0 B7R0.1 NCCC\C=C\CO AT22200 [1,0,0,0,0,0|1,0,1]=3 1 B7R0.4 CCCCC[13C](=O)O 41454 [1,0,0,0,0,0|0,0,1]=2 2 B7R0.4 COC\C=C\B(O)O A51279 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.4 NCCCCC(N)=O D77059 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.4 O=C(O)COCCBr C70239 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.4 O=C(O)COCCF AT25496 [1,0,0,0,0,0|2,0,1]=4 6 B9R0.1 CCN(C)C\C=C\C(N)=O D73394 [0,1,0,0,0,0|2,0,0]=3 7 B9R0.2 CNCCOCCC(=O)O C70436 [0,1,0,0,0,0|1,0,2]=4 8 B9R0.4 CCCC[C@H](C)CC(=O)O AC9392 [0,1,0,0,0,0|0,0,2]=3 9 B9R0.46 COC(=O)CSCCCO AT19328 [0,1,0,0,0,0|2,0,1]=4 10 B9R1.2 CC[C@H]1CCNC(=O)C1 AC8855 [0,0,0,1,0,0|2,0,1]=4 11 B9R1.6 O=C(O)[C@@H]1CSCCN1 AT23662 [0,0,0,1,0,0|2,0,1]=4 12 B9R1.6 OB(O)C1=CCSCC1 W13797 [0,0,0,1,0,0|2,0,1]=4 13 B9R1.7 CCC[C@@H]1CNC(=O)C1 D75748 [0,0,0,1,0,0|2,0,1]=4 14 B9R1.41 CC1=C(C(=O)O)C=NS1 AT21135 [0,0,0,1,0,0|2,0,1]=4 15 B9R1.41 CC1CCNC1C(=O)O E72830 [0,0,0,1,0,0|1,0,1]=3 16 B9R1.41 CC1CNCC1C(=O)O AT17201 [0,0,0,1,0,0|1,0,2]=4 17 B9R1.41 C[C@@H]1CNC[C@@H]1C(=O)O AT17206 [0,0,0,1,0,0|1,0,2]=4 18 B9R1.41 C[C@H]1CNC[C@@H]1C(=O)O F13022 [0,0,0,1,0,0|1,0,2]=4 19 B9R1.41 C[C@H]1NCC[C@@H]1C(=O)O P20921 [0,0,0,1,0,0|1,0,2]=4 20 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O AT13968 [0,0,0,1,0,0|1,0,2]=4 21 B9R1.41 O=C(O)C1CCCC1O AT25921 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.41 O=C(O)C1NCCC1F AT19446 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1F AT19444 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1F AT19445 [0,0,0,1,0,0|2,0,1]=4 25 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1F AT19447 [0,0,0,1,0,0|2,0,1]=4 26 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P10890 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.59 CCO[C@H]1C[C@@H]1C(=O)O P20135 [0,0,0,1,0,0|1,0,2]=4 28 B9R1.84 O=C(O)CCC1CNC1 AT26044 [0,0,0,1,0,0|1,0,2]=4 29 B9R1.84 O=C(O)CCC1COC1 52191 [0,0,0,1,0,0|1,0,2]=4 30 B9R1.84 O=C(O)COC1CNC1 AT23441 [0,0,0,1,0,0|2,0,1]=4 31 B9R1.96 CCN1CC[C@H]1C(=O)O E73037 [0,0,0,1,0,0|1,0,2]=4 32 B9R1.96 O=C(O)C1CCC1CO D75979 [0,0,0,1,0,0|1,0,2]=4 33 B6R0.6 O=CNCCCF AT22548 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.4 CC(=O)CCCN C77428 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.4 N#C\C=C\C(=O)O AC9289 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.4 NC\C=C/C(=O)O AT20734 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.4 NC\C=C\C(=O)O AT20733 [2,0,0,0,0,0|1,0,0]=3 38 B8R0.6 CCCCOC(=O)C=O 39366 [1,1,0,0,0,0|1,0,0]=3 39 B8R0.5 NCC[C@H](O)CC(=O)O W16189 [1,1,0,0,0,0|1,0,1]=4 40 B8R0.8 CCCCC(=O)C(=O)[O-] D88060 [1,1,0,0,0,0|0,0,1]=3 41 B8R0.8 NCCC[C@H](O)C(=O)O D76509 [1,1,0,0,0,0|1,0,1]=4 42 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [1,1,0,0,0,0|1,0,1]=4 43 B10R0.77 CCN(CC)C\C=C\C(N)=O D73435 [0,2,0,0,0,0|2,0,0]=4 44 B10R0.74 COC(=O)COCCCCO AT19930 [0,2,0,0,0,0|1,0,1]=4 45 B10R0.75 CSCCCC[C@H](N)C(=O)O 70962 [0,2,0,0,0,0|0,0,2]=4 46 B10R0.75 NCCCCC[C@H](N)C(=O)O AT25880 [0,2,0,0,0,0|0,0,2]=4 47 B8R1.2 OCC1=CCCOC1 AT26645 [1,0,0,1,0,0|1,0,1]=4 48 B8R1.2 OC[C@H]1CCC=CO1 AC9028 [1,0,0,1,0,0|1,0,1]=4 49 B8R1.11 OC[C@H]1CC=C[C@H]1O 52549 [1,0,0,1,0,0|1,0,1]=4 50 B8R1.11 OC[C@H]1CC=C[C@H]1O D77369 [1,0,0,1,0,0|1,0,1]=4 51 B8R1.1 CO[C@@H]1C=CC(=O)C1 AT12708 [1,0,0,1,0,0|2,0,0]=4 52 B8R1.1 NC[C@H]1CNC(=O)O1 P14474 [1,0,0,1,0,0|2,0,0]=4 53 B8R1.1 O=C1C=C[C@H](CBr)O1 AC6821 [1,0,0,1,0,0|1,0,0]=3 54 B8R1.7 O=C(O)[C@@H]1C=CCC1 E72837 [1,0,0,1,0,0|0,0,2]=4 55 B8R1.20 CC1CC1CC(=O)O E72880 [1,0,0,1,0,0|0,0,1]=3 56 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P12531 [1,0,0,1,0,0|1,0,1]=4 57 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P14183 [1,0,0,1,0,0|1,0,1]=4 58 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P12530 [1,0,0,1,0,0|1,0,1]=4 59 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P14693 [1,0,0,1,0,0|1,0,1]=4 60 B8R1.31 O=C(O)C1CCC1O D74978 [1,0,0,1,0,0|1,0,1]=4 61 B8R1.34 O=C(O)CN1CCC1 D96863 [1,0,0,1,0,0|1,0,1]=4 62 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [1,0,0,1,0,0|1,0,1]=4 63 B8R1.35 O=C(O)COC1CC1 AT13750 [1,0,0,1,0,0|1,0,1]=4 64 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [1,0,0,1,0,0|0,0,1]=3 65 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [1,0,0,1,0,0|0,0,1]=3 66 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [1,0,0,1,0,0|0,0,1]=3 67 B8R1.43 COC1CC1C(=O)O C77471 [1,0,0,1,0,0|1,0,1]=4 68 B8R1.43 NCC1CC1C(=O)O P17932 [1,0,0,1,0,0|1,0,1]=4 69 B8R1.43 NC[C@@H]1C[C@@H]1C(=O)O AT20753 [1,0,0,1,0,0|1,0,1]=4 70 B8R1.43 NC[C@H]1C[C@@H]1C(=O)O AT20752 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.43 O=C(O)C1CC1CO D75978 [1,0,0,1,0,0|1,0,1]=4 72 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23907 [1,0,0,1,0,0|1,0,1]=4 73 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23914 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23915 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23906 [1,0,0,1,0,0|1,0,1]=4 76 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23912 [1,0,0,1,0,0|1,0,1]=4 77 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23913 [1,0,0,1,0,0|1,0,1]=4 78 B10R1.13 O=C(O)[C@@H]1CC[C@@H](O)CN1 70212 [0,1,0,1,0,0|1,0,1]=4 79 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 P12483 [0,1,0,1,0,0|1,0,1]=4 80 B10R1.31 CCC1=CC=C(C(=O)O)N1 D74884 [0,1,0,1,0,0|0,0,2]=4 81 B10R1.18 O=C(O)C[C@H]1CCCCN1 C16162 [0,1,0,1,0,0|0,0,2]=4 82 B10R1.39 CCC1=C(C(=O)O)OC=C1 AT17161 [0,1,0,1,0,0|0,0,2]=4 83 B10R1.61 C[C@@H]1CCNC[C@@H]1C(=O)O AT24543 [0,1,0,1,0,0|0,0,2]=4 84 B10R1.61 C[C@H]1CC=CC[C@@H]1C(=O)O C90677 [0,1,0,1,0,0|0,0,2]=4 85 B10R1.61 C[C@H]1CCNC[C@@H]1C(=O)O AT24544 [0,1,0,1,0,0|0,0,2]=4 86 B10R1.61 C[C@H]1OCCN[C@@H]1C(=O)O 77691 [0,1,0,1,0,0|1,0,1]=4 87 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98555 [0,1,0,1,0,0|0,0,2]=4 88 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98556 [0,1,0,1,0,0|0,0,2]=4 89 B10R1.348 O=C(O)[C@@H]1CNCCCO1 AT24150 [0,1,0,1,0,0|1,0,1]=4 90 B10R1.348 O=C(O)[C@@H]1CNCCCO1 AT24151 [0,1,0,1,0,0|1,0,1]=4 91 B10R1.348 O=C(O)[C@H]1CCCCNC1 F16355 [0,1,0,1,0,0|0,0,2]=4 92 B10R1.348 O=C(O)[C@H]1CCCOCC1 85693 [0,1,0,1,0,0|0,0,2]=4 93 B10R1.348 O=C(O)[C@H]1CCCOCC1 85694 [0,1,0,1,0,0|0,0,2]=4 94 B10R1.266 N[C@@H](CC(=O)O)C1CCC1 86842 [0,1,0,1,0,0|0,0,2]=4 95 B10R1.266 N[C@@H](CC(=O)O)C1CCC1 F53765 [0,1,0,1,0,0|0,0,2]=4 96 B10R1.266 N[C@@H](CC(=O)O)C1CCC1 F53766 [0,1,0,1,0,0|0,0,2]=4 97 B10R1.266 N[C@@H](CC(=O)O)C1CCC1 F53812 [0,1,0,1,0,0|0,0,2]=4 98 B10R1.2 CCN1C=CC=C(O)C1=O AT19248 [0,1,0,1,0,0|1,0,1]=4 99 B10R1.15 COC(=O)N1C=CCCC1 D77146 [0,1,0,1,0,0|1,0,1]=4 100 B10R1.27 O=C(NO)OC1CCCC1 AT18212 [0,1,0,1,0,0|1,0,1]=4 101 B10R1.113 C[C@@H]1CCN[C@H](C(=O)O)C1 49325 [0,1,0,1,0,0|1,0,1]=4 102 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P11799 [0,1,0,1,0,0|0,0,2]=4 103 B10R1.113 O=C(O)C1=C[S@@](=O)CCC1 E73329 [0,1,0,1,0,0|1,0,0]=3 104 B10R1.113 O=C(O)C1CC(O)CCN1 F53697 [0,1,0,1,0,0|1,0,1]=4 105 B10R1.204 O=C(O)[C@@H](O)CC1CCC1 69650 [0,1,0,1,0,0|0,0,2]=4 106 B10R1.204 O=C(O)[C@@H](O)CC1CCC1 AT24787 [0,1,0,1,0,0|0,0,2]=4 107 B10R1.363 C[C@@]1(C(=O)O)CCCCO1 D76457 [0,1,0,1,0,0|1,0,1]=4 108 B10R2.344 O=C(O)C12CC1CCN2 C13461 [0,0,0,2,0,0|1,0,1]=4 109 B10R2.344 O=C(O)C12CC1CCN2 P10540 [0,0,0,2,0,0|1,0,1]=4 110 B10R2.344 O=C(O)[C@]12CC1CCN2 P14128 [0,0,0,2,0,0|1,0,1]=4 111 B10R2.344 O=C(O)[C@]12CC1CCN2 P14935 [0,0,0,2,0,0|1,0,1]=4 112 B10R2.344 O=C(O)[C@]12C[C@H]1CCN2 AT21890 [0,0,0,2,0,0|1,0,1]=4 113 B10R2.345 O=C(O)C12CCC1CC2 AT11072 [0,0,0,2,0,0|0,0,2]=4 114 B10R2.351 O=C(O)C1C2CCCC21 D72856 [0,0,0,2,0,0|0,0,2]=4 115 B10R2.355 O=C(O)[C@H]1NC[C@@H]2C[C@H]12 P10334 [0,0,0,2,0,0|1,0,1]=4 116 B10R2.355 O=C(O)[C@H]1NC[C@@H]2C[C@H]12 P20010 [0,0,0,2,0,0|1,0,1]=4 117 B10R2.355 O=C(O)[C@H]1NC[C@H]2C[C@H]21 P10238 [0,0,0,2,0,0|1,0,1]=4 118 B10R2.357 O=C(O)C1CC2CC2N1 91929 [0,0,0,2,0,0|1,0,1]=4 119 B10R2.14 OC1=NN(C2CC2)C=C1 AT14006 [0,0,0,2,0,0|2,0,0]=4 120 B10R2.346 O=C(O)[C@H]1NC2CC1C2 AT22907 [0,0,0,2,0,0|1,0,1]=4 121 B10R2.633 O=C(O)[C@H]1C[C@@H]1C2CC2 E72919 [0,0,0,2,0,0|0,0,2]=4 122 B10R2.358 O=C(O)[C@H]1NCC12CC2 AT24285 [0,0,0,2,0,0|1,0,1]=4