0 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.5 CC(=O)[C@H](C)N 91522 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.5 CC(C)C(=O)O A11457 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 CC(C)S(=O)[O-] AT25017 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(C)[C@H](C)Br AT23713 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.5 CC(C)[C@H](C)N A12293 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.5 CC(C)[S@](=O)[O-] C11403 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.5 CC(N)C(C)N AT12970 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.5 C[C@H](F)C(=O)O 36890 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 C[C@H](O)C(=N)N F21307 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [0,0,0,0,0,0|1,0,3]=4 14 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.5 [2H]C(=O)N(C)C D99052 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.5 [2H]C(Cl)=C(Cl)Cl D98140 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.5 [2H]C([2H])=C(Cl)Cl D99198 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.5 [2H]C([2H])=C([2H])Br D98575 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.5 [2H]C([2H])=C([2H])Cl D98004 [0,0,0,0,0,0|4,0,0]=4 21 B5R0.5 [2H]N(C)C(C)=O D99692 [0,0,0,0,0,0|2,0,0]=2 22 B5R0.5 [2H]\C(Cl)=C(\[2H])Cl D97899 [0,0,0,0,0,0|4,0,0]=4 23 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C=C[N+](=O)[O-] AT20025 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 [2H]N([2H])C=O D99055 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|1,1,0]=3 40 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,0,0,0,0|1,1,1]=4 41 B6R0.3 CN(C)C(=O)CS AT25548 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.7 CC(=O)C(C)(F)F AT12473 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.7 [2H]C(C)(C)C(=O)O D98193 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.7 [2H]C([2H])(C)C(=O)O D99197 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.7 [2H][C@@](C)(N)C(=O)O D98250 [0,1,0,0,0,0|2,0,1]=4 61 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,0,0,1,0,0|1,0,2]=4 62 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,0,0,1,0,0|1,0,2]=4 63 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,0,0,0,1|2,0,0]=3 64 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,0,1|2,0,0]=3 65 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 66 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 67 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|0,0,1]=3 68 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|0,0,1]=3 69 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|0,0,1]=3 70 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|0,0,1]=3 71 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,1]=4 72 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 73 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|0,0,1]=3 74 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 75 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 76 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|1,0,1]=4 77 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|1,0,1]=4 78 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|1,0,1]=4 79 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.1 C=C(C)CCC D91296 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.1 C=CCC(=C)C T72918 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.1 CC#CC(C)=O AC8567 [1,1,0,0,0,0|0,0,1]=3 84 B5R0.1 CC(=O)CCBr D82681 [1,1,0,0,0,0|0,0,1]=3 85 B5R0.1 CNCC(C)=O 72642 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.1 CONC(C)=O AT24901 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.1 CONC(N)=O AT24902 [1,1,0,0,0,0|2,0,0]=4 88 B5R0.1 C[S@](=O)CCN AT24516 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.1 C[S@](=O)CCN AT24517 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.1 C[S@](=O)CCO E72546 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.1 C\C(I)=C/CI AC6903 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.1 C\C=C/C(C)C T72834 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.1 NCCC(=O)O T70551 [1,1,0,0,0,0|1,0,1]=4 95 B5R0.1 NCCC(N)=O AC6190 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.1 [2H]C(=O)OCC D98566 [1,1,0,0,0,0|1,0,1]=4 97 B5R0.3 C=C(CC)CBr C77504 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.3 C=C(CC)CC D90428 [1,1,0,0,0,0|1,0,1]=4 99 B5R0.3 C=C(SC)SC T70983 [1,1,0,0,0,0|2,0,0]=4 100 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|0,0,1]=3 101 B5R0.3 CN(C=O)C=O A11155 [1,1,0,0,0,0|1,0,0]=3 102 B5R0.3 CNC(=O)NN A50867 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.3 COC(=N)CCl H10399 [1,1,0,0,0,0|2,0,0]=4 104 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|0,0,2]=4 106 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|0,0,2]=4 107 B5R0.4 [2H]C([2H])(C)C=O D98006 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.2 C=C(C#N)OC(C)=O T70740 [0,1,0,0,0,1|1,0,1]=4 109 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,1,0,0,0,1|1,0,1]=4 110 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,1,0,0,0,1|0,0,2]=4 111 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,0,0,0,1|1,0,1]=4 112 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,1,0,0,0,1|2,0,0]=4 113 B7R0.2 COC(=O)CN(C)C F21349 [0,1,0,0,0,1|2,0,0]=4 114 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,0,0,0,1|1,0,1]=4 115 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,1,0,0,0,1|2,0,0]=4 116 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,1,0,0,0,1|1,0,1]=4 117 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,0,1|2,0,0]=4 118 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,0,0,0,1|1,0,1]=4 119 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,0,1|2,0,0]=4 120 B7R0.5 CC(=O)N(C)CC#N D84377 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.5 CC(C)C(=O)NCO 81303 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.5 CN(C)C(=O)CCCl F53638 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.5 CN(C)C(=O)CCN P17578 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.5 CN(C)C(=O)OCCl C77477 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.5 [C-]#[N+]CC(=O)N(C)C AC8445 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|0,0,1]=3 132 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,2,0,0,0,0|1,0,1]=4 135 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,2,0,0,0,0|0,0,2]=4 136 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,2,0,0,0,0|1,0,0]=3 138 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,2,0,0,0,0|0,0,1]=3 139 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,2,0,0,0,0|0,0,2]=4 140 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.13 COC(C)(C)C(C)=O S10204 [0,2,0,0,0,0|0,0,2]=4 142 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,0,0,1,0,1|2,0,0]=4 144 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,1,0,1|2,0,0]=4 145 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,1|1,0,1]=4 146 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,1|1,0,1]=4 147 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,1,0,1|1,0,1]=4 148 B7R1.2 O=C1C=C(O)CN1 F14818 [0,0,0,1,0,1|1,0,1]=4 149 B7R1.2 O=C1CCC(=S)N1 N13285 [0,0,0,1,0,1|0,1,0]=3 150 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,1,0,1|1,0,1]=4 151 B7R1.2 O=C1CNC(=O)S1 C15052 [0,0,0,1,0,1|1,0,0]=3 152 B7R1.2 O=C1NC(=S)CS1 D74680 [0,0,0,1,0,1|1,1,0]=4 153 B7R1.2 S=C1CCC(=S)N1 N13284 [0,0,0,1,0,1|0,2,0]=4 154 B7R1.20 CC(=O)CC1CC1 N12620 [0,0,0,1,0,1|1,0,1]=4 155 B7R1.4 CC1=C(C)CNC1 AT22666 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,0,2]=4 159 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|0,0,0]=2 161 B7R1.8 N#C[C@H]1CCC1=O 98576 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.19 CC(=O)C1(F)CC1 W10354 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,1]=4 165 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,0,0,0,0,2|1,0,1]=4 166 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,0,2|1,0,0]=3 167 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,2|1,1,0]=4