0 B6R1.2 Br[C@H]1CCNC1 D87521 [0,0,0,0,0,0|2,0,1]=3 1 B6R1.2 CC1=NNCC1 D76466 [0,0,0,0,0,0|3,0,0]=3 2 B6R1.2 CN1CC=CC1 A10777 [0,0,0,0,0,0|3,0,1]=4 3 B6R1.2 NC1=NSN=C1 AT12134 [0,0,0,0,0,0|3,0,1]=4 4 B6R1.2 O=C1C=COC1 D75288 [0,0,0,0,0,0|0,1,2]=3 5 B6R1.2 O=C1NC=CO1 C74434 [0,0,0,0,0,0|3,0,1]=4 6 B7R1.1 C#C[C@H]1CCNC1 D72931 [0,1,0,0,0,0|2,0,1]=4 7 B7R1.1 C#C[C@H]1CCOC1 AT10097 [0,1,0,0,0,0|1,1,1]=4 8 B7R1.1 C#C[C@H]1CCOC1 AT10098 [0,1,0,0,0,0|1,1,1]=4 9 B7R1.1 C=CN1CCCC1 C11100 [0,1,0,0,0,0|3,0,0]=4 10 B7R1.1 FC[C@H]1CCNC1 AT23179 [0,1,0,0,0,0|2,0,1]=4 11 B7R1.1 NO[C@H]1CCOC1 97657 [0,1,0,0,0,0|0,1,2]=4 12 B7R1.1 O=CC1=NSN=C1 AT12124 [0,1,0,0,0,0|2,0,1]=4 13 B7R1.1 O=C[C@@H]1CCCO1 98506 [0,1,0,0,0,0|2,0,1]=4 14 B7R1.1 O=C[C@@H]1CCCO1 98507 [0,1,0,0,0,0|2,0,1]=4 15 B7R1.1 O=C[C@H]1CCOC1 58457 [0,1,0,0,0,0|0,1,1]=3 16 B7R1.1 O=C[C@H]1CCOC1 58458 [0,1,0,0,0,0|0,1,1]=3 17 B7R1.1 OCC1=NOCC1 92945 [0,1,0,0,0,0|1,1,1]=4 18 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13012 [0,1,0,0,0,0|1,0,2]=4 19 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,0,0,0|1,0,0]=2 20 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,0,0,0|1,0,0]=2 21 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,0,0,0|1,0,0]=2 22 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,0,0,0|1,0,0]=2 23 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,0,0,0|1,0,0]=2 24 B7R1.2 C[C@H]1C[C@@H](C)CN1 87739 [0,1,0,0,0,0|2,0,1]=4 25 B7R1.2 C[C@H]1C[C@@H](C)CN1 87744 [0,1,0,0,0,0|2,0,1]=4 26 B7R1.2 C[C@H]1C[C@H](O)CN1 F13847 [0,1,0,0,0,0|1,0,2]=4 27 B7R1.2 NC1CCC(F)C1 E72865 [0,1,0,0,0,0|2,0,1]=4 28 B7R1.2 N[C@@H]1CC[C@H](F)C1 W15419 [0,1,0,0,0,0|2,0,1]=4 29 B7R1.2 N[C@@H]1CC[C@H](F)C1 W19686 [0,1,0,0,0,0|2,0,1]=4 30 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,1,0,0,0,0|2,0,0]=3 31 B7R1.2 N[C@H]1CC[C@H](F)C1 73245 [0,1,0,0,0,0|2,0,1]=4 32 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,0,0,0|0,0,1]=2 33 B7R1.4 CC1CNCC1N AT23640 [0,1,0,0,0,0|2,0,1]=4 34 B7R1.4 CC1NCCC1O 94946 [0,1,0,0,0,0|1,0,2]=4 35 B7R1.4 CC1NCCC1O AT22499 [0,1,0,0,0,0|1,0,2]=4 36 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [0,1,0,0,0,0|0,1,2]=4 37 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,0,0,0|1,0,0]=2 38 B7R1.4 C[C@@H]1NCC[C@@H]1O AT22514 [0,1,0,0,0,0|1,0,2]=4 39 B7R1.4 C[C@@H]1NCC[C@@H]1O C90248 [0,1,0,0,0,0|1,0,2]=4 40 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,0,0,0|2,0,0]=3 41 B7R1.4 C[C@H]1CNC[C@@H]1N AT23637 [0,1,0,0,0,0|2,0,1]=4 42 B7R1.4 C[C@H]1CNC[C@@H]1N AT23638 [0,1,0,0,0,0|2,0,1]=4 43 B7R1.4 C[C@H]1CNC[C@@H]1N AT23639 [0,1,0,0,0,0|2,0,1]=4 44 B7R1.4 C[C@H]1CNC[C@@H]1O P12669 [0,1,0,0,0,0|1,0,2]=4 45 B7R1.4 C[C@H]1COC[C@@H]1N D72913 [0,1,0,0,0,0|1,1,1]=4 46 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,0,0,0|1,1,0]=3 47 B7R1.4 C[C@H]1NCC[C@@H]1O AT23994 [0,1,0,0,0,0|1,0,2]=4 48 B7R1.4 NC1COCC1F E72312 [0,1,0,0,0,0|1,1,1]=4 49 B7R1.4 N[C@@H]1CNC[C@@H]1F D75765 [0,1,0,0,0,0|2,0,1]=4 50 B7R1.4 N[C@@H]1COC[C@@H]1F D72819 [0,1,0,0,0,0|1,1,1]=4 51 B7R1.4 N[C@@H]1CSC[C@@H]1O D72825 [0,1,0,0,0,0|0,0,2]=3 52 B7R1.4 N[C@H]1CCC[C@H]1N F16268 [0,1,0,0,0,0|2,0,1]=4 53 B7R1.4 N[C@H]1COC[C@@H]1O AT26726 [0,1,0,0,0,0|0,1,2]=4 54 B7R1.4 N[C@H]1CSC[C@@H]1O D72826 [0,1,0,0,0,0|0,0,2]=3 55 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,0,0,0|1,0,1]=3 56 B7R1.14 C[C@]1(F)CCNC1 P12925 [0,1,0,0,0,0|2,0,1]=4 57 B7R1.14 C[C@]1(N)CCNC1 F13099 [0,1,0,0,0,0|2,0,1]=4 58 B7R1.14 C[C@]1(N)CCNC1 F14416 [0,1,0,0,0,0|2,0,1]=4 59 B7R1.14 O=S1(=O)CCC=N1 38085 [0,1,0,0,0,0|3,0,0]=4 60 B5R0.1 C=C(C)C#CC AT18764 [0,0,1,0,0,0|2,0,1]=4 61 B5R0.1 CNC[C@H](C)O C77457 [0,0,1,0,0,0|1,0,2]=4 62 B5R0.1 COCC(=N)N D87837 [0,0,1,0,0,0|2,1,0]=4 63 B5R0.1 C[C@H](F)CCN D76461 [0,0,1,0,0,0|2,0,1]=4 64 B5R0.1 C[C@H](N)CCF AT11794 [0,0,1,0,0,0|2,0,1]=4 65 B5R0.1 C[C@H](O)CCN D77178 [0,0,1,0,0,0|1,0,2]=4 66 B5R0.1 C[S@](=O)CCN AT24515 [0,0,1,0,0,0|2,0,0]=3 67 B5R0.2 C=CCNOC AT24925 [0,0,1,0,0,0|2,1,0]=4 68 B5R0.2 CCNCCS AT25561 [0,0,1,0,0,0|1,1,1]=4 69 B5R0.2 CCOCC=O AT18655 [0,0,1,0,0,0|0,1,0]=2 70 B5R0.2 CNCCCF AT22549 [0,0,1,0,0,0|2,0,1]=4 71 B5R0.2 CSSCCN AT25568 [0,0,1,0,0,0|2,0,1]=4 72 B5R0.2 O=CCCCBr AT24507 [0,0,1,0,0,0|2,0,0]=3 73 B5R0.2 [C-]#[N+]CCSC AT25542 [0,0,1,0,0,0|2,0,0]=3 74 B5R0.3 CC[C@H](F)CN D76437 [0,0,1,0,0,0|2,0,1]=4 75 B5R0.3 CC[C@H](N)CF AC5314 [0,0,1,0,0,0|2,0,1]=4 76 B5R0.3 CC[C@H](O)CN D72871 [0,0,1,0,0,0|1,0,2]=4 77 B5R0.3 O=C(CO)CBr AC6051 [0,0,1,0,0,0|1,1,0]=3 78 B7R2.11 C1NC2CC1C2 P12110 [0,0,0,1,0,0|2,0,1]=4 79 B7R2.13 C1CC2NC2C1 AT21516 [0,0,0,1,0,0|2,0,1]=4 80 B7R2.13 C1C[C@@H]2C[C@@H]2N1 D72941 [0,0,0,1,0,0|2,0,1]=4 81 B7R2.13 C1C[C@@H]2C[C@@H]2N1 D75836 [0,0,0,1,0,0|2,0,1]=4 82 B5R1.2 C[C@H]1CCN1 S11047 [0,0,0,0,1,0|2,0,1]=4 83 B5R1.2 SC1CCC1 AT12396 [0,0,0,0,1,0|0,1,1]=3 84 B5R1.2 [18F]C1CNC1 AT24717 [0,0,0,0,1,0|2,0,1]=4 85 B7R1.3 C=C1CCNCC1 D77655 [0,0,0,0,0,1|2,0,0]=3 86 B7R1.3 C[C@H]1CNCCS1 AT10752 [0,0,0,0,0,1|2,0,1]=4 87 B7R1.3 C[C@H]1CSCCN1 AT10757 [0,0,0,0,0,1|1,0,1]=3 88 B7R1.3 N[C@@H]1CC=CCC1 AT10535 [0,0,0,0,0,1|2,0,1]=4 89 B7R1.3 N[C@@H]1CC=CCC1 AT10537 [0,0,0,0,0,1|2,0,1]=4 90 B7R1.3 N[C@@H]1CCCCN1 F13375 [0,0,0,0,0,1|2,0,1]=4 91 B6R0.1 COCC(=O)CBr AT12825 [0,1,1,0,0,0|0,1,0]=3 92 B6R0.1 NCCC(=O)NO AT14832 [0,1,1,0,0,0|2,0,0]=4 93 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,1,1,0,0,0|2,0,0]=4 94 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,1,1,0,0,0|2,0,0]=4 95 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,1,1,0,0,0|2,0,0]=4 96 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,1,1,0,0,0|2,0,0]=4 97 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,1,1,0,0,0|2,0,0]=4 98 B6R0.4 CC(=O)CCCN C77428 [0,1,1,0,0,0|1,0,0]=3 99 B6R0.6 CSCCN=C=O AT25543 [0,1,1,0,0,0|0,0,1]=3 100 B6R0.6 O=CNCCCF AT22548 [0,1,1,0,0,0|2,0,0]=4 101 B6R0.8 CCS(=N)(=O)CC AT25733 [0,1,1,0,0,0|2,0,0]=4 102 B6R1.4 CC1CCC1N AT10478 [0,1,0,0,1,0|1,0,1]=4 103 B6R1.4 CC1CCC1O AC8042 [0,1,0,0,1,0|0,0,2]=4 104 B6R1.4 NN1CCC1=O 33382 [0,1,0,0,1,0|1,0,0]=3 105 B6R1.4 N[C@@H]1CC[C@@H]1O P20950 [0,1,0,0,1,0|0,0,2]=4 106 B6R1.4 N[C@@H]1CC[C@@H]1O P20953 [0,1,0,0,1,0|0,0,2]=4 107 B6R1.4 N[C@H]1CCC1=O AT24523 [0,1,0,0,1,0|0,0,0]=2 108 B6R1.4 N[C@H]1CNC1=O P16451 [0,1,0,0,1,0|1,0,0]=3 109 B6R1.4 N[C@H]1CNC1=O P18336 [0,1,0,0,1,0|1,0,0]=3 110 B6R1.4 O=C1CC[C@@H]1O 94997 [0,1,0,0,1,0|0,0,0]=2 111 B6R1.4 O=C1NC[C@@H]1O D77141 [0,1,0,0,1,0|1,0,0]=3 112 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [0,1,0,0,1,0|0,0,2]=4 113 B6R1.5 NC1CC(N)C1 AT13082 [0,1,0,0,1,0|1,0,1]=4 114 B6R1.5 N[C@H]1C[C@@H](N)C1 P12910 [0,1,0,0,1,0|1,0,1]=4 115 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,1,0,0,1,0|1,0,0]=3 116 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,1,0,0,1,0|0,0,2]=4 117 B6R1.5 OC1CC(Br)C1 AT17315 [0,1,0,0,1,0|0,0,2]=4 118 B6R1.5 O[C@H]1C[C@@H](Br)C1 AT12399 [0,1,0,0,1,0|0,0,2]=4 119 B6R1.5 O[C@H]1C[C@@H](F)C1 P12413 [0,1,0,0,1,0|0,0,2]=4 120 B6R1.5 O[C@H]1C[C@H](Cl)C1 AT13084 [0,1,0,0,1,0|0,0,2]=4 121 B6R1.6 CNC1CSC1 AT25559 [0,1,0,0,1,0|1,0,1]=4 122 B6R1.6 NOC1CCC1 97654 [0,1,0,0,1,0|0,0,2]=4 123 B6R1.6 O=CC1CSC1 AT24592 [0,1,0,0,1,0|0,0,1]=3 124 B6R1.6 OCC1CSC1 P14098 [0,1,0,0,1,0|0,0,2]=4 125 B6R1.10 CC1(N)CSC1 P12309 [0,1,0,0,1,0|1,0,1]=4 126 B8R1.2 O=C[C@H]1CCCOC1 AT10090 [0,1,0,0,0,1|0,1,1]=4 127 B8R1.2 O=C[C@H]1CCCOC1 AT10091 [0,1,0,0,0,1|0,1,1]=4 128 B8R1.2 O=NN1CCNCC1 D76638 [0,1,0,0,0,1|2,0,0]=4 129 B8R1.2 OCC1=CCCOC1 AT26645 [0,1,0,0,0,1|0,1,1]=4 130 B8R1.2 OC[C@H]1CSCCN1 AT25274 [0,1,0,0,0,1|0,0,2]=4 131 B8R1.3 C=C1CCC(O)CC1 AT15311 [0,1,0,0,0,1|2,0,0]=4 132 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,1,0,0,0,1|1,0,1]=4 133 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,1,0,0,0,1|1,0,0]=3 134 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,1,0,0,0,1|1,0,0]=3 135 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [0,1,0,0,0,1|0,1,0]=3 136 B8R1.5 CC1CSCCC1N 70873 [0,1,0,0,0,1|1,0,1]=4 137 B8R1.5 N[C@H]1COCCC1=O E73090 [0,1,0,0,0,1|0,1,0]=3 138 B8R1.5 O=C1NCCC=C1Br AC9842 [0,1,0,0,0,1|1,0,1]=4 139 B8R1.5 O=C1NCCC=C1Cl 88829 [0,1,0,0,0,1|1,0,1]=4 140 B8R1.5 O=C1NCCC[C@@H]1O AT24626 [0,1,0,0,0,1|1,0,0]=3 141 B8R1.5 O=C1NCCC[C@@H]1O D77061 [0,1,0,0,0,1|1,0,0]=3 142 B8R1.5 O=C1NCCOC1=O P10038 [0,1,0,0,0,1|0,1,1]=4 143 B8R1.72 CC1(C)CSCCN1 AT10787 [0,1,0,0,0,1|1,0,1]=4 144 B8R1.72 N=S1(=O)CCNCC1 C77413 [0,1,0,0,0,1|2,0,0]=4 145 B8R1.72 N=S1(=O)CCNCC1 C90199 [0,1,0,0,0,1|2,0,0]=4 146 B8R1.1 CO[C@@H]1C=CC(=O)C1 AT12708 [0,2,0,0,0,0|1,0,1]=4 147 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [0,2,0,0,0,0|2,0,0]=4 148 B8R1.1 N#C[C@@H]1CCC(=O)N1 D72817 [0,2,0,0,0,0|2,0,0]=4 149 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [0,2,0,0,0,0|2,0,0]=4 150 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [0,2,0,0,0,0|2,0,0]=4 151 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [0,2,0,0,0,0|1,0,0]=3 152 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [0,2,0,0,0,0|1,0,0]=3 153 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [0,2,0,0,0,0|2,0,0]=4 154 B8R1.8 O=CC[C@H]1CCOC1 E72813 [0,2,0,0,0,0|0,1,1]=4 155 B8R1.11 CC[C@@H]1NCCC1=O AT25614 [0,2,0,0,0,0|1,0,0]=3 156 B8R1.11 CN[C@H]1CCNC1=O AT19094 [0,2,0,0,0,0|2,0,0]=4 157 B8R1.11 O=C1CCCN1CO D86008 [0,2,0,0,0,0|2,0,0]=4 158 B8R1.18 CN1C[C@@H](N)CC1=O AT19104 [0,2,0,0,0,0|2,0,0]=4 159 B8R1.18 CN1C[C@@H](N)CC1=O AT19105 [0,2,0,0,0,0|2,0,0]=4 160 B8R1.18 CN1C[C@@H](N)CC1=O AT23597 [0,2,0,0,0,0|2,0,0]=4 161 B8R1.18 CN1C[C@@H](N)CC1=O AT23598 [0,2,0,0,0,0|2,0,0]=4 162 B8R1.18 CN1C[C@@H](O)CC1=O AT19112 [0,2,0,0,0,0|2,0,0]=4 163 B8R1.18 CN1C[C@@H](O)CC1=O AT19115 [0,2,0,0,0,0|2,0,0]=4 164 B8R1.18 CN1C[C@@H](O)CC1=O AT19117 [0,2,0,0,0,0|2,0,0]=4 165 B8R1.18 CN1C[C@@H](S)CC1=O AT19213 [0,2,0,0,0,0|2,0,0]=4 166 B8R1.18 C[C@@H]1C[C@H](O)C(=O)N1 AT26252 [0,2,0,0,0,0|2,0,0]=4 167 B8R1.18 C[C@@H]1NC(=O)CC1=O D72747 [0,2,0,0,0,0|1,0,1]=4 168 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90246 [0,2,0,0,0,0|2,0,0]=4 169 B8R1.18 N[C@H]1CC(=O)NC1=O AT18961 [0,2,0,0,0,0|2,0,0]=4 170 B8R1.18 N[C@H]1CC(=O)NC1=O AT18962 [0,2,0,0,0,0|2,0,0]=4 171 B8R1.18 N[C@H]1CC(=O)NC1=O AT18963 [0,2,0,0,0,0|2,0,0]=4 172 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [0,2,0,0,0,0|2,0,0]=4 173 B8R1.50 CN1CCC(=O)C1=O C77472 [0,2,0,0,0,0|1,0,1]=4 174 B8R1.50 CN1CC[C@H](N)C1=O P18866 [0,2,0,0,0,0|2,0,0]=4 175 B8R1.50 CN1CC[C@H](O)C1=O AT18767 [0,2,0,0,0,0|2,0,0]=4 176 B8R1.50 CN1CC[C@H](O)C1=O D76675 [0,2,0,0,0,0|2,0,0]=4 177 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,2,0,0,0,0|2,0,0]=4 178 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,2,0,0,0,0|2,0,0]=4 179 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,2,0,0,0,0|2,0,0]=4 180 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,2,0,0,0,0|2,0,0]=4 181 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,2,0,0,0,0|2,0,0]=4 182 B8R1.50 O=C1OC[C@H](O)[C@@H]1Br AC9565 [0,2,0,0,0,0|2,0,0]=4 183 B8R1.51 CC1(C)CC(=O)NO1 D73554 [0,2,0,0,0,0|1,1,0]=4 184 B8R1.51 CC1(C)NCC(=O)N1 F31287 [0,2,0,0,0,0|2,0,0]=4 185 B8R1.51 O=C1CCC(F)(F)C1 C90742 [0,2,0,0,0,0|1,0,0]=3 186 B8R1.19 C[C@]1(N)CCNC1=O AT19090 [0,2,0,0,0,0|2,0,0]=4 187 B8R1.19 C[C@]1(N)CONC1=O D73598 [0,2,0,0,0,0|1,1,0]=4 188 B8R1.19 C[C@]1(O)CCNC1=O 94941 [0,2,0,0,0,0|2,0,0]=4 189 B8R2.18 O=C1CC2OC2C1 60055 [0,0,0,1,0,1|0,1,0]=3 190 B8R2.34 C1S[C@@H]2CN[C@H]1C2 E72914 [0,0,0,1,0,1|1,0,1]=4 191 B8R2.38 O=C1CC[C@@H]2C[C@H]12 E73217 [0,0,0,1,0,1|1,0,0]=3 192 B8R2.38 O=C1NCC2CC12 P20911 [0,0,0,1,0,1|1,0,0]=3 193 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11600 [0,0,0,1,0,1|1,0,0]=3 194 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,1,0,1|1,0,0]=3 195 B8R2.7 NC12CSC(C1)C2 AT11744 [0,1,0,1,0,0|1,0,1]=4 196 B4R1.2 SC1CC1 C91321 [0,0,0,0,2,0|0,1,1]=4