0]=2 32 B7R0.4 CN(C)CCCC#N SBB072052 [1,0,0,0,0,0|2,0,1]=4 33 B7R0.4 CN(C)CCCCN SBB008514 [1,0,0,0,0,0|2,0,1]=4 34 B7R0.4 CNCCCN(C)C SBB052125 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.4 COCCNC(C)C SBB302570 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.4 COCCOC(C)=O SBB060999 [1,0,0,0,0,0|3,0,0]=4 37 B7R0.4 NCCCCC(=O)O SBB061559 [1,0,0,0,0,0|1,0,0]=2 38 B7R0.4 O=C(O)CCCCBr SBB061343 [1,0,0,0,0,0|1,0,0]=2 39 B7R0.4 O=C(O)CCCCCl SBB061215 [1,0,0,0,0,0|1,0,0]=2 40 B7R0.4 OC(=O)C\C=C/CC SBB006610 [1,0,0,0,0,0|0,0,2]=3 41 B7R0.4 [NH2+]=C(N)SCCCC SBB060794 [1,0,0,0,0,0|3,0,0]=4 42 B9R0.1 CC(C)CCOC(=O)CCl SBB060961 [0,1,0,0,0,0|2,0,0]=3 43 B9R0.1 CC(C)COCC(O)CO SBB059926 [0,1,0,0,0,0|1,0,2]=4 44 B9R0.1 CCC(C)NCCC(N)=O SBB116742 [0,1,0,0,0,0|2,0,0]=3 45 B9R0.1 COC(=O)CCCC(=O)Cl SBB067933 [0,1,0,0,0,0|2,0,1]=4 46 B9R0.1 COC(=O)CCCC(=O)O SBB007943 [0,1,0,0,0,0|1,0,1]=3 47 B9R0.1 COC(=O)CCC[N+](=O)[O-] SBB013240 [0,1,0,0,0,0|3,0,0]=4 48 B9R0.1 COC(=O)\C=C\CC(C)C SBB054119 [0,1,0,0,0,0|0,0,2]=3 49 B9R0.7 CC(C)=NOC(C)C(=O)O SBB069128 [0,1,0,0,0,0|2,0,1]=4 50 B9R0.7 CC(S)C(=O)NCC(=O)O SBB057668 [0,1,0,0,0,0|2,0,1]=4 51 B9R0.7 CN(C)C(=O)CCC(=O)O SBB008073 [0,1,0,0,0,0|1,0,1]=3 52 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,1,0,0,0,0|1,0,0]=2 53 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,1,0,0,0,0|2,0,1]=4 54 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,1,0,0,0,0|2,0,1]=4 55 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,1,0,0,0,0|2,0,1]=4 56 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,1,0,0,0,0|2,0,0]=3 57 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,1,0,0,0,0|1,0,0]=2 58 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,1,0,0,0,0|1,0,0]=2 59 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,1,0,0,0,0|2,0,1]=4 60 B9R0.53 CC(=O)CC(=O)OC(C)C SBB061713 [0,1,0,0,0,0|2,0,1]=4 61 B9R0.53 CC(C)CC(O)CC(C)C SBB060165 [0,1,0,0,0,0|2,0,1]=4 62 B9R0.53 CC(CC(=O)O)CC(=O)O SBB069122 [0,1,0,0,0,0|2,0,1]=4 63 B9R0.56 CC(=O)OCC[N+](C)(C)C SBB058711 [0,1,0,0,0,0|3,0,0]=4 64 B9R0.56 CC(C)(C)NCCC(N)=O SBB116748 [0,1,0,0,0,0|2,0,0]=3 65 B9R0.56 CC(C)(C)SCCC(=O)O SBB019266 [0,1,0,0,0,0|1,0,0]=2 66 B9R0.56 CC(N)CCCC(C)(C)O SBB003737 [0,1,0,0,0,0|2,0,1]=4 67 B9R0.56 C[N+](C)(C)CCOC(N)=O SBB057998 [0,1,0,0,0,0|3,0,0]=4 68 B9R0.56 C[N+](C)(C)NCCC(=O)[O-] SBB072374 [0,1,0,0,0,0|2,0,1]=4 69 B9R0.56 OC(C)(C)CCCC(C)N SBB004116 [0,1,0,0,0,0|2,0,1]=4 70 B9R1.35 CC1=NOC(C(=O)O)C1 SBB050121 [0,0,0,1,0,0|2,0,1]=4 71 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 SBB004222 [0,0,0,1,0,0|2,0,0]=3 72 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 SBB053386 [0,0,0,1,0,0|2,0,0]=3 73 B9R1.35 O=C1CCC(C(=O)O)C1 SBB069114 [0,0,0,1,0,0|1,0,1]=3 74 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [0,0,0,1,0,0|2,0,1]=4 75 B9R1.66 CC1(C)CC(=O)CCO1 SBB048828 [0,0,0,1,0,0|2,0,0]=3 76 B9R1.85 CC(C)COCC1CO1 SBB060097 [0,0,0,1,0,0|2,0,1]=4 77 B7R0.6 CC(=O)CCC(=O)O SBB040561 [0,0,0,0,1,0|1,0,1]=3 78 B7R0.6 CC(=O)CCC(C)=O SBB040811 [0,0,0,0,1,0|2,0,1]=4 79 B7R0.6 CC(=O)NCC(=O)O SBB036034 [0,0,0,0,1,0|2,0,1]=4 80 B7R0.6 CC(C)CCC(=O)O SBB065829 [0,0,0,0,1,0|0,0,0]=1 81 B7R0.6 CC(C)CCC(C)N SBB008544 [0,0,0,0,1,0|2,0,1]=4 82 B7R0.6 CC(C)CCC(C)O SBB061318 [0,0,0,0,1,0|1,0,1]=3 83 B7R0.6 CC(C)CNC(N)=O SBB008242 [0,0,0,0,1,0|2,0,0]=3 84 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [0,0,0,0,1,0|0,0,2]=3 85 B7R0.6 CC(O)COC(C)C SBB061008 [0,0,0,0,1,0|2,0,1]=4 86 B7R0.6 O=C(O)CCC(=O)O SBB040562 [0,0,0,0,1,0|2,0,1]=4 87 B9R0.55 CC(=O)CCCCC(=O)O SBB068339 [0,0,0,0,0,1|1,0,1]=3 88 B9R0.55 CC(=O)CCCOC(C)=O SBB001556 [0,0,0,0,0,1|2,0,1]=4 89 B9R0.55 CC(=O)NCCCC(=O)O SBB028464 [0,0,0,0,0,1|1,0,1]=3 90 B9R0.55 CC(C)CCCCC(=O)O SBB065917 [0,0,0,0,0,1|0,0,0]=1 91 B9R0.55 NC(=O)NCCCC(=O)O SBB027988 [0,0,0,0,0,1|2,0,1]=4 92 B9R0.55 O=C(O)CCCCC(=O)O SBB040846 [0,0,0,0,0,1|2,0,1]=4 93 B6R0.4 C#CCCC(=O)O SBB009121 [2,0,0,0,0,0|0,0,2]=4 94 B6R0.4 C=CCCC(=O)O SBB061214 [2,0,0,0,0,0|0,0,2]=4 95 B6R0.4 C=COCC(C)C SBB060157 [2,0,0,0,0,0|1,0,1]=4 96 B6R0.4 CC(C)COC=O SBB061244 [2,0,0,0,0,0|1,0,0]=3 97 B6R0.4 CC(C)NCCN SBB048119 [2,0,0,0,0,0|2,0,0]=4 98 B6R0.4 CC(C)NCCO SBB056428 [2,0,0,0,0,0|1,0,0]=3 99 B6R0.4 CC(C)OCCN SBB301616 [2,0,0,0,0,0|2,0,0]=4 100 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|0,0,0]=2 101 B6R0.4 CCCCC(C)=O SBB061262 [2,0,0,0,0,0|1,0,0]=3 102 B6R0.4 CCCCC(C)O SBB061290 [2,0,0,0,0,0|1,0,1]=4 103 B6R0.4 CCCCC(N)=O SBB028169 [2,0,0,0,0,0|1,0,0]=3 104 B6R0.4 CCCCN(C)C SBB060243 [2,0,0,0,0,0|1,0,1]=4 105 B6R0.4 CCCNC(N)=O SBB028174 [2,0,0,0,0,0|2,0,0]=4 106 B6R0.4 CCCOC(C)=O SBB060305 [2,0,0,0,0,0|2,0,0]=4 107 B6R0.4 CCCOC(N)=O SBB000036 [2,0,0,0,0,0|2,0,0]=4 108 B6R0.4 CCOCC(=O)O SBB069120 [2,0,0,0,0,0|1,0,0]=3 109 B6R0.4 CCSCC(=O)O SBB047288 [2,0,0,0,0,0|1,0,0]=3 110 B6R0.4 CC\C=C\C(=O)O SBB061994 [2,0,0,0,0,0|0,0,2]=4 111 B6R0.4 CN(C)CCCN SBB028177 [2,0,0,0,0,0|2,0,0]=4 112 B6R0.4 CNCCC(N)=O SBB080375 [2,0,0,0,0,0|2,0,0]=4 113 B6R0.4 NCCCC(=O)O SBB028179 [2,0,0,0,0,0|1,0,0]=3 114 B6R0.4 O=C(Cl)CCCCl SBB060894 [2,0,0,0,0,0|2,0,0]=4 115 B6R0.4 O=C(O)CCCBr SBB065986 [2,0,0,0,0,0|1,0,0]=3 116 B6R0.6 C#CCCCCC SBB067441 [2,0,0,0,0,0|1,0,1]=4 117 B6R0.6 C=CCCCCBr SBB054740 [2,0,0,0,0,0|2,0,0]=4 118 B6R0.6 C=CCCCCC SBB059882 [2,0,0,0,0,0|1,0,0]=3 119 B6R0.6 CCCCCC#N SBB060051 [2,0,0,0,0,0|1,0,1]=4 120 B6R0.6 CCCCCCBr SBB059934 [2,0,0,0,0,0|1,0,1]=4 121 B6R0.6 CCCCCCCl SBB059952 [2,0,0,0,0,0|1,0,1]=4 122 B6R0.6 CCCCCCN SBB059984 [2,0,0,0,0,0|1,0,1]=4 123 B6R0.6 CCCCCCO SBB059899 [2,0,0,0,0,0|0,0,1]=3 124 B6R0.6 CCCCCOC SBB061300 [2,0,0,0,0,0|2,0,0]=4 125 B6R0.6 CCCCNC=O SBB060026 [2,0,0,0,0,0|1,0,0]=3 126 B6R0.6 CCCCOC=O SBB060300 [2,0,0,0,0,0|1,0,0]=3 127 B6R0.6 CCCOCCO SBB061379 [2,0,0,0,0,0|1,0,1]=4 128 B6R0.6 CCCSCCO SBB058605 [2,0,0,0,0,0|1,0,1]=4 129 B6R0.6 CCC\C=C\C=O SBB067097 [2,0,0,0,0,0|0,0,2]=4 130 B8R0.5 CCCC(C)CC(=O)O SBB061321 [1,1,0,0,0,0|0,0,0]=2 131 B8R0.5 CCOC(=O)CC(=O)O SBB066094 [1,1,0,0,0,0|1,0,1]=4 132 B8R0.6 C#CC(O)CCCCC SBB009107 [1,1,0,0,0,0|1,0,1]=4 133 B8R0.6 CCCC#CC(=O)OC SBB069575 [1,1,0,0,0,0|0,0,2]=4 134 B8R0.6 CCCCCC(=O)CC SBB060388 [1,1,0,0,0,0|1,0,0]=3 135 B8R0.6 CCCCCC(=O)NN SBB021010 [1,1,0,0,0,0|1,0,0]=3 136 B8R0.6 CCCCCC(=O)NO SBB008093 [1,1,0,0,0,0|0,0,0]=2 137 B8R0.6 CCCCCC(=O)OC SBB060591 [1,1,0,0,0,0|0,0,0]=2 138 B8R0.6 CCCCCC(O)CC SBB059904 [1,1,0,0,0,0|1,0,1]=4 139 B8R0.6 CCCCNC(=O)CCl SBB010319 [1,1,0,0,0,0|2,0,0]=4 140 B8R0.6 CCCCOC(=O)CC SBB060578 [1,1,0,0,0,0|2,0,0]=4 141 B8R0.6 CCCCOC(=O)CCl SBB060760 [1,1,0,0,0,0|2,0,0]=4 142 B8R0.6 CCCCOC(=O)CF SBB085867 [1,1,0,0,0,0|2,0,0]=4 143 B8R0.6 CCCCOC(=O)CS SBB061004 [1,1,0,0,0,0|1,1,0]=4 144 B8R0.6 CCNCCC(=O)NN SBB046550 [1,1,0,0,0,0|2,0,0]=4 145 B8R0.6 CCOCCC(=O)NN SBB079954 [1,1,0,0,0,0|2,0,0]=4 146 B8R0.6 COC(=O)CCCCBr SBB070759 [1,1,0,0,0,0|1,0,0]=3 147 B8R0.6 OCCCCC(O)CO SBB061014 [1,1,0,0,0,0|1,0,1]=4 148 B8R0.7 C#CCCCCC(=O)O SBB008797 [1,1,0,0,0,0|0,0,1]=3 149 B8R0.7 C=C(C)CSCCCC SBB061593 [1,1,0,0,0,0|2,0,0]=4 150 B8R0.7 CC(=O)CCCOC=O SBB001557 [1,1,0,0,0,0|1,0,1]=4 151 B8R0.7 CC(=O)OCCCCCl SBB059334 [1,1,0,0,0,0|2,0,0]=4 152 B8R0.7 CC(C)CCCCCBr SBB054753 [1,1,0,0,0,0|1,0,1]=4 153 B8R0.7 CC(C)CNCCCO SBB301242 [1,1,0,0,0,0|0,0,1]=3 154 B8R0.7 CC(C)COCCC#N SBB061192 [1,1,0,0,0,0|1,0,1]=4 155 B8R0.7 CCCCCCC(=O)Cl SBB060012 [1,1,0,0,0,0|1,0,0]=3 156 B8R0.7 CCCCCCC(=O)O SBB053587 [1,1,0,0,0,0|0,0,0]=2 157 B8R0.7 CCCCCCC(C)=O SBB060387 [1,1,0,0,0,0|1,0,0]=3 158 B8R0.7 CCCCCCC(C)O SBB059903 [1,1,0,0,0,0|1,0,1]=4 159 B8R0.7 CCCCCOC(C)=O SBB060027 [1,1,0,0,0,0|1,0,0]=3 160 B8R0.7 CCCCNCC(C)C SBB059764 [1,1,0,0,0,0|1,0,1]=4 161 B8R0.7 CCCCNCC(C)O SBB059782 [1,1,0,0,0,0|1,0,1]=4 162 B8R0.7 CCCCSCC(=O)O SBB061205 [1,1,0,0,0,0|0,0,0]=2 163 B8R0.7 CCCNCCC(N)=O SBB116773 [1,1,0,0,0,0|1,0,0]=3 164 B8R0.7 CCOCCOC(C)=O SBB061000 [1,1,0,0,0,0|2,0,0]=4 165 B8R0.7 CN(C)CCOCCO SBB056528 [1,1,0,0,0,0|1,0,1]=4 166 B8R0.7 COCCOCC(=O)O SBB008497 [1,1,0,0,0,0|1,0,0]=3 167 B8R0.7 N#CCCNCC(=O)O SBB005852 [1,1,0,0,0,0|1,0,1]=4 168 B8R0.7 NC(=O)CCNCCO SBB116776 [1,1,0,0,0,0|2,0,0]=4 169 B8R0.7 NCCCCCC(=O)O SBB015068 [1,1,0,0,0,0|0,0,0]=2 170 B8R0.7 O=C(O)CCCCCBr SBB065783 [1,1,0,0,0,0|0,0,0]=2 171 B8R0.7 O=C(O)CCNCCO SBB079386 [1,1,0,0,0,0|1,0,0]=3 172 B8R0.7 [NH2+](CCCC)CC(C)C SBB061643 [1,1,0,0,0,0|1,0,1]=4 173 B8R0.8 CCCCC(=O)C(C)=O SBB008584 [1,1,0,0,0,0|1,0,1]=4 174 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [1,1,0,0,0,0|0,0,0]=2 175 B8R0.8 CCCCC(C)C(=O)O SBB072714 [1,1,0,0,0,0|0,0,0]=2 176 B8R0.8 CCCCC(N)C(C)=O SBB014561 [1,1,0,0,0,0|1,0,0]=3 177 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [1,1,0,0,0,0|0,0,0]=2 178 B8R0.8 NCCCC(N)C(=O)O SBB047988 [1,1,0,0,0,0|1,0,0]=3 179 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [1,1,0,0,0,0|1,0,0]=3 180 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [1,1,0,0,0,0|1,0,0]=3 181 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [1,1,0,0,0,0|1,0,0]=3 182 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [1,1,0,0,0,0|0,0,1]=3 183 B8R0.9 CNC(=O)CCC(=O)O SBB007999 [1,1,0,0,0,0|1,0,1]=4 184 B8R0.9 COC(=O)CCC(=O)O SBB061270 [1,1,0,0,0,0|1,0,1]=4 185 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [1,1,0,0,0,0|1,0,1]=4 186 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [1,1,0,0,0,0|1,0,1]=4 187 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,1,0,0,1,0|1,0,1]=4 188 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,1,0,0,1,0|1,0,0]=3 189 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,1,0,0,1,0|1,0,0]=3 190 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,1,0,0,1,0|0,0,0]=2 191 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,1,0,0,1,0|0,0,0]=2 192 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,1,0,0,1,0|1,0,1]=4 193 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,1,0,0,1,0|0,0,0]=2 194 B8R0.29 CC(C)CCC(C)(C)O SBB072704 [0,1,0,0,1,0|1,0,1]=4 195 B8R0.29 O=C(O)CCC(F)(F)F SBB051072 [0,1,0,0,1,0|2,0,0]=4 196 B10R0.55 COC(=O)CCCCC(=O)O SBB065981 [0,1,0,0,0,1|1,0,1]=4 197 B10R0.96 CN(C)NC(=O)CCC(=O)O SBB057747 [0,1,0,0,0,1|1,0,1]=4 198 B10R0.3 C=C(C)CCCC(C)CC=O SBB060466 [0,2,0,0,0,0|2,0,0]=4 199 B10R0.3 CC(C)CCCC(C)CC=O SBB060756 [0,2,0,0,0,0|1,0,1]=4 200 B10R0.3 CC(C)CCC[C@H](C)CCO SBB007911 [0,2,0,0,0,0|1,0,1]=4 201 B10R0.3 CCCC(=O)OCCC(C)C SBB061109 [0,2,0,0,0,0|2,0,0]=4 202 B10R0.59 COC(=O)CCCC(=O)OC SBB058680 [0,2,0,0,0,0|1,0,1]=4 203 B10R0.82 COC(=O)CC[C@H](N)C(=O)O SBB006716 [0,2,0,0,0,0|1,0,1]=4 204 B10R0.82 NCC(O)CCC(N)C(=O)O SBB003558 [0,2,0,0,0,0|1,0,0]=3 205 B10R0.82 NCC(O)CCC(N)C(=O)O SBB071710 [0,2,0,0,0,0|1,0,0]=3 206 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O SBB066003 [0,2,0,0,0,0|1,0,0]=3 207 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O SBB008384 [0,2,0,0,0,0|1,0,0]=3 208 B10R0.92 CS(=N)(=O)CCC(N)C(=O)O SBB049569 [0,2,0,0,0,0|2,0,0]=4 209 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O SBB065742 [0,2,0,0,0,0|2,0,0]=4 210 B10R0.31 CC(C)(C)OC(=O)CC(=O)O SBB067260 [0,2,0,0,0,0|1,0,1]=4 211 B10R0.31 CC(CC(=O)Cl)CC(C)(C)C SBB061670 [0,2,0,0,0,0|1,0,0]=3 212 B10R0.31 CC(CC(=O)O)CC(C)(C)C SBB005782 [0,2,0,0,0,0|0,0,0]=2 213 B10R0.31 C[N+](C)(C)C[C@H](O)CC(=O)[O-] SBB058880 [0,2,0,0,0,0|1,0,1]=4 214 B10R0.31 OC(=O)CC(C[N+](C)(C)C)O SBB003568 [0,2,0,0,0,0|1,0,0]=3 215 B8R1.1 CCC1COC(=O)O1 SBB008625 [1,0,0,1,0,0|1,0,0]=3 216 B8R1.1 O=C1CCC(CCl)O1 SBB074378 [1,0,0,1,0,0|1,0,0]=3 217 B8R1.1 OC[C@@H]1CCC(=O)N1 SBB004302 [1,0,0,1,0,0|2,0,0]=4 218 B8R1.4 CC1=CC(=O)CCC1 SBB007736 [1,0,0,1,0,0|0,0,2]=4 219 B8R1.4 CC1CCCC(C)C1 SBB061164 [1,0,0,1,0,0|1,0,1]=4 220 B8R1.4 CC1CCCC(O)C1 SBB061310 [1,0,0,1,0,0|0,0,1]=3 221 B8R1.4 O=C1CCCC(=O)C1 SBB061546 [1,0,0,1,0,0|1,0,1]=4 222 B8R1.4 O=C1CCCC(=O)O1 SBB060010 [1,0,0,1,0,0|1,0,1]=4 223 B8R1.7 CC(N)C1CCCO1 SBB020137 [1,0,0,1,0,0|1,0,1]=4 224 B8R1.7 N=C(N)C1CCCC1 SBB056275 [1,0,0,1,0,0|2,0,0]=4 225 B8R1.7 NC(=O)C1CCCN1 SBB004067 [1,0,0,1,0,0|2,0,0]=4 226 B8R1.7 NC(=O)[C@@H]1CCCN1 SBB006531 [1,0,0,1,0,0|2,0,0]=4 227 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [1,0,0,1,0,0|0,0,2]=4 228 B8R1.7 O=C(O)C1CCCC1 SBB065782 [1,0,0,1,0,0|0,0,0]=2 229 B8R1.7 O=C(O)C1CCCO1 SBB004298 [1,0,0,1,0,0|1,0,0]=3 230 B8R1.7 O=C(O)C1CCNC1 SBB053378 [1,0,0,1,0,0|1,0,0]=3 231 B8R1.7 O=C(O)C1CCNC1 SBB069272 [1,0,0,1,0,0|1,0,0]=3 232 B8R1.7 O=C(O)C1CCOC1 SBB053083 [1,0,0,1,0,0|1,0,0]=3 233 B8R1.7 O=C(O)[C@@H]1CSCN1 SBB015063 [1,0,0,1,0,0|2,0,0]=4 234 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [1,0,0,1,0,0|1,0,0]=3 235 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [1,0,0,1,0,0|1,0,0]=3 236 B8R1.7 OC(=O)C1SCCN1 SBB027340 [1,0,0,1,0,0|2,0,0]=4 237 B8R1.19 CC1(Br)CCOC1=O SBB057373 [1,0,0,1,0,0|2,0,0]=4 238 B8R1.22 O=C1CCCCCC1 SBB060075 [1,0,0,1,0,0|1,0,0]=3 239 B8R1.22 O=C1CCCCCN1 SBB058658 [1,0,0,1,0,0|1,0,0]=3 240 B8R1.22 O=C1CCNCCN1 SBB056241 [1,0,0,1,0,0|2,0,0]=4 241 B8R1.22 O=S1OCCCCO1 SBB060665 [1,0,0,1,0,0|2,0,0]=4 242 B8R1.22 OC1CCCCCC1 SBB061138 [1,0,0,1,0,0|1,0,1]=4 243 B8R1.34 O=C(O)CC1CCC1 SBB050298 [1,0,0,1,0,0|0,0,0]=2 244 B8R1.72 CC1(C)CCCNC1 SBB027276 [1,0,0,1,0,0|2,0,0]=4 245 B8R1.72 CC1(C)CCOCO1 SBB060068 [1,0,0,1,0,0|1,0,1]=4 246 B8R1.72 CC1(O)CCCCC1 SBB061165 [1,0,0,1,0,0|1,0,1]=4 247 B8R1.3 CC1CCC(O)CC1 SBB060479 [0,0,0,1,1,0|1,0,1]=4 248 B8R1.3 CN1CCC(=O)CC1 SBB080527 [0,0,0,1,1,0|2,0,0]=4 249 B8R1.3 O=C1CCC(O)CC1 SBB056283 [0,0,0,1,1,0|2,0,0]=4 250 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [0,0,0,1,1,0|0,0,2]=4 251 B8R1.23 O=C1CC(C(=O)O)C1 SBB053464 [0,0,0,1,1,0|1,0,1]=4 252 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,1,0|0,0,0]=2 253 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,0,0,1,1,0|1,0,0]=3 254 B10R1.113 CC1CCCC(C(=O)O)N1 SBB080591 [0,0,0,1,0,1|1,0,0]=3 255 B10R1.113 CC1CCCN(C(=N)N)C1 SBB302671 [0,0,0,1,0,1|2,0,0]=4 256 B10R1.113 CN1CCC=C(C(=O)O)C1 SBB053325 [0,0,0,1,0,1|1,0,1]=4 257 B10R1.113 CN1CCCC(C(=O)O)C1 SBB003754 [0,0,0,1,0,1|1,0,0]=3 258 B10R1.113 CN1CCCC(C(=O)O)C1 SBB085537 [0,0,0,1,0,1|1,0,0]=3 259 B10R1.13 CC(C)C1CCC(=O)CC1 SBB007754 [0,1,0,1,0,0|1,0,0]=3 260 B10R1.13 CC(C)C1CCC(O)CC1 SBB008023 [0,1,0,1,0,0|1,0,1]=4 261 B10R1.13 CC(C)N1CCC(=O)CC1 SBB005846 [0,1,0,1,0,0|2,0,0]=4 262 B10R1.13 CC1CCC(C(=O)O)CC1 SBB065950 [0,1,0,1,0,0|0,0,0]=2 263 B10R1.13 CN1CCC(C(=O)O)CC1 SBB025225 [0,1,0,1,0,0|1,0,0]=3 264 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 SBB028269 [0,1,0,1,0,0|1,0,0]=3 265 B10R1.13 O=C(O)C1CCC(O)CC1 SBB007787 [0,1,0,1,0,0|1,0,0]=3 266 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,1,0,1,0,0|1,0,1]=4 267 B10R1.14 COC(=O)C1CC(O)CN1 SBB012787 [0,1,0,1,0,0|2,0,0]=4 268 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 SBB003740 [0,1,0,1,0,0|2,0,0]=4 269 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 SBB054020 [0,1,0,1,0,0|2,0,0]=4 270 B10R1.31 OC(=O)[C@H]1CSC(CC)N1 SBB017044 [0,1,0,1,0,0|2,0,0]=4 271 B10R1.58 CN1CC(C(=O)O)CC1=O SBB013855 [0,1,0,1,0,0|1,0,1]=4 272 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 SBB010446 [0,1,0,1,0,0|2,0,0]=4 273 B10R1.329 CC1(C)CC(=O)CC(=O)C1 SBB058731 [0,1,0,1,0,0|1,0,1]=4 274 B10R1.329 CC1(C)OC(=O)CC(=O)O1 SBB071729 [0,1,0,1,0,0|1,0,1]=4 275 B6R0.2 CC(=O)CC(C)C SBB060384 [0,0,0,0,2,0|1,0,0]=3 276 B6R0.2 CC(C)=CC(=O)O SBB065769 [0,0,0,0,2,0|0,0,2]=4 277 B6R0.2 CC(C)CB(O)O SBB062832 [0,0,0,0,2,0|1,0,1]=4 278 B6R0.2 CC(C)CC(=O)Cl SBB040623 [0,0,0,0,2,0|1,0,0]=3 279 B6R0.2 CC(C)CC(C)O SBB061337 [0,0,0,0,2,0|1,0,1]=4 280 B6R0.2 CC(C)CC(N)=O SBB028167 [0,0,0,0,2,0|1,0,0]=3 281 B6R0.2 CC(O)CC(=O)O SBB065815 [0,0,0,0,2,0|1,0,0]=3 282 B6R0.2 CN(C)CC(=O)O SBB065779 [0,0,0,0,2,0|1,0,0]=3 283 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [0,0,0,0,2,0|1,0,0]=3