0 B8R1.22 C[C@H]1CCNCCN1 91998 [0,0,0,0,0,0|2,0,1]=3 1 B8R1.22 C[C@H]1CCNCCN1 91999 [0,0,0,0,0,0|2,0,1]=3 2 B8R1.22 C[C@H]1CCOCCN1 33399 [0,0,0,0,0,0|2,0,1]=3 3 B8R1.22 C[C@H]1CNCCCN1 D76103 [0,0,0,0,0,0|2,0,1]=3 4 B8R1.22 C[C@H]1COCCCN1 AT11439 [0,0,0,0,0,0|2,0,1]=3 5 B8R1.22 C[C@H]1COCCCN1 AT11440 [0,0,0,0,0,0|2,0,1]=3 6 B8R1.22 F[C@H]1CCCCNC1 72488 [0,0,0,0,0,0|3,0,1]=4 7 B8R1.22 F[C@H]1CCCCNC1 AT25232 [0,0,0,0,0,0|3,0,1]=4 8 B8R1.22 F[C@H]1CCCCNC1 AT25234 [0,0,0,0,0,0|3,0,1]=4 9 B8R1.22 O[C@H]1CCCCNC1 AT25228 [0,0,0,0,0,0|2,0,2]=4 10 B8R1.22 O[C@H]1CCCCNC1 AT25231 [0,0,0,0,0,0|2,0,2]=4 11 B8R1.22 O[C@H]1CCCNCC1 AT25235 [0,0,0,0,0,0|2,0,2]=4 12 B8R1.22 O[C@H]1CCCNCC1 AT25242 [0,0,0,0,0,0|2,0,2]=4 13 B8R1.22 SC1CCCCCC1 D76599 [0,0,0,0,0,0|1,1,1]=3 14 B9R1.5 N[C@H]1COCCNC1=O 57966 [0,1,0,0,0,0|1,0,0]=2 15 B9R1.5 O[C@H]1CCCCC[C@@H]1O D88147 [0,1,0,0,0,0|1,0,2]=4 16 B9R1.48 C[C@H]1CC(=O)NCCN1 12217 [0,1,0,0,0,0|1,0,0]=2 17 B9R1.48 C[C@H]1CC(=O)NCCN1 92001 [0,1,0,0,0,0|1,0,0]=2 18 B9R1.48 N[C@H]1CCCNC(=O)C1 F19647 [0,1,0,0,0,0|0,0,0]=1 19 B7R0.1 C#CCCCCCN D76475 [0,0,1,0,0,0|1,0,1]=3 20 B7R0.1 NCCCNCCS W12622 [0,0,1,0,0,0|1,1,1]=4 21 B7R0.3 CCONC(=O)CO AT24923 [0,0,1,0,0,0|2,0,0]=3 22 B7R0.3 C\C=C(/C)CCCC T72329 [0,0,1,0,0,0|2,0,0]=3 23 B7R0.3 O=C(CO)NCCO D86391 [0,0,1,0,0,0|2,0,0]=3 24 B7R0.4 CCCCC[13C](=O)O 41454 [0,0,1,0,0,0|1,0,0]=2 25 B7R0.4 C[S@](=O)CCCCN AT23964 [0,0,1,0,0,0|3,0,0]=4 26 B7R0.4 NCCCCC(N)=O D77059 [0,0,1,0,0,0|1,0,0]=2 27 B7R0.4 O=C(O)COCCBr C70239 [0,0,1,0,0,0|3,0,0]=4 28 B7R0.4 O=C(O)COCCF AT25496 [0,0,1,0,0,0|3,0,0]=4 29 B9R2.7 O=C1CC2CNCC12 D72828 [0,0,0,1,0,0|2,0,0]=3 30 B9R2.7 O=C1C[C@@H]2COC[C@H]12 AT20274 [0,0,0,1,0,0|2,0,0]=3 31 B9R2.20 O=C1NC[C@@H]2CC[C@H]12 AT20240 [0,0,0,1,0,0|0,0,0]=1 32 B9R2.20 O=C1OC[C@@H]2CC[C@H]12 E72542 [0,0,0,1,0,0|1,0,0]=2 33 B9R2.21 O=C1CC2CC2CN1 P19558 [0,0,0,1,0,0|0,0,0]=1 34 B9R2.33 NC1CC2CCC2C1 51188 [0,0,0,1,0,0|2,0,1]=4 35 B9R2.33 O=C1CC2CCC2C1 E72896 [0,0,0,1,0,0|1,0,0]=2 36 B9R2.123 NC1C2CCCCC12 AT23098 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.3 C=C1CCNCC1 D77655 [0,0,0,0,1,0|2,0,0]=3 38 B7R1.3 C[C@H]1CSCCN1 AT10757 [0,0,0,0,1,0|2,0,1]=4 39 B7R1.3 N[C@@H]1CCCCN1 F13375 [0,0,0,0,1,0|1,0,1]=3 40 B6R0.6 NCCOCCS AT12749 [1,0,1,0,0,0|1,1,0]=4 41 B6R0.6 NNCCCCO AB9420 [1,0,1,0,0,0|1,0,1]=4 42 B6R0.6 O=CNCCCF AT22548 [1,0,1,0,0,0|1,0,0]=3 43 B6R0.1 COCC(=O)CBr AT12825 [1,0,1,0,0,0|2,0,0]=4 44 B6R0.1 NCCC(=O)NO AT14832 [1,0,1,0,0,0|2,0,0]=4 45 B6R0.4 CC(=O)CCCN C77428 [1,0,1,0,0,0|1,0,0]=3 46 B8R0.4 C#CCCCCCCN AT24987 [0,1,1,0,0,0|1,0,1]=4 47 B8R0.4 C#CCCCCCCN D76981 [0,1,1,0,0,0|1,0,1]=4 48 B8R0.6 CCCCOC(=O)C=O 39366 [0,1,1,0,0,0|2,0,0]=4 49 B8R0.7 CC(=O)NCCCON D77273 [0,1,1,0,0,0|2,0,0]=4 50 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [0,1,1,0,0,0|2,0,0]=4 51 B8R0.8 CCCCC(=O)C(=O)[O-] D88060 [0,1,1,0,0,0|2,0,0]=4 52 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,1,1,0,0,0|1,0,0]=3 53 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,1,1,0,0,0|2,0,0]=4 54 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,1,1,0,0,0|2,0,0]=4 55 B8R0.5 NCC[C@H](O)CC(=O)O W16189 [0,1,1,0,0,0|2,0,0]=4 56 B8R0.21 CCCCNS(N)(=O)=O D76849 [0,1,1,0,0,0|2,0,0]=4 57 B8R1.2 CC[C@H]1CCCCN1 I11451 [0,1,0,0,1,0|1,0,1]=4 58 B8R1.2 FC[C@H]1CCCCN1 P14250 [0,1,0,0,1,0|1,0,1]=4 59 B8R1.2 N#C[C@@H]1CCCCN1 P10260 [0,1,0,0,1,0|1,0,1]=4 60 B8R1.2 N#C[C@@H]1CCCCN1 P14176 [0,1,0,0,1,0|1,0,1]=4 61 B8R1.2 N#C[C@@H]1CCCCN1 P17878 [0,1,0,0,1,0|1,0,1]=4 62 B8R1.2 O=C[C@H]1CCCOC1 AT10090 [0,1,0,0,1,0|1,0,1]=4 63 B8R1.2 O=C[C@H]1CCCOC1 AT10091 [0,1,0,0,1,0|1,0,1]=4 64 B8R1.2 O=NN1CCNCC1 D76638 [0,1,0,0,1,0|2,0,0]=4 65 B8R1.3 C=C1CCC(O)CC1 AT15311 [0,1,0,0,1,0|1,0,0]=3 66 B8R1.3 C[C@@H]1CC[C@H](O)CN1 W10035 [0,1,0,0,1,0|1,0,1]=4 67 B8R1.3 C[C@H]1CC[C@H](C)CC1 F10496 [0,1,0,0,1,0|1,0,1]=4 68 B8R1.3 C[C@H]1CC[C@H](O)CN1 73247 [0,1,0,0,1,0|1,0,1]=4 69 B8R1.3 C[C@H]1CC[C@H](O)CN1 W10034 [0,1,0,0,1,0|1,0,1]=4 70 B8R1.3 C[C@H]1CC[C@H](O)CN1 W11753 [0,1,0,0,1,0|1,0,1]=4 71 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,1,0,0,1,0|1,0,0]=3 72 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,1,0,0,1,0|1,0,0]=3 73 B8R1.3 OC1CCC(S)CC1 D76598 [0,1,0,0,1,0|0,0,2]=4 74 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [0,1,0,0,1,0|1,0,0]=3 75 B8R1.4 C[C@H]1CCC[C@H](N)C1 94624 [0,1,0,0,1,0|1,0,1]=4 76 B8R1.4 N[C@@H]1CCC[C@H](F)C1 P18319 [0,1,0,0,1,0|1,0,1]=4 77 B8R1.4 N[C@@H]1CCC[C@H](O)C1 W10001 [0,1,0,0,1,0|0,0,2]=4 78 B8R1.4 N[C@H]1CCC[C@H](O)C1 W10002 [0,1,0,0,1,0|0,0,2]=4 79 B8R1.5 C[C@@H]1CCCC[C@@H]1N FD10501 [0,1,0,0,1,0|1,0,1]=4 80 B8R1.5 NC1CCCCC1F 72734 [0,1,0,0,1,0|1,0,1]=4 81 B8R1.5 N[C@H]1COCCC1=O E73090 [0,1,0,0,1,0|1,0,0]=3 82 B8R1.5 O=C1NCCC=C1Br AC9842 [0,1,0,0,1,0|0,0,2]=4 83 B8R1.5 O=C1NCCC=C1Cl 88829 [0,1,0,0,1,0|0,0,2]=4 84 B8R1.5 O=C1NCCC[C@@H]1O AT24626 [0,1,0,0,1,0|0,0,0]=2 85 B8R1.5 O=C1NCCC[C@@H]1O D77061 [0,1,0,0,1,0|0,0,0]=2 86 B8R1.5 O=C1NCCOC1=O P10038 [0,1,0,0,1,0|1,0,1]=4 87 B8R1.72 CC1(C)CCCCN1 AT24207 [0,1,0,0,1,0|1,0,1]=4 88 B8R1.72 N=S1(=O)CCNCC1 C77413 [0,1,0,0,1,0|2,0,0]=4 89 B8R1.72 N=S1(=O)CCNCC1 C90199 [0,1,0,0,1,0|2,0,0]=4 90 B10R1.302 O=C1CCCC(F)(F)CC1 AC9081 [0,2,0,0,0,0|1,0,0]=3 91 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98555 [0,2,0,0,0,0|0,0,1]=3 92 B10R1.348 O=C(O)[C@@H]1CCCCCN1 98556 [0,2,0,0,0,0|0,0,1]=3 93 B8R1.8 BrCC[C@H]1CCCN1 C77427 [0,0,1,1,0,0|1,0,1]=4 94 B8R1.8 NCC[C@H]1CCCO1 AT11472 [0,0,1,1,0,0|0,0,2]=4 95 B8R1.8 O=CC[C@H]1CCOC1 E72813 [0,0,1,1,0,0|2,0,0]=4 96 B8R1.11 CC[C@@H]1NCCC1=O AT25614 [0,0,1,1,0,0|2,0,0]=4 97 B8R1.11 CN[C@H]1CCNC1=O AT19094 [0,0,1,1,0,0|1,0,0]=3 98 B8R1.11 N#C[C@@H]1CCC[C@@H]1N P12194 [0,0,1,1,0,0|1,0,1]=4 99 B8R1.11 N[C@H]1CCC[C@@H]1CO AT21376 [0,0,1,1,0,0|0,0,2]=4 100 B8R1.11 N[C@H]1CCC[C@@H]1CO AT21377 [0,0,1,1,0,0|0,0,2]=4 101 B8R1.11 O=C1CCCN1CO D86008 [0,0,1,1,0,0|2,0,0]=4 102 B8R1.13 COCC1CCC1N AT20685 [0,0,1,1,0,0|2,0,0]=4 103 B8R1.17 COC[C@H]1C[C@@H]1CN AT20748 [0,0,1,1,0,0|2,0,0]=4 104 B8R1.17 COC[C@H]1C[C@@H]1CN AT20754 [0,0,1,1,0,0|2,0,0]=4 105 B8R1.17 NCCC1CC1CO AT22591 [0,0,1,1,0,0|0,0,2]=4 106 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [0,0,1,1,0,0|1,0,0]=3 107 B8R1.1 N#C[C@@H]1CCC(=O)N1 D72817 [0,0,1,1,0,0|1,0,1]=4 108 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [0,0,1,1,0,0|1,0,0]=3 109 B8R1.1 NC[C@H]1CNC(=O)O1 P14474 [0,0,1,1,0,0|2,0,0]=4 110 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [0,0,1,1,0,0|2,0,0]=4 111 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [0,0,1,1,0,0|1,0,0]=3 112 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [0,0,1,1,0,0|2,0,0]=4 113 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [0,0,1,1,0,0|2,0,0]=4 114 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [0,0,1,1,0,0|1,0,0]=3 115 B8R1.40 NCC(=O)NC1CC1 D76973 [0,0,1,1,0,0|1,0,0]=3 116 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,0,1,1,0,0|1,0,0]=3 117 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,0,1,1,0,0|2,0,0]=4 118 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,0,1,1,0,0|2,0,0]=4 119 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,0,1,1,0,0|2,0,0]=4 120 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,0,1,1,0,0|2,0,0]=4 121 B8R1.6 CCOC1CC(=O)C1 D75215 [0,0,1,1,0,0|2,0,0]=4 122 B8R1.7 CC(=O)[C@@H]1CCCO1 74399 [0,0,1,1,0,0|2,0,0]=4 123 B8R1.19 C[C@H]1CCNS1(=O)=O AT12412 [0,0,1,1,0,0|2,0,0]=4 124 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,1,1,0,0|1,0,0]=3 125 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P12531 [0,0,1,1,0,0|2,0,0]=4 126 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P14183 [0,0,1,1,0,0|2,0,0]=4 127 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P12530 [0,0,1,1,0,0|2,0,0]=4 128 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P14693 [0,0,1,1,0,0|2,0,0]=4 129 B8R1.31 O=C(O)C1CCC1O D74978 [0,0,1,1,0,0|2,0,0]=4 130 B8R1.34 O=C(O)CN1CCC1 D96863 [0,0,1,1,0,0|2,0,0]=4 131 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [0,0,1,1,0,0|2,0,0]=4 132 B8R1.35 O=C(O)COC1CC1 AT13750 [0,0,1,1,0,0|2,0,0]=4 133 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [0,0,1,1,0,0|1,0,0]=3 134 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [0,0,1,1,0,0|1,0,0]=3 135 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [0,0,1,1,0,0|1,0,0]=3 136 B8R1.43 COC1CC1C(=O)O C77471 [0,0,1,1,0,0|2,0,0]=4 137 B8R1.43 NCC1CC1C(=O)O P17932 [0,0,1,1,0,0|2,0,0]=4 138 B8R1.43 NC[C@@H]1C[C@@H]1C(=O)O AT20753 [0,0,1,1,0,0|2,0,0]=4 139 B8R1.43 NC[C@H]1C[C@@H]1C(=O)O AT20752 [0,0,1,1,0,0|2,0,0]=4 140 B8R1.43 O=C(O)C1CC1CO D75978 [0,0,1,1,0,0|2,0,0]=4 141 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23907 [0,0,1,1,0,0|2,0,0]=4 142 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23914 [0,0,1,1,0,0|2,0,0]=4 143 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23915 [0,0,1,1,0,0|2,0,0]=4 144 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23906 [0,0,1,1,0,0|2,0,0]=4 145 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23912 [0,0,1,1,0,0|2,0,0]=4 146 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23913 [0,0,1,1,0,0|2,0,0]=4 147 B8R1.18 C[C@@H]1NC(=O)CC1=O D72747 [0,0,1,1,0,0|1,0,1]=4 148 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90246 [0,0,1,1,0,0|1,0,0]=3 149 B8R1.37 O=C(OCCl)C1CC1 D85989 [0,0,1,1,0,0|2,0,0]=4 150 B8R2.22 C1CC2CNCC12 P11721 [1,0,0,1,0,0|0,0,1]=3 151 B8R2.22 C1C[C@@H]2CC[C@@H]2N1 AT26761 [1,0,0,1,0,0|0,0,1]=3 152 B8R2.22 C1C[C@@H]2NC[C@@H]2O1 E73352 [1,0,0,1,0,0|1,0,1]=4 153 B8R2.22 C1C[C@H]2CNC[C@@H]12 AT20514 [1,0,0,1,0,0|0,0,1]=3 154 B8R2.22 C1NC2COCC12 AT25962 [1,0,0,1,0,0|1,0,1]=4 155 B8R2.25 C1CC2CC2CN1 D73121 [1,0,0,1,0,0|0,0,1]=3 156 B8R2.25 C1CC2NC2CO1 D77143 [1,0,0,1,0,0|1,0,1]=4 157 B8R2.25 C1CCC2NC2C1 AT21517 [1,0,0,1,0,0|0,0,1]=3 158 B8R2.18 N[C@H]1C[C@@H]2C[C@@H]2C1 P14914 [0,0,0,1,1,0|1,0,1]=4 159 B8R2.18 O=C1CC2OC2C1 60055 [0,0,0,1,1,0|1,0,0]=3 160 B8R2.38 NC1CCC2CC12 P12183 [0,0,0,1,1,0|1,0,1]=4 161 B8R2.38 O=C1CC[C@@H]2C[C@H]12 E73217 [0,0,0,1,1,0|0,0,0]=2 162 B8R2.38 O=C1NCC2CC12 P20911 [0,0,0,1,1,0|0,0,0]=2 163 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11600 [0,0,0,1,1,0|0,0,0]=2 164 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,1,1,0|1,0,0]=3 165 B10R2.2 O=C1CC2CC=CC2N1 P13803 [0,0,0,1,0,1|0,0,1]=3 166 B10R2.2 O=C1CC2CCCC2C1 AT20192 [0,0,0,1,0,1|1,0,0]=3 167 B10R2.2 O=C1C[C@@H]2CCCN2C1 D74394 [0,0,0,1,0,1|0,0,0]=2 168 B10R2.2 O=C1C[C@@H]2CCC[C@@H]2C1 AT20194 [0,0,0,1,0,1|1,0,0]=3 169 B10R2.2 O=C1C[C@H]2CCO[C@H]2O1 D74252 [0,0,0,1,0,1|1,0,0]=3 170 B10R2.2 O=C1C[C@H]2CSC[C@@H]2C1 D96566 [0,0,0,1,0,1|1,0,0]=3 171 B10R2.31 O=C1CNC2CCC2N1 AT24536 [0,0,0,1,0,1|0,0,0]=2 172 B10R2.32 O=C1CC[C@@H]2CCC[C@H]12 E73246 [0,0,0,1,0,1|1,0,0]=3 173 B10R2.32 O=C1NCC2CCCC12 AT20359 [0,0,0,1,0,1|0,0,0]=2 174 B10R2.32 O=C1NC[C@@H]2CCN[C@H]12 P15658 [0,0,0,1,0,1|0,0,0]=2 175 B10R2.32 O=C1NC[C@@H]2COC[C@H]12 D79547 [0,0,0,1,0,1|0,0,0]=2 176 B10R2.32 O[C@H]1CC[C@@H]2CCN[C@H]12 C77459 [0,0,0,1,0,1|0,0,2]=4 177 B10R2.320 O=C1CC2OCCCC12 33449 [0,0,0,1,0,1|1,0,0]=3 178 B10R2.320 O=C1C[C@@H]2CCCC[C@H]12 E73250 [0,0,0,1,0,1|1,0,0]=3 179 B10R2.178 O=C1NCC2CCC1N2 P12579 [0,1,0,1,0,0|0,0,0]=2 180 B10R2.178 O=C1NCC2CC[C@@H]1N2 I10809 [0,1,0,1,0,0|0,0,0]=2 181 B10R2.302 CN1C(=O)N[C@@H]2CC[C@@H]21 94763 [0,1,0,1,0,0|1,0,0]=3 182 B10R2.71 O=C1CC2CCN(C1)C2 AT25954 [0,1,0,1,0,0|2,0,0]=4 183 B10R2.177 CC12CC(=O)CCC1C2 P13990 [0,1,0,1,0,0|1,0,0]=3 184 B10R2.409 C1CC2CNC(C1)CN2 AT25020 [0,1,0,1,0,0|1,0,1]=4 185 B10R2.41 O=C1C2CCCC1CC2 E73342 [0,1,0,1,0,0|1,0,1]=4 186 B10R2.109 O=CC1CCC2CC2C1 AT14845 [0,1,0,1,0,0|1,0,1]=4