0 B6R0.3 C=C(CC)C(=O)O 81925 [0,0,0,0,0,0|0,0,2]=2 1 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,0,0,0,0,0|1,0,3]=4 3 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.3 CCC(=O)C(N)=S 94003 [0,0,0,0,0,0|2,1,1]=4 8 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,0,0,0,0,0|1,0,2]=3 9 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,0,0,0,0,0|1,0,2]=3 10 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,0,0,0,0,0|2,0,2]=4 14 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,0,0,0,0,0|2,0,2]=4 15 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,0,0,0,0,0|2,0,2]=4 16 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,0,0,0,0,0|2,0,2]=4 19 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,0,0,0,0,0|2,0,2]=4 20 B5R0.1 CC#CC(C)=O AC8567 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.1 CNCC(C)=O 72642 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 CONC(C)=O AT24901 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 CONC(N)=O AT24902 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 C\C=C/B(O)O D78549 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.1 C\C=C/C(C)C T72834 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|1,0,2]=4 28 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.3 CC[C@H](C)CO 88660 [1,0,0,0,0,0|0,0,3]=4 30 B5R0.3 CN(C=O)C=O A11155 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.3 C\C(=C/I)CO E70219 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,0,0,0,0,0|0,0,1]=2 33 B5R0.5 CC(=O)[C@H](C)N 91522 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.5 CC(C)C(=O)O A11457 [1,0,0,0,0,0|0,0,1]=2 35 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,0,0,0,0,0|1,0,2]=4 36 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,0,0,0,0,0|0,0,2]=3 37 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,0,0,0,0,0|1,0,2]=4 38 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.5 C[C@H](F)C(=O)O 36890 [1,0,0,0,0,0|1,0,1]=3 40 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,0,0,0,0,0|1,0,1]=3 42 B5R0.5 [2H]C(=O)N(C)C D99052 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.5 [2H]N(C)C(C)=O D99692 [1,0,0,0,0,0|3,0,0]=4 44 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,1,0,0,0,0|1,0,2]=4 45 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,1,0,0,0,0|1,0,2]=4 47 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,1,0,0,0,0|1,0,2]=4 48 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,1,0,0,0,0|1,0,2]=4 49 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,1,0,0,0,0|1,0,2]=4 50 B7R0.10 C=C(CC)C(=O)OC 82635 [0,1,0,0,0,0|0,0,2]=3 51 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,1,0,0,0,0|1,0,1]=3 52 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,1,0,0,0,0|2,0,1]=4 53 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,1,0,0,0,0|1,0,1]=3 54 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,1,0,0,0,0|1,0,0]=2 55 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,1,0,0,0,0|2,0,1]=4 57 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,1,0,0,0,0|1,0,2]=4 58 B7R0.13 C=C[C@](C)(O)C(=O)O AT23392 [0,1,0,0,0,0|0,0,2]=3 59 B7R0.13 CC(C)(CBr)C(=O)O AC8762 [0,1,0,0,0,0|1,0,2]=4 60 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,1,0,0,0,0|0,0,2]=3 61 B7R0.13 COC(C)(C)C(C)=O S10204 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [0,1,0,0,0,0|1,0,2]=4 63 B7R0.14 C\C=C(/C)C(C)(C)C D92448 [0,1,0,0,0,0|2,0,1]=4 64 B7R0.15 CCC(CC)C(N)=O AC2944 [0,1,0,0,0,0|1,0,2]=4 65 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,1,0,0,0,0|0,0,2]=3 66 B7R0.15 COC(OC)C(=O)O AT19758 [0,1,0,0,0,0|1,0,1]=3 67 B7R0.15 NC[C@@H](CO)C(=O)O FD10273 [0,1,0,0,0,0|1,0,2]=4 68 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,0,0|1,0,1]=3 69 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,0,0,0,0|2,0,1]=4 70 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,0,0|1,0,0]=2 71 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,1,0,0,0,0|1,0,2]=4 72 B7R0.16 [2H]C([2H])=C([2H])C(N)=O D98848 [0,1,0,0,0,0|3,0,0]=4 73 B7R1.4 CC1=C(Br)OC=C1 F53471 [0,0,0,1,0,0|1,0,1]=3 74 B7R1.4 CC1=C(I)NN=C1 72687 [0,0,0,1,0,0|3,0,0]=4 75 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,0,0,1,0,0|3,0,0]=4 76 B7R1.4 CC1=C(N)NN=C1 P11216 [0,0,0,1,0,0|3,0,0]=4 77 B7R1.4 CC1=CNN=C1I 72684 [0,0,0,1,0,0|3,0,0]=4 78 B7R1.4 CN1C=NNC1=O AT21258 [0,0,0,1,0,0|3,0,0]=4 79 B7R1.4 C[C@H]1CCNC1=O C74322 [0,0,0,1,0,0|1,0,2]=4 80 B7R1.4 N[C@H]1CCOC1=O S11138 [0,0,0,1,0,0|1,0,2]=4 81 B7R1.4 O=C1CCCC1=O AC2232 [0,0,0,1,0,0|2,0,1]=4 82 B7R1.19 O=C(O)C1(Cl)CC1 96431 [0,0,0,1,0,0|1,0,2]=4 83 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [0,0,0,1,0,0|1,0,2]=4 84 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,0,0,0,0,1|0,0,1]=2 85 B4R0.1 C=C(Br)C=O AT26024 [2,0,0,0,0,0|1,0,0]=3 86 B4R0.1 C=C=C(C)C T72680 [2,0,0,0,0,0|1,0,1]=4 87 B4R0.1 C=C[N+](=O)[O-] AT20025 [2,0,0,0,0,0|1,0,1]=4 88 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|1,0,1]=4 89 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|0,0,1]=3 90 B4R0.1 [15NH2]CC(=O)O 41444 [2,0,0,0,0,0|1,0,1]=4 91 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 92 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|2,0,0]=4 93 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|1,0,1]=4 94 B4R0.2 O=C\C=N/O F18478 [2,0,0,0,0,0|2,0,0]=4 95 B4R0.2 O=C\C=N\O F18186 [2,0,0,0,0,0|2,0,0]=4 96 B6R0.1 C=CCC(=O)NO C91025 [1,1,0,0,0,0|0,0,2]=4 97 B6R0.1 CCNC(=O)OC C16084 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.1 COCC(=O)OC F53343 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.2 C\C(I)=C\C(=O)O W11497 [1,1,0,0,0,0|0,0,0]=2 100 B6R0.4 C=C\C=C/C(=O)O C74528 [1,1,0,0,0,0|0,0,1]=3 101 B6R0.4 C=C\C=C\C(=O)O 35918 [1,1,0,0,0,0|0,0,1]=3 102 B6R0.4 CC#CCC(=O)O AT21835 [1,1,0,0,0,0|0,0,2]=4 103 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|0,0,2]=4 104 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|0,0,2]=4 105 B6R0.7 [2H]C(C)(C)C(=O)O D98193 [1,1,0,0,0,0|0,0,1]=3 106 B6R0.7 [2H]C([2H])(C)C(=O)O D99197 [1,1,0,0,0,0|1,0,1]=4 107 B6R0.7 [2H][C@@](C)(N)C(=O)O D98250 [1,1,0,0,0,0|1,0,1]=4 108 B8R0.2 C=C[C@@H](C)[C@H](N)C(=O)O C90327 [0,1,0,0,0,1|0,0,2]=4 109 B8R0.2 CC[C@@H](C)[C@H](Br)C(=O)O 60005 [0,1,0,0,0,1|0,0,2]=4 110 B8R0.2 CC[C@H](C)[C@H](Cl)C(=O)O T70778 [0,1,0,0,0,1|0,0,2]=4 111 B8R0.16 COC(=CC(C)=O)OC A50819 [0,1,0,0,0,1|2,0,0]=4 112 B8R0.3 C=C(CC)C(=O)OCC 97591 [0,2,0,0,0,0|0,0,2]=4 113 B8R0.3 CCOC(=O)[C@H](C)NC D87311 [0,2,0,0,0,0|1,0,1]=4 114 B8R0.3 CCOC(=O)[C@H](C)OC 90999 [0,2,0,0,0,0|1,0,1]=4 115 B8R0.3 CCOC(=O)\C(Cl)=N\C AC2255 [0,2,0,0,0,0|2,0,0]=4 116 B8R0.3 COC(=O)[C@H](C)NC=O FD21108 [0,2,0,0,0,0|1,0,1]=4 117 B8R0.12 C=CC[C@](C)(N)C(=O)O F12085 [0,2,0,0,0,0|0,0,2]=4 118 B8R0.12 CC(C)(CCF)C(=O)O AT15946 [0,2,0,0,0,0|0,0,2]=4 119 B8R0.12 CC(C)(CCN)C(=O)O 30051 [0,2,0,0,0,0|0,0,2]=4 120 B8R0.12 CC(C)(CCN)C(=O)O 74008 [0,2,0,0,0,0|0,0,2]=4 121 B8R0.12 CCC[C@](C)(N)C(=O)O AT19771 [0,2,0,0,0,0|0,0,2]=4 122 B8R0.12 CCC[C@](C)(N)C(=O)O D78558 [0,2,0,0,0,0|0,0,2]=4 123 B8R0.12 CCNC(C)(C)C(=O)O AT23404 [0,2,0,0,0,0|0,0,2]=4 124 B8R0.12 COC[C@](C)(N)C(=O)O AT12803 [0,2,0,0,0,0|0,0,2]=4 125 B8R0.12 CSCC(C)(C)C(=O)O W18315 [0,2,0,0,0,0|0,0,2]=4 126 B8R0.15 CCC[C@H](NC)C(=O)O AT16735 [0,2,0,0,0,0|0,0,2]=4 127 B8R0.15 CCC[C@H](NC)C(=O)O C15224 [0,2,0,0,0,0|0,0,2]=4 128 B8R0.15 CCC[C@H](OC)C(=O)O AC8429 [0,2,0,0,0,0|0,0,2]=4 129 B8R0.15 CCO[C@@H](CC)C(=O)O AC6373 [0,2,0,0,0,0|0,0,2]=4 130 B8R0.15 CN[C@@H](COC)C(=O)O AT12797 [0,2,0,0,0,0|0,0,2]=4 131 B8R0.37 CC(C)[C@](C)(N)C(=O)O F12276 [0,2,0,0,0,0|0,0,2]=4 132 B8R0.37 CN(C)C(C)(C)C(=O)O D75124 [0,2,0,0,0,0|1,0,1]=4 133 B8R0.18 CO[C@H](C(=O)O)C(C)C 96143 [0,2,0,0,0,0|0,0,2]=4 134 B8R0.18 CO[C@H](C(=O)O)C(C)C AC6556 [0,2,0,0,0,0|0,0,2]=4 135 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [0,0,0,1,0,1|0,0,2]=4 137 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [0,0,0,1,0,1|0,0,2]=4 138 B8R1.1 CN[C@@H]1COC(=O)C1 P12585 [0,0,0,1,0,1|1,0,1]=4 139 B8R1.18 CC1=C(C)OC(=O)N1 AT18454 [0,0,0,1,0,1|0,0,0]=2 140 B8R1.18 CC1=C(C)OC(Br)=N1 AT18457 [0,0,0,1,0,1|1,0,0]=3 141 B8R1.18 CC1=C(C)OC(S)=N1 AT18536 [0,0,0,1,0,1|0,1,0]=3 142 B8R1.18 CC1=C(C)SC(Br)=C1 95200 [0,0,0,1,0,1|1,1,0]=4 143 B8R1.18 CC1=CC(=O)NN1C AT14000 [0,0,0,1,0,1|2,0,0]=4 144 B8R1.18 CC1CC(=O)OC1C AC8330 [0,0,0,1,0,1|0,0,2]=4 145 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,0,0,1,0,1|1,0,1]=4 146 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,0,0,1,0,1|1,0,1]=4 147 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,0,0,1,0,1|1,0,1]=4 148 B8R1.31 C[C@H]1NC[C@@H]1C(=O)O P18148 [0,0,0,1,0,1|1,0,1]=4 149 B8R1.34 CC(=O)C=C1CCC1 F20871 [0,0,0,1,0,1|1,0,1]=4 150 B8R1.43 CCC1CC1C(=O)O AT12378 [0,0,0,1,0,1|0,0,2]=4 151 B8R1.5 CC1=CC=NNC1=O 20227 [0,1,0,1,0,0|1,0,1]=4 152 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,1,0,0|0,0,2]=4 153 B8R1.5 O=C1CCCC=C1I 62778 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.5 O=C1OCCC=C1Br AC2797 [0,1,0,1,0,0|1,0,0]=3 155 B8R1.7 CC(=O)C1=NCCC1 H10253 [0,1,0,1,0,0|1,0,1]=4 156 B8R1.7 O=C(O)[C@@H]1C=CCN1 F10849 [0,1,0,1,0,0|0,0,2]=4 157 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [0,1,0,1,0,0|0,0,2]=4 158 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [0,1,0,1,0,0|0,0,2]=4 159 B8R1.7 O=C(O)[C@@H]1CCNO1 AT14856 [0,1,0,1,0,0|1,0,1]=4 160 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,1,0,1,0,0|0,0,2]=4 161 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,1,0,1,0,0|0,0,2]=4 162 B8R1.30 C=C1C[C@]1(N)C(=O)O C12297 [0,1,0,1,0,0|0,0,2]=4 163 B8R1.78 CC1(C(=O)O)CNC1 A50764 [0,1,0,1,0,0|0,0,2]=4 164 B8R1.11 CC1=C(CCl)C=NO1 AC2811 [0,1,0,1,0,0|2,0,0]=4 165 B8R1.11 CC1=C(CN)C=CO1 AT17524 [0,1,0,1,0,0|1,0,1]=4 166 B8R1.11 CC1=C(CN)C=CO1 AT17541 [0,1,0,1,0,0|1,0,1]=4 167 B8R1.11 CC1=C(CN)C=NO1 72465 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.11 CC1=C(CN)C=NO1 W10068 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.11 CC1=C(CN)OC=C1 AT17196 [0,1,0,1,0,0|1,0,1]=4 170 B8R1.11 CC1=C(CO)ON=C1 A51017 [0,1,0,1,0,0|1,0,1]=4 171 B8R1.11 CC1=CON=C1CO 95084 [0,1,0,1,0,0|2,0,0]=4 172 B8R1.11 CCC1=C(N)ON=C1 AT19811 [0,1,0,1,0,0|2,0,0]=4 173 B8R1.11 COC1=C(C)C=CS1 91670 [0,1,0,1,0,0|0,1,1]=4 174 B8R1.25 NC1=C(O)C(=O)C1=O AT20480 [0,1,0,1,0,0|2,0,0]=4 175 B8R1.38 COC(=O)[C@@H]1CCN1 P19136 [0,1,0,1,0,0|1,0,1]=4 176 B8R1.50 CC1=C(C)C(O)=NO1 AT21054 [0,1,0,1,0,0|0,0,1]=3 177 B8R1.50 CC1=C(Cl)C(N)=NO1 AT19795 [0,1,0,1,0,0|2,0,0]=4 178 B8R1.50 CC1=NOC(C)=C1Cl D76793 [0,1,0,1,0,0|2,0,0]=4 179 B8R1.50 CC1=NOC(N)=C1I AT19824 [0,1,0,1,0,0|2,0,0]=4 180 B8R1.50 CN1CC[C@H](O)C1=O AT18763 [0,1,0,1,0,0|1,0,1]=4 181 B8R1.50 O=C1CCC(Br)=C1I 97935 [0,1,0,1,0,0|2,0,0]=4 182 B8R1.50 O=C1CCC(O)=C1F P19516 [0,1,0,1,0,0|2,0,0]=4 183 B8R1.50 O=C1OCC(O)=C1Br D75457 [0,1,0,1,0,0|1,0,0]=3 184 B8R1.63 C=CC1(C(=O)O)CC1 AT12374 [0,1,0,1,0,0|0,0,2]=4 185 B8R1.63 NCC1(C(=O)O)CC1 AT13932 [0,1,0,1,0,0|0,0,2]=4 186 B8R1.63 NCC1(C(=O)O)CC1 C14697 [0,1,0,1,0,0|0,0,2]=4 187 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,0,0,0,0,2|2,0,0]=4