0 B6R0.1 C=CC[C@H](O)CN AT10905 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.1 C=C[C@@H](C)CCC T72328 [0,0,0,0,0,0|1,0,0]=1 2 B6R0.1 C=C[C@@H](O)CC#N F19703 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.1 CCC[C@H](C)CBr S11885 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.1 CC[C@H](N)CCO AT22371 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.1 CC[C@H](N)COC D87652 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.1 CC[C@H](N)COC D87653 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.1 CC[C@H](O)CC#N A50899 [0,0,0,0,0,0|1,0,3]=4 8 B6R0.1 CNC[C@@H](C)CN T70175 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CNC[C@H](O)CO 56523 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.1 CNC[C@H](O)CO 56531 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.1 COC[C@@H](C)CO O10176 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.1 COC[C@@H](N)CO 91276 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.1 COC[C@@H](N)CO 91277 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.1 COC[C@@H](N)CO C90595 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.1 COC[C@@H](O)CN 94766 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.1 COC[C@@H](O)CN 98632 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.1 COC[C@H](C)C#N C77646 [0,0,0,0,0,0|3,0,1]=4 18 B6R0.1 COC[C@H](N)C#N AT12993 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.1 CSC[C@@H](N)CO 96818 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.1 CSC[C@@H](N)CO 96819 [0,0,0,0,0,0|3,0,1]=4 21 B6R0.1 C[C@H](CN)CCO AT20757 [0,0,0,0,0,0|3,0,1]=4 22 B6R0.1 C[C@H](CO)CCO 96740 [0,0,0,0,0,0|3,0,1]=4 23 B6R0.1 NC[C@@H](N)CCO AT20759 [0,0,0,0,0,0|3,0,1]=4 24 B6R0.1 N[C@H](CO)CCO AB10001 [0,0,0,0,0,0|3,0,1]=4 25 B6R0.1 O[C@H](CCl)CCCl T70626 [0,0,0,0,0,0|2,0,1]=3 26 B5R0.1 C=C(C)CCC D91296 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 CCC[C@H](C)N N10856 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 CCC[C@H](C)N N15476 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 CSC[C@H](C)N AT10784 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 C[C@H](N)CCO 83613 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 C[C@H](N)CCO 83649 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 C[C@H](O)CCN D77181 [1,0,0,0,0,0|1,0,1]=3 33 B5R0.1 C[C@H](O)CCN D77194 [1,0,0,0,0,0|1,0,1]=3 34 B5R0.1 C[C@H](O)CNN W10671 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.1 C[C@H](O)CON AT14481 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 NCC[P@H](=O)O S12399 [1,0,0,0,0,0|3,0,0]=4 38 B5R0.2 C#CCCOC AC9661 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.2 C#CCNCC AT19974 [1,0,0,0,0,0|1,0,2]=4 40 B5R0.2 C=CCCC#N C16042 [1,0,0,0,0,0|1,0,1]=3 41 B5R0.2 C=CCCON S12259 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.2 C=CCNC#N D77561 [1,0,0,0,0,0|2,0,1]=4 43 B5R0.2 CCCC#CI T71796 [1,0,0,0,0,0|1,0,2]=4 44 B5R0.2 CCCCNN AC6660 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.2 CCCCNO AT14838 [1,0,0,0,0,0|2,0,0]=3 46 B5R0.2 CCCNOC AT24927 [1,0,0,0,0,0|2,0,1]=4 47 B5R0.2 CNCCSC D87904 [1,0,0,0,0,0|2,0,1]=4 48 B5R0.2 COCCNN AC7088 [1,0,0,0,0,0|3,0,0]=4 49 B5R0.2 C\C=C\CCN AT22492 [1,0,0,0,0,0|1,0,2]=4 50 B5R0.2 N#CCCCN N13271 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.2 NCCCNN W10659 [1,0,0,0,0,0|3,0,0]=4 52 B5R0.2 NCCCNO AT14843 [1,0,0,0,0,0|3,0,0]=4 53 B5R0.2 NNCCCO W10664 [1,0,0,0,0,0|3,0,0]=4 54 B5R0.2 NOCCCO P16653 [1,0,0,0,0,0|3,0,0]=4 55 B5R0.2 [2H]OCCCC D98922 [1,0,0,0,0,0|2,0,0]=3 56 B5R0.3 C#C[C@@H](C)CC W11641 [1,0,0,0,0,0|1,0,2]=4 57 B5R0.3 CC[C@H](C)CBr D86395 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.3 CC[C@H](C)CN 88661 [1,0,0,0,0,0|2,0,1]=4 59 B5R0.3 CC[C@H](C)CO 88660 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.3 CC[C@H](C)NN AB8698 [1,0,0,0,0,0|3,0,0]=4 61 B5R0.3 CC[C@H](C)ON AT14504 [1,0,0,0,0,0|3,0,0]=4 62 B5R0.3 CC[C@H](N)C#N AT12684 [1,0,0,0,0,0|2,0,1]=4 63 B5R0.3 CC[C@H](N)C#N AT12685 [1,0,0,0,0,0|2,0,1]=4 64 B5R0.3 CC[C@H](N)C#N N14345 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.3 O=C[C@@H](O)CO C15860 [1,0,0,0,0,0|2,0,0]=3 66 B5R0.3 O=C[C@@H](O)CO S10019 [1,0,0,0,0,0|2,0,0]=3 67 B7R0.2 CC(C)C[C@H](N)C#N AC6684 [0,1,0,0,0,0|2,0,1]=4 68 B7R0.2 CC(C)C[C@H](N)C#N AC7744 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.3 CC#CC[C@@H](O)CC T72024 [0,1,0,0,0,0|0,0,3]=4 70 B7R0.3 CCCC[C@H](N)CO D75114 [0,1,0,0,0,0|2,0,1]=4 71 B7R0.3 CCCC[C@H](N)CO H10583 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.3 CCSC[C@H](C)NN D88052 [0,1,0,0,0,0|3,0,0]=4 73 B7R0.3 CC[C@H](O)CCC#N F51112 [0,1,0,0,0,0|0,0,3]=4 74 B7R0.3 C[C@@H](CCCO)NN D88053 [0,1,0,0,0,0|3,0,0]=4 75 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,1,0,0,0,0|2,0,1]=4 76 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,1,0,0,0,0|1,0,2]=4 77 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,1,0,0,0,0|1,0,0]=2 78 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,1,0,0,0,0|3,0,0]=4 79 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,1,0,0,0,0|3,0,0]=4 80 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,1,0,0,0,0|3,0,0]=4 81 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,1,0,0,0,0|3,0,0]=4 82 B7R0.7 CCC[C@H](N)CCO N15481 [0,1,0,0,0,0|1,0,2]=4 83 B7R0.7 CCC[C@H](N)CCO N15482 [0,1,0,0,0,0|1,0,2]=4 84 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,1,0,0,0,0|1,0,2]=4 85 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.10 CCC(C)C(N)CO D75056 [0,1,0,0,0,0|2,0,1]=4 87 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [0,1,0,0,0,0|2,0,0]=3 88 B7R0.11 C=CC(C)(C)CCC T70796 [0,1,0,0,0,0|1,0,0]=2 89 B7R0.11 CCCC(C)(C)CC T71064 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.11 CCOC(C)(C)C=O F20263 [0,1,0,0,0,0|3,0,0]=4 91 B7R0.11 COCC(C)(C)C=O D84794 [0,1,0,0,0,0|3,0,0]=4 92 B7R1.1 C#C[C@@H]1CCCN1 P11309 [0,0,0,1,0,0|1,0,2]=4 93 B7R1.1 C#C[C@@H]1CCCN1 P12571 [0,0,0,1,0,0|1,0,2]=4 94 B7R1.1 C#C[C@@H]1CCCN1 P12581 [0,0,0,1,0,0|1,0,2]=4 95 B7R1.1 C#C[C@@H]1CCCN1 P15993 [0,0,0,1,0,0|1,0,2]=4 96 B7R1.1 CCC1CCCC1 T71889 [0,0,0,1,0,0|1,0,2]=4 97 B7R1.1 CC[C@H]1CCCN1 N12693 [0,0,0,1,0,0|1,0,2]=4 98 B7R1.1 ClC[C@H]1CCCN1 87778 [0,0,0,1,0,0|2,0,1]=4 99 B7R1.1 ClC[C@H]1CCCN1 D76474 [0,0,0,1,0,0|2,0,1]=4 100 B7R1.1 FC[C@H]1CCCN1 AT24807 [0,0,0,1,0,0|2,0,1]=4 101 B7R1.1 FC[C@H]1CCCN1 P12668 [0,0,0,1,0,0|2,0,1]=4 102 B7R1.1 N#C[C@@H]1CCCN1 74927 [0,0,0,1,0,0|2,0,1]=4 103 B7R1.1 N#C[C@@H]1CCCN1 C16310 [0,0,0,1,0,0|2,0,1]=4 104 B7R1.1 NC[C@H]1CCCN1 C16283 [0,0,0,1,0,0|2,0,1]=4 105 B7R1.1 NC[C@H]1CCCN1 FD10638 [0,0,0,1,0,0|2,0,1]=4 106 B7R1.1 NC[C@H]1CCCN1 S10708 [0,0,0,1,0,0|2,0,1]=4 107 B7R1.1 NOC1CCCC1 97656 [0,0,0,1,0,0|3,0,0]=4 108 B7R1.1 OC[C@H]1CCCN1 11147 [0,0,0,1,0,0|2,0,1]=4 109 B7R1.1 ONC1CCCC1 33366 [0,0,0,1,0,0|3,0,0]=4 110 B7R1.1 ONC1CCCC1 33756 [0,0,0,1,0,0|3,0,0]=4 111 B7R1.2 CC1CC(O)CN1 AT24888 [0,0,0,1,0,0|1,0,1]=3 112 B7R1.2 CC1CNC(C)C1 83923 [0,0,0,1,0,0|2,0,1]=4 113 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [0,0,0,1,0,0|2,0,1]=4 114 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,0,0,1,0,0|1,0,2]=4 115 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,0,0,1,0,0|1,0,1]=3 116 B7R1.3 Br[C@H]1CCCNC1 C14028 [0,0,0,1,0,0|2,0,1]=4 117 B7R1.3 C[C@H]1CCCCN1 N14212 [0,0,0,1,0,0|2,0,1]=4 118 B7R1.3 C[C@H]1CCCNC1 F14484 [0,0,0,1,0,0|2,0,1]=4 119 B7R1.3 ClC1=CCCCC1 FD10699 [0,0,0,1,0,0|1,0,2]=4 120 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,0,0,1,0,0|1,0,0]=2 121 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [0,0,0,1,0,0|1,0,2]=4 122 B7R1.3 N[C@H]1CCCOC1 F31015 [0,0,0,1,0,0|2,0,1]=4 123 B7R1.3 N[C@H]1CCCOC1 P11042 [0,0,0,1,0,0|2,0,1]=4 124 B7R1.3 OC1=CN=NCC1 S11490 [0,0,0,1,0,0|2,0,1]=4 125 B7R1.4 CC1CNCC1O 72148 [0,0,0,1,0,0|1,0,2]=4 126 B7R1.4 CC1CNCC1O AT22587 [0,0,0,1,0,0|1,0,2]=4 127 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,0,0,1,0,0|1,0,2]=4 128 B7R1.4 C[C@H]1CCNC1=O C74322 [0,0,0,1,0,0|3,0,0]=4 129 B7R1.4 C[C@H]1CNCC1=O F13737 [0,0,0,1,0,0|3,0,0]=4 130 B7R1.4 C[C@H]1COCC1=O AT13358 [0,0,0,1,0,0|3,0,0]=4 131 B7R1.4 NC1CCCC1N 77840 [0,0,0,1,0,0|2,0,1]=4 132 B7R1.4 NC1COCC1O F19779 [0,0,0,1,0,0|2,0,1]=4 133 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,0,0,1,0,0|1,0,1]=3 134 B7R1.4 N[C@@H]1COC[C@@H]1O F53614 [0,0,0,1,0,0|2,0,1]=4 135 B7R1.4 N[C@@H]1COC[C@@H]1O P17902 [0,0,0,1,0,0|2,0,1]=4 136 B7R1.4 N[C@H]1CCOC1=O S11138 [0,0,0,1,0,0|3,0,0]=4 137 B7R1.4 N[C@H]1COC[C@@H]1O P17884 [0,0,0,1,0,0|2,0,1]=4 138 B7R1.4 O=C1CCCC1=O AC2232 [0,0,0,1,0,0|1,0,2]=4 139 B7R1.4 OC1COCC1Br AC8201 [0,0,0,1,0,0|2,0,1]=4 140 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,0,0,1,0,0|1,0,1]=3 141 B7R1.4 O[C@H]1CNC[C@@H]1F P15635 [0,0,0,1,0,0|2,0,1]=4 142 B7R1.4 O[C@H]1CNC[C@@H]1O AT22802 [0,0,0,1,0,0|2,0,1]=4 143 B7R1.8 OC[C@H]1CC[C@@H]1O D79582 [0,0,0,1,0,0|1,0,2]=4 144 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.21 CCCC1(O)CC1 AT11368 [0,0,0,1,0,0|0,0,2]=3 146 B7R1.21 OCCC1(O)CC1 33693 [0,0,0,1,0,0|1,0,2]=4 147 B7R1.22 C#C[C@@H](N)C1CC1 AC1318 [0,0,0,1,0,0|1,0,2]=4 148 B7R1.22 NC[C@H](N)C1CC1 I11913 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.22 NC[C@H](N)C1CC1 N10759 [0,0,0,1,0,0|2,0,1]=4 150 B7R1.22 NC[C@H](O)C1CC1 V10284 [0,0,0,1,0,0|1,0,1]=3 151 B7R1.22 N[C@@H](CO)C1CC1 AT25644 [0,0,0,1,0,0|2,0,1]=4 152 B7R1.22 N[C@@H](CO)C1CC1 N11216 [0,0,0,1,0,0|2,0,1]=4 153 B7R1.25 CC1(C=O)CCC1 90943 [0,0,0,1,0,0|2,0,0]=3 154 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|1,0,1]=4 155 B4R0.1 CC[C@H](C)N 90231 [2,0,0,0,0,0|1,0,1]=4 156 B4R0.1 CC[C@H](C)N N12286 [2,0,0,0,0,0|1,0,1]=4 157 B4R0.1 CC[C@H](C)N N12342 [2,0,0,0,0,0|1,0,1]=4 158 B4R0.1 C[C@H](O)C#N 12324 [2,0,0,0,0,0|1,0,1]=4 159 B4R0.1 [2H][C@H](Br)CC D99041 [2,0,0,0,0,0|2,0,0]=4 160 B4R0.2 C=C=CCC T72673 [2,0,0,0,0,0|0,0,2]=4 161 B4R0.2 C=CCCI C77576 [2,0,0,0,0,0|1,0,0]=3 162 B4R0.2 C=CCCN AT25938 [2,0,0,0,0,0|1,0,0]=3 163 B4R0.2 CCNCC T70517 [2,0,0,0,0,0|1,0,1]=4 164 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|1,0,1]=4 165 B4R0.2 CNCCS AT25552 [2,0,0,0,0,0|1,1,0]=4 166 B4R0.2 COCCS AT13674 [2,0,0,0,0,0|1,1,0]=4 167 B4R0.2 NCCCI AC8002 [2,0,0,0,0,0|2,0,0]=4 168 B4R0.2 NCCCN T70141 [2,0,0,0,0,0|2,0,0]=4 169 B4R0.2 NCCCN T70477 [2,0,0,0,0,0|2,0,0]=4 170 B4R0.2 NCCNO AT14839 [2,0,0,0,0,0|2,0,0]=4 171 B4R0.2 [2H]OCCC D99167 [2,0,0,0,0,0|2,0,0]=4 172 B6R0.2 CC(C)C[C@H](C)N 90224 [1,1,0,0,0,0|1,0,1]=4 173 B6R0.3 CC(O)C(N)CO D75101 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.3 CCC(C)C(C)N 78513 [1,1,0,0,0,0|1,0,1]=4 175 B6R0.3 CCC(N)C(C)O N14662 [1,1,0,0,0,0|0,0,1]=3 176 B6R0.3 CC[C@H](N)C(C)C 74049 [1,1,0,0,0,0|1,0,1]=4 177 B6R0.3 CC[C@H](S)C(=O)O F11548 [1,1,0,0,0,0|1,0,1]=4 178 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [1,1,0,0,0,0|1,0,1]=4 179 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [1,1,0,0,0,0|1,0,1]=4 180 B6R0.4 C=C(C)CCCO 71061 [1,1,0,0,0,0|1,0,1]=4 181 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|1,0,1]=4 182 B6R0.4 CCNC[C@H](C)O 91070 [1,1,0,0,0,0|0,0,1]=3 183 B6R0.4 C[C@H](N)CCCO AT20758 [1,1,0,0,0,0|1,0,1]=4 184 B6R0.4 C[C@H](O)CCC#N F51113 [1,1,0,0,0,0|0,0,2]=4 185 B6R0.4 C[C@H](O)CCCBr A11305 [1,1,0,0,0,0|0,0,1]=3 186 B6R0.4 C[C@H](O)CCCN AT20756 [1,1,0,0,0,0|0,0,1]=3 187 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|1,0,1]=4 188 B6R0.4 [2H][C@H](Br)CCCC D99408 [1,1,0,0,0,0|2,0,0]=4 189 B6R0.5 CCCC(C)(C)C D87693 [1,1,0,0,0,0|1,0,1]=4 190 B6R0.6 C#CCCCCN D76652 [1,1,0,0,0,0|0,0,2]=4 191 B6R0.6 C=CCCCC=C T72268 [1,1,0,0,0,0|0,0,1]=3 192 B6R0.6 C=CCSCCN AT25545 [1,1,0,0,0,0|1,0,0]=3 193 B6R0.6 CCNCCSC AT25567 [1,1,0,0,0,0|1,0,1]=4 194 B6R0.6 CCOCCNN AC6859 [1,1,0,0,0,0|2,0,0]=4 195 B6R0.6 CCOCCON AT14482 [1,1,0,0,0,0|2,0,0]=4 196 B6R0.6 CCO\C=C\C=O F18326 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.6 CNCCCC#N AB10346 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.6 CNCCCOC F15969 [1,1,0,0,0,0|1,0,1]=4 199 B6R0.6 COCCCC#N C77649 [1,1,0,0,0,0|1,0,1]=4 200 B6R0.6 COCCCCN C77605 [1,1,0,0,0,0|1,0,1]=4 201 B6R0.6 COCCCON AT14486 [1,1,0,0,0,0|2,0,0]=4 202 B6R0.6 C\C=C/CCCCl T71143 [1,1,0,0,0,0|1,0,0]=3 203 B6R0.6 N#CCCCCN AC2033 [1,1,0,0,0,0|1,0,1]=4 204 B6R0.6 O=CNCCCO AC9004 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.6 [2H]OCCCCC D99155 [1,1,0,0,0,0|1,0,1]=4 206 B6R0.8 C=CC(C)(C)CO C77629 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.8 C=C[C@@](C)(O)CN FD13138 [1,1,0,0,0,0|1,0,0]=3 208 B6R0.8 CC[C@](C)(O)CO D78587 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.8 [2H]C([2H])(C=O)CC D98579 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.9 CCC(OC)OC D87756 [1,1,0,0,0,0|1,0,1]=4 211 B6R0.9 CC[C@H](C#N)C=O 81909 [1,1,0,0,0,0|2,0,0]=4 212 B8R0.2 CC[C@@H](C)[C@H](Br)C(=O)O 60005 [0,2,0,0,0,0|2,0,0]=4 213 B8R0.2 CC[C@H](C)[C@H](Cl)C(=O)O T70778 [0,2,0,0,0,0|2,0,0]=4 214 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [0,2,0,0,0,0|1,0,1]=4 215 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,2,0,0,0,0|1,0,1]=4 216 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,2,0,0,0,0|1,0,1]=4 217 B8R0.19 O[C@H](CCl)C[C@H](O)CCl F18468 [0,2,0,0,0,0|1,0,1]=4 218 B8R0.24 C=C[C@@H](C)CC(C)(C)C T72472 [0,2,0,0,0,0|1,0,0]=3 219 B8R0.3 CCC[C@H](N)C(=O)OC F20626 [0,2,0,0,0,0|1,0,1]=4 220 B8R0.3 COC[C@H](O)C(=O)OC AT24811 [0,2,0,0,0,0|1,0,1]=4 221 B8R0.6 C#C[C@@H](O)CCCCC 51060 [0,2,0,0,0,0|0,0,2]=4 222 B8R0.6 C#C[C@@H](O)CCCCC T72294 [0,2,0,0,0,0|0,0,2]=4 223 B8R0.6 C=CC(=O)NCCCO C77634 [0,2,0,0,0,0|0,0,2]=4 224 B8R0.6 N#C[C@@H](O)CCCCO AC4705 [0,2,0,0,0,0|1,0,1]=4 225 B8R0.8 CCCC[C@H](N)C(N)=O S11604 [0,2,0,0,0,0|2,0,0]=4 226 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [0,2,0,0,0,0|2,0,0]=4 227 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [0,2,0,0,0,0|0,0,2]=4 228 B8R0.12 CCCC(F)(F)C(=O)O AT13009 [0,2,0,0,0,0|2,0,0]=4 229 B8R0.12 CCC[C@](C)(N)C(=O)O AT19771 [0,2,0,0,0,0|2,0,0]=4 230 B8R0.12 CCC[C@](C)(N)C(=O)O D78558 [0,2,0,0,0,0|2,0,0]=4 231 B8R0.12 [2H]C([2H])(CCC)C(=O)O D98364 [0,2,0,0,0,0|2,0,0]=4 232 B8R0.15 CCC[C@H](NC)C(=O)O AT16735 [0,2,0,0,0,0|1,0,1]=4 233 B8R0.15 CCC[C@H](NC)C(=O)O C15224 [0,2,0,0,0,0|1,0,1]=4 234 B8R0.15 CCC[C@H](OC)C(=O)O AC8429 [0,2,0,0,0,0|1,0,0]=3 235 B8R0.13 C=CC(C)(C)C(=O)CC F51066 [0,2,0,0,0,0|1,0,1]=4 236 B6R1.2 FC1CCCC1 T71800 [1,0,0,1,0,0|1,0,1]=4 237 B6R1.5 CC1CC(C)N1 P20516 [1,0,0,1,0,0|1,0,1]=4 238 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [1,0,0,1,0,0|1,0,1]=4 239 B6R1.5 N[C@H]1C[C@@H](O)C1 29968 [1,0,0,1,0,0|1,0,1]=4 240 B6R1.5 O[C@H]1C[C@H](Br)C1 AT12400 [1,0,0,1,0,0|1,0,1]=4 241 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [1,0,0,1,0,0|1,0,1]=4 242 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [1,0,0,1,0,0|1,0,1]=4 243 B6R1.1 C1=COCCO1 T71041 [1,0,0,1,0,0|2,0,0]=4 244 B6R1.1 C1CCNCC1 S11730 [1,0,0,1,0,0|1,0,1]=4 245 B6R1.1 C1CCONC1 P10408 [1,0,0,1,0,0|2,0,0]=4 246 B6R1.4 CC1CCC1N W15200 [1,0,0,1,0,0|1,0,1]=4 247 B6R1.6 NOC1CCC1 97653 [1,0,0,1,0,0|2,0,0]=4 248 B8R1.1 C=C[C@@H]1CNC(=S)O1 41767 [0,1,0,1,0,0|1,0,1]=4 249 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [0,1,0,1,0,0|1,0,1]=4 250 B8R1.1 CC1CC(CO)CN1 W10508 [0,1,0,1,0,0|1,0,1]=4 251 B8R1.1 CCN1C=CC(O)=N1 AT14005 [0,1,0,1,0,0|1,0,1]=4 252 B8R1.1 OC[C@H]1C[C@H](O)CN1 F13011 [0,1,0,1,0,0|1,0,1]=4 253 B8R1.4 CN1CCC[C@H](O)C1 AC6069 [0,1,0,1,0,0|0,0,2]=4 254 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,1,0,1,0,0|0,0,2]=4 255 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,1,0,1,0,0|1,0,1]=4 256 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,1,0,1,0,0|2,0,0]=4 257 B8R1.4 C[C@H]1CNC[C@@H](O)C1 AT13824 [0,1,0,1,0,0|0,0,2]=4 258 B8R1.4 C[C@H]1C[C@@H](O)CCN1 P12569 [0,1,0,1,0,0|0,0,2]=4 259 B8R1.4 NC1COCC(O)C1 W16026 [0,1,0,1,0,0|1,0,1]=4 260 B8R1.4 N[C@H]1CCC[C@H](O)C1 F11499 [0,1,0,1,0,0|0,0,2]=4 261 B8R1.4 N[C@H]1CCC[C@H](O)C1 P19975 [0,1,0,1,0,0|0,0,2]=4 262 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,1,0,1,0,0|0,0,2]=4 263 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,1,0,1,0,0|0,0,1]=3 264 B8R1.4 O[C@@H]1CNC[C@@H](O)C1 AT24349 [0,1,0,1,0,0|1,0,1]=4 265 B8R1.18 N[C@H]1C[C@H](O)[C@H](O)C1 F50033 [0,1,0,1,0,0|1,0,1]=4 266 B8R1.43 CCC1CC1C(=O)O AT12378 [0,1,0,1,0,0|2,0,0]=4 267 B8R1.62 NCC1(O)CC(F)C1 D79653 [0,1,0,1,0,0|1,0,1]=4 268 B8R1.2 CC[C@H]1CNCCO1 D75750 [0,1,0,1,0,0|0,0,2]=4 269 B8R1.2 CO[C@@H]1C=CCCC1 D91600 [0,1,0,1,0,0|0,0,0]=2 270 B8R1.2 ClC[C@H]1CNCCO1 F13328 [0,1,0,1,0,0|1,0,1]=4 271 B8R1.2 N#C[C@@H]1CNCCO1 F18992 [0,1,0,1,0,0|1,0,1]=4 272 B8R1.2 N#C[C@@H]1CNCCO1 F19038 [0,1,0,1,0,0|1,0,1]=4 273 B8R1.2 N#C[C@H]1CCCOC1 94853 [0,1,0,1,0,0|1,0,1]=4 274 B8R1.2 NN[C@H]1CCCOC1 C93323 [0,1,0,1,0,0|2,0,0]=4 275 B8R1.2 NO[C@H]1CCCOC1 97661 [0,1,0,1,0,0|1,0,1]=4 276 B8R1.2 O=CC1CCNCC1 62056 [0,1,0,1,0,0|2,0,0]=4 277 B8R1.2 OC[C@H]1COCCO1 D82528 [0,1,0,1,0,0|1,0,1]=4 278 B8R1.3 OC1CCC(Br)CC1 P19527 [0,1,0,1,0,0|0,0,2]=4 279 B8R1.5 C=C1CCCNC1=O D80229 [0,1,0,1,0,0|0,0,2]=4 280 B8R1.5 CC1CCNCC1O 38881 [0,1,0,1,0,0|0,0,2]=4 281 B8R1.5 CC1NCCCC1O W19147 [0,1,0,1,0,0|0,0,2]=4 282 B8R1.5 C[C@@H]1CCNC[C@@H]1O 38884 [0,1,0,1,0,0|0,0,2]=4 283 B8R1.5 C[C@@H]1CNCC[C@@H]1O A11539 [0,1,0,1,0,0|0,0,2]=4 284 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,1,0,1,0,0|2,0,0]=4 285 B8R1.5 C[C@H]1CCNC[C@@H]1O P12384 [0,1,0,1,0,0|0,0,2]=4 286 B8R1.5 C[C@H]1CCNC[C@@H]1O W19323 [0,1,0,1,0,0|0,0,2]=4 287 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,1,0,0|2,0,0]=4 288 B8R1.5 NC1CCCCC1O F13372 [0,1,0,1,0,0|0,0,2]=4 289 B8R1.5 NC1CCOCC1O AT20154 [0,1,0,1,0,0|1,0,1]=4 290 B8R1.5 N[C@@H]1CCCC[C@@H]1O F53834 [0,1,0,1,0,0|0,0,2]=4 291 B8R1.5 N[C@H]1CCCNC1=O 51548 [0,1,0,1,0,0|2,0,0]=4 292 B8R1.5 N[C@H]1CCNC[C@@H]1O D76889 [0,1,0,1,0,0|1,0,1]=4 293 B8R1.5 N[C@H]1CCOC[C@@H]1O AT20174 [0,1,0,1,0,0|1,0,1]=4 294 B8R1.5 N[C@H]1CCOC[C@@H]1O P19349 [0,1,0,1,0,0|1,0,1]=4 295 B8R1.5 O=C1CCCC=C1I 62778 [0,1,0,1,0,0|0,0,2]=4 296 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [0,1,0,1,0,0|2,0,0]=4 297 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [0,1,0,1,0,0|2,0,0]=4 298 B8R1.5 O=C1CCNC[C@@H]1F P11685 [0,1,0,1,0,0|2,0,0]=4 299 B8R1.5 O[C@H]1CNCC[C@H]1O 37852 [0,1,0,1,0,0|1,0,1]=4 300 B8R1.22 O[C@H]1CCCCNC1 73004 [0,1,0,1,0,0|0,0,2]=4 301 B8R1.22 O[C@H]1CCCOCC1 55130 [0,1,0,1,0,0|0,0,2]=4 302 B8R1.22 O[C@H]1CNCCOC1 F13213 [0,1,0,1,0,0|1,0,1]=4 303 B8R1.38 NC[C@H](O)C1CCC1 AT11473 [0,1,0,1,0,0|1,0,1]=4 304 B8R1.41 CCCCC1(O)CC1 AT11369 [0,1,0,1,0,0|0,0,2]=4 305 B8R1.50 CC1CCC(C)C1=O F12414 [0,1,0,1,0,0|2,0,0]=4 306 B8R1.50 CN1CC[C@H](N)C1=O D97088 [0,1,0,1,0,0|2,0,0]=4 307 B8R1.50 CN1CC[C@H](O)C1=O AT18763 [0,1,0,1,0,0|1,0,0]=3 308 B8R1.50 N[C@@H]1CC[C@@H](O)[C@H]1O AT10559 [0,1,0,1,0,0|1,0,1]=4 309 B8R1.50 N[C@H]1CCN(O)C1=O 51422 [0,1,0,1,0,0|2,0,0]=4 310 B8R1.50 O[C@H]1CCC(Br)=C1I 97936 [0,1,0,1,0,0|1,0,1]=4 311 B8R1.52 C[C@]1(CN)CCCO1 38865 [0,1,0,1,0,0|1,0,1]=4 312 B8R1.52 N#C[C@]1(O)CCOC1 F53621 [0,1,0,1,0,0|1,0,1]=4 313 B8R1.52 NC[C@]1(O)CCOC1 W16059 [0,1,0,1,0,0|1,0,1]=4 314 B8R1.52 OC[C@]1(O)CCNC1 P13142 [0,1,0,1,0,0|1,0,1]=4 315 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [0,1,0,1,0,0|1,0,1]=4 316 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [0,1,0,1,0,0|0,0,1]=3 317 B8R1.7 CC(N)C1CCCO1 D75138 [0,1,0,1,0,0|0,0,2]=4 318 B8R1.7 C[C@H](N)C1CCCO1 79855 [0,1,0,1,0,0|0,0,2]=4 319 B8R1.7 C[C@H](N)C1CCCO1 79856 [0,1,0,1,0,0|0,0,2]=4 320 B8R1.7 C[C@H](N)C1CCCO1 79857 [0,1,0,1,0,0|0,0,2]=4 321 B8R1.7 C[C@H](N)C1CCCO1 79858 [0,1,0,1,0,0|0,0,2]=4 322 B8R1.7 N=C(N)C1CCCC1 71790 [0,1,0,1,0,0|2,0,0]=4 323 B8R1.7 NC(=S)C1CCCC1 N13298 [0,1,0,1,0,0|2,0,0]=4 324 B8R1.7 NC(=S)[C@@H]1CCCO1 W10328 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [0,1,0,1,0,0|1,1,0]=4 326 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [0,1,0,1,0,0|1,1,0]=4 327 B8R1.7 O=C(O)[C@@H]1CCNO1 AT14856 [0,1,0,1,0,0|2,0,0]=4 328 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,1,0,1,0,0|2,0,0]=4 329 B8R1.54 N[C@H](C(=O)O)C1CC1 59338 [0,1,0,1,0,0|2,0,0]=4 330 B8R1.78 CC1(C(=O)Cl)CCC1 C77609 [0,1,0,1,0,0|2,0,0]=4 331 B8R1.8 C=CC[C@H]1CCCN1 N15483 [0,1,0,1,0,0|1,0,0]=3 332 B8R1.8 CNCC1=NOC=C1 AT10962 [0,1,0,1,0,0|1,0,1]=4 333 B8R1.8 N#CC[C@H]1CCCO1 35201 [0,1,0,1,0,0|0,0,2]=4 334 B8R1.8 NCC[C@H]1CCCO1 AT11471 [0,1,0,1,0,0|0,0,2]=4 335 B8R1.8 OCC[C@H]1CCCO1 56770 [0,1,0,1,0,0|0,0,2]=4 336 B8R1.11 C#C[C@H]1CCC[C@@H]1O AC6480 [0,1,0,1,0,0|0,0,2]=4 337 B8R1.11 CCN1N=CC=C1O AT14056 [0,1,0,1,0,0|1,0,1]=4 338 B8R1.11 CO[C@H]1CCCC1=O AT25997 [0,1,0,1,0,0|1,0,0]=3 339 B8R1.11 CO[C@H]1CCC[C@@H]1N AT13762 [0,1,0,1,0,0|1,0,1]=4 340 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11485 [0,1,0,1,0,0|0,0,2]=4 341 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11487 [0,1,0,1,0,0|0,0,2]=4 342 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11488 [0,1,0,1,0,0|0,0,2]=4 343 B8R1.11 N[C@H]1CCC[C@H]1CO AT21374 [0,1,0,1,0,0|1,0,1]=4 344 B8R1.11 OC[C@H]1OCC[C@@H]1O E71898 [0,1,0,1,0,0|1,0,1]=4 345 B8R1.66 C=CCC1(O)COC1 69113 [0,1,0,1,0,0|1,0,0]=3 346 B8R1.66 CC1(CC=O)CCC1 P20317 [0,1,0,1,0,0|1,0,1]=4 347 B8R1.66 NCCC1(O)CCC1 AT11483 [0,1,0,1,0,0|0,0,2]=4 348 B8R1.60 CSC1(CO)CCC1 AT20160 [0,1,0,1,0,0|1,0,1]=4 349 B8R1.60 N#CC1(CO)CCC1 AT20270 [0,1,0,1,0,0|1,0,1]=4 350 B8R1.60 NCC1(CO)CCC1 C77767 [0,1,0,1,0,0|1,0,1]=4 351 B8R2.34 C1=CC2CC1CN2 F13786 [0,0,0,2,0,0|1,0,0]=3 352 B8R2.34 C1=C[C@@H]2CN[C@H]1C2 83547 [0,0,0,2,0,0|1,0,0]=3 353 B8R2.34 C1=C[C@@H]2CN[C@H]1C2 83549 [0,0,0,2,0,0|1,0,0]=3 354 B8R2.34 C1CC2CCC1O2 T72216 [0,0,0,2,0,0|0,0,2]=4 355 B8R2.34 C1O[C@@H]2CN[C@H]1C2 P12317 [0,0,0,2,0,0|1,0,1]=4 356 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,2,0,0|2,0,0]=4 357 B8R2.38 O[C@H]1CC[C@@H]2C[C@H]12 D74723 [0,0,0,2,0,0|0,0,2]=4 358 B8R2.2 CC12CCCC1O2 AT16552 [0,0,0,2,0,0|0,0,2]=4 359 B8R2.2 C[C@]12CCCC1O2 F50046 [0,0,0,2,0,0|0,0,2]=4