0 B6R0.1 CCC[C@H](N)CF AC5307 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 CCC[C@H](N)CF AC7092 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 CC[C@H](N)CCO AT14304 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.1 CC[C@H](N)CCO AT22343 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.1 CC[C@H](N)CCO AT22346 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 COCC(=O)CBr AT12825 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.1 NCCC(=O)NO AT14832 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 C=C(C)C#CC AT18764 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.1 CCSC(=S)[S-] 78627 [1,0,0,0,0,0|1,2,0]=4 9 B5R0.1 CNC[C@H](C)O C77457 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 COCC(=N)N D87837 [1,0,0,0,0,0|3,0,0]=4 11 B5R0.1 C[C@H](F)CCN D76461 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 C[C@H](N)CCF AT11794 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 C[C@H](O)CCN D77178 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.1 C[S@](=O)CCN AT24515 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.2 C#CCNOC AT24887 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.2 C=CCNOC AT24925 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.2 CCNCCS AT25561 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.2 CNCCCF AT22549 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.2 CSSCCN AT25568 [1,0,0,0,0,0|2,1,0]=4 20 B5R0.3 O=C(CO)CBr AC6051 [1,0,0,0,0,0|3,0,0]=4 21 B7R0.2 CNC(=O)C[N+](=O)[O-] AT26629 [0,1,0,0,0,0|3,0,0]=4 22 B7R0.3 CCONC(=O)CO AT24923 [0,1,0,0,0,0|3,0,0]=4 23 B7R0.3 COC(=O)C#CCN AT20732 [0,1,0,0,0,0|0,0,2]=3 24 B7R0.3 C\C=C(/C)CCCC T72329 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.3 O=C(CO)NCCO D86391 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.7 CCC[C@H](O)COC D77523 [0,1,0,0,0,0|0,0,2]=3 27 B7R0.7 COCC(Cl)COC D74903 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,1,0,0,0,0|1,0,0]=2 29 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,1,0,0,0,0|1,0,0]=2 31 B7R1.1 CC[C@H]1CCCN1 RB4030 [0,0,0,1,0,0|2,0,1]=4 32 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,0,0,1,0,0|2,0,0]=3 33 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,0,0,1,0,0|2,0,0]=3 34 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,0,0,1,0,0|2,0,0]=3 35 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,0,0,1,0,0|2,0,0]=3 36 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,0,0,1,0,0|2,0,0]=3 37 B7R1.2 C[C@H]1C[C@@H](C)CN1 87739 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.2 C[C@H]1C[C@@H](C)CN1 87744 [0,0,0,1,0,0|2,0,1]=4 39 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,0,0,1,0,0|2,0,0]=3 40 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,0,0,1,0,0|1,1,1]=4 41 B7R1.3 C=C1CCNCC1 D77655 [0,0,0,1,0,0|3,0,0]=4 42 B7R1.3 N[C@@H]1CCCCN1 F13375 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,0,0,1,0,0|2,0,0]=3 44 B7R1.4 C[C@H]1CCNC1=O D72756 [0,0,0,1,0,0|2,0,0]=3 45 B7R1.4 C[C@H]1CONC1=O D73580 [0,0,0,1,0,0|3,0,0]=4 46 B7R1.4 O=C1CCNC1=O AT24684 [0,0,0,1,0,0|3,0,0]=4 47 B7R1.5 CCC[C@@H]1ON1C C11697 [0,0,0,1,0,0|1,0,2]=4 48 B7R1.10 CO[C@H]1C[C@@H](N)C1 P15668 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.10 CO[C@H]1C[C@H](N)C1 P12378 [0,0,0,1,0,0|2,0,1]=4 50 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,0,0,1,0,0|1,0,0]=2 51 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,0,0,1,0,0|1,0,0]=2 52 B7R1.22 O=CC(=O)C1CC1 D74797 [0,0,0,1,0,0|2,0,0]=3 53 B7R1.27 CO[C@@]1(C)C[C@H]1N AT11449 [0,0,0,1,0,0|2,0,1]=4 54 B4R0.2 NOCCF AT14503 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.2 C=C(I)CC(=O)O E73427 [1,1,0,0,0,0|0,0,2]=4 56 B6R0.2 CC(N)CC(C)O AT23544 [1,1,0,0,0,0|0,0,2]=4 57 B6R0.2 C[C@H](N)CN(C)C AT11416 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.3 C#C[C@@H](N)C(=O)O F30985 [1,1,0,0,0,0|0,0,2]=4 59 B6R0.3 C#C[C@@H](N)C(=O)O F30986 [1,1,0,0,0,0|0,0,2]=4 60 B6R0.3 C#C[C@@H](N)C(=O)O F30987 [1,1,0,0,0,0|0,0,2]=4 61 B6R0.3 C#C[C@@H](O)C(=O)O T72410 [1,1,0,0,0,0|0,0,2]=4 62 B6R0.3 NC[C@H](F)C(=O)O 94834 [1,1,0,0,0,0|1,0,0]=3 63 B6R0.3 NC[C@H](F)C(=O)O 94835 [1,1,0,0,0,0|1,0,0]=3 64 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [1,1,0,0,0,0|1,0,0]=3 65 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [1,1,0,0,0,0|1,0,0]=3 66 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [1,1,0,0,0,0|1,0,0]=3 67 B6R0.4 CC(=O)CCCN C77428 [1,1,0,0,0,0|0,0,0]=2 68 B6R0.4 NCC#CC(=O)O AT20731 [1,1,0,0,0,0|0,0,2]=4 69 B6R0.4 NC\C=C/C(=O)O AT20734 [1,1,0,0,0,0|0,0,2]=4 70 B6R0.4 NC\C=C\C(=O)O AT20733 [1,1,0,0,0,0|0,0,2]=4 71 B6R0.4 O=C(O)C#CCCl D85992 [1,1,0,0,0,0|0,0,2]=4 72 B6R0.5 [2H]C([2H])(O)CCC D98200 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.6 COCOCCN AC9200 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.8 CCS(=N)(=O)CC AT25733 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.2 COC(=O)[C@@H](C)[C@H](C)N 75023 [0,2,0,0,0,0|0,0,0]=2 76 B8R0.19 COC(=O)CC(=O)CF AT24447 [0,2,0,0,0,0|0,0,1]=3 77 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,2,0,0,0,0|0,0,0]=2 78 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,2,0,0,0,0|0,0,0]=2 79 B8R0.1 CCOC(=O)\C=C\CO AT14907 [0,2,0,0,0,0|0,0,2]=4 80 B8R0.1 N#CCC(=O)OCCN D76753 [0,2,0,0,0,0|1,0,1]=4 81 B8R0.1 N#CCC(=O)OCCN D76754 [0,2,0,0,0,0|1,0,1]=4 82 B8R0.1 NOCC(=O)NCCO AT10370 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.3 C#CC[C@H](N)C(=O)OC AT23617 [0,2,0,0,0,0|0,0,1]=3 84 B8R0.3 C=C(CF)C(=O)OCC C91938 [0,2,0,0,0,0|1,0,1]=4 85 B8R0.3 CCOC(=O)C(C)=[N+]=[N-] AT25590 [0,2,0,0,0,0|2,0,0]=4 86 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [0,2,0,0,0,0|0,0,0]=2 87 B8R0.6 CCCCOC(=O)C=O 39366 [0,2,0,0,0,0|2,0,0]=4 88 B8R0.6 COC(=O)C#CCCO AT15754 [0,2,0,0,0,0|0,0,1]=3 89 B8R0.8 CCCCC(=O)C(=O)[O-] D88060 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,2,0,0,0,0|0,0,0]=2 91 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,2,0,0,0,0|0,0,1]=3 92 B8R0.13 COC(=O)C(F)(F)CN AT15559 [0,2,0,0,0,0|1,0,0]=3 93 B8R0.13 COC(=O)[C@@](C)(N)CN F51570 [0,2,0,0,0,0|1,0,0]=3 94 B8R0.13 COC(=O)[C@@](C)(N)CN F51937 [0,2,0,0,0,0|1,0,0]=3 95 B8R0.13 COC(=O)[C@@](C)(N)CO AT18253 [0,2,0,0,0,0|1,0,0]=3 96 B6R1.2 CC1=NNCC1 D76466 [1,0,0,1,0,0|2,0,0]=4 97 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [1,0,0,1,0,0|0,0,2]=4 98 B6R1.5 O=C1C[C@H](F)N1 D72810 [1,0,0,1,0,0|2,0,0]=4 99 B6R1.5 OC1=C[C@@H](F)C1 F18634 [1,0,0,1,0,0|2,0,0]=4 100 B6R1.11 O=[N+]([O-])C1CC1 AT19034 [1,0,0,1,0,0|1,0,1]=4 101 B6R1.4 CC1CNC1C E72893 [1,0,0,1,0,0|2,0,0]=4 102 B6R1.6 CNC1COC1 20485 [1,0,0,1,0,0|1,0,1]=4 103 B6R1.6 NOC1CCC1 97654 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.1 CO[C@@H]1C=CC(=O)C1 AT12708 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [0,1,0,1,0,0|1,0,0]=3 106 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [0,1,0,1,0,0|1,0,0]=3 107 B8R1.1 NC[C@H]1CNC(=O)O1 P14474 [0,1,0,1,0,0|2,0,0]=4 108 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [0,1,0,1,0,0|2,0,0]=4 110 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [0,1,0,1,0,0|1,0,0]=3 112 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [0,1,0,1,0,0|1,0,0]=3 114 B8R1.4 C[C@H]1C[C@@H](N)CCO1 D79497 [0,1,0,1,0,0|1,0,1]=4 115 B8R1.18 CN1C[C@@H](N)CC1=O AT19104 [0,1,0,1,0,0|1,0,0]=3 116 B8R1.18 CN1C[C@@H](N)CC1=O AT19105 [0,1,0,1,0,0|1,0,0]=3 117 B8R1.18 CN1C[C@@H](N)CC1=O AT23597 [0,1,0,1,0,0|1,0,0]=3 118 B8R1.18 CN1C[C@@H](N)CC1=O AT23598 [0,1,0,1,0,0|1,0,0]=3 119 B8R1.18 CN1C[C@@H](O)CC1=O AT19112 [0,1,0,1,0,0|1,0,0]=3 120 B8R1.18 CN1C[C@@H](O)CC1=O AT19115 [0,1,0,1,0,0|1,0,0]=3 121 B8R1.18 CN1C[C@@H](O)CC1=O AT19117 [0,1,0,1,0,0|1,0,0]=3 122 B8R1.18 CN1C[C@@H](S)CC1=O AT19213 [0,1,0,1,0,0|1,0,0]=3 123 B8R1.18 C[C@@H]1C[C@H](O)C(=O)N1 AT26252 [0,1,0,1,0,0|2,0,0]=4 124 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90246 [0,1,0,1,0,0|2,0,0]=4 125 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [0,1,0,1,0,0|1,0,1]=4 126 B8R1.40 COC(=O)C=C1CC1 AT21192 [0,1,0,1,0,0|0,0,1]=3 127 B8R1.40 NCC(=O)NC1CC1 D76973 [0,1,0,1,0,0|2,0,0]=4 128 B8R1.51 CC1(C)CC(=O)NO1 D73554 [0,1,0,1,0,0|2,0,0]=4 129 B8R1.51 CC1(C)CSC(=O)N1 AT20223 [0,1,0,1,0,0|1,1,0]=4 130 B8R1.51 C[C@H]1CNS(=O)(=O)C1 AT12411 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.51 O=C1CCC(F)(F)C1 C90742 [0,1,0,1,0,0|2,0,0]=4 132 B8R1.2 C#C[C@@H]1CCCCO1 AT10034 [0,1,0,1,0,0|1,0,1]=4 133 B8R1.2 C#C[C@@H]1CCCCO1 AT10035 [0,1,0,1,0,0|1,0,1]=4 134 B8R1.2 C#C[C@@H]1CCCCO1 AT10036 [0,1,0,1,0,0|1,0,1]=4 135 B8R1.3 C=C1CCC(O)CC1 AT15311 [0,1,0,1,0,0|2,0,0]=4 136 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,1,0,1,0,0|1,0,1]=4 137 B8R1.3 C[C@H]1CO[C@@H](C)CN1 AC8572 [0,1,0,1,0,0|1,0,1]=4 138 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,1,0,1,0,0|0,0,0]=2 139 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,1,0,1,0,0|0,0,0]=2 140 B8R1.5 N[C@H]1COCCC1=O E73090 [0,1,0,1,0,0|2,0,0]=4 141 B8R1.5 O=C1NCCC[C@@H]1O AT24626 [0,1,0,1,0,0|1,0,0]=3 142 B8R1.5 O=C1NCCC[C@@H]1O D77061 [0,1,0,1,0,0|1,0,0]=3 143 B8R1.5 O=C1NCCOC1=O P10038 [0,1,0,1,0,0|1,0,1]=4 144 B8R1.38 COC(=O)C1=CCC1 P16819 [0,1,0,1,0,0|0,0,1]=3 145 B8R1.47 COC1CC(CBr)C1 C77424 [0,1,0,1,0,0|1,0,1]=4 146 B8R1.47 CO[C@H]1C[C@@H](CN)C1 P13512 [0,1,0,1,0,0|1,0,1]=4 147 B8R1.47 CO[C@H]1C[C@H](CN)C1 P13513 [0,1,0,1,0,0|1,0,1]=4 148 B8R1.50 CN1CCC(=O)C1=O C77472 [0,1,0,1,0,0|1,0,1]=4 149 B8R1.50 CN1CC[C@H](N)C1=O P18866 [0,1,0,1,0,0|1,0,0]=3 150 B8R1.50 CN1CC[C@H](O)C1=O AT18767 [0,1,0,1,0,0|1,0,0]=3 151 B8R1.50 CN1CC[C@H](O)C1=O D76675 [0,1,0,1,0,0|1,0,0]=3 152 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,1,0,1,0,0|1,0,0]=3 153 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,1,0,1,0,0|2,0,0]=4 155 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,1,0,1,0,0|2,0,0]=4 157 B8R1.50 O=C1OC[C@H](O)[C@@H]1Br AC9565 [0,1,0,1,0,0|1,0,0]=3 158 B8R1.58 C[C@]1(CN)CNC1=O P14354 [0,1,0,1,0,0|2,0,0]=4 159 B8R1.19 C[C@]1(N)CCNC1=O AT19090 [0,1,0,1,0,0|2,0,0]=4 160 B8R1.19 C[C@]1(O)CCNC1=O 94941 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.37 O=C(OCCl)C1CC1 D85989 [0,1,0,1,0,0|0,0,0]=2 162 B8R1.11 CC[C@@H]1NCCC1=O AT25614 [0,1,0,1,0,0|1,0,0]=3 163 B8R1.11 CN[C@H]1CCNC1=O AT19094 [0,1,0,1,0,0|2,0,0]=4 164 B8R1.11 O=C1CCCN1CO D86008 [0,1,0,1,0,0|1,0,0]=3 165 B8R1.39 CC1(C(=O)CBr)CC1 AT13305 [0,1,0,1,0,0|2,0,0]=4 166 B8R1.60 CSC1(C=O)CCC1 AT20158 [0,1,0,1,0,0|0,1,1]=4 167 B8R2.18 O=C1CC2OC2C1 60055 [0,0,0,2,0,0|2,0,0]=4 168 B8R2.38 O=C1CC[C@@H]2C[C@H]12 E73217 [0,0,0,2,0,0|1,0,0]=3 169 B8R2.38 O=C1NCC2CC12 P20911 [0,0,0,2,0,0|1,0,0]=3 170 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11600 [0,0,0,2,0,0|1,0,0]=3 171 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,2,0,0|0,0,0]=2