0 B5R0.2 C#CCCC#C T72733 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.2 C#CCCOC AC9661 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.2 C#CCNCC AT19974 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.2 C=CCCC#N C16042 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.2 C=CCCON S12259 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.2 CC#CCNC AT19972 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.2 CCCC#CI T71796 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.2 CCCCNN AC6660 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.2 CCCCNO AT14838 [0,0,0,0,0,0|1,1,0]=2 9 B5R0.2 CCCNOC AT24927 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.2 CNCCSC D87904 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.2 COCCNN AC7088 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.2 CONCCO AT24903 [0,0,0,0,0,0|2,1,0]=3 13 B5R0.2 C\C=C\CCN AT22492 [0,0,0,0,0,0|1,0,2]=3 14 B5R0.2 N#CCCCN N13271 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.2 N#CCCNN F20777 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.2 NCC#CCN AT19982 [0,0,0,0,0,0|2,0,2]=4 17 B5R0.2 NCC#CCO AT19985 [0,0,0,0,0,0|1,1,2]=4 18 B5R0.2 NCCCNN W10659 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.2 NCCCNO AT14843 [0,0,0,0,0,0|2,1,0]=3 20 B5R0.2 NNCCCO W10664 [0,0,0,0,0,0|2,1,0]=3 21 B5R0.2 NOCCCO P16653 [0,0,0,0,0,0|2,1,0]=3 22 B5R0.2 [2H]OCCCC D98922 [0,0,0,0,0,0|2,0,0]=2 23 B5R0.2 [2H]OCCO[2H] D98232 [0,0,0,0,0,0|4,0,0]=4 24 B4R0.2 C#CCSC AT19944 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|0,0,3]=4 26 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.2 CC#CCN AT19966 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|1,0,0]=2 32 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.2 NCCCI AC8002 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 NCCCN T70141 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.2 NCCCN T70477 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 NCCNO AT14839 [1,0,0,0,0,0|2,1,0]=4 37 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.1 C=CC[C@H](N)CO N11070 [0,1,0,0,0,0|0,1,2]=4 39 B6R0.1 C=CC[C@H](N)CO N11385 [0,1,0,0,0,0|0,1,2]=4 40 B6R0.1 C=CC[C@H](N)CO N15485 [0,1,0,0,0,0|0,1,2]=4 41 B6R0.1 C=CC[C@H](O)CN AT10905 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.1 CCOC(=N)CCl AC8745 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.1 CC[C@H](N)CCO AT22371 [0,1,0,0,0,0|0,1,0]=2 46 B6R0.1 CC[C@H](N)COC D87652 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 CC[C@H](N)COC D87653 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.1 CC[C@H](O)CC#N A50899 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.1 CNC[C@@H](C)CN T70175 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.1 CNC[C@H](O)CO 56523 [0,1,0,0,0,0|1,1,0]=3 51 B6R0.1 CNC[C@H](O)CO 56531 [0,1,0,0,0,0|1,1,0]=3 52 B6R0.1 COCC(=O)CCl D85993 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.1 COC[C@@H](C)CO O10176 [0,1,0,0,0,0|1,1,0]=3 54 B6R0.1 COC[C@@H](N)CO 91276 [0,1,0,0,0,0|1,1,0]=3 55 B6R0.1 COC[C@@H](N)CO 91277 [0,1,0,0,0,0|1,1,0]=3 56 B6R0.1 COC[C@@H](N)CO C90595 [0,1,0,0,0,0|1,1,0]=3 57 B6R0.1 COC[C@@H](O)CN 94766 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.1 COC[C@@H](O)CN 98632 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 COC[C@H](C)C#N C77646 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 COC[C@H](N)C#N AT12993 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CSC[C@@H](N)CO 96818 [0,1,0,0,0,0|1,1,0]=3 62 B6R0.1 CSC[C@@H](N)CO 96819 [0,1,0,0,0,0|1,1,0]=3 63 B6R0.1 C[C@H](CN)CCO AT20757 [0,1,0,0,0,0|1,1,0]=3 64 B6R0.1 C[C@H](CO)CCO 96740 [0,1,0,0,0,0|1,1,0]=3 65 B6R0.1 NC[C@@H](N)CCO AT20759 [0,1,0,0,0,0|1,1,0]=3 66 B6R0.1 N[C@H](CO)CCO AB10001 [0,1,0,0,0,0|1,1,0]=3 67 B6R0.1 O[C@H](CCl)CCCl T70626 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.4 C#CCCN(C)C AC9551 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.4 C=C(C)CCCO 71061 [0,1,0,0,0,0|0,1,1]=3 70 B6R0.4 CC(C)CCNN AC3937 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.4 CC(C)OCCS AT13760 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.4 CCCNC(=S)[S-] I11294 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.4 CCNCC(=O)O T72729 [0,1,0,0,0,0|1,1,1]=4 74 B6R0.4 CCNC[C@H](C)O 91070 [0,1,0,0,0,0|1,1,0]=3 75 B6R0.4 CN(C)CCNN W16036 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.4 CNCCC(N)=O C78256 [0,1,0,0,0,0|1,1,1]=4 77 B6R0.4 C[C@H](N)CCCO AT20758 [0,1,0,0,0,0|0,1,0]=2 78 B6R0.4 C[C@H](O)CCC#N F51113 [0,1,0,0,0,0|1,0,1]=3 79 B6R0.4 C[C@H](O)CCCBr A11305 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.4 C[C@H](O)CCCN AT20756 [0,1,0,0,0,0|1,0,0]=2 81 B6R0.4 NC(=O)CCCO AT20755 [0,1,0,0,0,0|1,1,1]=4 82 B6R0.4 NCCCC(=O)O T70552 [0,1,0,0,0,0|1,1,1]=4 83 B6R0.4 NCCCC(N)=O AC5898 [0,1,0,0,0,0|1,1,1]=4 84 B6R0.4 NCCOC(F)F 89964 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.4 O=[N+]([O-])CCCO A12344 [0,1,0,0,0,0|2,1,0]=4 86 B6R0.4 [2H][C@H](Br)CCCC D99408 [0,1,0,0,0,0|1,0,0]=2 87 B6R0.6 C#CCCCCN D76652 [0,1,0,0,0,0|1,0,1]=3 88 B6R0.6 C#CCNCCO AT20718 [0,1,0,0,0,0|0,1,2]=4 89 B6R0.6 C#CCSCCN AT19952 [0,1,0,0,0,0|1,0,2]=4 90 B6R0.6 C#CCSCCO AT19948 [0,1,0,0,0,0|0,1,2]=4 91 B6R0.6 C=CCCCC=C T72268 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.6 C=CCSCCN AT25545 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.6 CCNCCSC AT25567 [0,1,0,0,0,0|1,0,0]=2 94 B6R0.6 CCOCCNN AC6859 [0,1,0,0,0,0|2,0,0]=3 95 B6R0.6 CCOCCON AT14482 [0,1,0,0,0,0|1,1,0]=3 96 B6R0.6 CNCCCC#N AB10346 [0,1,0,0,0,0|1,0,1]=3 97 B6R0.6 CNCCCOC F15969 [0,1,0,0,0,0|1,1,0]=3 98 B6R0.6 COCCCC#N C77649 [0,1,0,0,0,0|1,0,1]=3 99 B6R0.6 COCCCCN C77605 [0,1,0,0,0,0|1,0,0]=2 100 B6R0.6 COCCCON AT14486 [0,1,0,0,0,0|1,1,0]=3 101 B6R0.6 COCCN=C=O D87777 [0,1,0,0,0,0|1,1,1]=4 102 B6R0.6 CSCCN=C=S AT25553 [0,1,0,0,0,0|1,0,2]=4 103 B6R0.6 C\C=C/CCCCl T71143 [0,1,0,0,0,0|1,0,1]=3 104 B6R0.6 ClCCNCCCl AB10357 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.6 N#CCCCCN AC2033 [0,1,0,0,0,0|1,0,1]=3 106 B6R0.6 NCCOCCF AT12496 [0,1,0,0,0,0|2,0,0]=3 107 B6R0.6 NCCSCCO AT25550 [0,1,0,0,0,0|1,1,0]=3 108 B6R0.6 O=CNCCCO AC9004 [0,1,0,0,0,0|1,1,1]=4 109 B6R0.6 OCCNCCO AB10274 [0,1,0,0,0,0|1,1,0]=3 110 B6R0.6 OCCOCCI C77657 [0,1,0,0,0,0|1,1,0]=3 111 B6R0.6 [2H]OCCCCC D99155 [0,1,0,0,0,0|0,1,0]=2 112 B6R0.6 [N-]=[N+]=NCCCN F19638 [0,1,0,0,0,0|3,0,0]=4 113 B6R1.1 C1CCNCC1 S11730 [0,0,0,1,0,0|1,0,0]=2 114 B6R1.1 C1CCONC1 P10408 [0,0,0,1,0,0|1,1,0]=3 115 B6R1.1 C1CNCOC1 C72764 [0,0,0,1,0,0|1,1,0]=3 116 B6R1.2 C[C@H]1CCNC1 71655 [0,0,0,1,0,0|2,0,0]=3 117 B6R1.2 FC1CCCC1 T71800 [0,0,0,1,0,0|1,0,0]=2 118 B6R1.2 F[C@H]1CCNC1 FD10498 [0,0,0,1,0,0|2,0,0]=3 119 B6R1.2 O[C@H]1CNOC1 AT14847 [0,0,0,1,0,0|2,1,0]=4 120 B6R1.3 O=C=NC1CC1 AC8066 [0,0,0,1,0,0|1,1,1]=4 121 B6R1.4 CC1CCC1N W15200 [0,0,0,1,0,0|1,0,0]=2 122 B6R1.4 CC1NCC1O P13360 [0,0,0,1,0,0|1,1,0]=3 123 B6R1.4 CC1OCC1N P20429 [0,0,0,1,0,0|2,0,0]=3 124 B6R1.4 C[C@H]1NC[C@@H]1O AT24512 [0,0,0,1,0,0|1,1,0]=3 125 B6R1.4 N[C@H]1CC[C@@H]1O AT10977 [0,0,0,1,0,0|1,1,0]=3 126 B6R1.6 CNC1COC1 F51705 [0,0,0,1,0,0|3,0,0]=4 127 B6R1.6 ClC[C@H]1CCO1 32069 [0,0,0,1,0,0|1,1,0]=3 128 B6R1.6 N#CC1CSC1 56781 [0,0,0,1,0,0|2,0,1]=4 129 B6R1.6 N#C[C@@H]1CCN1 P14909 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.6 NOC1CCC1 97653 [0,0,0,1,0,0|2,0,0]=3 131 B6R1.6 NOC1COC1 97652 [0,0,0,1,0,0|3,0,0]=4 132 B6R1.8 CC1CC1C#N C77546 [0,0,0,1,0,0|1,0,1]=3 133 B6R1.8 CC1CC1CBr P20770 [0,0,0,1,0,0|1,0,0]=2 134 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [0,0,0,1,0,0|1,0,0]=2 135 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [0,0,0,1,0,0|1,0,0]=2 136 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [0,0,0,1,0,0|1,0,0]=2 137 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,0]=3 138 B3R0.1 NCCI AC7986 [2,0,0,0,0,0|2,0,0]=4 139 B3R0.1 [2H]CCBr D98237 [2,0,0,0,0,0|2,0,0]=4 140 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.1 C#CC[C@H](C)N AT12968 [1,1,0,0,0,0|0,0,2]=4 142 B5R0.1 C=C(C)CCC D91296 [1,1,0,0,0,0|0,0,1]=3 143 B5R0.1 C=CC[C@H](C)N AT12969 [1,1,0,0,0,0|0,0,2]=4 144 B5R0.1 CC(=O)CCBr D82681 [1,1,0,0,0,0|1,0,1]=4 145 B5R0.1 CC(C)CNN AR2531 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.1 CCC[C@H](C)N N10856 [1,1,0,0,0,0|0,0,0]=2 147 B5R0.1 CCC[C@H](C)N N15476 [1,1,0,0,0,0|0,0,0]=2 148 B5R0.1 CN(C)CCBr F20843 [1,1,0,0,0,0|2,0,0]=4 149 B5R0.1 CNCC(C)=O 72642 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.1 CONC(C)C AT24926 [1,1,0,0,0,0|2,0,0]=4 151 B5R0.1 CSC[C@H](C)N AT10784 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.1 C[C@H](N)CC#N N14213 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.1 C[C@H](N)CCO 83613 [1,1,0,0,0,0|0,1,0]=3 154 B5R0.1 C[C@H](N)CCO 83649 [1,1,0,0,0,0|0,1,0]=3 155 B5R0.1 C[C@H](O)CCN D77181 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.1 C[C@H](O)CCN D77194 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.1 C[C@H](O)CNN W10671 [1,1,0,0,0,0|2,0,0]=4 158 B5R0.1 C[C@H](O)CON AT14481 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.1 C[S@](=O)CCN AT24516 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.1 C[S@](=O)CCN AT24517 [1,1,0,0,0,0|2,0,0]=4 161 B5R0.1 C[S@](=O)CCO E72546 [1,1,0,0,0,0|1,1,0]=4 162 B5R0.1 C\C=C/C(C)C T72834 [1,1,0,0,0,0|0,0,2]=4 163 B5R0.3 C#C[C@@H](C)CC W11641 [1,1,0,0,0,0|0,0,2]=4 164 B5R0.3 C=C(CC)CBr C77504 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.3 C=C(CC)CC D90428 [1,1,0,0,0,0|0,0,1]=3 166 B5R0.3 CC(CI)CI AC4732 [1,1,0,0,0,0|2,0,0]=4 167 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.3 CCP(Cl)CC A12755 [1,1,0,0,0,0|1,0,0]=3 169 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|1,0,0]=3 171 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,1,0]=3 172 B5R0.3 CC[C@H](C)NN AB8698 [1,1,0,0,0,0|2,0,0]=4 173 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|2,0,0]=4 174 B5R0.3 CC[C@H](N)C#N AT12684 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.3 CC[C@H](N)C#N AT12685 [1,1,0,0,0,0|1,0,1]=4 176 B5R0.3 CC[C@H](N)C#N N14345 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|2,0,0]=4 178 B5R0.3 C[C@@H](CO)CBr C16753 [1,1,0,0,0,0|1,1,0]=4 179 B5R0.3 NC[C@H](F)CO AT21904 [1,1,0,0,0,0|1,1,0]=4 180 B5R0.3 OCC(F)CO AT19575 [1,1,0,0,0,0|1,1,0]=4 181 B5R0.3 [2H]N(CC)CC D98468 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,2,0,0,0,0|1,0,1]=4 183 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|1,0,1]=4 184 B7R0.2 CC(C)C[C@H](N)C#N AC6684 [0,2,0,0,0,0|1,0,1]=4 185 B7R0.2 CC(C)C[C@H](N)C#N AC7744 [0,2,0,0,0,0|1,0,1]=4 186 B7R0.2 CN[C@@H](C)CC(F)F AT22542 [0,2,0,0,0,0|2,0,0]=4 187 B7R0.2 C[C@@H](CN)CN(C)C F12739 [0,2,0,0,0,0|2,0,0]=4 188 B7R0.3 CC#CC[C@@H](O)CC T72024 [0,2,0,0,0,0|1,0,1]=4 189 B7R0.3 CC#CC[C@H](N)CO D75108 [0,2,0,0,0,0|0,1,1]=4 190 B7R0.3 CCCC[C@H](N)CO D75114 [0,2,0,0,0,0|0,1,0]=3 191 B7R0.3 CCCC[C@H](N)CO H10583 [0,2,0,0,0,0|0,1,0]=3 192 B7R0.3 CCCNC(=O)CN C78397 [0,2,0,0,0,0|1,0,1]=4 193 B7R0.3 CCSC[C@H](C)NN D88052 [0,2,0,0,0,0|2,0,0]=4 194 B7R0.3 CC[C@H](O)CCC#N F51112 [0,2,0,0,0,0|1,0,0]=3 195 B7R0.3 COC(=N)CCCCl C76486 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.3 COC(=O)CCCN 32601 [0,2,0,0,0,0|1,0,1]=4 197 B7R0.3 C[C@@H](CCCO)NN D88053 [0,2,0,0,0,0|0,1,0]=3 198 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,2,0,0,0,0|1,0,1]=4 199 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.5 CC(C)[C@@H](N)CCO F53378 [0,2,0,0,0,0|0,1,0]=3 201 B7R0.5 CC(C)[C@@H](N)CCO F53539 [0,2,0,0,0,0|0,1,0]=3 202 B7R0.5 CC(C)[C@@H](N)CCO F53816 [0,2,0,0,0,0|0,1,0]=3 203 B7R0.5 CC(C)[C@@H](O)CON AT14521 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,2,0,0,0,0|0,1,1]=4 205 B7R0.5 COC[C@H](N)C(C)C 71787 [0,2,0,0,0,0|2,0,0]=4 206 B7R0.7 CCC[C@H](N)CCO N15481 [0,2,0,0,0,0|0,1,0]=3 207 B7R0.7 CCC[C@H](N)CCO N15482 [0,2,0,0,0,0|0,1,0]=3 208 B7R0.7 CCOC(=O)CCN F19878 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|0,1,1]=4 210 B7R0.7 COCC(Br)COC D74902 [0,2,0,0,0,0|1,1,0]=4 211 B7R0.7 COCC(N)COC AT12494 [0,2,0,0,0,0|1,1,0]=4 212 B7R0.7 O=C(CCBr)CCBr 52047 [0,2,0,0,0,0|1,0,1]=4 213 B7R0.10 CCC(C)C(N)CO D75056 [0,2,0,0,0,0|0,1,0]=3 214 B7R0.11 C=CC(C)(C)CCC T70796 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.11 CC(C)(CCl)CCCl F11287 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.11 CC(C)(CN)CCO AT20760 [0,2,0,0,0,0|1,1,0]=4 217 B7R0.11 CCCC(C)(C)CC T71064 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.11 CCOC(C)(C)CC D78478 [0,2,0,0,0,0|2,0,0]=4 219 B7R0.11 CCS(=O)(=O)CCN AT25558 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.12 CCN(CC)CCN 95353 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.4 CC(=O)NCCCN AR2174 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.4 CC(C)CSCCN AT25570 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.4 CC(C)OCCON AT14483 [0,2,0,0,0,0|1,1,0]=4 224 B7R0.4 CCCCCC(N)=S W19000 [0,2,0,0,0,0|0,0,1]=3 225 B7R0.4 CCNCCC(N)=O A11725 [0,2,0,0,0,0|0,1,1]=4 226 B7R0.4 CN(C)CCCCN V10255 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.4 CNCCCC(N)=O AB11605 [0,2,0,0,0,0|0,1,1]=4 228 B7R0.4 COCCC[N+](=O)[O-] E70181 [0,2,0,0,0,0|1,1,0]=4 229 B7R0.4 C[S@](=O)CCCCN 13216 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.4 FC(F)COCCCl AT25481 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.4 NC(=O)CCCCBr AC9465 [0,2,0,0,0,0|0,1,1]=4 232 B7R0.4 NC(=O)CCCCCl AC5718 [0,2,0,0,0,0|0,1,1]=4 233 B7R0.4 NCCCCC(N)=O AC3685 [0,2,0,0,0,0|0,1,1]=4 234 B7R0.4 NCCOCC(F)F AT25482 [0,2,0,0,0,0|2,0,0]=4 235 B7R0.4 NCCSCC(F)F AT25560 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.4 OCCCOC(F)F 89959 [0,2,0,0,0,0|1,1,0]=4 237 B7R0.4 OCCNCC(F)F AT25468 [0,2,0,0,0,0|1,1,0]=4 238 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,2,0,0,0,0|1,1,0]=4 240 B7R0.8 CC(C)(C)NCCN AT13989 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.8 CC(C)(C)OCCBr AT13987 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.8 CC(C)(C)OCCI AT13988 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.8 CC(C)(C)OCCS AT13759 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.8 CC(C)(C)SCCBr AT13957 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.8 CC(C)(C)SCCI AT13958 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.8 CC(C)(C)SCCO AT13948 [0,2,0,0,0,0|1,1,0]=4 247 B7R0.8 CC(C)(C)SCCS AT13955 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.8 CCCC[Si](C)(Cl)Cl C15141 [0,2,0,0,0,0|1,1,0]=4 249 B7R0.8 CCCNC(C)(C)C AT13992 [0,2,0,0,0,0|2,0,0]=4 250 B7R0.8 CNCCC(F)(F)F AT22076 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.8 COCCC(C)(C)N D75145 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.8 [2H]C([2H])([2H])CCCO D98980 [0,2,0,0,0,0|1,1,0]=4 253 B7R0.1 C#CCCCCC#N T71832 [0,2,0,0,0,0|1,0,1]=4 254 B7R0.1 C#CCNCCCN AT19978 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.1 C#CCOCCNC AT20730 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.1 C=CCCCCCCl I11994 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.1 C=CCCCCCO F14745 [0,2,0,0,0,0|0,1,0]=3 258 B7R0.1 C=CC\C=C\CCC T72633 [0,2,0,0,0,0|1,0,1]=4 259 B7R0.1 CNCCCCCO AT11157 [0,2,0,0,0,0|0,1,0]=3 260 B7R0.1 CNCCCCCO AT11158 [0,2,0,0,0,0|0,1,0]=3 261 B7R0.1 COCCNCCO AT12488 [0,2,0,0,0,0|0,1,0]=3 262 B7R0.1 COCCOCCN F50617 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.1 COCCOCCS AT10124 [0,2,0,0,0,0|0,0,0]=2 264 B7R0.1 C\C=C/CCCCC T72919 [0,2,0,0,0,0|1,0,0]=3 265 B7R0.1 ClCCSSCCCl AT21151 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.1 NCCSCCCO AT25557 [0,2,0,0,0,0|0,1,0]=3 267 B7R0.1 NCCSSCCN AT21144 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.1 O=CCCCCCCl 24359 [0,2,0,0,0,0|0,1,0]=3 269 B7R0.1 OCCCCCCI AT14272 [0,2,0,0,0,0|0,1,0]=3 270 B7R0.1 OCCCNCCO FD7298 [0,2,0,0,0,0|0,1,0]=3 271 B7R0.1 OCC\C=C\CCO AT19969 [0,2,0,0,0,0|0,1,1]=4 272 B5R1.1 C1CNOC1 F14141 [1,0,0,1,0,0|1,1,0]=4 273 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|1,0,0]=3 274 B5R1.2 FC1CNC1 31039 [1,0,0,1,0,0|2,0,0]=4 275 B5R1.2 IC1CNC1 P11673 [1,0,0,1,0,0|2,0,0]=4 276 B5R1.2 NC1CNC1 AC2715 [1,0,0,1,0,0|2,0,0]=4 277 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|0,0,2]=4 278 B5R1.3 IC[C@H]1CO1 CS1242 [1,0,0,1,0,0|1,1,0]=4 279 B5R1.3 NNC1CC1 P19257 [1,0,0,1,0,0|2,0,0]=4 280 B5R1.3 SCC1CC1 AT12991 [1,0,0,1,0,0|0,0,0]=2 281 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,0]=3 282 B5R1.4 N[C@@H]1C[C@@H]1F CS2913 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.1 C#C[C@@H]1CCCN1 P11309 [0,1,0,1,0,0|1,0,1]=4 284 B7R1.1 C#C[C@@H]1CCCN1 P12571 [0,1,0,1,0,0|1,0,1]=4 285 B7R1.1 C#C[C@@H]1CCCN1 P12581 [0,1,0,1,0,0|1,0,1]=4 286 B7R1.1 C#C[C@@H]1CCCN1 P15993 [0,1,0,1,0,0|1,0,1]=4 287 B7R1.1 CCC1CCCC1 T71889 [0,1,0,1,0,0|1,0,0]=3 288 B7R1.1 CC[C@H]1CCCN1 N12693 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.1 CN[C@H]1CCNC1 C14692 [0,1,0,1,0,0|2,0,0]=4 290 B7R1.1 CN[C@H]1CCOC1 P13110 [0,1,0,1,0,0|1,1,0]=4 291 B7R1.1 CN[C@H]1CCOC1 P13111 [0,1,0,1,0,0|1,1,0]=4 292 B7R1.1 CN[C@H]1CCSC1 D72867 [0,1,0,1,0,0|1,0,0]=3 293 B7R1.1 ClC[C@H]1CCCN1 87778 [0,1,0,1,0,0|1,0,0]=3 294 B7R1.1 ClC[C@H]1CCCN1 D76474 [0,1,0,1,0,0|1,0,0]=3 295 B7R1.1 ClC[C@H]1CCOC1 N12624 [0,1,0,1,0,0|1,0,0]=3 296 B7R1.1 FC[C@H]1CCCN1 AT24807 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.1 FC[C@H]1CCCN1 P12668 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.1 N#C[C@@H]1CCCN1 74927 [0,1,0,1,0,0|1,0,1]=4 299 B7R1.1 N#C[C@@H]1CCCN1 C16310 [0,1,0,1,0,0|1,0,1]=4 300 B7R1.1 N#C[C@H]1CCNC1 P10379 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.1 NC[C@H]1CCCN1 C16283 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.1 NC[C@H]1CCCN1 FD10638 [0,1,0,1,0,0|1,0,0]=3 303 B7R1.1 NC[C@H]1CCCN1 S10708 [0,1,0,1,0,0|1,0,0]=3 304 B7R1.1 NC[C@H]1CCOC1 68889 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.1 NN[C@H]1CCOC1 91992 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.1 NN[C@H]1CCOC1 C93321 [0,1,0,1,0,0|2,0,0]=4 307 B7R1.1 NN[C@H]1CCOC1 F15303 [0,1,0,1,0,0|2,0,0]=4 308 B7R1.1 NOC1CCCC1 97656 [0,1,0,1,0,0|0,1,0]=3 309 B7R1.1 OC[C@H]1CCCN1 11147 [0,1,0,1,0,0|0,1,0]=3 310 B7R1.1 ONC1CCCC1 33366 [0,1,0,1,0,0|0,1,0]=3 311 B7R1.1 ONC1CCCC1 33756 [0,1,0,1,0,0|0,1,0]=3 312 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.2 CC1CC(O)CN1 AT24888 [0,1,0,1,0,0|1,0,0]=3 314 B7R1.2 CC1CNC(C)C1 83923 [0,1,0,1,0,0|1,0,0]=3 315 B7R1.2 CN1CC[C@H](N)C1 56133 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.2 CN1CC[C@H](N)C1 AT11189 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [0,1,0,1,0,0|1,0,0]=3 318 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,1,0,1,0,0|1,0,0]=3 319 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,1,0,0|0,1,1]=4 320 B7R1.2 N[C@H]1CC[C@H](F)C1 C93268 [0,1,0,1,0,0|1,0,0]=3 321 B7R1.2 N[C@H]1CC[C@H](F)C1 C93270 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,1,0,0|0,1,1]=4 323 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,1,0,0|1,0,1]=4 324 B7R1.3 Br[C@H]1CCCNC1 C14028 [0,1,0,1,0,0|1,0,0]=3 325 B7R1.3 C=C1CCCNC1 W15931 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.3 C=C1CCNCC1 33821 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.3 C[C@H]1CCCCN1 N14212 [0,1,0,1,0,0|1,0,0]=3 329 B7R1.3 C[C@H]1CCCNC1 F14484 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.3 C[C@H]1CNCCS1 AT10751 [0,1,0,1,0,0|0,0,0]=2 331 B7R1.3 C[C@H]1CNCCS1 AT25278 [0,1,0,1,0,0|0,0,0]=2 332 B7R1.3 C[C@H]1CSCCN1 AT10756 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.3 C[C@H]1CSCCN1 AT10759 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.3 ClC1=CCCCC1 FD10699 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.3 NN1CCNCC1 I10257 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.3 NN1CCNCC1 P19252 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,1,0,1,0,0|1,0,1]=4 338 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.3 N[C@H]1CCCOC1 F31015 [0,1,0,1,0,0|0,1,0]=3 340 B7R1.3 N[C@H]1CCCOC1 P11042 [0,1,0,1,0,0|0,1,0]=3 341 B7R1.3 O=S1CCOCC1 A51207 [0,1,0,1,0,0|1,0,1]=4 342 B7R1.3 S=C1CCCCC1 N16924 [0,1,0,1,0,0|0,0,1]=3 343 B7R1.4 CC1CNCC1O 72148 [0,1,0,1,0,0|0,1,0]=3 344 B7R1.4 CC1CNCC1O AT22587 [0,1,0,1,0,0|0,1,0]=3 345 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.4 C[C@@H]1CNC[C@@H]1N AT23641 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.4 C[C@@H]1CNC[C@@H]1N F13020 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.4 C[C@@H]1CNC[C@@H]1N F13021 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|0,1,1]=4 350 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|0,1,1]=4 351 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,1,1]=4 352 B7R1.4 F[C@H]1CNC[C@H]1F AT14980 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.4 NC1CCCC1N 77840 [0,1,0,1,0,0|1,0,0]=3 354 B7R1.4 NC1COCC1O F19779 [0,1,0,1,0,0|1,1,0]=4 355 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,1,0,1,0,0|0,1,0]=3 356 B7R1.4 N[C@@H]1COC[C@@H]1O F53614 [0,1,0,1,0,0|1,1,0]=4 357 B7R1.4 N[C@@H]1COC[C@@H]1O P17902 [0,1,0,1,0,0|1,1,0]=4 358 B7R1.4 N[C@H]1COC[C@@H]1O P17884 [0,1,0,1,0,0|1,1,0]=4 359 B7R1.4 OC1COCC1Br AC8201 [0,1,0,1,0,0|1,1,0]=4 360 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,1,0,1,0,0|0,1,0]=3 361 B7R1.4 O[C@H]1CNC[C@@H]1F P15635 [0,1,0,1,0,0|1,1,0]=4 362 B7R1.4 O[C@H]1CNC[C@@H]1O AT22802 [0,1,0,1,0,0|1,1,0]=4 363 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [0,1,0,1,0,0|0,1,1]=4 364 B7R1.6 CCNC1COC1 F51700 [0,1,0,1,0,0|1,1,0]=4 365 B7R1.6 ICCC1COC1 AC4775 [0,1,0,1,0,0|1,0,0]=3 366 B7R1.6 N#CCC1CNC1 P11732 [0,1,0,1,0,0|1,0,1]=4 367 B7R1.6 NCCN1CCC1 F30399 [0,1,0,1,0,0|1,0,0]=3 368 B7R1.6 NNCC1CCC1 D87549 [0,1,0,1,0,0|1,0,0]=3 369 B7R1.6 OCC[C@H]1CCN1 D76473 [0,1,0,1,0,0|0,1,0]=3 370 B7R1.6 OCC[C@H]1CCN1 F50335 [0,1,0,1,0,0|0,1,0]=3 371 B7R1.8 CN1CC[C@@H]1CN P13167 [0,1,0,1,0,0|1,0,0]=3 372 B7R1.8 CN1CC[C@@H]1CN P13169 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.8 CN1CC[C@@H]1CN P15774 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.8 CN1CC[C@@H]1CN P15856 [0,1,0,1,0,0|1,0,0]=3 375 B7R1.8 OC[C@H]1CC[C@@H]1O D79582 [0,1,0,1,0,0|0,1,0]=3 376 B7R1.9 NC[C@@H]1C[C@@H]1CO AT20747 [0,1,0,1,0,0|0,1,0]=3 377 B7R1.9 OC[C@H]1C[C@@H]1CO AT12391 [0,1,0,1,0,0|0,1,0]=3 378 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|0,1,1]=4 379 B7R1.10 CN1CC(CN)C1 AT13378 [0,1,0,1,0,0|2,0,0]=4 380 B7R1.10 CNC1CC(O)C1 AT20141 [0,1,0,1,0,0|1,1,0]=4 381 B7R1.10 COC1CC(N)C1 P12017 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.10 CSC1CC(N)C1 AT20164 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|1,0,1]=4 384 B7R1.10 NCC1CC(O)C1 P11686 [0,1,0,1,0,0|1,0,0]=3 385 B7R1.10 NC[C@H]1C[C@@H](O)C1 P11930 [0,1,0,1,0,0|1,0,0]=3 386 B7R1.10 NC[C@H]1C[C@H](O)C1 P12114 [0,1,0,1,0,0|1,0,0]=3 387 B7R1.10 N[C@H]1C[C@H](CO)C1 P12115 [0,1,0,1,0,0|0,1,0]=3 388 B7R1.21 CCCC1(O)CC1 AT11368 [0,1,0,1,0,0|1,0,0]=3 389 B7R1.21 CCOC1(Br)CC1 F53374 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.21 CCOC1(N)CC1 AT19095 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.21 NCCC1(N)CC1 50075 [0,1,0,1,0,0|1,0,0]=3 392 B7R1.21 OCCC1(O)CC1 33693 [0,1,0,1,0,0|0,1,0]=3 393 B7R1.22 C#C[C@@H](N)C1CC1 AC1318 [0,1,0,1,0,0|1,0,1]=4 394 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|1,0,1]=4 395 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,1]=4 396 B7R1.22 NC[C@H](N)C1CC1 I11913 [0,1,0,1,0,0|1,0,0]=3 397 B7R1.22 NC[C@H](N)C1CC1 N10759 [0,1,0,1,0,0|1,0,0]=3 398 B7R1.22 NC[C@H](O)C1CC1 V10284 [0,1,0,1,0,0|1,0,0]=3 399 B7R1.22 N[C@@H](CO)C1CC1 AT25644 [0,1,0,1,0,0|0,1,0]=3 400 B7R1.22 N[C@@H](CO)C1CC1 N11216 [0,1,0,1,0,0|0,1,0]=3 401 B7R1.25 CC1(C=O)CCC1 90943 [0,1,0,1,0,0|0,1,1]=4 402 B7R1.25 CC1(CO)CSC1 D75149 [0,1,0,1,0,0|1,1,0]=4 403 B7R1.25 CC1(CS)COC1 CS1170 [0,1,0,1,0,0|1,0,0]=3 404 B7R1.25 CCC1(N)CNC1 P11231 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.25 CCC1(N)COC1 CS2262 [0,1,0,1,0,0|2,0,0]=4 406 B7R1.25 C[C@]1(CN)CCO1 D97140 [0,1,0,1,0,0|1,1,0]=4 407 B7R1.25 NCC1(F)CNC1 P15108 [0,1,0,1,0,0|2,0,0]=4 408 B7R1.25 OCC1(F)CNC1 38894 [0,1,0,1,0,0|1,1,0]=4 409 B7R1.7 NCCOC1CC1 AT11523 [0,1,0,1,0,0|1,0,0]=3 410 B7R1.7 OCCNC1CC1 AT25786 [0,1,0,1,0,0|0,1,0]=3 411 B7R1.14 CC1(C)NCCO1 A51220 [0,1,0,1,0,0|1,1,0]=4 412 B7R1.14 CC1(N)CCCC1 F50575 [0,1,0,1,0,0|1,0,0]=3 413 B7R1.14 C[C@]1(N)CCNC1 97388 [0,1,0,1,0,0|2,0,0]=4 414 B7R1.14 C[C@]1(N)CCOC1 AT12753 [0,1,0,1,0,0|2,0,0]=4 415 B7R1.17 N[C@H]1CCC1(F)F P14097 [0,1,0,1,0,0|2,0,0]=4 416 B7R1.18 C[C@H](N)C1CCC1 32380 [0,1,0,1,0,0|1,0,0]=3 417 B7R1.18 C[C@H](N)C1CCC1 93059 [0,1,0,1,0,0|1,0,0]=3 418 B7R1.18 C[C@H](N)C1CCC1 93061 [0,1,0,1,0,0|1,0,0]=3 419 B7R1.18 NC(=S)C1CCC1 N12939 [0,1,0,1,0,0|0,0,2]=4 420 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|0,1,1]=4 421 B7R1.20 CC(C)NC1CC1 AT12484 [0,1,0,1,0,0|2,0,0]=4 422 B7R1.23 CC1(C)C[C@@H]1CN 69322 [0,1,0,1,0,0|1,0,0]=3 423 B7R1.23 CC1(C)C[C@@H]1CN AT12868 [0,1,0,1,0,0|1,0,0]=3 424 B7R1.23 FC1(F)C[C@@H]1CBr AT12585 [0,1,0,1,0,0|2,0,0]=4 425 B7R1.23 FC1(F)C[C@@H]1CI AT12586 [0,1,0,1,0,0|2,0,0]=4 426 B7R1.23 NC[C@H]1CC1(F)F AT12581 [0,1,0,1,0,0|2,0,0]=4 427 B7R1.24 C1=CCCNCC1 C13802 [0,1,0,1,0,0|1,0,1]=4 428 B7R1.24 C1CCCNCC1 D77224 [0,1,0,1,0,0|1,0,0]=3 429 B7R1.24 C1CCNNCC1 AB9014 [0,1,0,1,0,0|1,0,0]=3 430 B7R1.24 C1CNCCSC1 W16417 [0,1,0,1,0,0|0,0,0]=2 431 B7R2.13 C1CC2CC2N1 P10693 [0,0,0,2,0,0|1,0,0]=3