0 B4R0.2 C#CCSC AT19944 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.2 C=C=CCC T72673 [0,0,0,0,0,0|1,0,2]=3 2 B4R0.2 C=CCCI C77576 [0,0,0,0,0,0|1,0,2]=3 3 B4R0.2 C=CCCN AT25938 [0,0,0,0,0,0|0,0,2]=2 4 B4R0.2 CC#CCN AT19966 [0,0,0,0,0,0|0,0,2]=2 5 B4R0.2 CCNCC T70517 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.2 CC\C=C\Br F11593 [0,0,0,0,0,0|1,0,2]=3 7 B4R0.2 CNCCS AT25552 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.2 COCCS AT13674 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.2 NCCCI AC8002 [0,0,0,0,0,0|1,0,0]=1 10 B4R0.2 NCCCN T70141 [0,0,0,0,0,0|1,0,0]=1 11 B4R0.2 NCCCN T70477 [0,0,0,0,0,0|1,0,0]=1 12 B4R0.2 NCCNO AT14839 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.2 [2H]OCCC D99167 [0,0,0,0,0,0|2,0,0]=2 14 B3R0.1 CC#CI T72724 [1,0,0,0,0,0|1,0,2]=4 15 B3R0.1 CCCN T71779 [1,0,0,0,0,0|0,0,0]=1 16 B3R0.1 NCCI AC7986 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.1 [2H]CCBr D98237 [1,0,0,0,0,0|2,0,0]=3 18 B3R0.1 [2H]OCC D99756 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.1 C#CC[C@H](C)N AT12968 [0,1,0,0,0,0|0,0,2]=3 20 B5R0.1 C=C(C)CCC D91296 [0,1,0,0,0,0|1,0,1]=3 21 B5R0.1 C=CCC(=C)C T72918 [0,1,0,0,0,0|1,0,2]=4 22 B5R0.1 C=CC[C@H](C)N AT12969 [0,1,0,0,0,0|0,0,2]=3 23 B5R0.1 CC(=O)CCBr D82681 [0,1,0,0,0,0|1,0,1]=3 24 B5R0.1 CC(C)CNN AR2531 [0,1,0,0,0,0|1,0,0]=2 25 B5R0.1 CC(C)\C=N\O D77551 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.1 CCC[C@H](C)N N10856 [0,1,0,0,0,0|0,0,0]=1 27 B5R0.1 CCC[C@H](C)N N15476 [0,1,0,0,0,0|0,0,0]=1 28 B5R0.1 CN(C)CCBr F20843 [0,1,0,0,0,0|2,0,0]=3 29 B5R0.1 CNCC(C)=O 72642 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.1 CONC(C)C AT24926 [0,1,0,0,0,0|3,0,0]=4 31 B5R0.1 CONC(N)=O AT24902 [0,1,0,0,0,0|2,0,1]=4 32 B5R0.1 CSC[C@H](C)N AT10784 [0,1,0,0,0,0|1,0,0]=2 33 B5R0.1 C[C@H](N)CC#N N14213 [0,1,0,0,0,0|0,0,2]=3 34 B5R0.1 C[C@H](N)CCO 83613 [0,1,0,0,0,0|1,0,0]=2 35 B5R0.1 C[C@H](N)CCO 83649 [0,1,0,0,0,0|1,0,0]=2 36 B5R0.1 C[C@H](O)CCN D77181 [0,1,0,0,0,0|0,0,0]=1 37 B5R0.1 C[C@H](O)CCN D77194 [0,1,0,0,0,0|0,0,0]=1 38 B5R0.1 C[C@H](O)CNN W10671 [0,1,0,0,0,0|1,0,0]=2 39 B5R0.1 C[C@H](O)CON AT14481 [0,1,0,0,0,0|1,0,0]=2 40 B5R0.1 C[S@](=O)CCN AT24516 [0,1,0,0,0,0|1,0,0]=2 41 B5R0.1 C[S@](=O)CCN AT24517 [0,1,0,0,0,0|1,0,0]=2 42 B5R0.1 C[S@](=O)CCO E72546 [0,1,0,0,0,0|2,0,0]=3 43 B5R0.1 C\C(I)=C/CI AC6903 [0,1,0,0,0,0|1,0,2]=4 44 B5R0.1 C\C=C/C(C)C T72834 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.1 N=C(N)CCO AT21673 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.1 NCCC(=O)O T70551 [0,1,0,0,0,0|1,0,1]=3 47 B5R0.1 NCCC(N)=O AC6190 [0,1,0,0,0,0|1,0,1]=3 48 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,1,0,0,0,0|2,0,0]=3 49 B5R0.1 NCC[P@H](=O)O S12399 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.1 [2H]C(=O)OCC D98566 [0,1,0,0,0,0|2,0,1]=4 51 B5R0.2 C#CCCC#C T72733 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.2 C#CCCOC AC9661 [0,1,0,0,0,0|1,0,1]=3 53 B5R0.2 C#CCNCC AT19974 [0,1,0,0,0,0|1,0,1]=3 54 B5R0.2 C=CCCC#N C16042 [0,1,0,0,0,0|0,0,3]=4 55 B5R0.2 C=CCCON S12259 [0,1,0,0,0,0|0,0,2]=3 56 B5R0.2 CC#CCNC AT19972 [0,1,0,0,0,0|0,0,2]=3 57 B5R0.2 CCCC#CI T71796 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.2 CCCCNN AC6660 [0,1,0,0,0,0|0,0,0]=1 59 B5R0.2 CCCCNO AT14838 [0,1,0,0,0,0|0,0,0]=1 60 B5R0.2 CCCNOC AT24927 [0,1,0,0,0,0|2,0,0]=3 61 B5R0.2 CNCCSC D87904 [0,1,0,0,0,0|1,0,0]=2 62 B5R0.2 COCCNN AC7088 [0,1,0,0,0,0|1,0,0]=2 63 B5R0.2 CONCCO AT24903 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.2 C\C=C\CCN AT22492 [0,1,0,0,0,0|0,0,1]=2 65 B5R0.2 N#CCCCN N13271 [0,1,0,0,0,0|0,0,1]=2 66 B5R0.2 N#CCCNN F20777 [0,1,0,0,0,0|1,0,1]=3 67 B5R0.2 NCC#CCN AT19982 [0,1,0,0,0,0|0,0,2]=3 68 B5R0.2 NCC#CCO AT19985 [0,1,0,0,0,0|0,0,2]=3 69 B5R0.2 NCCCNN W10659 [0,1,0,0,0,0|1,0,0]=2 70 B5R0.2 NCCCNO AT14843 [0,1,0,0,0,0|1,0,0]=2 71 B5R0.2 NNCCCO W10664 [0,1,0,0,0,0|1,0,0]=2 72 B5R0.2 NOCCCO P16653 [0,1,0,0,0,0|1,0,0]=2 73 B5R0.2 [2H]OCCCC D98922 [0,1,0,0,0,0|1,0,0]=2 74 B5R0.2 [2H]OCCO[2H] D98232 [0,1,0,0,0,0|3,0,0]=4 75 B5R0.3 C#C[C@@H](C)CC W11641 [0,1,0,0,0,0|1,0,1]=3 76 B5R0.3 C#C[C@@H](N)CO F30984 [0,1,0,0,0,0|1,0,2]=4 77 B5R0.3 C=C(CC)CBr C77504 [0,1,0,0,0,0|1,0,1]=3 78 B5R0.3 C=C(CC)CC D90428 [0,1,0,0,0,0|1,0,1]=3 79 B5R0.3 CC(CI)CI AC4732 [0,1,0,0,0,0|2,0,0]=3 80 B5R0.3 CCC(=O)CCl AT22640 [0,1,0,0,0,0|1,0,1]=3 81 B5R0.3 CCP(Cl)CC A12755 [0,1,0,0,0,0|2,0,0]=3 82 B5R0.3 CC[C@H](C)CBr D86395 [0,1,0,0,0,0|1,0,0]=2 83 B5R0.3 CC[C@H](C)CN 88661 [0,1,0,0,0,0|0,0,0]=1 84 B5R0.3 CC[C@H](C)CO 88660 [0,1,0,0,0,0|1,0,0]=2 85 B5R0.3 CC[C@H](C)NN AB8698 [0,1,0,0,0,0|1,0,0]=2 86 B5R0.3 CC[C@H](C)ON AT14504 [0,1,0,0,0,0|1,0,0]=2 87 B5R0.3 CC[C@H](N)C#N AT12684 [0,1,0,0,0,0|0,0,2]=3 88 B5R0.3 CC[C@H](N)C#N AT12685 [0,1,0,0,0,0|0,0,2]=3 89 B5R0.3 CC[C@H](N)C#N N14345 [0,1,0,0,0,0|0,0,2]=3 90 B5R0.3 CNC(=O)NN A50867 [0,1,0,0,0,0|2,0,1]=4 91 B5R0.3 CN[C@@H](C)C#N AT19980 [0,1,0,0,0,0|1,0,2]=4 92 B5R0.3 COC(=N)CCl H10399 [0,1,0,0,0,0|2,0,1]=4 93 B5R0.3 CO[C@@H](C)CN 91000 [0,1,0,0,0,0|1,0,0]=2 94 B5R0.3 CSC(=N)NN H11081 [0,1,0,0,0,0|2,0,1]=4 95 B5R0.3 C[C@@H](CO)CBr C16753 [0,1,0,0,0,0|2,0,0]=3 96 B5R0.3 NC[C@H](F)CO AT21904 [0,1,0,0,0,0|1,0,0]=2 97 B5R0.3 O=C[C@@H](O)CO C15860 [0,1,0,0,0,0|2,0,1]=4 98 B5R0.3 O=C[C@@H](O)CO S10019 [0,1,0,0,0,0|2,0,1]=4 99 B5R0.3 OCC(F)CO AT19575 [0,1,0,0,0,0|2,0,0]=3 100 B5R0.3 [2H]N(CC)CC D98468 [0,1,0,0,0,0|2,0,0]=3 101 B5R1.1 C1=NCCO1 F18129 [0,0,0,1,0,0|1,0,2]=4 102 B5R1.1 C1=NNCC1 F12428 [0,0,0,1,0,0|1,0,1]=3 103 B5R1.1 C1CNOC1 F14141 [0,0,0,1,0,0|1,0,0]=2 104 B5R1.2 C[C@H]1CCN1 71554 [0,0,0,1,0,0|0,0,0]=1 105 B5R1.2 FC1CNC1 31039 [0,0,0,1,0,0|2,0,0]=3 106 B5R1.2 IC1CNC1 P11673 [0,0,0,1,0,0|2,0,0]=3 107 B5R1.2 NC1CNC1 AC2715 [0,0,0,1,0,0|1,0,0]=2 108 B5R1.2 O=C1CNC1 D87722 [0,0,0,1,0,0|2,0,1]=4 109 B5R1.3 C=CC1CC1 59738 [0,0,0,1,0,0|1,0,1]=3 110 B5R1.3 IC[C@H]1CO1 CS1242 [0,0,0,1,0,0|2,0,0]=3 111 B5R1.3 NNC1CC1 P19257 [0,0,0,1,0,0|1,0,0]=2 112 B5R1.3 SCC1CC1 AT12991 [0,0,0,1,0,0|1,0,0]=2 113 B5R1.4 C[C@H]1C[C@@H]1N 73029 [0,0,0,1,0,0|0,0,0]=1 114 B5R1.4 N[C@@H]1C[C@@H]1F CS2913 [0,0,0,1,0,0|1,0,0]=2 115 B2R0.1 CCN T72544 [2,0,0,0,0,0|0,0,0]=2 116 B2R0.1 CNC 44403 [2,0,0,0,0,0|1,0,0]=3 117 B2R0.1 CON F16476 [2,0,0,0,0,0|1,0,0]=3 118 B4R0.1 C=C(Br)CN 94099 [1,1,0,0,0,0|0,0,2]=4 119 B4R0.1 C=C(Br)CN AC8267 [1,1,0,0,0,0|0,0,2]=4 120 B4R0.1 CC(=O)CN D87844 [1,1,0,0,0,0|0,0,1]=3 121 B4R0.1 CC(C)CN T72053 [1,1,0,0,0,0|0,0,0]=2 122 B4R0.1 CC[13C](=O)O D99417 [1,1,0,0,0,0|1,0,1]=4 123 B4R0.1 CC[C@H](C)N 90231 [1,1,0,0,0,0|0,0,0]=2 124 B4R0.1 CC[C@H](C)N N12286 [1,1,0,0,0,0|0,0,0]=2 125 B4R0.1 CC[C@H](C)N N12342 [1,1,0,0,0,0|0,0,0]=2 126 B4R0.1 C[C@H](O)C#N 12324 [1,1,0,0,0,0|0,0,2]=4 127 B4R0.1 C[C@H](S)CO AC8877 [1,1,0,0,0,0|1,0,0]=3 128 B4R0.1 C[C@H](S)CS T72965 [1,1,0,0,0,0|1,0,0]=3 129 B4R0.1 N=C(N)CF AT24452 [1,1,0,0,0,0|1,0,1]=4 130 B4R0.1 NCC(N)=O FD21645 [1,1,0,0,0,0|1,0,1]=4 131 B4R0.1 [15NH2]CC(=O)O 41444 [1,1,0,0,0,0|1,0,1]=4 132 B4R0.1 [2H]OC(C)C D98571 [1,1,0,0,0,0|2,0,0]=4 133 B4R0.1 [2H][C@H](Br)CC D99041 [1,1,0,0,0,0|1,0,0]=3 134 B6R0.1 C=CC[C@H](N)CO N11070 [0,2,0,0,0,0|0,0,2]=4 135 B6R0.1 C=CC[C@H](N)CO N11385 [0,2,0,0,0,0|0,0,2]=4 136 B6R0.1 C=CC[C@H](N)CO N15485 [0,2,0,0,0,0|0,0,2]=4 137 B6R0.1 C=CC[C@H](O)CN AT10905 [0,2,0,0,0,0|0,0,1]=3 138 B6R0.1 C=C[C@@H](C)CCC T72328 [0,2,0,0,0,0|1,0,0]=3 139 B6R0.1 CCC[C@H](C)CBr S11885 [0,2,0,0,0,0|1,0,0]=3 140 B6R0.1 CCOC(=N)CCl AC8745 [0,2,0,0,0,0|1,0,1]=4 141 B6R0.1 CC[C@H](N)CCO AT22371 [0,2,0,0,0,0|1,0,0]=3 142 B6R0.1 CC[C@H](N)COC D87652 [0,2,0,0,0,0|1,0,0]=3 143 B6R0.1 CC[C@H](N)COC D87653 [0,2,0,0,0,0|1,0,0]=3 144 B6R0.1 CC[C@H](O)CC#N A50899 [0,2,0,0,0,0|0,0,1]=3 145 B6R0.1 CNC[C@@H](C)CN T70175 [0,2,0,0,0,0|0,0,0]=2 146 B6R0.1 CNC[C@H](O)CO 56523 [0,2,0,0,0,0|1,0,0]=3 147 B6R0.1 CNC[C@H](O)CO 56531 [0,2,0,0,0,0|1,0,0]=3 148 B6R0.1 COCC(=O)CCl D85993 [0,2,0,0,0,0|1,0,1]=4 149 B6R0.1 COC[C@@H](C)CO O10176 [0,2,0,0,0,0|1,0,0]=3 150 B6R0.1 COC[C@@H](N)CO 91276 [0,2,0,0,0,0|1,0,0]=3 151 B6R0.1 COC[C@@H](N)CO 91277 [0,2,0,0,0,0|1,0,0]=3 152 B6R0.1 COC[C@@H](N)CO C90595 [0,2,0,0,0,0|1,0,0]=3 153 B6R0.1 COC[C@@H](O)CN 94766 [0,2,0,0,0,0|0,0,0]=2 154 B6R0.1 COC[C@@H](O)CN 98632 [0,2,0,0,0,0|0,0,0]=2 155 B6R0.1 COC[C@H](C)C#N C77646 [0,2,0,0,0,0|0,0,2]=4 156 B6R0.1 COC[C@H](N)C#N AT12993 [0,2,0,0,0,0|1,0,0]=3 157 B6R0.1 CSC[C@@H](N)CO 96818 [0,2,0,0,0,0|1,0,0]=3 158 B6R0.1 CSC[C@@H](N)CO 96819 [0,2,0,0,0,0|1,0,0]=3 159 B6R0.1 C[C@H](CN)CCO AT20757 [0,2,0,0,0,0|0,0,0]=2 160 B6R0.1 C[C@H](CO)CCO 96740 [0,2,0,0,0,0|1,0,0]=3 161 B6R0.1 NC[C@@H](N)CCO AT20759 [0,2,0,0,0,0|0,0,0]=2 162 B6R0.1 N[C@H](CO)CCO AB10001 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.1 O=C(CCCl)NO AC8818 [0,2,0,0,0,0|1,0,1]=4 164 B6R0.1 O[C@H](CCl)CCCl T70626 [0,2,0,0,0,0|1,0,0]=3 165 B6R0.1 [2H]OC[C@H](C)O[2H] D98238 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.2 CC(C)C[C@H](C)N 90224 [0,2,0,0,0,0|0,0,0]=2 167 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,2,0,0,0,0|1,0,0]=3 168 B6R0.2 C[C@H](N)CN(C)C C78207 [0,2,0,0,0,0|1,0,0]=3 169 B6R0.2 C[C@H](N)CN(C)C C78491 [0,2,0,0,0,0|1,0,0]=3 170 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,2,0,0,0,0|1,0,1]=4 171 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,2,0,0,0,0|1,0,1]=4 172 B6R0.3 CC(C)[C@@H](O)CN V10285 [0,2,0,0,0,0|0,0,0]=2 173 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,2,0,0,0,0|1,0,1]=4 174 B6R0.3 CC(O)C(N)CO D75101 [0,2,0,0,0,0|1,0,0]=3 175 B6R0.3 CCC(=O)C(N)=S 94003 [0,2,0,0,0,0|0,0,2]=4 176 B6R0.3 CCC(C)C(C)N 78513 [0,2,0,0,0,0|0,0,0]=2 177 B6R0.3 CCC(N)C(C)O N14662 [0,2,0,0,0,0|1,0,0]=3 178 B6R0.3 CC[C@H](N)C(C)C 74049 [0,2,0,0,0,0|1,0,0]=3 179 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,2,0,0,0,0|1,0,1]=4 180 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,2,0,0,0,0|1,0,1]=4 181 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [0,2,0,0,0,0|1,0,0]=3 182 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [0,2,0,0,0,0|1,0,0]=3 183 B6R0.3 ClC[C@H](Cl)C(Cl)Cl T71984 [0,2,0,0,0,0|2,0,0]=4 184 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,2,0,0,0,0|1,0,1]=4 185 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,2,0,0,0,0|1,0,1]=4 186 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,2,0,0,0,0|1,0,1]=4 187 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,2,0,0,0,0|1,0,1]=4 188 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,2,0,0,0,0|1,0,1]=4 189 B6R0.3 NC[C@H](O)C(F)F 70902 [0,2,0,0,0,0|1,0,0]=3 190 B6R0.3 NC[C@H](O)C(F)F AC1730 [0,2,0,0,0,0|1,0,0]=3 191 B6R0.3 OC[C@H](O)C(F)F AT21960 [0,2,0,0,0,0|2,0,0]=4 192 B6R0.4 C#CCCN(C)C AC9551 [0,2,0,0,0,0|0,0,2]=4 193 B6R0.4 C=C(C)CCCO 71061 [0,2,0,0,0,0|1,0,0]=3 194 B6R0.4 CC(C)CCNN AC3937 [0,2,0,0,0,0|0,0,0]=2 195 B6R0.4 CC(C)OCCS AT13760 [0,2,0,0,0,0|1,0,0]=3 196 B6R0.4 CCCNC(=S)[S-] I11294 [0,2,0,0,0,0|1,0,1]=4 197 B6R0.4 CCNCC(=O)O T72729 [0,2,0,0,0,0|1,0,1]=4 198 B6R0.4 CCNC[C@H](C)O 91070 [0,2,0,0,0,0|1,0,0]=3 199 B6R0.4 CN(C)CCNN W16036 [0,2,0,0,0,0|1,0,0]=3 200 B6R0.4 CNCCC(N)=O C78256 [0,2,0,0,0,0|0,0,1]=3 201 B6R0.4 C[C@H](N)CCCO AT20758 [0,2,0,0,0,0|0,0,0]=2 202 B6R0.4 C[C@H](O)CCC#N F51113 [0,2,0,0,0,0|0,0,1]=3 203 B6R0.4 C[C@H](O)CCCBr A11305 [0,2,0,0,0,0|1,0,0]=3 204 B6R0.4 C[C@H](O)CCCN AT20756 [0,2,0,0,0,0|0,0,0]=2 205 B6R0.4 NC(=O)CCCO AT20755 [0,2,0,0,0,0|0,0,1]=3 206 B6R0.4 NC(=S)NCCO AT24984 [0,2,0,0,0,0|1,0,1]=4 207 B6R0.4 NCCCC(=O)O T70552 [0,2,0,0,0,0|0,0,1]=3 208 B6R0.4 NCCCC(N)=O AC5898 [0,2,0,0,0,0|0,0,1]=3 209 B6R0.4 NCCOC(F)F 89964 [0,2,0,0,0,0|1,0,0]=3 210 B6R0.4 NOCCC(=O)O AT14539 [0,2,0,0,0,0|1,0,1]=4 211 B6R0.4 O=[N+]([O-])CCCO A12344 [0,2,0,0,0,0|1,0,1]=4 212 B6R0.4 [2H][C@H](Br)CCCC D99408 [0,2,0,0,0,0|1,0,0]=3 213 B6R0.5 C=CCC(C)(C)N 68260 [0,2,0,0,0,0|0,0,2]=4 214 B6R0.5 CC(C)(C)CON AT14507 [0,2,0,0,0,0|1,0,0]=3 215 B6R0.5 CC(C)(I)CCO AC4846 [0,2,0,0,0,0|1,0,0]=3 216 B6R0.5 CC(F)(F)CCO AT12474 [0,2,0,0,0,0|1,0,0]=3 217 B6R0.5 CCCC(C)(C)C D87693 [0,2,0,0,0,0|1,0,0]=3 218 B6R0.5 CCCP(=O)(Cl)Cl F17192 [0,2,0,0,0,0|2,0,0]=4 219 B6R0.5 CCNS(N)(=O)=O AT20292 [0,2,0,0,0,0|2,0,0]=4 220 B6R0.5 CNCC(C)(C)F F53133 [0,2,0,0,0,0|2,0,0]=4 221 B6R0.5 CNCC(F)(F)F D87860 [0,2,0,0,0,0|2,0,0]=4 222 B6R0.5 C[N+](C)(C)CCO AC6994 [0,2,0,0,0,0|2,0,0]=4 223 B6R0.5 NNCC(F)(F)F 95100 [0,2,0,0,0,0|2,0,0]=4 224 B6R0.5 NOCC(F)(F)F D76609 [0,2,0,0,0,0|2,0,0]=4 225 B6R0.5 [2H]C([2H])([2H])CCBr D98803 [0,2,0,0,0,0|2,0,0]=4 226 B6R0.5 [2H]C([2H])([2H])CCI D99587 [0,2,0,0,0,0|2,0,0]=4 227 B6R0.5 [2H]C([2H])([2H])CCN D98520 [0,2,0,0,0,0|1,0,0]=3 228 B6R0.5 [2H]C([2H])([2H])CCN D98866 [0,2,0,0,0,0|1,0,0]=3 229 B6R0.5 [2H]C([2H])([2H])CCO D99664 [0,2,0,0,0,0|2,0,0]=4 230 B6R0.5 [2H]C([2H])([2H])NCC D99639 [0,2,0,0,0,0|2,0,0]=4 231 B6R0.6 C#CCCCCN D76652 [0,2,0,0,0,0|0,0,0]=2 232 B6R0.6 C#CCNCCO AT20718 [0,2,0,0,0,0|1,0,1]=4 233 B6R0.6 C#CCSCCN AT19952 [0,2,0,0,0,0|0,0,1]=3 234 B6R0.6 C#CCSCCO AT19948 [0,2,0,0,0,0|1,0,1]=4 235 B6R0.6 C=CCCCC=C T72268 [0,2,0,0,0,0|1,0,1]=4 236 B6R0.6 C=CCSCCN AT25545 [0,2,0,0,0,0|0,0,1]=3 237 B6R0.6 CCNCCSC AT25567 [0,2,0,0,0,0|1,0,0]=3 238 B6R0.6 CCOCCNN AC6859 [0,2,0,0,0,0|0,0,0]=2 239 B6R0.6 CCOCCON AT14482 [0,2,0,0,0,0|0,0,0]=2 240 B6R0.6 CNCCCC#N AB10346 [0,2,0,0,0,0|0,0,1]=3 241 B6R0.6 CNCCCOC F15969 [0,2,0,0,0,0|0,0,0]=2 242 B6R0.6 COCCCC#N C77649 [0,2,0,0,0,0|0,0,1]=3 243 B6R0.6 COCCCCN C77605 [0,2,0,0,0,0|0,0,0]=2 244 B6R0.6 COCCCON AT14486 [0,2,0,0,0,0|0,0,0]=2 245 B6R0.6 COCCN=C=O D87777 [0,2,0,0,0,0|1,0,1]=4 246 B6R0.6 CSCCN=C=S AT25553 [0,2,0,0,0,0|1,0,1]=4 247 B6R0.6 C\C=C/CCCCl T71143 [0,2,0,0,0,0|1,0,0]=3 248 B6R0.6 ClCCNCCCl AB10357 [0,2,0,0,0,0|1,0,0]=3 249 B6R0.6 N#CCCCCN AC2033 [0,2,0,0,0,0|0,0,0]=2 250 B6R0.6 NCCOCCF AT12496 [0,2,0,0,0,0|0,0,0]=2 251 B6R0.6 NCCSCCO AT25550 [0,2,0,0,0,0|0,0,0]=2 252 B6R0.6 O=CNCCCO AC9004 [0,2,0,0,0,0|1,0,0]=3 253 B6R0.6 OCCNCCO AB10274 [0,2,0,0,0,0|1,0,0]=3 254 B6R0.6 OCCOCCI C77657 [0,2,0,0,0,0|1,0,0]=3 255 B6R0.6 [2H]OCCCCC D99155 [0,2,0,0,0,0|1,0,0]=3 256 B6R0.6 [N-]=[N+]=NCCCN F19638 [0,2,0,0,0,0|1,0,0]=3 257 B6R0.8 C=C[C@@](C)(O)CN FD13138 [0,2,0,0,0,0|0,0,2]=4 258 B6R0.8 CC(C)(CO)ON AT14544 [0,2,0,0,0,0|2,0,0]=4 259 B6R0.8 CCC(C)(Br)CC F20158 [0,2,0,0,0,0|1,0,0]=3 260 B6R0.8 CC[C@](C)(N)C#N 20939 [0,2,0,0,0,0|0,0,2]=4 261 B6R0.8 CC[C@](C)(N)CO D75057 [0,2,0,0,0,0|1,0,0]=3 262 B6R0.8 CC[C@](C)(O)CO D78587 [0,2,0,0,0,0|1,0,0]=3 263 B6R0.8 COC(C)(C)CN D87550 [0,2,0,0,0,0|1,0,0]=3 264 B6R0.8 COC(C)(C)CN W19681 [0,2,0,0,0,0|1,0,0]=3 265 B6R0.8 CSC(C)(C)CCl AT13953 [0,2,0,0,0,0|2,0,0]=4 266 B6R0.8 CSC(C)(C)CN AT13938 [0,2,0,0,0,0|1,0,0]=3 267 B6R0.8 CSC(C)(C)CO AT13941 [0,2,0,0,0,0|2,0,0]=4 268 B6R0.8 C[C@](O)(CN)CO AT10630 [0,2,0,0,0,0|1,0,0]=3 269 B6R0.8 ClCC(Cl)(Cl)CCl T71704 [0,2,0,0,0,0|2,0,0]=4 270 B6R0.8 [2H]C([2H])(C=O)CC D98579 [0,2,0,0,0,0|1,0,1]=4 271 B6R0.8 [2H]C([2H])(CC)CBr D98198 [0,2,0,0,0,0|1,0,0]=3 272 B6R0.8 [2H]C([2H])(CO)CO D98164 [0,2,0,0,0,0|2,0,0]=4 273 B6R0.9 CCC(OC)OC D87756 [0,2,0,0,0,0|2,0,0]=4 274 B6R0.9 CC[C@H](C#N)C=O 81909 [0,2,0,0,0,0|0,0,2]=4 275 B6R1.2 C[C@H]1CCNC1 71655 [0,1,0,1,0,0|0,0,0]=2 276 B6R1.2 FC1CCCC1 T71800 [0,1,0,1,0,0|1,0,0]=3 277 B6R1.2 F[C@H]1CCNC1 FD10498 [0,1,0,1,0,0|0,0,0]=2 278 B6R1.2 N=C1NCCN1 AT25110 [0,1,0,1,0,0|1,0,1]=4 279 B6R1.2 O=C1CCON1 A11072 [0,1,0,1,0,0|1,0,1]=4 280 B6R1.2 O=C1CNCN1 C15062 [0,1,0,1,0,0|1,0,1]=4 281 B6R1.2 O[C@H]1CNOC1 AT14847 [0,1,0,1,0,0|1,0,0]=3 282 B6R1.3 O=C=NC1CC1 AC8066 [0,1,0,1,0,0|1,0,1]=4 283 B6R1.5 CC1CC(C)N1 P20516 [0,1,0,1,0,0|0,0,0]=2 284 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,1,0,1,0,0|0,0,1]=3 285 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,1,0,1,0,0|0,0,0]=2 286 B6R1.5 NC1CC(=O)C1 D78737 [0,1,0,1,0,0|0,0,1]=3 287 B6R1.5 NC1CC(Cl)C1 AT13059 [0,1,0,1,0,0|0,0,0]=2 288 B6R1.5 NC1CC(F)C1 P12018 [0,1,0,1,0,0|0,0,0]=2 289 B6R1.5 N[C@H]1C[C@@H](Br)C1 AT13083 [0,1,0,1,0,0|0,0,0]=2 290 B6R1.5 N[C@H]1C[C@@H](O)C1 29968 [0,1,0,1,0,0|0,0,0]=2 291 B6R1.5 O[C@H]1C[C@H](Br)C1 AT12400 [0,1,0,1,0,0|1,0,0]=3 292 B6R1.8 CC1CC1C#N C77546 [0,1,0,1,0,0|0,0,1]=3 293 B6R1.8 CC1CC1CBr P20770 [0,1,0,1,0,0|1,0,0]=3 294 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [0,1,0,1,0,0|0,0,0]=2 295 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [0,1,0,1,0,0|0,0,0]=2 296 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [0,1,0,1,0,0|1,0,0]=3 297 B6R1.9 CC1(C)C[C@@H]1N AT11452 [0,1,0,1,0,0|0,0,0]=2 298 B6R1.9 N[C@H]1CC1(F)F AT11294 [0,1,0,1,0,0|1,0,0]=3 299 B6R1.9 N[C@H]1CC1(F)F P11642 [0,1,0,1,0,0|1,0,0]=3 300 B6R1.10 CC1(F)CNC1 D79173 [0,1,0,1,0,0|2,0,0]=4 301 B6R1.10 O=S1(=O)CCC1 A12652 [0,1,0,1,0,0|2,0,0]=4 302 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,1,0,1,0,0|1,0,1]=4 303 B6R1.1 C1CCNCC1 S11730 [0,1,0,1,0,0|0,0,0]=2 304 B6R1.1 C1CCONC1 P10408 [0,1,0,1,0,0|0,0,0]=2 305 B6R1.1 C1CNCOC1 C72764 [0,1,0,1,0,0|0,0,0]=2 306 B6R1.4 CC1CCC1N W15200 [0,1,0,1,0,0|0,0,0]=2 307 B6R1.4 CC1NCC1O P13360 [0,1,0,1,0,0|0,0,0]=2 308 B6R1.4 CC1OCC1N P20429 [0,1,0,1,0,0|0,0,0]=2 309 B6R1.4 C[C@H]1NC[C@@H]1O AT24512 [0,1,0,1,0,0|0,0,0]=2 310 B6R1.4 N[C@H]1CC[C@@H]1O AT10977 [0,1,0,1,0,0|0,0,0]=2 311 B6R1.6 CNC1COC1 F51705 [0,1,0,1,0,0|1,0,0]=3 312 B6R1.6 ClC[C@H]1CCO1 32069 [0,1,0,1,0,0|1,0,0]=3 313 B6R1.6 N#CC1CSC1 56781 [0,1,0,1,0,0|0,0,2]=4 314 B6R1.6 N#C[C@@H]1CCN1 P14909 [0,1,0,1,0,0|0,0,1]=3 315 B6R1.6 NOC1CCC1 97653 [0,1,0,1,0,0|0,0,0]=2 316 B6R1.6 NOC1COC1 97652 [0,1,0,1,0,0|1,0,0]=3 317 B6R1.7 C#CC1(N)CC1 F51939 [0,1,0,1,0,0|1,0,1]=4 318 B6R1.7 CC1(C#N)CC1 94087 [0,1,0,1,0,0|0,0,2]=4 319 B6R1.7 C[C@]1(CBr)CO1 AC6229 [0,1,0,1,0,0|2,0,0]=4 320 B6R1.7 NCC1(N)CC1 91266 [0,1,0,1,0,0|0,0,0]=2