0 B7R0.3 CCONC(=O)CO AT24923 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.3 COC(=O)C#CCN AT20732 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.3 C\C=C(/C)CCCC T72329 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.3 O=C(CO)NCCO D86391 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.1 COCC(=O)CBr AT12825 [1,0,0,0,0,0|3,0,0]=4 5 B6R0.1 NCCC(=O)NO AT14832 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.4 CC(=O)CCCN C77428 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.4 NCC#CC(=O)O AT20731 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.4 NC\C=C/C(=O)O AT20734 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.4 NC\C=C\C(=O)O AT20733 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.4 O=C(O)C#CCCl D85992 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.6 COCOCCN AC9200 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.1 CCCC[C@H](N)CCO AT14318 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.1 CCOC(=O)\C=C\CO AT14907 [0,1,0,0,0,0|1,0,2]=4 14 B8R0.1 NOCC(=O)NCCO AT10370 [0,1,0,0,0,0|3,0,0]=4 15 B8R0.3 C#CC[C@H](N)C(=O)OC AT23617 [0,1,0,0,0,0|0,0,2]=3 16 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.6 CCCCOC(=O)C=O 39366 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.6 COC(=O)C#CCCO AT15754 [0,1,0,0,0,0|0,0,2]=3 19 B8R0.8 CCCCC(=O)C(=O)[O-] D88060 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,1,0,0,0,0|0,0,0]=1 21 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,1,0,0,0,0|0,0,2]=3 22 B8R0.19 CCC(C)CC(C)CC T71466 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.19 COC(=O)CC(=O)CF AT24447 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,1,0,0,0,0|1,0,0]=2 26 B8R1.1 CO[C@@H]1C=CC(=O)C1 AT12708 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [0,0,0,1,0,0|2,0,0]=3 28 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [0,0,0,1,0,0|2,0,0]=3 29 B8R1.1 NC[C@H]1CNC(=O)O1 P14474 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [0,0,0,1,0,0|2,0,0]=3 31 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [0,0,0,1,0,0|2,0,0]=3 33 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [0,0,0,1,0,0|2,0,0]=3 34 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [0,0,0,1,0,0|2,0,0]=3 35 B8R1.2 CC[C@H]1CCCCN1 I11451 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.3 C=C1CCC(O)CC1 AT15311 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.3 C[C@H]1CC[C@H](C)CC1 F10496 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.3 C[C@H]1CO[C@@H](C)CN1 AC8572 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,0,0,1,0,0|1,0,0]=2 41 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,0,0,1,0,0|1,0,0]=2 42 B8R1.5 C[C@@H]1CCCC[C@@H]1N FD10501 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.5 N[C@H]1COCCC1=O E73090 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.5 O=C1NCCC[C@@H]1O AT24626 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.5 O=C1NCCC[C@@H]1O D77061 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.22 SC1CCCCCC1 D76599 [0,0,0,1,0,0|1,1,1]=4 47 B8R1.38 COC(=O)C1=CCC1 P16819 [0,0,0,1,0,0|0,0,2]=3 48 B8R1.40 COC(=O)C=C1CC1 AT21192 [0,0,0,1,0,0|0,0,2]=3 49 B8R1.40 NCC(=O)NC1CC1 D76973 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.47 COC1CC(CBr)C1 C77424 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.47 CO[C@H]1C[C@@H](CN)C1 P13512 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.47 CO[C@H]1C[C@H](CN)C1 P13513 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.50 CN1CCC(=O)C1=O C77472 [0,0,0,1,0,0|3,0,0]=4 54 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,0,0,1,0,0|3,0,0]=4 55 B5R0.1 C[S@](=O)CCN AT24515 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.2 CCOCC=O AT18655 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.2 CNCCCF AT22549 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.2 O=CCCCBr AT24507 [2,0,0,0,0,0|1,0,0]=3 59 B7R0.7 CCC[C@H](O)COC D77523 [1,1,0,0,0,0|0,0,2]=4 60 B7R0.10 COC(=O)[C@@H](F)CN 94838 [1,1,0,0,0,0|1,0,0]=3 61 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [1,1,0,0,0,0|1,0,0]=3 62 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [1,1,0,0,0,0|1,0,0]=3 63 B7R0.4 CCCCC[13C](=O)O 41454 [1,1,0,0,0,0|0,0,0]=2 64 B7R0.4 C[S@](=O)CCCCN AT23964 [1,1,0,0,0,0|1,0,0]=3 65 B7R0.4 NCCCCC(N)=O D77059 [1,1,0,0,0,0|1,0,0]=3 66 B7R0.4 O=C(O)COCCBr C70239 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.4 O=C(O)COCCF AT25496 [1,1,0,0,0,0|1,0,0]=3 68 B7R0.6 C[C@H](N)CCC(=O)O D75535 [1,1,0,0,0,0|0,0,0]=2 69 B7R0.6 O=C(O)CCB(O)O E72861 [1,1,0,0,0,0|2,0,0]=4 70 B7R0.6 O=C(O)CCC(F)F P19183 [1,1,0,0,0,0|1,0,0]=3 71 B7R0.6 O=C(O)CSC(F)F AC9774 [1,1,0,0,0,0|2,0,0]=4 72 B7R0.8 CP(C)(=O)CCCN AT13346 [1,1,0,0,0,0|2,0,0]=4 73 B7R0.8 CP(C)(=O)CCCN AT13377 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.1 NCCC\C=C\CO AT22200 [1,1,0,0,0,0|2,0,0]=4 75 B9R0.8 C=CCC[C@H](N)C(=O)OC AT15753 [0,2,0,0,0,0|0,0,1]=3 76 B9R0.8 C=CCC[C@H](N)C(=O)OC AT15756 [0,2,0,0,0,0|0,0,1]=3 77 B9R0.34 CCOC(=O)CC(=O)CO D75487 [0,2,0,0,0,0|1,0,1]=4 78 B9R0.34 CCOC(=O)C[C@H](C)CI AT23325 [0,2,0,0,0,0|1,0,0]=3 79 B9R0.34 CCOC(=O)C[C@H](N)CF AT24446 [0,2,0,0,0,0|1,0,0]=3 80 B9R0.34 CCOC(=O)C[C@H](O)CO C11381 [0,2,0,0,0,0|1,0,0]=3 81 B9R0.60 COC(=O)C(C)(C)CCBr AT23329 [0,2,0,0,0,0|1,0,0]=3 82 B9R0.46 C#CCCCCC(=O)OC AT21754 [0,2,0,0,0,0|0,0,0]=2 83 B9R0.46 COC(=O)CCOCCO C70644 [0,2,0,0,0,0|0,0,0]=2 84 B9R0.46 COC(=O)CSCCCO AT19328 [0,2,0,0,0,0|0,0,0]=2 85 B9R0.42 COC(=O)C[C@H](C)C(=O)Cl AC8994 [0,2,0,0,0,0|1,0,1]=4 86 B9R0.21 CCC(=O)CCC(F)(F)F E73197 [0,2,0,0,0,0|2,0,0]=4 87 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [1,0,0,1,0,0|2,0,0]=4 92 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [1,0,0,1,0,0|2,0,0]=4 93 B7R1.4 C[C@@H]1NCCC1=O AT25613 [1,0,0,1,0,0|2,0,0]=4 94 B7R1.4 C[C@H]1CCNC1=O D72756 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.22 COC(=O)[C@@H]1CN1 63808 [1,0,0,1,0,0|1,0,0]=3 96 B7R1.22 COC(=O)[C@@H]1CN1 63810 [1,0,0,1,0,0|1,0,0]=3 97 B7R1.22 O=CC(=O)C1CC1 D74797 [1,0,0,1,0,0|2,0,0]=4 98 B7R1.12 CC1CC1B(O)O AT22555 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [1,0,0,1,0,0|0,0,0]=2 100 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [1,0,0,1,0,0|0,0,0]=2 101 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [1,0,0,1,0,0|1,0,0]=3 102 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [1,0,0,1,0,0|1,0,0]=3 103 B7R1.18 CC(=O)C1CNC1 C14559 [1,0,0,1,0,0|1,0,0]=3 104 B7R1.18 NC(=O)N1CCC1 D77052 [1,0,0,1,0,0|2,0,0]=4 105 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [1,0,0,1,0,0|2,0,0]=4 106 B7R1.18 O=C(Cl)C1COC1 AT24224 [1,0,0,1,0,0|2,0,0]=4 107 B7R1.18 O=[S@](O)C1CCC1 AT20162 [1,0,0,1,0,0|1,0,0]=3 108 B7R1.20 NC(=O)CC1CC1 D72924 [1,0,0,1,0,0|1,0,0]=3 109 B7R1.20 O=C(Cl)OC1CC1 C77415 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.20 O=C(O)C=C1CC1 AT21198 [1,0,0,1,0,0|0,0,2]=4 111 B9R1.2 CC[C@H]1CCNC(=O)C1 AC8855 [0,1,0,1,0,0|1,0,0]=3 112 B9R1.2 CO[C@H]1CCC[C@H](O)C1 P18694 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.2 O=C1CCO[C@@H](CO)C1 C91884 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.2 O=C1COC[C@H](CO)N1 AT10103 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.2 O=C1C[C@@H](CBr)CCN1 AC8741 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.7 CCC[C@@H]1CNC(=O)C1 D75748 [0,1,0,1,0,0|1,0,0]=3 117 B9R1.7 NCC[C@@H]1CNC(=O)C1 AT19064 [0,1,0,1,0,0|1,0,0]=3 118 B9R1.7 NCC[C@H]1CCC(=O)N1 AT10893 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.7 NCC[C@H]1CCC(=O)N1 AT19049 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.7 NCC[C@H]1CCC(=O)N1 AT19053 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.7 O=C1CC[C@H](CCO)N1 AT18821 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.7 O=C1CC[C@H](CCO)N1 AT18837 [0,1,0,1,0,0|2,0,0]=4 123 B9R1.7 O=C1C[C@H](CCO)CN1 AT19057 [0,1,0,1,0,0|1,0,0]=3 124 B9R1.15 CO[C@H]1COCCC1=O D75195 [0,1,0,1,0,0|1,0,0]=3 125 B9R1.15 O=C1CCCC[C@@H]1CO 62260 [0,1,0,1,0,0|1,0,0]=3 126 B9R1.33 CCN[C@H]1CCNC1=O AT19099 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.33 NCC[C@H]1CCNC1=O AT19079 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.48 C[C@H]1CC(=O)NCCN1 12217 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.48 C[C@H]1CC(=O)NCCN1 92001 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.48 N[C@H]1CCCNC(=O)C1 F19647 [0,1,0,1,0,0|1,0,0]=3 131 B9R1.69 C[C@H]1CN(C)CCC1=O AT24784 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.69 C[C@H]1CN(C)CCC1=O AT24785 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.69 N[C@H]1C[C@@H](O)CNC1=O AT24178 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.69 O=C1C[C@@H](O)[C@@H](O)CN1 81441 [0,1,0,1,0,0|2,0,0]=4 135 B9R1.75 CCNC(=O)NC1CC1 AT23682 [0,1,0,1,0,0|2,0,0]=4 136 B9R1.75 CCOC(=O)C[C@H]1CO1 A11336 [0,1,0,1,0,0|1,0,0]=3 137 B9R1.183 CCOC(=O)C1CC1O 92030 [0,1,0,1,0,0|1,0,0]=3 138 B9R1.3 CN1CCC[C@H](N)C1=O 20396 [0,1,0,1,0,0|1,0,0]=3 139 B9R1.3 CN1CCC[C@H](N)C1=O 20397 [0,1,0,1,0,0|1,0,0]=3 140 B9R1.5 N[C@H]1COCCNC1=O 57966 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.11 O=C(CBr)[C@H]1CCOC1 AT13306 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.37 C[C@H]1CC(=O)C(=O)N1C AT26323 [0,1,0,1,0,0|1,0,1]=4 143 B9R1.82 COC(=O)[C@@H]1CC(=O)N1 AT19216 [0,1,0,1,0,0|1,0,1]=4 144 B9R1.82 COC(=O)[C@H]1C[C@@H](Br)C1 P14334 [0,1,0,1,0,0|0,0,0]=2 145 B9R1.88 C#C[C@H]1C[C@H]1C(=O)OC E72924 [0,1,0,1,0,0|0,0,1]=3 146 B9R1.88 COC(=O)C1CC1C=O 58312 [0,1,0,1,0,0|0,0,1]=3 147 B9R1.88 COC(=O)[C@H]1C[C@@H]1CO AT23910 [0,1,0,1,0,0|0,0,0]=2 148 B9R1.88 COC(=O)[C@H]1C[C@@H]1CO P20219 [0,1,0,1,0,0|0,0,0]=2 149 B9R1.88 COC(=O)[C@H]1C[C@H]1CO AT23908 [0,1,0,1,0,0|0,0,0]=2 150 B9R1.88 COC(=O)[C@H]1C[C@H]1CO AT23909 [0,1,0,1,0,0|0,0,0]=2 151 B9R1.88 COC(=O)[C@H]1C[C@H]1CO D73972 [0,1,0,1,0,0|0,0,0]=2 152 B9R1.132 CN1C(=O)CC[C@@H]1CN F13760 [0,1,0,1,0,0|1,0,0]=3 153 B9R1.132 CN1C(=O)OC[C@@H]1CO C77407 [0,1,0,1,0,0|2,0,0]=4 154 B9R1.186 COC(=O)C1(N)CNC1 28014 [0,1,0,1,0,0|1,0,0]=3 155 B9R1.186 COC(=O)[C@]1(C)CCN1 P14886 [0,1,0,1,0,0|1,0,0]=3 156 B9R1.1 CC[C@@H]1C=CC(=O)CC1 AT12677 [0,1,0,1,0,0|1,0,1]=4 157 B9R1.1 CON1CCC(N)CC1 92075 [0,1,0,1,0,0|2,0,0]=4 158 B9R1.1 NC[C@H]1CNC(=O)CO1 AT21307 [0,1,0,1,0,0|2,0,0]=4 159 B9R1.1 NC[C@H]1CNC(=O)CO1 AT21313 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.79 CNC(=O)NC1CNC1 AT23003 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.81 COC(=O)[C@@H]1CCC1=O 54675 [0,1,0,1,0,0|0,0,1]=3 162 B9R1.81 COC(=O)[C@@H]1CC[C@@H]1N D72443 [0,1,0,1,0,0|0,0,0]=2 163 B9R1.81 COC(=O)[C@@H]1CC[C@@H]1N D72717 [0,1,0,1,0,0|0,0,0]=2 164 B9R1.81 COC(=O)[C@@H]1CC[C@@H]1N P17882 [0,1,0,1,0,0|0,0,0]=2 165 B9R1.81 COC(=O)[C@H]1CC[C@@H]1N D72718 [0,1,0,1,0,0|0,0,0]=2 166 B9R1.81 COC(=O)[C@H]1CC[C@@H]1N P18452 [0,1,0,1,0,0|0,0,0]=2 167 B9R1.81 COC(=O)[C@H]1CN[C@@H]1C P18147 [0,1,0,1,0,0|0,0,0]=2 168 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53422 [0,1,0,1,0,0|1,0,1]=4 169 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53666 [0,1,0,1,0,0|1,0,1]=4 170 B9R1.35 CC(C)[C@@H]1CCC(=O)N1 D72845 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.35 C[C@@H](F)[C@@H]1COC(=O)N1 AT25014 [0,1,0,1,0,0|1,0,0]=3 172 B9R1.106 CN1CCC(=O)C1(C)C E73144 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.110 C[C@H](Br)C(=O)C1CCC1 AT16883 [0,1,0,1,0,0|1,0,0]=3 174 B9R1.110 C[C@H](Br)C(=O)N1CCC1 W16111 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.125 C[C@@]1(CO)CNC(=O)C1 AT19124 [0,1,0,1,0,0|2,0,0]=4 176 B9R1.125 C[C@]1(CI)COC(=O)N1 E72090 [0,1,0,1,0,0|2,0,0]=4 177 B9R2.20 O=C1NC[C@@H]2CC[C@H]12 AT20240 [0,0,0,2,0,0|1,0,0]=3 178 B9R2.20 O=C1OC[C@@H]2CC[C@H]12 E72542 [0,0,0,2,0,0|0,0,0]=2 179 B9R2.33 O=C1CC2CCC2C1 E72896 [0,0,0,2,0,0|1,0,0]=3 180 B9R2.39 O=C1CC2CC1CO2 P13996 [0,0,0,2,0,0|2,0,0]=4 181 B9R2.39 O=C1CC2CCC1N2 F13933 [0,0,0,2,0,0|2,0,0]=4 182 B9R2.39 O=C1CN2CCC1C2 D76671 [0,0,0,2,0,0|2,0,0]=4 183 B9R2.19 O=C1CCC2CC1C2 P12658 [0,0,0,2,0,0|1,0,0]=3 184 B9R2.19 O=C1NCC2CC1N2 P12451 [0,0,0,2,0,0|2,0,0]=4 185 B9R2.21 O=C1CC2CC2CN1 P19558 [0,0,0,2,0,0|1,0,0]=3 186 B9R2.7 O=C1CC2CNCC12 D72828 [0,0,0,2,0,0|2,0,0]=4 187 B9R2.7 O=C1C[C@@H]2COC[C@H]12 AT20274 [0,0,0,2,0,0|2,0,0]=4