0 B6R0.4 C#CCCC(=O)O SBB009121 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.4 C=CCCC(=O)O SBB061214 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.4 C=CCCC(C)=O SBB009089 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.4 CC(=O)NCCCl SBB008165 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.4 CC(=O)NCCN SBB028176 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.4 CC(=O)NCCO SBB007954 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.4 CC(=O)OCCCl SBB058505 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.4 CCC#CC(C)=O SBB009086 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.4 CCCCC(=O)O SBB053585 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.4 CCCCC(C)=O SBB061262 [0,0,0,0,0,0|1,0,0]=1 10 B6R0.4 CCCCC(C)O SBB061290 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.4 CCCCC(N)=O SBB028169 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.4 CCCCN(C)C SBB060243 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.4 CCCNC(N)=O SBB028174 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.4 CCCOC(C)=O SBB060305 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.4 CCCOC(N)=O SBB000036 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.4 CCOCC(=O)O SBB069120 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.4 CCOCC(C)O SBB061006 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.4 CCSCC(=O)O SBB047288 [0,0,0,0,0,0|3,0,0]=3 19 B6R0.4 CC\C=C\C(=O)O SBB061994 [0,0,0,0,0,0|2,0,2]=4 20 B6R0.4 CN(C)CCC#N SBB068380 [0,0,0,0,0,0|4,0,0]=4 21 B6R0.4 CN(C)CCCN SBB028177 [0,0,0,0,0,0|4,0,0]=4 22 B6R0.4 CNCCC(N)=O SBB080375 [0,0,0,0,0,0|2,0,0]=2 23 B6R0.4 NCCCC(=O)O SBB028179 [0,0,0,0,0,0|3,0,0]=3 24 B6R0.4 O=C(Cl)CCCCl SBB060894 [0,0,0,0,0,0|3,0,0]=3 25 B6R0.4 O=C(O)CCCBr SBB065986 [0,0,0,0,0,0|3,0,0]=3 26 B5R0.1 C#CCC(=O)O SBB116169 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.1 CC(=O)CC#N SBB014113 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 CC(=O)N=S=O SBB059583 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CC(C)=CCBr SBB061690 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 CC(C)CCBr SBB061181 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 CC(C)CCO SBB060162 [1,0,0,0,0,0|1,1,1]=4 32 B5R0.1 CCCC(=O)Cl SBB040624 [1,0,0,0,0,0|1,0,0]=2 33 B5R0.1 CCOC(=O)Cl SBB040861 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.1 CN(C)CCBr SBB073020 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 CN(C)CCN SBB007533 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.1 COCC(=O)O SBB061376 [1,0,0,0,0,0|1,1,0]=3 37 B5R0.1 CS(=O)CCN SBB050811 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 CSCC(=O)O SBB053570 [1,0,0,0,0,0|1,0,0]=2 39 B5R0.1 C\C(Cl)=C\CN SBB301293 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 N#CCC(N)=O SBB007540 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.1 O=C(O)CCBr SBB065770 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.1 O=C(O)CCCl SBB069140 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.1 [NH+](C)(C)CCCl SBB057087 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.2 CCCCCBr SBB059933 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.2 CCCCCCl SBB059951 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.2 CNCCCN SBB059823 [1,0,0,0,0,0|2,0,1]=4 47 B5R0.2 CSCCCO SBB056451 [1,0,0,0,0,0|0,0,2]=3 48 B7R0.2 CCC(C)CC(=O)O SBB008180 [0,1,0,0,0,0|2,0,0]=3 49 B7R0.2 CCC(C)NC(N)=O SBB008605 [0,1,0,0,0,0|3,0,0]=4 50 B7R0.2 CCC(O)CN(C)C SBB061151 [0,1,0,0,0,0|3,0,0]=4 51 B7R0.2 COC(=O)CC(C)=O SBB060889 [0,1,0,0,0,0|0,1,1]=3 52 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [0,1,0,0,0,0|3,0,0]=4 53 B7R0.3 C=C(CC)CCCC SBB060475 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.3 C=CCNC(=O)CCl SBB085845 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.3 CCC(=O)OCCCl SBB060315 [0,1,0,0,0,0|3,0,0]=4 56 B7R0.3 CCCCC(=O)NN SBB028196 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.3 CCCCC(Cl)CCl SBB060394 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.3 CCCNC(=O)CCl SBB016586 [0,1,0,0,0,0|2,0,0]=3 59 B7R0.3 CCCOC(=O)CCl SBB060962 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.3 CCCOC(=O)CS SBB061003 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.3 CCOCC(=O)NN SBB080108 [0,1,0,0,0,0|3,0,0]=4 62 B7R0.3 CNCCC(=O)NC SBB046578 [0,1,0,0,0,0|1,0,0]=2 63 B7R0.3 CNCCC(=O)NC SBB080433 [0,1,0,0,0,0|1,0,0]=2 64 B7R0.3 COC(=N)CCCCl SBB056505 [0,1,0,0,0,0|3,0,0]=4 65 B7R0.3 N(N)C(=O)CCOC SBB059492 [0,1,0,0,0,0|1,1,0]=3 66 B7R0.3 NNC(=O)CCCO SBB028199 [0,1,0,0,0,0|3,0,0]=4 67 B7R0.3 O=C(CCl)OCCCl SBB061273 [0,1,0,0,0,0|3,0,0]=4 68 B7R0.3 OC[C@H](CCSC)N SBB006701 [0,1,0,0,0,0|1,0,1]=3 69 B7R0.4 C#CCCCC(=O)O SBB009090 [0,1,0,0,0,0|2,0,1]=4 70 B7R0.4 CC(C)CCCCBr SBB008833 [0,1,0,0,0,0|2,0,1]=4 71 B7R0.4 CCCC#CC(=O)O SBB009091 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.4 CCCCCC(=O)Cl SBB060011 [0,1,0,0,0,0|2,0,0]=3 73 B7R0.4 CCCCCC(=O)O SBB053586 [0,1,0,0,0,0|2,0,0]=3 74 B7R0.4 CCCCCC(C)=O SBB061125 [0,1,0,0,0,0|1,0,0]=2 75 B7R0.4 CCCCCC(N)=O SBB061056 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.4 CCCCNC(N)=S SBB028242 [0,1,0,0,0,0|2,1,0]=4 77 B7R0.4 CCCCOC(N)=O SBB060819 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.4 CCCOCC(C)O SBB061007 [0,1,0,0,0,0|1,0,2]=4 79 B7R0.4 CCC\C=C\C(=O)O SBB009088 [0,1,0,0,0,0|2,0,1]=4 80 B7R0.4 CCOCCC(=O)O SBB053607 [0,1,0,0,0,0|1,1,0]=3 81 B7R0.4 CN(C)CCCCN SBB008514 [0,1,0,0,0,0|3,0,0]=4 82 B7R0.4 CNCCCN(C)C SBB052125 [0,1,0,0,0,0|3,0,0]=4 83 B7R0.4 COCCNC(C)C SBB302570 [0,1,0,0,0,0|1,1,1]=4 84 B7R0.4 COCCNC(N)=S SBB017633 [0,1,0,0,0,0|1,2,0]=4 85 B7R0.4 COCCOC(C)=O SBB060999 [0,1,0,0,0,0|0,1,0]=2 86 B7R0.4 NCCCCC(=O)O SBB061559 [0,1,0,0,0,0|2,0,0]=3 87 B7R0.4 O=C(O)CCCCBr SBB061343 [0,1,0,0,0,0|2,0,0]=3 88 B7R0.4 O=C(O)CCCCCl SBB061215 [0,1,0,0,0,0|2,0,0]=3 89 B7R0.4 OC(=O)C\C=C/CC SBB006610 [0,1,0,0,0,0|2,0,1]=4 90 B7R0.4 [NH2+]=C(N)SCCCC SBB060794 [0,1,0,0,0,0|3,0,0]=4 91 B7R0.5 CCCC(Br)C(=O)O SBB065976 [0,1,0,0,0,0|2,0,0]=3 92 B7R0.5 CCCC(C)C(=O)O SBB065915 [0,1,0,0,0,0|2,0,0]=3 93 B7R0.5 CCCC(C)C(C)O SBB061491 [0,1,0,0,0,0|1,0,2]=4 94 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [0,1,0,0,0,0|2,0,0]=3 95 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.5 NC(CCO)C(=O)O SBB065734 [0,1,0,0,0,0|3,0,0]=4 97 B7R0.5 NC(CCS)C(=O)O SBB065757 [0,1,0,0,0,0|3,0,0]=4 98 B7R0.5 NCCC(N)C(=O)O SBB053580 [0,1,0,0,0,0|3,0,0]=4 99 B7R0.5 NCCC(N)C(=O)O SBB066000 [0,1,0,0,0,0|3,0,0]=4 100 B7R0.5 NCCC(O)C(=O)O SBB066010 [0,1,0,0,0,0|3,0,0]=4 101 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [0,1,0,0,0,0|3,0,0]=4 102 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [0,1,0,0,0,0|2,0,1]=4 103 B7R0.6 CC(=O)CCC(=O)O SBB040561 [0,1,0,0,0,0|2,0,0]=3 104 B7R0.6 CC(=O)CCC(C)=O SBB040811 [0,1,0,0,0,0|1,0,0]=2 105 B7R0.6 CC(=O)NCC(=O)O SBB036034 [0,1,0,0,0,0|3,0,0]=4 106 B7R0.6 CC(=O)NNC(C)=O SBB067157 [0,1,0,0,0,0|3,0,0]=4 107 B7R0.6 CC(C)CCC(=O)O SBB065829 [0,1,0,0,0,0|2,0,0]=3 108 B7R0.6 CC(C)CCC(C)N SBB008544 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.6 CC(C)CCC(C)O SBB061318 [0,1,0,0,0,0|1,0,2]=4 110 B7R0.6 CC(C)CNC(N)=O SBB008242 [0,1,0,0,0,0|3,0,0]=4 111 B7R0.6 CN(C)CCN(C)C SBB060239 [0,1,0,0,0,0|3,0,0]=4 112 B7R0.6 O=C(Cl)CCC(=O)Cl SBB061367 [0,1,0,0,0,0|3,0,0]=4 113 B7R0.6 O=C(O)CCC(=O)O SBB040562 [0,1,0,0,0,0|3,0,0]=4 114 B7R0.8 CCCCS(=O)(=O)Cl SBB061680 [0,1,0,0,0,0|3,0,0]=4 115 B7R0.8 CNCCC(C)(C)C SBB080385 [0,1,0,0,0,0|2,0,1]=4 116 B7R0.8 CNCCS(=O)(=O)O SBB072665 [0,1,0,0,0,0|3,0,0]=4 117 B7R0.8 [NH3+]CCCS(C)(=O)=O SBB088827 [0,1,0,0,0,0|3,0,0]=4 118 B7R1.2 N1N=C(C)CC1=O SBB004372 [0,0,0,1,0,0|3,0,0]=4 119 B7R1.2 O=C1CCC(=O)N1 SBB040866 [0,0,0,1,0,0|3,0,0]=4 120 B7R1.2 O=C1CCC(=O)O1 SBB040819 [0,0,0,1,0,0|3,0,0]=4 121 B7R1.2 O=C1COC(=O)C1 SBB008561 [0,0,0,1,0,0|3,0,0]=4 122 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [0,0,0,1,0,0|3,0,0]=4 123 B7R1.3 BrC1CCCCC1 SBB059944 [0,0,0,1,0,0|2,0,1]=4 124 B7R1.3 BrC1CCNCC1 SBB054613 [0,0,0,1,0,0|2,0,1]=4 125 B7R1.3 CC1CCCCC1 SBB061163 [0,0,0,1,0,0|2,0,1]=4 126 B7R1.3 CN1CCCCC1 SBB060237 [0,0,0,1,0,0|3,0,0]=4 127 B7R1.3 CN1CCOCC1 SBB061013 [0,0,0,1,0,0|2,1,0]=4 128 B7R1.3 ClC1CCOCC1 SBB070678 [0,0,0,1,0,0|1,1,1]=4 129 B7R1.3 FC1CCNCC1 SBB070685 [0,0,0,1,0,0|2,0,1]=4 130 B7R1.3 N1CCC(C)CC1 SBB027302 [0,0,0,1,0,0|2,0,1]=4 131 B7R1.3 N1CCCCC1C SBB027300 [0,0,0,1,0,0|2,0,1]=4 132 B7R1.3 N1CCN(C)CC1 SBB027304 [0,0,0,1,0,0|3,0,0]=4 133 B7R1.3 NC1CCCCC1 SBB040492 [0,0,0,1,0,0|2,0,1]=4 134 B7R1.3 NC1CCNCC1 SBB028166 [0,0,0,1,0,0|2,0,1]=4 135 B7R1.3 NC1CCOCC1 SBB014873 [0,0,0,1,0,0|1,1,1]=4 136 B7R1.3 NC1CCOCC1 SBB069906 [0,0,0,1,0,0|1,1,1]=4 137 B7R1.3 NN1CCCCC1 SBB067336 [0,0,0,1,0,0|3,0,0]=4 138 B7R1.3 NN1CCOCC1 SBB004363 [0,0,0,1,0,0|2,1,0]=4 139 B7R1.3 O=C1C=CCCC1 SBB008209 [0,0,0,1,0,0|1,0,2]=4 140 B7R1.3 O=C1CCCCC1 SBB060074 [0,0,0,1,0,0|1,0,0]=2 141 B7R1.3 O=C1CCCCO1 SBB060349 [0,0,0,1,0,0|2,0,0]=3 142 B7R1.3 O=C1CCOCC1 SBB049627 [0,0,0,1,0,0|0,1,0]=2 143 B7R1.3 O=C1CCSCC1 SBB048121 [0,0,0,1,0,0|0,0,0]=1 144 B7R1.3 O=C1CNCCN1 SBB000034 [0,0,0,1,0,0|3,0,0]=4 145 B7R1.3 OC1CCCCC1 SBB060483 [0,0,0,1,0,0|1,0,2]=4 146 B7R1.3 OC1CCNCC1 SBB027346 [0,0,0,1,0,0|1,0,2]=4 147 B7R1.3 OC1CCOCC1 SBB055945 [0,0,0,1,0,0|0,1,2]=4 148 B7R1.7 CCCCC1CO1 SBB017137 [0,0,0,1,0,0|1,0,2]=4 149 B7R1.10 C=C1CC(C#N)C1 SBB056184 [0,0,0,1,0,0|3,0,0]=4 150 B7R1.10 C=C1CC(CN)C1 SBB052508 [0,0,0,1,0,0|3,0,0]=4 151 B7R1.10 O=C1CC(CO)C1 SBB054867 [0,0,0,1,0,0|2,0,0]=3 152 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [0,0,0,1,0,0|2,0,0]=3 153 B7R1.14 O=S1(=O)CCCC1 SBB057389 [0,0,0,1,0,0|3,0,0]=4 154 B7R1.18 NC(=O)C1CCC1 SBB111823 [0,0,0,1,0,0|2,0,0]=3 155 B7R1.18 O=C(Cl)C1CCC1 SBB007882 [0,0,0,1,0,0|2,0,0]=3 156 B7R1.18 O=C(O)C1CCC1 SBB053465 [0,0,0,1,0,0|2,0,0]=3 157 B7R1.18 O=C(O)C1CCN1 SBB053470 [0,0,0,1,0,0|3,0,0]=4 158 B7R1.18 O=C(O)C1CNC1 SBB027353 [0,0,0,1,0,0|2,0,0]=3 159 B7R1.18 O=C(O)[C@@H]1CCN1 SBB004365 [0,0,0,1,0,0|3,0,0]=4 160 B7R1.20 O=C(O)CC1CC1 SBB005442 [0,0,0,1,0,0|2,0,0]=3 161 B4R0.1 CCC(C)Br SBB059931 [2,0,0,0,0,0|1,0,1]=4 162 B4R0.1 CCN(C)N SBB107453 [2,0,0,0,0,0|2,0,0]=4 163 B4R0.1 CSC(=N)N SBB080624 [2,0,0,0,0,0|2,0,0]=4 164 B4R0.1 CSC(=N)N SBB095512 [2,0,0,0,0,0|2,0,0]=4 165 B4R0.1 NCC(=O)O SBB071447 [2,0,0,0,0,0|2,0,0]=4 166 B4R0.1 NCC(=O)[O-] SBB116671 [2,0,0,0,0,0|2,0,0]=4 167 B4R0.1 O=C(Br)CBr SBB040828 [2,0,0,0,0,0|2,0,0]=4 168 B4R0.1 O=C(Cl)CBr SBB051682 [2,0,0,0,0,0|2,0,0]=4 169 B4R0.1 O=C(Cl)CCl SBB040859 [2,0,0,0,0,0|2,0,0]=4 170 B4R0.1 O=C(O)CBr SBB053569 [2,0,0,0,0,0|2,0,0]=4 171 B4R0.1 [NH2+]=C(N)SC SBB060409 [2,0,0,0,0,0|2,0,0]=4 172 B4R0.2 CCCCBr SBB059930 [2,0,0,0,0,0|1,0,1]=4 173 B4R0.2 CNCCI SBB071605 [2,0,0,0,0,0|2,0,0]=4 174 B4R0.2 COCCBr SBB007906 [2,0,0,0,0,0|1,1,0]=4 175 B4R0.2 C\C=C\CC SBB059879 [2,0,0,0,0,0|0,0,1]=3 176 B4R0.2 [NH2+](CC)CC SBB059849 [2,0,0,0,0,0|1,0,1]=4 177 B6R0.1 C#CC(=O)OCC SBB060344 [1,1,0,0,0,0|1,0,1]=4 178 B6R0.1 C=CC(=O)OCC SBB060348 [1,1,0,0,0,0|1,0,1]=4 179 B6R0.1 CCCC(=O)CC SBB061496 [1,1,0,0,0,0|0,0,0]=2 180 B6R0.1 CCCC(=O)NN SBB028175 [1,1,0,0,0,0|1,0,0]=3 181 B6R0.1 CCCC(=O)OC SBB061104 [1,1,0,0,0,0|0,0,0]=2 182 B6R0.1 CCCC(C)CO SBB061282 [1,1,0,0,0,0|0,0,2]=4 183 B6R0.1 CCCC(O)CC SBB061363 [1,1,0,0,0,0|0,0,2]=4 184 B6R0.1 CCC\C(N)=N/O SBB028173 [1,1,0,0,0,0|1,0,1]=4 185 B6R0.1 CCNC(=O)CBr SBB051008 [1,1,0,0,0,0|1,0,0]=3 186 B6R0.1 CCNC(=O)CCl SBB008200 [1,1,0,0,0,0|1,0,0]=3 187 B6R0.1 CCOC(=O)CBr SBB060995 [1,1,0,0,0,0|1,0,0]=3 188 B6R0.1 CCOC(=O)CC SBB060312 [1,1,0,0,0,0|1,0,0]=3 189 B6R0.1 CCOC(=O)NN SBB028182 [1,1,0,0,0,0|2,0,0]=4 190 B6R0.1 COC(=O)CC#N SBB059483 [1,1,0,0,0,0|1,0,1]=4 191 B6R0.1 COC(=O)CCBr SBB070709 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.1 COC(=O)CCN SBB071679 [1,1,0,0,0,0|1,0,0]=3 193 B6R0.1 COCC(=O)NN SBB021113 [1,1,0,0,0,0|1,1,0]=4 194 B6R0.1 C\C=C\C(=O)OC SBB061218 [1,1,0,0,0,0|0,0,2]=4 195 B6R0.1 OCNC(=O)CCl SBB004273 [1,1,0,0,0,0|1,1,0]=4 196 B6R0.1 [NH3+]CC(=O)OCC SBB056599 [1,1,0,0,0,0|1,0,0]=3 197 B6R0.2 C=C(C)OC(C)=O SBB056824 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.2 CC(=O)C=C(C)C SBB040870 [1,1,0,0,0,0|0,0,2]=4 199 B6R0.2 CC(=O)CC(C)=O SBB009914 [1,1,0,0,0,0|0,0,1]=3 200 B6R0.2 CC(=O)CC(C)C SBB060384 [1,1,0,0,0,0|0,0,0]=2 201 B6R0.2 CC(=O)CC(N)=O SBB061675 [1,1,0,0,0,0|0,1,1]=4 202 B6R0.2 CC(=O)\C=C(\C)N SBB007945 [1,1,0,0,0,0|0,0,2]=4 203 B6R0.2 CC(=O)\C=C(\C)[O-] SBB080715 [1,1,0,0,0,0|0,0,2]=4 204 B6R0.2 CC(C)CC(=O)Cl SBB040623 [1,1,0,0,0,0|1,0,0]=3 205 B6R0.2 CC(C)CC(C)Br SBB007950 [1,1,0,0,0,0|1,0,1]=4 206 B6R0.2 CC(C)CC(C)O SBB061337 [1,1,0,0,0,0|0,0,2]=4 207 B6R0.2 CC(C)CC(N)=O SBB028167 [1,1,0,0,0,0|1,0,0]=3 208 B6R0.2 CC(O)CC(=O)O SBB065815 [1,1,0,0,0,0|1,0,0]=3 209 B6R0.2 CC(O)CN(C)C SBB060002 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.2 CN(C)CC(=O)O SBB065779 [1,1,0,0,0,0|2,0,0]=4 211 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.3 CC(CN)C(=O)O SBB061656 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.3 CCC(=O)C(C)=O SBB061626 [1,1,0,0,0,0|0,0,1]=3 214 B6R0.3 CCC(Br)C(=O)O SBB040791 [1,1,0,0,0,0|1,0,0]=3 215 B6R0.3 CCC(C)C(C)C SBB061452 [1,1,0,0,0,0|1,0,1]=4 216 B6R0.3 CCC(N)C(N)=O SBB017505 [1,1,0,0,0,0|1,0,0]=3 217 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [1,1,0,0,0,0|1,0,0]=3 218 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [1,1,0,0,0,0|2,0,0]=4 220 B6R0.3 NC(=O)C(N)CO SBB004161 [1,1,0,0,0,0|1,1,0]=4 221 B6R0.3 NC(CO)C(=O)O SBB061655 [1,1,0,0,0,0|1,1,0]=4 222 B6R0.3 NCC(N)C(=O)O SBB060844 [1,1,0,0,0,0|2,0,0]=4 223 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [1,1,0,0,0,0|2,0,0]=4 224 B6R0.3 O=C(O)C(Br)CBr SBB068302 [1,1,0,0,0,0|2,0,0]=4 225 B6R0.3 O=C(O)C(O)CCl SBB072606 [1,1,0,0,0,0|2,0,0]=4 226 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [1,1,0,0,0,0|2,0,0]=4 227 B6R0.5 CCCC(C)(C)N SBB052122 [1,1,0,0,0,0|1,0,1]=4 228 B6R0.5 CCCS(=O)(=O)Cl SBB048026 [1,1,0,0,0,0|2,0,0]=4 229 B6R0.5 CCOS(C)(=O)=O SBB058685 [1,1,0,0,0,0|2,0,0]=4 230 B6R0.5 CS(=O)(=O)CCN SBB047603 [1,1,0,0,0,0|2,0,0]=4 231 B6R0.6 C=CCCCCBr SBB054740 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.6 C=CCCCCC SBB059882 [1,1,0,0,0,0|1,0,1]=4 233 B6R0.6 CCCCCCBr SBB059934 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.6 CCCCCCCl SBB059952 [1,1,0,0,0,0|1,0,1]=4 235 B6R0.6 CCCCCCN SBB059984 [1,1,0,0,0,0|1,0,1]=4 236 B6R0.6 CCCCCCO SBB059899 [1,1,0,0,0,0|1,0,1]=4 237 B6R0.6 CCCCCOC SBB061300 [1,1,0,0,0,0|0,1,1]=4 238 B6R0.6 CCCCNC=O SBB060026 [1,1,0,0,0,0|1,0,0]=3 239 B6R0.6 CCCCOC=O SBB060300 [1,1,0,0,0,0|1,0,0]=3 240 B6R0.6 CCCCSC#N SBB056760 [1,1,0,0,0,0|0,0,2]=4 241 B6R0.6 CCCCSCC SBB061178 [1,1,0,0,0,0|0,0,1]=3 242 B6R0.6 CCCNCCC SBB059762 [1,1,0,0,0,0|1,0,1]=4 243 B6R0.6 CCCSCCC SBB061017 [1,1,0,0,0,0|1,0,1]=4 244 B6R0.6 CCC\C=C\C=O SBB067097 [1,1,0,0,0,0|1,0,1]=4 245 B8R0.2 CCC(C)C(Br)C(=O)O SBB069132 [0,2,0,0,0,0|2,0,0]=4 246 B8R0.2 CNC(=O)C(Cl)C(C)=O SBB042489 [0,2,0,0,0,0|1,0,1]=4 247 B8R0.2 [C@H](C)(CC)[C@H](N)C(=O)O SBB037854 [0,2,0,0,0,0|2,0,0]=4 248 B8R0.2 [NH3+][C@H](C(=O)[O-])[C@H](C)OC SBB069865 [0,2,0,0,0,0|1,1,0]=4 249 B8R0.5 CCCC(C)CC(=O)O SBB061321 [0,2,0,0,0,0|2,0,0]=4 250 B8R0.5 CCOC(=O)CC(C)=O SBB040867 [0,2,0,0,0,0|0,1,1]=4 251 B8R0.19 CCC(=O)OC(C)CC SBB061103 [0,2,0,0,0,0|2,0,0]=4 252 B8R0.19 COC(=O)CC(=O)CCl SBB061676 [0,2,0,0,0,0|0,1,1]=4 253 B8R0.23 CC(=O)CC(=O)N(C)C SBB007704 [0,2,0,0,0,0|1,0,1]=4 254 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,2,0,0,0,0|2,0,0]=4 255 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,2,0,0,0,0|2,0,0]=4 256 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,2,0,0,0,0|2,0,0]=4 257 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,2,0,0,0,0|2,0,0]=4 258 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.34 CCC(C)(C)NC(C)=O SBB056853 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.34 CCC(C)(C)OC(C)=O SBB060028 [0,2,0,0,0,0|2,0,0]=4 261 B8R0.1 CCCCC(=O)OCC SBB061113 [0,2,0,0,0,0|1,0,0]=3 262 B8R0.1 CCCCS(=O)CCO SBB019077 [0,2,0,0,0,0|2,0,0]=4 263 B8R0.1 CCCNC(=O)CC#N SBB049417 [0,2,0,0,0,0|2,0,0]=4 264 B8R0.1 CCCOC(=O)CCC SBB061105 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.1 CCOC(=O)CCCBr SBB070757 [0,2,0,0,0,0|2,0,0]=4 266 B8R0.1 CCOC(=O)CCCN SBB003878 [0,2,0,0,0,0|2,0,0]=4 267 B8R0.3 COC(=O)C(C)CCCl SBB054131 [0,2,0,0,0,0|2,0,0]=4 268 B8R0.3 COC(=O)[C@@H](N)CSC SBB080950 [0,2,0,0,0,0|0,0,0]=2 269 B8R0.6 C=CCSCC(=O)OC SBB008000 [0,2,0,0,0,0|1,0,1]=4 270 B8R0.6 CCCC#CC(=O)OC SBB069575 [0,2,0,0,0,0|1,0,1]=4 271 B8R0.6 CCCCCC(=O)CC SBB060388 [0,2,0,0,0,0|1,0,0]=3 272 B8R0.6 CCCCCC(=O)NN SBB021010 [0,2,0,0,0,0|2,0,0]=4 273 B8R0.6 CCCCCC(=O)NO SBB008093 [0,2,0,0,0,0|2,0,0]=4 274 B8R0.6 CCCCCC(=O)OC SBB060591 [0,2,0,0,0,0|1,0,0]=3 275 B8R0.6 CCCCNC(=O)CCl SBB010319 [0,2,0,0,0,0|1,0,0]=3 276 B8R0.6 CCCCOC(=O)CC SBB060578 [0,2,0,0,0,0|1,0,0]=3 277 B8R0.6 CCCCOC(=O)CCl SBB060760 [0,2,0,0,0,0|1,0,0]=3 278 B8R0.6 CCCCOC(=O)CF SBB085867 [0,2,0,0,0,0|1,0,0]=3 279 B8R0.6 CCCCOC(=O)CS SBB061004 [0,2,0,0,0,0|1,0,0]=3 280 B8R0.6 CCNCCC(=O)NN SBB046550 [0,2,0,0,0,0|2,0,0]=4 281 B8R0.6 CCOCCC(=O)NN SBB079954 [0,2,0,0,0,0|1,1,0]=4 282 B8R0.6 COC(=O)CCCCBr SBB070759 [0,2,0,0,0,0|1,0,0]=3 283 B8R0.6 COCCNC(=O)CCl SBB038704 [0,2,0,0,0,0|0,1,0]=3 284 B8R0.8 CC(=O)N(C)CCC#N SBB001628 [0,2,0,0,0,0|2,0,0]=4 285 B8R0.8 CCCCC(=O)C(C)=O SBB008584 [0,2,0,0,0,0|1,0,0]=3 286 B8R0.8 CCCCC(=O)N(C)C SBB007992 [0,2,0,0,0,0|1,0,0]=3 287 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [0,2,0,0,0,0|2,0,0]=4 288 B8R0.8 CCCCC(C)C(=O)O SBB072714 [0,2,0,0,0,0|1,0,1]=4 289 B8R0.8 CCCCC(N)C(C)=O SBB014561 [0,2,0,0,0,0|1,0,0]=3 290 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [0,2,0,0,0,0|2,0,0]=4 291 B8R0.8 CCCOC(=O)C(C)Cl SBB060963 [0,2,0,0,0,0|2,0,0]=4 292 B8R0.8 NCCCC(N)C(=O)O SBB047988 [0,2,0,0,0,0|2,0,0]=4 293 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [0,2,0,0,0,0|2,0,0]=4 294 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [0,2,0,0,0,0|1,0,0]=3 295 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [0,2,0,0,0,0|2,0,0]=4 296 B8R0.9 CC(C)COC(=O)CCl SBB060938 [0,2,0,0,0,0|2,0,0]=4 297 B8R0.9 CC(C)COC(=O)CS SBB061005 [0,2,0,0,0,0|2,0,0]=4 298 B8R0.9 CCC(=O)CCC(=O)O SBB072628 [0,2,0,0,0,0|2,0,0]=4 299 B8R0.9 CCC(=O)OCC(C)C SBB060974 [0,2,0,0,0,0|2,0,0]=4 300 B8R0.9 CNC(=O)CCC(=O)O SBB007999 [0,2,0,0,0,0|2,0,0]=4 301 B8R0.9 COC(=O)CCC(=O)O SBB061270 [0,2,0,0,0,0|1,1,0]=4 302 B8R0.9 NCC(=O)CCC(=O)O SBB003880 [0,2,0,0,0,0|2,0,0]=4 303 B8R0.9 NCC(=O)CCC(=O)O SBB071696 [0,2,0,0,0,0|2,0,0]=4 304 B8R0.11 C(=O)\C(=C\CCC)CC SBB008156 [0,2,0,0,0,0|1,0,1]=4 305 B8R0.11 CCCCC(C=O)CC SBB060148 [0,2,0,0,0,0|1,0,1]=4 306 B8R0.7 C#CCCCCC(=O)O SBB008797 [0,2,0,0,0,0|2,0,0]=4 307 B8R0.7 C=C(C)CSCCCC SBB061593 [0,2,0,0,0,0|2,0,0]=4 308 B8R0.7 C=CCNCCC(N)=O SBB116743 [0,2,0,0,0,0|2,0,0]=4 309 B8R0.7 CC(=O)CCCOC=O SBB001557 [0,2,0,0,0,0|0,1,1]=4 310 B8R0.7 CC(=O)OCCCCCl SBB059334 [0,2,0,0,0,0|1,0,0]=3 311 B8R0.7 CCCCCCC(=O)Cl SBB060012 [0,2,0,0,0,0|2,0,0]=4 312 B8R0.7 CCCCCCC(=O)O SBB053587 [0,2,0,0,0,0|2,0,0]=4 313 B8R0.7 CCCCCCC(C)=O SBB060387 [0,2,0,0,0,0|1,0,0]=3 314 B8R0.7 CCCCCOC(C)=O SBB060027 [0,2,0,0,0,0|1,0,0]=3 315 B8R0.7 CCCCSCC(=O)O SBB061205 [0,2,0,0,0,0|2,0,0]=4 316 B8R0.7 CCCNCCC(N)=O SBB116773 [0,2,0,0,0,0|2,0,0]=4 317 B8R0.7 CCOCCOC(C)=O SBB061000 [0,2,0,0,0,0|0,1,0]=3 318 B8R0.7 COCCOCC(=O)O SBB008497 [0,2,0,0,0,0|1,1,0]=4 319 B8R0.7 NC(=O)CCNCCO SBB116776 [0,2,0,0,0,0|2,0,0]=4 320 B8R0.7 NCCCCCC(=O)O SBB015068 [0,2,0,0,0,0|2,0,0]=4 321 B8R0.7 O=C(O)CCCCCBr SBB065783 [0,2,0,0,0,0|2,0,0]=4 322 B8R0.7 O=C(O)CCNCCO SBB079386 [0,2,0,0,0,0|2,0,0]=4 323 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [0,2,0,0,0,0|2,0,0]=4 324 B8R0.28 CC(=O)OCCC(C)C SBB040873 [0,2,0,0,0,0|1,0,0]=3 325 B8R0.28 CC(=O)OCOC(C)=O SBB061325 [0,2,0,0,0,0|1,1,0]=4 326 B8R0.28 CC(C)=CCCC(C)O SBB008067 [0,2,0,0,0,0|2,0,0]=4 327 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,2,0,0,0,0|2,0,0]=4 328 B8R0.28 N=C(N)SCCC(=O)O SBB065969 [0,2,0,0,0,0|1,0,1]=4 329 B8R0.28 OC(=O)CCCN(C)C SBB005767 [0,2,0,0,0,0|2,0,0]=4 330 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [0,2,0,0,0,0|2,0,0]=4 331 B8R0.12 CCCC(C)(C)C(=O)O SBB007765 [0,2,0,0,0,0|2,0,0]=4 332 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,2,0,0,0,0|2,0,0]=4 333 B6R1.2 BrC1CCCC1 SBB040823 [1,0,0,1,0,0|1,0,1]=4 334 B6R1.2 CC1=NCCN1 SBB040067 [1,0,0,1,0,0|2,0,0]=4 335 B6R1.2 NC1CCCC1 SBB040467 [1,0,0,1,0,0|1,0,1]=4 336 B6R1.2 NN1CCCC1 SBB066760 [1,0,0,1,0,0|2,0,0]=4 337 B6R1.2 O=C1CCCC1 SBB040835 [1,0,0,1,0,0|0,0,0]=2 338 B6R1.2 O=C1CCCN1 SBB060296 [1,0,0,1,0,0|1,0,0]=3 339 B6R1.2 O=C1CCNN1 SBB007977 [1,0,0,1,0,0|2,0,0]=4 340 B6R1.2 O=C1CCSC1 SBB007947 [1,0,0,1,0,0|0,0,0]=2 341 B6R1.10 CC1(N)CCC1 SBB072407 [1,0,0,1,0,0|1,0,1]=4 342 B6R1.11 CC(=O)C1CC1 SBB040825 [1,0,0,1,0,0|0,0,0]=2 343 B6R1.11 CC(N)C1CC1 SBB027096 [1,0,0,1,0,0|1,0,1]=4 344 B6R1.11 N=C(N)C1CC1 SBB028203 [1,0,0,1,0,0|2,0,0]=4 345 B6R1.11 NC(=O)C1CC1 SBB008326 [1,0,0,1,0,0|1,0,0]=3 346 B6R1.11 NC(=S)C1CC1 SBB024106 [1,0,0,1,0,0|1,1,0]=4 347 B6R1.11 O=C(Cl)C1CC1 SBB061720 [1,0,0,1,0,0|1,0,0]=3 348 B6R1.11 O=C(O)C1CC1 SBB008028 [1,0,0,1,0,0|1,0,0]=3 349 B6R1.1 C1CSCCN1 SBB056209 [1,0,0,1,0,0|1,0,0]=3 350 B6R1.1 C1CSCCO1 SBB060674 [1,0,0,1,0,0|1,0,0]=3 351 B6R1.1 C1CSCSC1 SBB061220 [1,0,0,1,0,0|0,1,1]=4 352 B8R1.1 CCC1COC(=O)O1 SBB008625 [0,1,0,1,0,0|2,0,0]=4 353 B8R1.1 O=C1CCC(CCl)O1 SBB074378 [0,1,0,1,0,0|2,0,0]=4 354 B8R1.1 OC[C@@H]1CCC(=O)N1 SBB004302 [0,1,0,1,0,0|2,0,0]=4 355 B8R1.4 CC1=CC(=O)CCC1 SBB007736 [0,1,0,1,0,0|1,0,1]=4 356 B8R1.4 O=C1CCCC(=O)C1 SBB061546 [0,1,0,1,0,0|1,0,1]=4 357 B8R1.34 O=C(O)CC1CCC1 SBB050298 [0,1,0,1,0,0|2,0,0]=4 358 B8R1.40 O=C(CCl)NC1CC1 SBB016595 [0,1,0,1,0,0|2,0,0]=4 359 B8R1.2 C(=O)N1CCCCC1 SBB004316 [0,1,0,1,0,0|2,0,0]=4 360 B8R1.2 C(=O)N1CCNCC1 SBB027307 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.2 C(=O)N1CCOCC1 SBB007670 [0,1,0,1,0,0|1,1,0]=4 362 B8R1.2 O=CC1CCNCC1 SBB052337 [0,1,0,1,0,0|1,0,1]=4 363 B8R1.2 O=CC1CCOCC1 SBB052321 [0,1,0,1,0,0|0,1,1]=4 364 B8R1.2 ON=C1CCCCC1 SBB058381 [0,1,0,1,0,0|1,0,1]=4 365 B8R1.3 CC1=NNC(=O)CC1 SBB043888 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.3 CN1CCC(=O)CC1 SBB080527 [0,1,0,1,0,0|1,0,0]=3 367 B8R1.3 O=C1CCC(=O)CC1 SBB059391 [0,1,0,1,0,0|1,0,0]=3 368 B8R1.3 O=C1CCC(O)CC1 SBB056283 [0,1,0,1,0,0|1,0,0]=3 369 B8R1.5 CC1=C(C)CCCC1 SBB060472 [0,1,0,1,0,0|2,0,0]=4 370 B8R1.5 CC1CCCCC1=O SBB058517 [0,1,0,1,0,0|1,0,0]=3 371 B8R1.5 NC1CCCNC1=O SBB012739 [0,1,0,1,0,0|2,0,0]=4 372 B8R1.5 O=C1CCCCC1Cl SBB061548 [0,1,0,1,0,0|1,0,0]=3 373 B8R1.22 O=C1CCCCCC1 SBB060075 [0,1,0,1,0,0|1,0,0]=3 374 B8R1.22 O=C1CCCCCN1 SBB058658 [0,1,0,1,0,0|1,0,0]=3 375 B8R1.22 O=C1CCNCCN1 SBB056241 [0,1,0,1,0,0|1,0,0]=3 376 B8R1.38 COC(=O)C1CCC1 SBB071501 [0,1,0,1,0,0|1,0,0]=3 377 B8R1.38 NNC(=O)C1CCC1 SBB046617 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.50 CC1=C(C)C(=O)NC1 SBB055792 [0,1,0,1,0,0|2,0,0]=4 379 B8R1.50 CC1C(=O)CCC1=O SBB060744 [0,1,0,1,0,0|2,0,0]=4 380 B8R1.50 CN1CCN(C)C1=O SBB008346 [0,1,0,1,0,0|2,0,0]=4 381 B8R1.7 NC(=O)C1CCCN1 SBB004067 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.7 NC(=O)[C@@H]1CCCN1 SBB006531 [0,1,0,1,0,0|2,0,0]=4 383 B8R1.7 O=C(O)C1CC=CC1 SBB008010 [0,1,0,1,0,0|2,0,0]=4 384 B8R1.7 O=C(O)C1CCCC1 SBB065782 [0,1,0,1,0,0|2,0,0]=4 385 B8R1.7 O=C(O)C1CCCO1 SBB004298 [0,1,0,1,0,0|2,0,0]=4 386 B8R1.7 O=C(O)C1CCNC1 SBB053378 [0,1,0,1,0,0|2,0,0]=4 387 B8R1.7 O=C(O)C1CCNC1 SBB069272 [0,1,0,1,0,0|2,0,0]=4 388 B8R1.7 O=C(O)C1CCOC1 SBB053083 [0,1,0,1,0,0|1,1,0]=4 389 B8R1.7 O=C(O)[C@@H]1CSCN1 SBB015063 [0,1,0,1,0,0|1,0,0]=3 390 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [0,1,0,1,0,0|2,0,0]=4 391 B8R1.7 O=C(O)[C@H]1CCNC1 SBB065825 [0,1,0,1,0,0|2,0,0]=4 392 B8R1.72 O=S1(=O)CCNCC1 SBB010267 [0,1,0,1,0,0|2,0,0]=4 393 B8R1.72 O=S1(=O)CCNCC1 SBB056140 [0,1,0,1,0,0|2,0,0]=4 394 B8R1.23 C=C1CC(C(=O)O)C1 SBB053430 [0,1,0,1,0,0|2,0,0]=4 395 B8R1.23 O=C1CC(C(=O)O)C1 SBB053464 [0,1,0,1,0,0|2,0,0]=4 396 B8R1.78 NC1(C(=O)O)CCC1 SBB050243 [0,1,0,1,0,0|2,0,0]=4 397 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,1,0,1,0,0|2,0,0]=4 398 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,1,0,1,0,0|2,0,0]=4