0 B6R0.3 C=C(CC)C(=O)O 81925 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.3 CC(O)C(N)CO D75101 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.3 CCC(=O)C(N)=S 94003 [0,0,0,0,0,0|2,1,0]=3 6 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,0,0,0,0,0|1,1,1]=3 7 B6R0.3 CN(C)C(=O)CS AT25548 [0,0,0,0,0,0|3,1,0]=4 8 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.3 C[C@H](O)\C(N)=N\O AT25222 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,0,0,0,0,0|3,0,1]=4 16 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,0,0,0,0,0|2,0,1]=3 18 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,0,0,0,0,0|2,0,1]=3 21 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,0,0,0,0,0|2,0,1]=3 22 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,0,0,0,0,0|2,0,1]=3 23 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,0,0,0,0,0|2,0,1]=3 24 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,0,0,0,0,0|1,0,1]=2 25 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,0,0,0,0,0|1,0,1]=2 26 B5R0.1 CC(=O)CCBr D82681 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 C[S@](=O)CCO E72546 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 C\C(I)=C/CI AC6903 [1,0,0,0,0,0|3,0,0]=4 29 B5R0.1 N=C(N)CCO AT21673 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|1,0,1]=3 31 B5R0.1 NCCC(N)=O AC6190 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 NCC[P@H](=O)O S12399 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.3 CCC(=O)CCl AT22640 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.3 C\C(=C/I)CO E70219 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.3 O=C[C@@H](O)CO C15860 [1,0,0,0,0,0|0,0,2]=3 37 B5R0.3 O=C[C@@H](O)CO S10019 [1,0,0,0,0,0|0,0,2]=3 38 B5R0.3 OCC(F)CO AT19575 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,0,0,0,0,0|1,0,1]=3 40 B5R0.5 CC(=O)[C@H](C)N 91522 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.5 CC(C)C(=O)O A11457 [1,0,0,0,0,0|1,0,1]=3 42 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,0,0,0,0,0|1,0,2]=4 43 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.5 C[C@H](F)C(=O)O 36890 [1,0,0,0,0,0|1,0,1]=3 45 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,0,0,0,0,0|1,0,1]=3 47 B5R0.5 [2H]C(=O)N(C)C D99052 [1,0,0,0,0,0|3,0,0]=4 48 B5R0.5 [2H]N(C)C(C)=O D99692 [1,0,0,0,0,0|3,0,0]=4 49 B7R0.5 CC(C)C(=O)NCO 81303 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,1,0,0,0,0|1,1,1]=4 53 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,1,0,0,0,0|2,0,1]=4 54 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.10 C=C(CC)C(=O)OC 82635 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,1,0,0,0,0|2,0,1]=4 57 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,1,0,0,0,0|2,0,1]=4 59 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,1,0,0,0,0|1,0,1]=3 60 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,1,0,0,0,0|1,0,2]=4 61 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,1,0,0,0,0|1,0,1]=3 63 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,1,0,0,0,0|2,0,0]=3 64 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [0,1,0,0,0,0|0,0,3]=4 65 B7R0.13 CC(C)(CBr)C(=O)O AC8762 [0,1,0,0,0,0|2,0,1]=4 66 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,1,0,0,0,0|2,0,1]=4 67 B7R0.13 O=C(O)C(F)(F)CO AT12476 [0,1,0,0,0,0|1,0,1]=3 68 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,1,0,0,0,0|2,0,1]=4 70 B7R0.15 N#C\C(=N\O)C(N)=O 97769 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.15 NC[C@@H](CO)C(=O)O FD10273 [0,1,0,0,0,0|1,0,1]=3 72 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,0,0,0,0|2,0,0]=3 73 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,1,0,0,0,0|2,0,1]=4 75 B7R1.4 C[C@H]1COCC1=O AT13358 [0,0,0,1,0,0|2,0,1]=4 76 B7R1.4 N[C@H]1CCOC1=O S11138 [0,0,0,1,0,0|2,0,1]=4 77 B7R1.4 O=C1CCCC1=O AC2232 [0,0,0,1,0,0|2,0,0]=3 78 B7R1.18 NC(=O)C1COC1 D86258 [0,0,0,1,0,0|2,0,1]=4 79 B7R1.19 O=C(O)C1(Cl)CC1 96431 [0,0,0,1,0,0|2,0,1]=4 80 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [0,0,0,1,0,0|2,0,1]=4 81 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,0,0,0,0,1|2,0,1]=4 82 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,0,0,0,0,1|2,0,0]=3 83 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,0,0,0,0,1|1,0,1]=3 84 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,0,0,0,0,1|1,0,1]=3 85 B4R0.1 C=C(Br)C=O AT26024 [2,0,0,0,0,0|1,0,1]=4 86 B4R0.1 C=C(Br)CN 94099 [2,0,0,0,0,0|2,0,0]=4 87 B4R0.1 C=C(Br)CN AC8267 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.1 C=C(Cl)CI AT26028 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|1,0,1]=4 90 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|0,0,1]=3 91 B4R0.1 NCC(N)=O FD21645 [2,0,0,0,0,0|2,0,0]=4 92 B4R0.1 [15NH2]CC(=O)O 41444 [2,0,0,0,0,0|1,0,0]=3 93 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 94 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|2,0,0]=4 95 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.2 O=C\C=N/O F18478 [2,0,0,0,0,0|1,0,0]=3 97 B4R0.2 O=C\C=N\O F18186 [2,0,0,0,0,0|1,0,0]=3 98 B6R0.1 CCNC(=O)OC C16084 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.1 C\C(=C\CO)CO C92111 [1,1,0,0,0,0|1,0,0]=3 100 B6R0.1 O=C(CCCl)NO AC8818 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.2 C\C(I)=C\C(=O)O W11497 [1,1,0,0,0,0|1,0,1]=4 102 B6R0.4 C=C\C=C/C(=O)O C74528 [1,1,0,0,0,0|1,0,1]=4 103 B6R0.4 C=C\C=C\C(=O)O 35918 [1,1,0,0,0,0|1,0,1]=4 104 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|1,0,1]=4 105 B6R0.4 COCOC(C)=O D72003 [1,1,0,0,0,0|2,0,0]=4 106 B6R0.4 NC(=O)CCCO AT20755 [1,1,0,0,0,0|1,0,1]=4 107 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|1,0,1]=4 108 B6R0.4 NOCCC(=O)O AT14539 [1,1,0,0,0,0|0,0,1]=3 109 B6R0.7 [2H]C(C)(C)C(=O)O D98193 [1,1,0,0,0,0|1,0,1]=4 110 B6R0.7 [2H]C([2H])(C)C(=O)O D99197 [1,1,0,0,0,0|1,0,1]=4 111 B6R0.7 [2H]C([2H])(O)C(=O)O D98859 [1,1,0,0,0,0|1,0,1]=4 112 B6R0.7 [2H][C@@](C)(N)C(=O)O D98250 [1,1,0,0,0,0|1,0,1]=4 113 B8R0.19 COC(=O)CC(=O)CBr S11869 [0,1,0,0,0,1|1,0,0]=3 114 B8R0.19 COC(=O)\C=C(/N)CF AC7444 [0,1,0,0,0,1|2,0,0]=4 115 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,1,0,0,0,1|1,0,1]=4 116 B8R0.3 C=C(CC)C(=O)OCC 97591 [0,2,0,0,0,0|2,0,0]=4 117 B8R0.3 C=C(CCl)C(=O)OCC T70430 [0,2,0,0,0,0|2,0,0]=4 118 B8R0.3 CCOC(=O)[C@@H](C)CO AB7220 [0,2,0,0,0,0|1,0,1]=4 119 B8R0.3 COC[C@H](O)C(=O)OC AT24811 [0,2,0,0,0,0|0,0,2]=4 120 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [0,2,0,0,0,0|1,0,1]=4 121 B8R0.12 COCC(F)(F)C(=O)O AT25474 [0,2,0,0,0,0|1,0,1]=4 122 B8R0.12 COC[C@](C)(N)C(=O)O AT12803 [0,2,0,0,0,0|1,0,1]=4 123 B8R0.15 CN[C@@H](COC)C(=O)O AT12797 [0,2,0,0,0,0|1,0,1]=4 124 B8R0.13 COC(=O)[C@@](C)(N)CO AT18244 [0,2,0,0,0,0|1,0,1]=4 125 B8R0.27 O=C(O)C(=O)C(F)(F)F AC7769 [0,2,0,0,0,0|1,0,0]=3 126 B6R1.2 O=C1CCON1 A11072 [1,0,0,1,0,0|1,0,1]=4 127 B6R1.2 OC1=CON=C1 AT21052 [1,0,0,1,0,0|2,0,0]=4 128 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [1,0,0,1,0,0|0,0,1]=3 129 B8R1.1 CC1=CC(CO)=CO1 AT17479 [0,0,0,1,0,1|2,0,0]=4 130 B8R1.1 NC1=NC(CO)=NO1 F30847 [0,0,0,1,0,1|2,0,0]=4 131 B8R1.1 OCC1=COC(Cl)=N1 P10563 [0,0,0,1,0,1|2,0,0]=4 132 B8R1.1 OCC1=NNC(O)=C1 C90528 [0,0,0,1,0,1|2,0,0]=4 133 B8R1.4 O=C1CSCC(=O)N1 AT12015 [0,0,0,1,0,1|1,1,0]=4 134 B8R1.18 CC1CC(=O)OC1O S10278 [0,0,0,1,0,1|1,0,1]=4 135 B8R1.18 C[C@@H]1NC(=O)NC1=O A12693 [0,0,0,1,0,1|2,0,0]=4 136 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,0,0,1,0,1|2,0,0]=4 137 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,0,0,1,0,1|2,0,0]=4 138 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,0,0,1,0,1|1,0,0]=3 139 B8R1.18 C[C@@H]1SC(=O)NC1=O D73569 [0,0,0,1,0,1|1,1,0]=4 140 B8R1.18 N[C@H]1CC(=O)NC1=O AT18952 [0,0,0,1,0,1|2,0,0]=4 141 B8R1.18 N[C@H]1CC(=O)NC1=O AT18959 [0,0,0,1,0,1|2,0,0]=4 142 B8R1.18 N[C@H]1CC(=O)NC1=O AT18960 [0,0,0,1,0,1|2,0,0]=4 143 B8R1.18 N[C@H]1SC(=O)NC1=O W10077 [0,0,0,1,0,1|1,1,0]=4 144 B8R1.34 CC(=O)C=C1COC1 CS1989 [0,0,0,1,0,1|2,0,0]=4 145 B8R1.5 O=C1NCCNC1=O AT12017 [0,1,0,1,0,0|2,0,0]=4 146 B8R1.5 O=C1OCCC=C1Br AC2797 [0,1,0,1,0,0|2,0,0]=4 147 B8R1.78 NC1(C(=O)O)COC1 AT13394 [0,1,0,1,0,0|1,0,1]=4 148 B8R1.11 CC1=CON=C1CO 95084 [0,1,0,1,0,0|2,0,0]=4 149 B8R1.11 CC1=NON=C1CO D74169 [0,1,0,1,0,0|2,0,0]=4 150 B8R1.25 NC1=C(O)C(=O)C1=O AT20480 [0,1,0,1,0,0|1,0,1]=4 151 B8R1.50 O=C1CCC(O)=C1F P19516 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.50 O=C1OCC(O)=C1Br D75457 [0,1,0,1,0,0|1,0,1]=4 153 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,0,0,0,0,2|2,0,0]=4 154 B8R0.9 NCC(=O)NCC(N)=O AC8959 [0,0,0,0,0,2|2,0,0]=4 155 B8R0.9 NNC(=O)NCC(=O)O E70069 [0,0,0,0,0,2|2,0,0]=4 156 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,0,0,0,0,2|1,0,0]=3