0 B3R0.1 CC#CI T72724 [0,0,0,0,0,0|1,1,2]=4 1 B3R0.1 CCCN T71779 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.1 NCCI AC7986 [0,0,0,0,0,0|1,1,0]=2 3 B3R0.1 [2H]CCBr D98237 [0,0,0,0,0,0|1,1,0]=2 4 B3R0.1 [2H]OC=O D99054 [0,0,0,0,0,0|3,0,1]=4 5 B3R0.1 [2H]OCC D99756 [0,0,0,0,0,0|3,0,0]=3 6 B2R0.1 CCN T72544 [1,0,0,0,0,0|1,0,0]=2 7 B2R0.1 CNC 44403 [1,0,0,0,0,0|2,0,0]=3 8 B2R0.1 CON F16476 [1,0,0,0,0,0|2,0,0]=3 9 B2R0.1 N#[13C][K] AT25919 [1,0,0,0,0,0|2,0,1]=4 10 B2R0.1 O=[15N][O-] 41396 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 C=C(Br)CN 94099 [0,1,0,0,0,0|1,1,1]=4 12 B4R0.1 C=C(Br)CN AC8267 [0,1,0,0,0,0|1,1,1]=4 13 B4R0.1 C=C(Cl)CI AT26028 [0,1,0,0,0,0|0,1,1]=3 14 B4R0.1 CC(=O)CN D87844 [0,1,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(C)CN T72053 [0,1,0,0,0,0|2,0,0]=3 16 B4R0.1 CC[13C](=O)O D99417 [0,1,0,0,0,0|2,0,1]=4 17 B4R0.1 CC[C@H](C)N 90231 [0,1,0,0,0,0|2,0,0]=3 18 B4R0.1 CC[C@H](C)N N12286 [0,1,0,0,0,0|2,0,0]=3 19 B4R0.1 CC[C@H](C)N N12342 [0,1,0,0,0,0|2,0,0]=3 20 B4R0.1 C[C@H](O)C#N 12324 [0,1,0,0,0,0|2,0,1]=4 21 B4R0.1 C[C@H](S)CO AC8877 [0,1,0,0,0,0|2,0,0]=3 22 B4R0.1 C[C@H](S)CS T72965 [0,1,0,0,0,0|2,0,0]=3 23 B4R0.1 N=C(N)CF AT24452 [0,1,0,0,0,0|1,1,1]=4 24 B4R0.1 NCC(N)=O FD21645 [0,1,0,0,0,0|2,0,1]=4 25 B4R0.1 [15NH2]CC(=O)O 41444 [0,1,0,0,0,0|2,0,1]=4 26 B4R0.1 [2H]OC(C)C D98571 [0,1,0,0,0,0|3,0,0]=4 27 B4R0.1 [2H][C@H](Br)CC D99041 [0,1,0,0,0,0|1,1,0]=3 28 B4R0.2 C#CCSC AT19944 [0,1,0,0,0,0|2,0,1]=4 29 B4R0.2 C=C=CCC T72673 [0,1,0,0,0,0|2,0,1]=4 30 B4R0.2 C=CCCI C77576 [0,1,0,0,0,0|1,1,0]=3 31 B4R0.2 C=CCCN AT25938 [0,1,0,0,0,0|2,0,0]=3 32 B4R0.2 CC#CCN AT19966 [0,1,0,0,0,0|2,0,1]=4 33 B4R0.2 CCNCC T70517 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.2 CC\C=C\Br F11593 [0,1,0,0,0,0|1,1,1]=4 35 B4R0.2 CNCCS AT25552 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.2 COCCS AT13674 [0,1,0,0,0,0|2,0,0]=3 37 B4R0.2 NCCCI AC8002 [0,1,0,0,0,0|1,1,0]=3 38 B4R0.2 NCCCN T70141 [0,1,0,0,0,0|2,0,0]=3 39 B4R0.2 NCCCN T70477 [0,1,0,0,0,0|2,0,0]=3 40 B4R0.2 NCCNO AT14839 [0,1,0,0,0,0|2,0,0]=3 41 B4R0.2 [2H]OCCC D99167 [0,1,0,0,0,0|2,0,0]=3 42 B1R0.1 [N-]=O T72000 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.2 CC(=N)N T70291 [1,1,0,0,0,0|1,0,1]=4 44 B3R0.2 CC(=O)O 41449 [1,1,0,0,0,0|1,0,1]=4 45 B3R0.2 CC(=O)[O-] D76174 [1,1,0,0,0,0|1,0,1]=4 46 B3R0.2 CC(=O)[O-] F20820 [1,1,0,0,0,0|1,0,1]=4 47 B3R0.2 CC(=O)[O-] T72577 [1,1,0,0,0,0|1,0,1]=4 48 B3R0.2 CC(C)N T72805 [1,1,0,0,0,0|1,0,0]=3 49 B3R0.2 CC([15NH2])=O 41452 [1,1,0,0,0,0|1,0,1]=4 50 B3R0.2 C[13C](=O)[O-] D99050 [1,1,0,0,0,0|1,0,1]=4 51 B3R0.2 C[S@@](N)=O A10759 [1,1,0,0,0,0|2,0,0]=4 52 B3R0.2 [2H]N(C)C D98629 [1,1,0,0,0,0|2,0,0]=4 53 B3R0.2 [2H][C@@H](C)I D98644 [1,1,0,0,0,0|0,1,0]=3 54 B5R0.1 C#CC[C@H](C)N AT12968 [0,2,0,0,0,0|2,0,0]=4 55 B5R0.1 C=C(C)CCC D91296 [0,2,0,0,0,0|2,0,0]=4 56 B5R0.1 C=CC[C@H](C)N AT12969 [0,2,0,0,0,0|2,0,0]=4 57 B5R0.1 CC(=O)CCBr D82681 [0,2,0,0,0,0|1,1,0]=4 58 B5R0.1 CC(C)CNN AR2531 [0,2,0,0,0,0|2,0,0]=4 59 B5R0.1 CCC[C@H](C)N N10856 [0,2,0,0,0,0|2,0,0]=4 60 B5R0.1 CCC[C@H](C)N N15476 [0,2,0,0,0,0|2,0,0]=4 61 B5R0.1 CN(C)CCBr F20843 [0,2,0,0,0,0|1,1,0]=4 62 B5R0.1 CSC[C@H](C)N AT10784 [0,2,0,0,0,0|2,0,0]=4 63 B5R0.1 C[C@H](N)CC#N N14213 [0,2,0,0,0,0|2,0,0]=4 64 B5R0.1 C[C@H](N)CCO 83613 [0,2,0,0,0,0|2,0,0]=4 65 B5R0.1 C[C@H](N)CCO 83649 [0,2,0,0,0,0|2,0,0]=4 66 B5R0.1 C[C@H](O)CCN D77181 [0,2,0,0,0,0|2,0,0]=4 67 B5R0.1 C[C@H](O)CCN D77194 [0,2,0,0,0,0|2,0,0]=4 68 B5R0.1 C[C@H](O)CNN W10671 [0,2,0,0,0,0|2,0,0]=4 69 B5R0.1 C[C@H](O)CON AT14481 [0,2,0,0,0,0|2,0,0]=4 70 B5R0.1 C[S@](=O)CCN AT24516 [0,2,0,0,0,0|2,0,0]=4 71 B5R0.1 C[S@](=O)CCN AT24517 [0,2,0,0,0,0|2,0,0]=4 72 B5R0.1 C[S@](=O)CCO E72546 [0,2,0,0,0,0|2,0,0]=4 73 B5R0.1 N#CCC(=O)Cl 79959 [0,2,0,0,0,0|1,0,1]=4 74 B5R0.1 N=C(N)CCO AT21673 [0,2,0,0,0,0|2,0,0]=4 75 B5R0.1 NCCC(=O)O T70551 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.1 NCCC(N)=O AC6190 [0,2,0,0,0,0|2,0,0]=4 77 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,2,0,0,0,0|2,0,0]=4 78 B5R0.1 NCC[P@H](=O)O S12399 [0,2,0,0,0,0|2,0,0]=4 79 B5R0.3 C#C[C@@H](C)CC W11641 [0,2,0,0,0,0|2,0,0]=4 80 B5R0.3 C#C[C@@H](N)CO F30984 [0,2,0,0,0,0|2,0,0]=4 81 B5R0.3 C=C(CC)CBr C77504 [0,2,0,0,0,0|1,1,0]=4 82 B5R0.3 C=C(CC)CC D90428 [0,2,0,0,0,0|2,0,0]=4 83 B5R0.3 CC(CI)CI AC4732 [0,2,0,0,0,0|0,2,0]=4 84 B5R0.3 CCC(=O)CCl AT22640 [0,2,0,0,0,0|1,0,0]=3 85 B5R0.3 CCP(Cl)CC A12755 [0,2,0,0,0,0|2,0,0]=4 86 B5R0.3 CC[C@H](C)CBr D86395 [0,2,0,0,0,0|1,1,0]=4 87 B5R0.3 CC[C@H](C)CN 88661 [0,2,0,0,0,0|2,0,0]=4 88 B5R0.3 CC[C@H](C)CO 88660 [0,2,0,0,0,0|2,0,0]=4 89 B5R0.3 CC[C@H](C)NN AB8698 [0,2,0,0,0,0|2,0,0]=4 90 B5R0.3 CC[C@H](C)ON AT14504 [0,2,0,0,0,0|2,0,0]=4 91 B5R0.3 CC[C@H](N)C#N AT12684 [0,2,0,0,0,0|2,0,0]=4 92 B5R0.3 CC[C@H](N)C#N AT12685 [0,2,0,0,0,0|2,0,0]=4 93 B5R0.3 CC[C@H](N)C#N N14345 [0,2,0,0,0,0|2,0,0]=4 94 B5R0.3 COC(=N)CCl H10399 [0,2,0,0,0,0|1,0,1]=4 95 B5R0.3 CO[C@@H](C)CN 91000 [0,2,0,0,0,0|2,0,0]=4 96 B5R0.3 C[C@@H](CO)CBr C16753 [0,2,0,0,0,0|1,1,0]=4 97 B5R0.3 NC[C@H](F)CO AT21904 [0,2,0,0,0,0|1,1,0]=4 98 B5R0.3 O=C[C@@H](O)CO C15860 [0,2,0,0,0,0|2,0,0]=4 99 B5R0.3 O=C[C@@H](O)CO S10019 [0,2,0,0,0,0|2,0,0]=4 100 B5R0.3 OCC(F)CO AT19575 [0,2,0,0,0,0|1,1,0]=4 101 B5R0.3 [2H]N(CC)CC D98468 [0,2,0,0,0,0|2,0,0]=4 102 B5R0.4 CC(C)(N)CF AT13343 [0,2,0,0,0,0|1,1,0]=4 103 B5R0.4 CC(C)(N)CN F16110 [0,2,0,0,0,0|2,0,0]=4 104 B5R0.4 O=S(=O)(Cl)CI AT12636 [0,2,0,0,0,0|1,1,0]=4 105 B5R0.4 OCC(F)(F)Br C77485 [0,2,0,0,0,0|1,1,0]=4 106 B5R0.4 [2H]C(C)(C)CO D98435 [0,2,0,0,0,0|2,0,0]=4 107 B5R0.4 [2H]C([2H])(Br)CC D97995 [0,2,0,0,0,0|1,1,0]=4 108 B5R0.4 [2H]C([2H])(C)CBr D99539 [0,2,0,0,0,0|1,1,0]=4 109 B5R0.4 [2H]C([2H])(C)CI D98693 [0,2,0,0,0,0|1,1,0]=4 110 B5R0.4 [2H]C([2H])(C)CO D98924 [0,2,0,0,0,0|2,0,0]=4 111 B5R0.4 [2H]C([2H])(I)CC D97861 [0,2,0,0,0,0|1,1,0]=4 112 B5R0.4 [2H]C([2H])(O)CC D99543 [0,2,0,0,0,0|2,0,0]=4 113 B5R0.4 [2H]C([2H])([2H])CBr D99426 [0,2,0,0,0,0|1,1,0]=4 114 B5R0.4 [2H]C([2H])([2H])CCl D99679 [0,2,0,0,0,0|1,0,0]=3 115 B5R0.4 [2H]C([2H])([2H])CI D98931 [0,2,0,0,0,0|1,1,0]=4 116 B5R0.4 [2H]C([2H])([2H])CO D99174 [0,2,0,0,0,0|2,0,0]=4 117 B5R0.5 CC(C)C(I)I AC2721 [0,2,0,0,0,0|1,1,0]=4 118 B5R0.5 CC(C)[C@H](C)Br AT23713 [0,2,0,0,0,0|1,1,0]=4 119 B5R0.5 CC(C)[C@H](C)N A12293 [0,2,0,0,0,0|2,0,0]=4 120 B5R0.5 CC(N)C(C)N AT12970 [0,2,0,0,0,0|2,0,0]=4 121 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,2,0,0,0,0|0,0,1]=3 122 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [0,2,0,0,0,0|2,0,0]=4 123 B5R0.5 [2H]C(Cl)=C(Cl)Cl D98140 [0,2,0,0,0,0|0,0,2]=4 124 B5R0.5 [2H]C([2H])[C@H]([2H])Br D98920 [0,2,0,0,0,0|1,1,0]=4 125 B5R0.5 [2H]\C(Cl)=C(\[2H])Cl D97899 [0,2,0,0,0,0|0,0,2]=4 126 B5R0.2 C#CCCC#C T72733 [0,2,0,0,0,0|2,0,0]=4 127 B5R0.2 C#CCCOC AC9661 [0,2,0,0,0,0|2,0,0]=4 128 B5R0.2 C#CCNCC AT19974 [0,2,0,0,0,0|2,0,0]=4 129 B5R0.2 C=CCCC#N C16042 [0,2,0,0,0,0|2,0,0]=4 130 B5R0.2 C=CCCON S12259 [0,2,0,0,0,0|2,0,0]=4 131 B5R0.2 CCCC#CI T71796 [0,2,0,0,0,0|1,1,0]=4 132 B5R0.2 CCCCNN AC6660 [0,2,0,0,0,0|2,0,0]=4 133 B5R0.2 CCCCNO AT14838 [0,2,0,0,0,0|2,0,0]=4 134 B5R0.2 CCCNOC AT24927 [0,2,0,0,0,0|2,0,0]=4 135 B5R0.2 CNCCSC D87904 [0,2,0,0,0,0|2,0,0]=4 136 B5R0.2 COCCNN AC7088 [0,2,0,0,0,0|2,0,0]=4 137 B5R0.2 CONCCO AT24903 [0,2,0,0,0,0|2,0,0]=4 138 B5R0.2 C\C=C\CCN AT22492 [0,2,0,0,0,0|2,0,0]=4 139 B5R0.2 N#CCCCN N13271 [0,2,0,0,0,0|2,0,0]=4 140 B5R0.2 N#CCCNN F20777 [0,2,0,0,0,0|2,0,0]=4 141 B5R0.2 NCC#CCN AT19982 [0,2,0,0,0,0|2,0,0]=4 142 B5R0.2 NCC#CCO AT19985 [0,2,0,0,0,0|2,0,0]=4 143 B5R0.2 NCCCNN W10659 [0,2,0,0,0,0|2,0,0]=4 144 B5R0.2 NCCCNO AT14843 [0,2,0,0,0,0|2,0,0]=4 145 B5R0.2 NNCCCO W10664 [0,2,0,0,0,0|2,0,0]=4 146 B5R0.2 NOCCCO P16653 [0,2,0,0,0,0|2,0,0]=4 147 B5R0.2 [2H]OCCCC D98922 [0,2,0,0,0,0|2,0,0]=4 148 B5R0.2 [2H]OCCO[2H] D98232 [0,2,0,0,0,0|2,0,0]=4 149 B5R1.2 C[C@H]1CCN1 71554 [0,1,0,1,0,0|2,0,0]=4 150 B5R1.2 FC1CNC1 31039 [0,1,0,1,0,0|1,1,0]=4 151 B5R1.2 IC1CNC1 P11673 [0,1,0,1,0,0|1,1,0]=4 152 B5R1.2 NC1CNC1 AC2715 [0,1,0,1,0,0|2,0,0]=4 153 B5R1.3 C=CC1CC1 59738 [0,1,0,1,0,0|2,0,0]=4 154 B5R1.3 IC[C@H]1CO1 CS1242 [0,1,0,1,0,0|1,1,0]=4 155 B5R1.3 NNC1CC1 P19257 [0,1,0,1,0,0|2,0,0]=4 156 B5R1.3 SCC1CC1 AT12991 [0,1,0,1,0,0|2,0,0]=4 157 B5R1.4 C[C@H]1C[C@@H]1N 73029 [0,1,0,1,0,0|2,0,0]=4 158 B5R1.4 N[C@@H]1C[C@@H]1F CS2913 [0,1,0,1,0,0|1,1,0]=4 159 B5R1.1 C1=NCCO1 F18129 [0,1,0,1,0,0|2,0,0]=4 160 B5R1.1 C1=NNCC1 F12428 [0,1,0,1,0,0|2,0,0]=4 161 B5R1.1 C1CNOC1 F14141 [0,1,0,1,0,0|2,0,0]=4