0 B7R0.9 CC(C)(C)CC(=O)O CS22814 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.9 CC(C)(N)CC(=O)O CS14805 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.9 CC(C)(N)CC(=O)O CS17039 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.9 CC(O)CC(C)(C)O MC428277 [0,0,0,0,0,0|0,1,0]=1 4 B7R0.9 CN(C)CC(C)(C)O MC41894 [0,0,0,0,0,0|2,1,0]=3 5 B7R0.9 C[N+](C)(C)CC(=O)O MC34237 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.9 C[Si](C)(C)CB(O)O MC114491 [0,0,0,0,0,0|3,1,0]=4 7 B6R0.2 CC(Br)CC(=O)O MC106689 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.2 CC(C)CB(O)O CS22276 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.2 CC(C)PC(C)C MC444830 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.2 CC(N)CC(=O)O CS19028 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.2 CC(N)CC(=O)O CS20346 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.2 CC(N)CC(=O)O MC439098 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.2 CC(O)CC(=O)O MC426020 [1,0,0,0,0,0|1,1,1]=4 14 B6R0.2 CC(O)CC(=O)O MC426021 [1,0,0,0,0,0|1,1,1]=4 15 B6R0.2 CC(O)CC(=O)[O-] CS20253 [1,0,0,0,0,0|1,1,1]=4 16 B6R0.2 CN(C)CC(=O)O CS13413 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.5 CC(C)(C)CC=O MC20142 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.5 CC(C)(C)CCO CS21905 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.5 CC(C)(F)CCN MC116087 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.5 CC(C)(O)CCBr CS15788 [1,0,0,0,0,0|1,1,0]=3 21 B6R0.5 CC(C)(O)CON MC427561 [1,0,0,0,0,0|2,1,0]=4 22 B8R0.27 CC(C)(C)C(N)C(=O)O CS18601 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.27 CC(C)(C)C(N)C(=O)O CS18605 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.27 CC(C)(C)C(N)C(=O)O CS18608 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.27 CC(C)(F)C(N)C(=O)O MC429244 [0,1,0,0,0,0|2,0,1]=4 26 B8R0.27 CC(C)(S)C(N)C(=O)O MC438067 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.33 CC(C)(C)PC(C)(C)C MC440388 [0,1,0,0,0,0|3,0,0]=4 28 B8R1.51 CC1(O)CCC(N)C1 MC104923 [0,0,0,1,0,0|1,1,0]=3 29 B8R1.51 NC1CCC(F)(F)C1 MC102031 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.51 NC1CCC(F)(F)C1 MC103658 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.51 NC1CCC(F)(F)C1 MC103659 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.51 NC1CCC(F)(F)C1 MC444204 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.51 O=S1(=O)CCC(O)C1 MC107294 [0,0,0,1,0,0|2,1,0]=4 34 B8R1.73 CC1(N)CC(F)(F)C1 MC102140 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.77 CC1(C)CC1C(=O)O CS19841 [0,0,0,1,0,0|2,0,1]=4 36 B6R0.7 CC(=O)C(C)(C)C MC41940 [0,0,0,0,1,0|1,0,2]=4 37 B6R0.7 CC(C)(Br)C(=O)O CS21332 [0,0,0,0,1,0|2,0,1]=4 38 B6R0.7 CC(C)(C)C(=O)O CS11866 [0,0,0,0,1,0|2,0,1]=4 39 B6R0.7 CC(C)(N)C(=O)O CS15358 [0,0,0,0,1,0|2,0,1]=4 40 B6R0.7 CC(O)C(F)(F)F MC429474 [0,0,0,0,1,0|3,0,0]=4 41 B8R0.29 CC(C)(C)NCC(=O)O MC42032 [0,0,0,0,0,1|2,0,1]=4 42 B5R0.1 CC(C)CC=O CS11530 [2,0,0,0,0,0|0,0,2]=4 43 B5R0.1 CC(N)CCO CS14355 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.1 CC(N)CCO CS14356 [2,0,0,0,0,0|1,0,0]=3 45 B5R0.1 CC(N)CCO CS22096 [2,0,0,0,0,0|1,0,0]=3 46 B5R0.1 CC(O)CON CS17735 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 CCCB(O)O CS14802 [2,0,0,0,0,0|2,0,0]=4 48 B5R0.1 CCCC(C)=O CS21731 [2,0,0,0,0,0|0,0,2]=4 49 B5R0.1 CN(C)CCBr CS10949 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.1 CN(C)CCCl CS14471 [2,0,0,0,0,0|2,0,0]=4 51 B5R0.1 CN(C)CCCl CS17225 [2,0,0,0,0,0|2,0,0]=4 52 B5R0.1 CN(C)CCN CS18603 [2,0,0,0,0,0|2,0,0]=4 53 B5R0.1 CN(C)CCO CS11733 [2,0,0,0,0,0|1,0,0]=3 54 B5R0.1 COCC(C)N CS15401 [2,0,0,0,0,0|2,0,0]=4 55 B5R0.1 COCC(C)O CS20249 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.1 COCC(C)O CS20309 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.1 COCC(C)O CS20741 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.4 CC(C)(C)CN CS11775 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.4 CC(C)(F)CO MC429446 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.4 CC(C)(N)CN MC443126 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.4 CC(C)(O)CN CS20593 [2,0,0,0,0,0|1,1,0]=4 62 B5R0.4 CC(C)(S)CN MC434042 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.4 CC(F)(F)CO MC429356 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.2 CC(C)CC(N)CO CS14853 [1,1,0,0,0,0|1,0,0]=3 65 B7R0.2 CC(C)CC(N)CO CS19307 [1,1,0,0,0,0|1,0,0]=3 66 B7R0.2 CN(C)CC(O)CO CS15349 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.2 COC(=O)CC(C)O CS11584 [1,1,0,0,0,0|0,1,1]=4 68 B7R0.16 CC(C)C(Br)C(=O)O MC431184 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.16 CC(C)C(Cl)C(=O)O MC426014 [1,1,0,0,0,0|1,0,1]=4 70 B7R0.16 CC(C)C(F)C(=O)O MC429818 [1,1,0,0,0,0|1,0,1]=4 71 B7R0.16 CC(C)C(N)B(O)O MC442651 [1,1,0,0,0,0|2,0,0]=4 72 B7R0.16 CC(C)C(N)C(=O)O CS19285 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.16 CC(C)C(N)C(=O)O MC438291 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.16 CC(C)C(N)C(=O)O MC438292 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.16 CC(C)C(N)C(C)C CS17730 [1,1,0,0,0,0|1,0,0]=3 76 B7R0.16 CC(C)C(O)C(=O)O MC437769 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.16 CC(C)C(O)C(=O)O MC437770 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.8 C[N+](C)(C)CCCBr CS20170 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.11 COCC(C)(C)CN MC418388 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.11 COCC(C)(C)CN MC431431 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.14 CC(C)(C)C(N)CO MC439423 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.14 CC(C)(C)C(N)CO MC439424 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.17 CC(C)(O)C(C)(C)O CS21047 [0,1,0,0,1,0|0,1,0]=3 84 B9R0.77 CC(C)(C)C[NH2+]C(C)(C)C MC112755 [0,1,0,0,0,1|2,0,0]=4 85 B7R1.2 CC1=NC(C)CO1 MC428186 [1,0,0,1,0,0|1,0,1]=4 86 B7R1.2 CC1CCC(C)N1 MC102818 [1,0,0,1,0,0|2,0,0]=4 87 B7R1.2 CN1CCC(N)C1 MC444033 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.2 CN1CCC(N)C1 MC444055 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.2 CN1CCC(N)C1 MC444130 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.2 CN1CCC(O)C1 MC20690 [1,0,0,1,0,0|1,0,0]=3 91 B7R1.2 CN1CCC(O)C1 MC444062 [1,0,0,1,0,0|1,0,0]=3 92 B7R1.2 CN1CCC(O)C1 MC444273 [1,0,0,1,0,0|1,0,0]=3 93 B7R1.2 NC1CCC(O)C1 CS12946 [1,0,0,1,0,0|1,0,0]=3 94 B7R1.2 NC1CCC(O)C1 CS14798 [1,0,0,1,0,0|1,0,0]=3 95 B7R1.2 NC1CCC(O)C1 CS15869 [1,0,0,1,0,0|1,0,0]=3 96 B7R1.2 NC1CCC(O)C1 CS16172 [1,0,0,1,0,0|1,0,0]=3 97 B7R1.12 CC1CC1C(=O)O MC100841 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.12 CC1CC1C(=O)O MC103281 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.16 CC1(C)CC(Br)C1 MC115986 [1,0,0,1,0,0|1,0,0]=3 100 B7R1.16 CC1(N)CC(O)C1 MC103486 [1,0,0,1,0,0|1,0,0]=3 101 B7R1.16 CC1(N)CC(O)C1 MC103487 [1,0,0,1,0,0|1,0,0]=3 102 B7R1.16 CC1(O)CC(N)C1 MC103384 [1,0,0,1,0,0|1,0,0]=3 103 B7R1.16 OC1CC(F)(F)C1 MC430977 [1,0,0,1,0,0|2,0,0]=4 104 B7R1.20 O=C(O)CC1CC1 MC433946 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.14 CC1(C)NCCS1 CS22651 [1,0,0,1,0,0|1,0,0]=3 106 B7R1.14 CC1(O)CCCC1 CS20768 [1,0,0,1,0,0|0,1,0]=3 107 B7R1.14 CC1(O)CCNC1 MC107172 [1,0,0,1,0,0|1,1,0]=4 108 B7R1.21 CCOC1(O)CC1 CS16017 [1,0,0,1,0,0|1,1,0]=4 109 B7R1.23 OCC1CC1(F)F MC429452 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.10 CC1(C)CCC(O)CC1 CS22482 [0,0,0,1,0,1|1,0,0]=3 111 B9R1.10 CC1(N)CCC(O)CC1 MC103484 [0,0,0,1,0,1|1,0,0]=3 112 B9R1.10 CC1(O)CCC(N)CC1 MC102206 [0,0,0,1,0,1|1,1,0]=4 113 B9R1.10 CC1(O)CCC(N)CC1 MC102207 [0,0,0,1,0,1|1,1,0]=4 114 B9R1.10 CC1(O)CCC(N)CC1 MC102208 [0,0,0,1,0,1|1,1,0]=4 115 B9R1.10 OC1CCC(F)(F)CC1 CS12250 [0,0,0,1,0,1|2,0,0]=4 116 B9R1.51 CC(C)(C)N1CC(N)C1 MC444136 [0,0,0,1,0,1|2,0,0]=4 117 B9R1.66 CC1(C)CC(N)CCO1 MC115908 [0,1,0,1,0,0|1,1,0]=4 118 B9R1.133 OCC1CCC(F)(F)C1 MC102154 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.133 OCC1CCC(F)(F)C1 MC104921 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.133 OCC1CCC(F)(F)C1 MC105585 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.200 CC1(CO)CC(F)(F)C1 MC103661 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.128 O=C(O)CC1(CS)CC1 MC428350 [0,1,0,1,0,0|1,0,1]=4 123 B7R0.6 CC(C)CCC(C)N MC446673 [1,0,0,0,0,1|1,0,0]=3