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|4,0,0]=4 7 B5R0.1 C=C(C)C#CC AT18764 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CCSC(=S)[S-] 78627 [1,0,0,0,0,0|1,2,0]=4 9 B5R0.1 C[S@](=O)CCN AT24515 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.2 CCNCCS AT25561 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.2 CCOCC=O AT18655 [1,0,0,0,0,0|1,0,2]=4 12 B5R0.3 CC[C@H](F)CN D76437 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.3 CC[C@H](N)CF AC5314 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.3 CC[C@H](O)CN D72871 [1,0,0,0,0,0|1,0,2]=4 15 B5R0.3 O=C(CO)CBr AC6051 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.3 C#CCOC(=O)NO AT18211 [0,1,0,0,0,0|2,0,1]=4 17 B7R0.3 CCONC(=O)CO AT24923 [0,1,0,0,0,0|1,0,0]=2 18 B7R0.3 COC(=O)C#CCN AT20732 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.3 C\C=C(/C)CCCC T72329 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.3 O=C(CO)NCCO D86391 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.7 CCC[C@H](O)COC D77523 [0,1,0,0,0,0|1,0,2]=4 22 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,1,0,0,0,0|3,0,0]=4 23 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,1,0,0,0,0|3,0,0]=4 24 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,1,0,0,0,0|3,0,0]=4 25 B7R0.10 CON(C)C(=O)CF 78564 [0,1,0,0,0,0|3,0,0]=4 26 B7R1.1 CC[C@H]1CCCN1 RB4030 [0,0,0,1,0,0|2,0,1]=4 27 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,0,0,1,0,0|2,0,0]=3 28 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,0,0,1,0,0|2,0,0]=3 29 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,0,0,1,0,0|2,0,0]=3 30 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,0,0,1,0,0|2,0,0]=3 31 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,0,0,1,0,0|2,0,0]=3 32 B7R1.2 C[C@H]1CC[C@H](C)N1 32834 [0,0,0,1,0,0|2,0,1]=4 33 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,0,0,1,0,0|3,0,0]=4 34 B7R1.3 C=C1CCNCC1 D77655 [0,0,0,1,0,0|3,0,0]=4 35 B7R1.3 N[C@@H]1CCCCN1 F13375 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,0,0,1,0,0|2,0,0]=3 37 B7R1.4 C[C@H]1CCNC1=O D72756 [0,0,0,1,0,0|1,0,0]=2 38 B7R1.4 C[C@H]1CONC1=O D73580 [0,0,0,1,0,0|2,0,0]=3 39 B7R1.4 O=C1CCNC1=O AT24684 [0,0,0,1,0,0|2,0,1]=4 40 B7R1.5 CCO[C@H]1C[C@@H]1N AT11448 [0,0,0,1,0,0|2,0,1]=4 41 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,0,0,1,0,0|3,0,0]=4 42 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,0,0,1,0,0|3,0,0]=4 43 B7R1.22 O=CC(=O)C1CC1 D74797 [0,0,0,1,0,0|2,0,1]=4 44 B7R1.27 CC[C@]1(C)ON1C C11698 [0,0,0,1,0,0|2,0,1]=4 45 B6R0.4 CC(=O)CCCN C77428 [1,1,0,0,0,0|1,0,0]=3 46 B6R0.6 COCOCCN AC9200 [1,1,0,0,0,0|1,0,1]=4 47 B6R0.6 NCCOCCS AT12749 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.8 CCS(=N)(=O)CC AT25733 [1,1,0,0,0,0|1,0,0]=3 49 B8R0.2 COC(=O)[C@@H](C)[C@H](C)N 75023 [0,2,0,0,0,0|2,0,0]=4 50 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,2,0,0,0,0|2,0,0]=4 51 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,2,0,0,0,0|2,0,0]=4 52 B8R0.1 CCOC(=O)\C=C\CO AT14907 [0,2,0,0,0,0|0,0,1]=3 53 B8R0.1 N#CCC(=O)OCCN D76753 [0,2,0,0,0,0|0,0,1]=3 54 B8R0.1 N#CCC(=O)OCCN D76754 [0,2,0,0,0,0|0,0,1]=3 55 B8R0.1 NOCC(=O)NCCO AT10370 [0,2,0,0,0,0|2,0,0]=4 56 B8R0.3 C=C(CF)C(=O)OCC C91938 [0,2,0,0,0,0|0,0,1]=3 57 B8R0.3 CCOC(=O)C(C)=[N+]=[N-] AT25590 [0,2,0,0,0,0|0,0,1]=3 58 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [0,2,0,0,0,0|2,0,0]=4 59 B8R0.6 CCCCOC(=O)C=O 39366 [0,2,0,0,0,0|1,0,1]=4 60 B8R0.6 COC(=O)C#CCCO AT15754 [0,2,0,0,0,0|2,0,0]=4 61 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,2,0,0,0,0|2,0,0]=4 62 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,2,0,0,0,0|2,0,0]=4 63 B6R1.5 O=C1C[C@H](F)N1 D72810 [1,0,0,1,0,0|2,0,0]=4 64 B6R1.4 CC1CNC1C E72893 [1,0,0,1,0,0|1,0,1]=4 65 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [0,1,0,1,0,0|2,0,0]=4 66 B8R1.1 N#C[C@@H]1CCC(=O)N1 D72817 [0,1,0,1,0,0|1,0,1]=4 67 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [0,1,0,1,0,0|2,0,0]=4 68 B8R1.1 NC[C@H]1CNC(=O)O1 P14474 [0,1,0,1,0,0|1,0,0]=3 69 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [0,1,0,1,0,0|2,0,0]=4 70 B8R1.1 O=C1C=C[C@H](CBr)O1 AC6821 [0,1,0,1,0,0|0,0,2]=4 71 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [0,1,0,1,0,0|1,0,0]=3 72 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [0,1,0,1,0,0|1,0,0]=3 73 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [0,1,0,1,0,0|1,0,0]=3 74 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [0,1,0,1,0,0|2,0,0]=4 75 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [0,1,0,1,0,0|1,0,0]=3 76 B8R1.4 C[C@H]1C[C@@H](N)CCO1 D79497 [0,1,0,1,0,0|1,0,1]=4 77 B8R1.18 CC1=NC(C)C(C)S1 AT23987 [0,1,0,1,0,0|1,1,0]=4 78 B8R1.18 CN1C[C@@H](N)CC1=O AT19104 [0,1,0,1,0,0|2,0,0]=4 79 B8R1.18 CN1C[C@@H](N)CC1=O AT19105 [0,1,0,1,0,0|2,0,0]=4 80 B8R1.18 CN1C[C@@H](N)CC1=O AT23597 [0,1,0,1,0,0|2,0,0]=4 81 B8R1.18 CN1C[C@@H](N)CC1=O AT23598 [0,1,0,1,0,0|2,0,0]=4 82 B8R1.18 CN1C[C@@H](O)CC1=O AT19112 [0,1,0,1,0,0|2,0,0]=4 83 B8R1.18 CN1C[C@@H](O)CC1=O AT19115 [0,1,0,1,0,0|2,0,0]=4 84 B8R1.18 CN1C[C@@H](O)CC1=O AT19117 [0,1,0,1,0,0|2,0,0]=4 85 B8R1.18 CN1C[C@@H](S)CC1=O AT19213 [0,1,0,1,0,0|2,0,0]=4 86 B8R1.18 C[C@@H]1C[C@H](O)C(=O)N1 AT26252 [0,1,0,1,0,0|1,0,0]=3 87 B8R1.18 C[C@@H]1NC(=O)CC1=O D72747 [0,1,0,1,0,0|1,0,1]=4 88 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90246 [0,1,0,1,0,0|1,0,0]=3 89 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [0,1,0,1,0,0|1,0,1]=4 90 B8R1.40 COC(=O)C=C1CC1 AT21192 [0,1,0,1,0,0|2,0,0]=4 91 B8R1.40 NCC(=O)NC1CC1 D76973 [0,1,0,1,0,0|2,0,0]=4 92 B8R1.51 CC1(C)CSC(=O)N1 AT20223 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.51 CC1(C)NCC(=O)N1 F31287 [0,1,0,1,0,0|2,0,0]=4 94 B8R1.51 C[C@H]1CCS(=O)(=O)N1 AT12410 [0,1,0,1,0,0|2,0,0]=4 95 B8R1.51 O=C1CCC(F)(F)C1 C90742 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.2 C#C[C@@H]1CCCCO1 AT10034 [0,1,0,1,0,0|1,0,1]=4 97 B8R1.2 C#C[C@@H]1CCCCO1 AT10035 [0,1,0,1,0,0|1,0,1]=4 98 B8R1.2 C#C[C@@H]1CCCCO1 AT10036 [0,1,0,1,0,0|1,0,1]=4 99 B8R1.2 OCC1=CCCOC1 AT26645 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.3 C=C1CCC(O)CC1 AT15311 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,1,0,1,0,0|1,0,1]=4 102 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,1,0,1,0,0|0,0,0]=2 103 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,1,0,1,0,0|0,0,0]=2 104 B8R1.5 C[C@@H]1OCCN[C@@H]1C 90059 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.5 C[C@@H]1OCCN[C@@H]1C W15992 [0,1,0,1,0,0|1,0,1]=4 106 B8R1.5 N[C@H]1COCCC1=O E73090 [0,1,0,1,0,0|2,0,0]=4 107 B8R1.5 O=C1NCCC[C@@H]1O AT24626 [0,1,0,1,0,0|1,0,0]=3 108 B8R1.5 O=C1NCCC[C@@H]1O D77061 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.5 O=C1NCCOC1=O P10038 [0,1,0,1,0,0|1,0,1]=4 110 B8R1.10 OCCOC1CCC1 92926 [0,1,0,1,0,0|1,0,1]=4 111 B8R1.38 COC(=O)C1=CCC1 P16819 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.50 CN1CCC(=O)C1=O C77472 [0,1,0,1,0,0|2,0,0]=4 113 B8R1.50 CN1CC[C@H](N)C1=O P18866 [0,1,0,1,0,0|2,0,0]=4 114 B8R1.50 CN1CC[C@H](O)C1=O AT18767 [0,1,0,1,0,0|2,0,0]=4 115 B8R1.50 CN1CC[C@H](O)C1=O D76675 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,1,0,1,0,0|2,0,0]=4 117 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,1,0,1,0,0|2,0,0]=4 120 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.50 O=C1OC[C@H](O)[C@@H]1Br AC9565 [0,1,0,1,0,0|1,0,0]=3 122 B8R1.52 CC[C@]1(O)CCOC1 69115 [0,1,0,1,0,0|0,0,2]=4 123 B8R1.7 C[C@H](N)[C@@H]1CCCO1 W15865 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.7 C[C@H](O)[C@@H]1CCCO1 E72115 [0,1,0,1,0,0|1,0,1]=4 125 B8R1.19 C[C@H]1CCNS1(=O)=O AT12412 [0,1,0,1,0,0|2,0,0]=4 126 B8R1.19 C[C@]1(N)CCNC1=O AT19090 [0,1,0,1,0,0|1,0,0]=3 127 B8R1.19 C[C@]1(N)CONC1=O D73598 [0,1,0,1,0,0|2,0,0]=4 128 B8R1.19 C[C@]1(O)CCNC1=O 94941 [0,1,0,1,0,0|1,0,0]=3 129 B8R1.37 O=C(OCCl)C1CC1 D85989 [0,1,0,1,0,0|1,0,0]=3 130 B8R1.80 CCO[C@@]1(C)C[C@H]1N AT11450 [0,1,0,1,0,0|1,0,1]=4 131 B8R1.6 CCO[C@H]1C[C@@H](O)C1 AT13089 [0,1,0,1,0,0|1,0,1]=4 132 B8R1.6 CCO[C@H]1C[C@H](N)C1 P13634 [0,1,0,1,0,0|1,0,1]=4 133 B8R1.6 CCO[C@H]1C[C@H](O)C1 AT13088 [0,1,0,1,0,0|1,0,1]=4 134 B8R1.8 NCC[C@H]1CCCO1 AT11472 [0,1,0,1,0,0|1,0,1]=4 135 B8R1.11 CC[C@@H]1NCCC1=O AT25614 [0,1,0,1,0,0|1,0,0]=3 136 B8R1.11 CN[C@H]1CCNC1=O AT19094 [0,1,0,1,0,0|1,0,0]=3 137 B8R1.11 C[C@@H]1OCC[C@@H]1CN 73022 [0,1,0,1,0,0|1,0,1]=4 138 B8R1.11 O=C1CCCN1CO D86008 [0,1,0,1,0,0|2,0,0]=4 139 B8R1.39 CC1(C(=O)CBr)CC1 AT13305 [0,1,0,1,0,0|2,0,0]=4 140 B8R1.60 CCC1(CC)CCO1 E72916 [0,1,0,1,0,0|1,0,1]=4 141 B8R2.18 O=C1CC2OC2C1 60055 [0,0,0,2,0,0|2,0,0]=4 142 B8R2.38 O=C1CC[C@@H]2C[C@H]12 E73217 [0,0,0,2,0,0|1,0,0]=3 143 B8R2.38 O=C1NCC2CC12 P20911 [0,0,0,2,0,0|1,0,0]=3 144 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11600 [0,0,0,2,0,0|1,0,0]=3 145 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,2,0,0|0,0,0]=2