0 B3R0.1 CC#CI T72724 [0,0,0,0,0,0|1,0,3]=4 1 B3R0.1 CCCN T71779 [0,0,0,0,0,0|1,0,3]=4 2 B3R0.1 NCCI AC7986 [0,0,0,0,0,0|2,0,2]=4 3 B3R0.1 [2H]CCBr D98237 [0,0,0,0,0,0|2,0,2]=4 4 B3R0.1 [2H]OC=O D99054 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.1 [2H]OCC D99756 [0,0,0,0,0,0|2,0,2]=4 6 B2R0.1 CCN T72544 [1,0,0,0,0,0|1,0,2]=4 7 B2R0.1 CNC 44403 [1,0,0,0,0,0|1,0,2]=4 8 B2R0.1 CON F16476 [1,0,0,0,0,0|2,0,1]=4 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|2,0,0]=3 11 B4R0.1 C=C(Br)C#N F17475 [0,1,0,0,0,0|1,0,1]=3 12 B4R0.1 C=C(Br)C=O AT26024 [0,1,0,0,0,0|0,0,0]=1 13 B4R0.1 C=C(Br)CN 94099 [0,1,0,0,0,0|1,0,1]=3 14 B4R0.1 C=C(Br)CN AC8267 [0,1,0,0,0,0|1,0,1]=3 15 B4R0.1 C=C(Cl)CI AT26028 [0,1,0,0,0,0|1,0,1]=3 16 B4R0.1 C=C=C(C)C T72680 [0,1,0,0,0,0|1,0,1]=3 17 B4R0.1 C=C[N+](=O)[O-] AT20025 [0,1,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(=O)CN D87844 [0,1,0,0,0,0|1,0,1]=3 19 B4R0.1 CC[13C](=O)O D99417 [0,1,0,0,0,0|0,0,2]=3 20 B4R0.1 N=C(N)CF AT24452 [0,1,0,0,0,0|2,0,1]=4 21 B4R0.1 NCC(N)=O FD21645 [0,1,0,0,0,0|1,0,1]=3 22 B4R0.1 [15NH2]CC(=O)O 41444 [0,1,0,0,0,0|1,0,1]=3 23 B4R0.1 [2H]C(=C)C#N D97999 [0,1,0,0,0,0|1,0,1]=3 24 B4R0.1 [2H]C(=O)NC D99232 [0,1,0,0,0,0|1,0,1]=3 25 B4R0.1 [2H]C(=O)OC D99666 [0,1,0,0,0,0|1,0,1]=3 26 B4R0.1 [2H]N([2H])C=O D99055 [0,1,0,0,0,0|2,0,0]=3 27 B4R0.2 C=C=CCC T72673 [0,1,0,0,0,0|1,0,1]=3 28 B4R0.2 C=CCCI C77576 [0,1,0,0,0,0|1,0,1]=3 29 B4R0.2 C=CCCN AT25938 [0,1,0,0,0,0|1,0,1]=3 30 B4R0.2 CC\C=C\Br F11593 [0,1,0,0,0,0|1,0,1]=3 31 B4R0.2 O=C\C=N/O F18478 [0,1,0,0,0,0|1,0,0]=2 32 B4R0.2 O=C\C=N\O F18186 [0,1,0,0,0,0|1,0,0]=2 33 B4R0.2 O=[Ce]O[Ce]=O F20751 [0,1,0,0,0,0|3,0,0]=4 34 B1R0.1 [N-]=O T72000 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.2 CC(=N)N T70291 [1,1,0,0,0,0|1,0,1]=4 36 B3R0.2 CC(=O)O 41449 [1,1,0,0,0,0|0,0,1]=3 37 B3R0.2 CC(=O)[O-] D76174 [1,1,0,0,0,0|0,0,1]=3 38 B3R0.2 CC(=O)[O-] F20820 [1,1,0,0,0,0|0,0,1]=3 39 B3R0.2 CC(=O)[O-] T72577 [1,1,0,0,0,0|0,0,1]=3 40 B3R0.2 CC([15NH2])=O 41452 [1,1,0,0,0,0|0,0,1]=3 41 B3R0.2 C[13C](=O)[O-] D99050 [1,1,0,0,0,0|0,0,1]=3 42 B3R0.2 C[S@@](N)=O A10759 [1,1,0,0,0,0|1,0,1]=4 43 B3R0.2 N=C(N)N T72005 [1,1,0,0,0,0|2,0,0]=4 44 B3R0.2 N[13C](N)=O 41441 [1,1,0,0,0,0|1,0,0]=3 45 B3R0.2 O=C([O-])[O-] H11985 [1,1,0,0,0,0|1,0,0]=3 46 B3R0.2 O=[15N+]([O-])[O-] 41462 [1,1,0,0,0,0|2,0,0]=4 47 B3R0.2 O=[15N+]([O-])[O-] 41468 [1,1,0,0,0,0|2,0,0]=4 48 B3R0.2 [2H]C(=O)O T73068 [1,1,0,0,0,0|1,0,0]=3 49 B3R0.2 [2H]C(=O)[O-] D97993 [1,1,0,0,0,0|1,0,0]=3 50 B3R0.2 [2H]C(N)=O D97871 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.1 C=C(C)CCC D91296 [0,2,0,0,0,0|1,0,1]=4 52 B5R0.1 C=CCC(=C)C T72918 [0,2,0,0,0,0|1,0,0]=3 53 B5R0.1 C=CC[C@H](C)N AT12969 [0,2,0,0,0,0|1,0,1]=4 54 B5R0.1 CC#CC(C)=O AC8567 [0,2,0,0,0,0|0,0,2]=4 55 B5R0.1 CC(=O)CCBr D82681 [0,2,0,0,0,0|0,0,2]=4 56 B5R0.1 CNCC(C)=O 72642 [0,2,0,0,0,0|0,0,2]=4 57 B5R0.1 CONC(C)=O AT24901 [0,2,0,0,0,0|1,0,1]=4 58 B5R0.1 CONC(N)=O AT24902 [0,2,0,0,0,0|1,0,1]=4 59 B5R0.1 C\C(I)=C/CI AC6903 [0,2,0,0,0,0|1,0,1]=4 60 B5R0.1 C\C=C/B(O)O D78549 [0,2,0,0,0,0|0,0,2]=4 61 B5R0.1 C\C=C/C(C)C T72834 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,2,0,0,0,0|0,0,1]=3 63 B5R0.1 N#CCC(=O)Cl 79959 [0,2,0,0,0,0|0,0,2]=4 64 B5R0.1 NCCC(=O)O T70551 [0,2,0,0,0,0|0,0,2]=4 65 B5R0.1 NCCC(N)=O AC6190 [0,2,0,0,0,0|0,0,2]=4 66 B5R0.1 [2H]C(=O)OCC D98566 [0,2,0,0,0,0|0,0,2]=4 67 B5R0.3 C=C(CC)CBr C77504 [0,2,0,0,0,0|1,0,1]=4 68 B5R0.3 C=C(CC)CC D90428 [0,2,0,0,0,0|1,0,1]=4 69 B5R0.3 C=C(SC)SC T70983 [0,2,0,0,0,0|2,0,0]=4 70 B5R0.3 CCC(=O)CCl AT22640 [0,2,0,0,0,0|0,0,2]=4 71 B5R0.3 CN(C=O)C=O A11155 [0,2,0,0,0,0|1,0,0]=3 72 B5R0.3 CNC(=O)NN A50867 [0,2,0,0,0,0|1,0,1]=4 73 B5R0.3 C\C(=C/I)CO E70219 [0,2,0,0,0,0|0,0,2]=4 74 B5R0.3 O=C[C@@H](O)CO C15860 [0,2,0,0,0,0|0,0,2]=4 75 B5R0.3 O=C[C@@H](O)CO S10019 [0,2,0,0,0,0|0,0,2]=4 76 B5R0.4 [2H]C([2H])(C)C=O D98006 [0,2,0,0,0,0|0,0,2]=4 77 B5R0.4 [2H]C([2H])([2H])C=O D98475 [0,2,0,0,0,0|1,0,1]=4 78 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,2,0,0,0,0|0,0,0]=2 79 B5R0.5 CC(=O)[C@H](C)N 91522 [0,2,0,0,0,0|0,0,2]=4 80 B5R0.5 CC(C)C(=O)O A11457 [0,2,0,0,0,0|0,0,2]=4 81 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,2,0,0,0,0|0,0,2]=4 82 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,2,0,0,0,0|0,0,2]=4 83 B5R0.5 C[C@H](F)C(=O)O 36890 [0,2,0,0,0,0|0,0,2]=4 84 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,2,0,0,0,0|0,0,2]=4 85 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,2,0,0,0,0|0,0,2]=4 86 B5R0.5 [2H]C(=O)N(C)C D99052 [0,2,0,0,0,0|1,0,1]=4 87 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,2,0,0,0,0|2,0,0]=4 88 B5R0.5 [2H]C(Cl)=C(Cl)Cl D98140 [0,2,0,0,0,0|2,0,0]=4 89 B5R0.5 [2H]C([2H])=C(Cl)Cl D99198 [0,2,0,0,0,0|2,0,0]=4 90 B5R0.5 [2H]C([2H])=C([2H])Br D98575 [0,2,0,0,0,0|2,0,0]=4 91 B5R0.5 [2H]C([2H])=C([2H])Cl D98004 [0,2,0,0,0,0|2,0,0]=4 92 B5R0.5 [2H]N(C)C(C)=O D99692 [0,2,0,0,0,0|1,0,1]=4 93 B5R0.5 [2H]\C(Cl)=C(\[2H])Cl D97899 [0,2,0,0,0,0|2,0,0]=4 94 B5R0.2 C=CCCC#N C16042 [0,2,0,0,0,0|1,0,1]=4 95 B5R0.2 C=CCCON S12259 [0,2,0,0,0,0|0,0,2]=4 96 B5R0.2 C=CCNC#N D77561 [0,2,0,0,0,0|1,0,1]=4 97 B5R0.2 CO\C=C\C#N F16426 [0,2,0,0,0,0|0,0,2]=4 98 B5R0.2 C\C=C\CCN AT22492 [0,2,0,0,0,0|1,0,1]=4 99 B5R0.2 N\N=C\C=N\N D72709 [0,2,0,0,0,0|2,0,0]=4 100 B5R1.2 O=C1CNC1 D87722 [0,1,0,1,0,0|0,0,2]=4 101 B5R1.3 C=CC1CC1 59738 [0,1,0,1,0,0|1,0,1]=4 102 B5R1.1 C1=CNC=N1 AT25065 [0,1,0,1,0,0|1,0,0]=3 103 B5R1.1 C1=CNC=N1 T71525 [0,1,0,1,0,0|1,0,0]=3 104 B5R1.1 C1=CNC=N1 T72823 [0,1,0,1,0,0|1,0,0]=3