0 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC#CC(C)=O AC8567 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CC(=O)CCBr D82681 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CONC(C)=O AT24901 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 CONC(N)=O AT24902 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 C\C(I)=C/CI AC6903 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 C\C=C/B(O)O D78549 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.1 N#CCC(=O)Cl 79959 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.1 NCCC(=O)O T70551 [0,0,0,0,0,0|1,0,2]=3 13 B5R0.1 NCCC(N)=O AC6190 [0,0,0,0,0,0|2,0,2]=4 14 B5R0.1 NCC[P@H](=O)O S12399 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.1 [2H]C(=O)OCC D98566 [0,0,0,0,0,0|2,0,1]=3 16 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C=C[N+](=O)[O-] AT20025 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|0,0,1]=2 21 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.1 C=CCC(=O)NO C91025 [0,1,0,0,0,0|0,0,2]=3 30 B6R0.1 CCNC(=O)OC C16084 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.1 COCC(=O)CCl D85993 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 COCC(=O)OC F53343 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.1 CONC(=O)CCl AT14830 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.1 O=C(CCCl)NO AC8818 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|0,0,0]=1 38 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|0,0,1]=2 39 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,1,0,0,0,0|0,0,2]=3 40 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,1,0,0,0,0|0,0,2]=3 41 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|1,1,1]=4 44 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,0,0,0,0|0,0,2]=3 45 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,0,0,0,0|1,0,2]=4 46 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|0,0,0]=1 49 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,1,0,0,0,0|1,0,2]=4 53 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,1,0,0,0,0|1,0,2]=4 56 B6R0.4 C=C\C=C/C(=O)O C74528 [0,1,0,0,0,0|0,0,1]=2 57 B6R0.4 C=C\C=C\C(=O)O 35918 [0,1,0,0,0,0|0,0,1]=2 58 B6R0.4 CC#CCC(=O)O AT21835 [0,1,0,0,0,0|0,0,2]=3 59 B6R0.4 CCNCC(=O)O T72729 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.4 CCONC(C)=O AT24904 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.4 CNCCC(N)=O C78256 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.4 COCOC(C)=O D72003 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.4 NC(=O)CCCO AT20755 [0,1,0,0,0,0|1,0,2]=4 64 B6R0.4 NCCCC(=O)O T70552 [0,1,0,0,0,0|0,0,2]=3 65 B6R0.4 NCCCC(N)=O AC5898 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.4 NOCCC(=O)O AT14539 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.4 O=C(Cl)OCCF AT25498 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.5 CCOS(=O)(=O)O 44479 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.5 CCO[P@@](C)(=O)O 88048 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.5 C\C=C\[B-](F)(F)F 79498 [0,1,0,0,0,0|3,0,0]=4 71 B6R1.2 BrC1=CC=NS1 AT21099 [0,0,0,1,0,0|2,1,0]=4 72 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.2 CC1=NC=CO1 O10838 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|3,0,0]=4 75 B6R1.2 ClC1=NC=CO1 F20650 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 ClC1=NSC=C1 F19768 [0,0,0,1,0,0|3,0,0]=4 77 B6R1.2 NC1=CC=CS1 44128 [0,0,0,1,0,0|1,1,1]=4 78 B6R1.2 NC1=CC=CS1 F10359 [0,0,0,1,0,0|1,1,1]=4 79 B6R1.2 NC1=CC=NS1 W16800 [0,0,0,1,0,0|2,1,0]=4 80 B6R1.2 O=C1CCON1 A11072 [0,0,0,1,0,0|3,0,0]=4 81 B6R1.2 O=C1CNCN1 C15062 [0,0,0,1,0,0|2,0,1]=4 82 B6R1.2 OC1=CON=C1 AT21052 [0,0,0,1,0,0|3,0,0]=4 83 B6R1.2 OC1=NN=CS1 AT18843 [0,0,0,1,0,0|3,0,0]=4 84 B6R1.2 SC1=NC=CO1 AT18533 [0,0,0,1,0,0|1,1,1]=4 85 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|1,0,2]=4 86 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,0,0,1,0,0|1,0,1]=3 87 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|0,0,0]=2 90 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|0,0,1]=3 91 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|0,0,1]=3 92 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|0,0,1]=3 93 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 94 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|0,0,1]=3 95 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 96 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 97 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|1,0,1]=4 98 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|1,0,0]=3 99 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|1,0,1]=4 100 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 101 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.3 CNC(=O)NN A50867 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|2,0,0]=4 104 B5R0.4 COS(=O)(=O)O 44493 [1,1,0,0,0,0|2,0,0]=4 105 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,0,1]=3 106 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|1,0,1]=4 107 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,0,2]=4 109 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|0,0,1]=3 111 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|0,0,1]=3 113 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|2,0,0]=4 114 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|2,0,0]=4 115 B5R0.2 CO\C=C\C#N F16426 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,1]=4 117 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|0,0,0]=2 119 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|1,0,1]=4 121 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,2,0,0,0,0|0,0,2]=4 122 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,2,0,0,0,0|0,0,2]=4 125 B7R0.3 CNOCC(=O)OC AT14517 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.3 COC(=O)CCCN 32601 [0,2,0,0,0,0|0,0,2]=4 127 B7R0.3 COC(=O)NCCN AT13709 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.3 COC(=O)\C=C\C=O D90666 [0,2,0,0,0,0|0,0,1]=3 129 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|0,0,0]=2 130 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,2,0,0,0,0|0,0,2]=4 133 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,2,0,0,0,0|0,0,2]=4 134 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,2,0,0,0,0|0,0,2]=4 135 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,2,0,0,0,0|1,0,0]=3 137 B7R0.7 CCSC(=O)OCI C77591 [0,2,0,0,0,0|1,0,1]=4 138 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|0,0,1]=3 139 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,2,0,0,0,0|1,0,0]=3 143 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,2,0,0,0,0|1,0,0]=3 144 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,2,0,0,0,0|0,0,2]=4 145 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,2,0,0,0,0|0,0,1]=3 146 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,1]=4 147 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|0,0,0]=2 148 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,2,0,0,0,0|0,0,2]=4 149 B7R0.16 [2H]C([2H])=C([2H])C(N)=O D98848 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.13 C=C[C@](C)(O)C(=O)O AT23392 [0,2,0,0,0,0|0,0,2]=4 151 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,2,0,0,0,0|0,0,2]=4 152 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [0,2,0,0,0,0|0,0,2]=4 153 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,2,0,0,0,0|0,0,2]=4 154 B7R0.15 COC(OC)C(=O)O AT19758 [0,2,0,0,0,0|1,0,1]=4 155 B7R0.4 C#CCNCC(=O)O AT20711 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.4 C#CCOCC(=O)O AT18966 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.4 C#CCSCC(=O)O AT18970 [0,2,0,0,0,0|1,0,1]=4 158 B7R0.4 C=C(C)CC\C=C\C T72820 [0,2,0,0,0,0|2,0,0]=4 159 B7R0.4 C=CCOCC(=O)O D77063 [0,2,0,0,0,0|0,0,2]=4 160 B7R0.4 CC\C=C/CC(=O)O F18341 [0,2,0,0,0,0|0,0,0]=2 161 B7R0.4 COC\C=C\C(=O)O P17072 [0,2,0,0,0,0|0,0,0]=2 162 B7R0.4 NCCSCC(=O)O AT25571 [0,2,0,0,0,0|0,0,2]=4 163 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.6 CC(=O)NN=C(C)C C12737 [0,2,0,0,0,0|2,0,0]=4 165 B7R0.6 CC(=S)NCC(=O)O D92690 [0,2,0,0,0,0|0,0,1]=3 166 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [0,2,0,0,0,0|1,0,1]=4 168 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|1,0,1]=4 169 B7R1.1 COC1=NSC=C1 AT11777 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.1 OCC1=CC=CN1 AT16114 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.1 OCC1=CC=NN1 H11417 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.2 CC1=CC(Br)=CO1 I11460 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.2 CC1=CC(N)=CS1 27442 [0,1,0,1,0,0|1,1,0]=4 174 B7R1.2 CC1=CC(N)=NS1 A51223 [0,1,0,1,0,0|1,1,0]=4 175 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,1,0,1,0,0|0,2,0]=4 176 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,1,0,1,0,0|1,0,0]=3 177 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,1,0,1,0,0|1,0,0]=3 178 B7R1.2 CC1=CN=C(N)N1 27977 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.2 CC1=COC(Br)=N1 AT18461 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.2 CC1=COC(Cl)=N1 A51023 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.2 CC1=CSC(N)=C1 N12877 [0,1,0,1,0,0|1,1,0]=4 182 B7R1.2 CC1=CSC(N)=C1 S11464 [0,1,0,1,0,0|1,1,0]=4 183 B7R1.2 CC1=CSC(S)=C1 AT16548 [0,1,0,1,0,0|0,2,0]=4 184 B7R1.2 CC1=NC(N)=CS1 AC2762 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,1,0,1,0,0|1,0,0]=3 186 B7R1.2 CC1=NC=C(Cl)S1 AT15021 [0,1,0,1,0,0|1,1,0]=4 187 B7R1.2 CC1=NC=C(N)S1 D85841 [0,1,0,1,0,0|1,1,0]=4 188 B7R1.2 CC1=NN=C(Cl)O1 AT18769 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.2 CC1=NN=C(I)O1 AT18781 [0,1,0,1,0,0|2,0,0]=4 190 B7R1.2 CC1=NSC(I)=C1 W12926 [0,1,0,1,0,0|1,1,0]=4 191 B7R1.2 CC1=NSC(N)=C1 C77679 [0,1,0,1,0,0|1,1,0]=4 192 B7R1.2 CN1C=CC(N)=C1 77871 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|0,0,2]=4 195 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,1,0,0|0,0,2]=4 196 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,1,0,0|1,0,1]=4 197 B7R1.2 NC1=CC(N)=NO1 AT19796 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.2 O=C1C=C(O)CN1 F14818 [0,1,0,1,0,0|1,0,0]=3 199 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|2,0,0]=4 201 B7R1.2 O=C1CNC(=O)S1 C15052 [0,1,0,1,0,0|2,0,0]=4 202 B7R1.2 O=C1NC(=S)CS1 D74680 [0,1,0,1,0,0|1,1,0]=4 203 B7R1.2 O=C1NC(O)=CS1 D73417 [0,1,0,1,0,0|2,0,0]=4 204 B7R1.3 O=C1C=NCN=C1 36727 [0,1,0,1,0,0|2,0,0]=4 205 B7R1.3 OC1=CN=NC=C1 O12057 [0,1,0,1,0,0|2,0,0]=4 206 B7R1.3 OC1=CN=NCC1 S11490 [0,1,0,1,0,0|2,0,0]=4 207 B7R1.4 CC1=C(Br)OC=C1 F53471 [0,1,0,1,0,0|1,0,1]=4 208 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,1,0,1,0,0|2,0,0]=4 209 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|0,0,2]=4 210 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|1,0,1]=4 211 B7R1.19 O=C(O)C1(Cl)CC1 96431 [0,1,0,1,0,0|0,0,2]=4 212 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [0,1,0,1,0,0|0,0,2]=4