0 B3R0.2 CC(=N)N T70291 [0,0,0,0,0,0|1,0,1]=2 1 B3R0.2 CC(=O)O 41449 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.2 CC(=O)[O-] D76174 [0,0,0,0,0,0|2,0,0]=2 3 B3R0.2 CC(=O)[O-] F20820 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.2 CC(=O)[O-] T72577 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.2 CC(C)N T72805 [0,0,0,0,0,0|2,0,1]=3 6 B3R0.2 CC([15NH2])=O 41452 [0,0,0,0,0,0|1,0,0]=1 7 B3R0.2 C[13C](=O)[O-] D99050 [0,0,0,0,0,0|2,0,0]=2 8 B3R0.2 C[S@@](N)=O A10759 [0,0,0,0,0,0|2,0,0]=2 9 B3R0.2 IB(I)I AT18325 [0,0,0,0,0,0|4,0,0]=4 10 B3R0.2 N=C(N)N T72005 [0,0,0,0,0,0|1,0,0]=1 11 B3R0.2 N[13C](N)=O 41441 [0,0,0,0,0,0|0,0,0]=0 12 B3R0.2 O=C([O-])[O-] H11985 [0,0,0,0,0,0|2,0,0]=2 13 B3R0.2 O=[15N+]([O-])[O-] 41462 [0,0,0,0,0,0|3,0,0]=3 14 B3R0.2 O=[15N+]([O-])[O-] 41468 [0,0,0,0,0,0|3,0,0]=3 15 B3R0.2 [2H]C(=O)O T73068 [0,0,0,0,0,0|2,0,0]=2 16 B3R0.2 [2H]C(=O)[O-] D97993 [0,0,0,0,0,0|2,0,0]=2 17 B3R0.2 [2H]C(N)=O D97871 [0,0,0,0,0,0|1,0,0]=1 18 B3R0.2 [2H]N(C)C D98629 [0,0,0,0,0,0|4,0,0]=4 19 B3R0.2 [2H][C@@H](C)I D98644 [0,0,0,0,0,0|3,0,1]=4 20 B2R0.1 CCN T72544 [1,0,0,0,0,0|1,0,1]=3 21 B2R0.1 CNC 44403 [1,0,0,0,0,0|3,0,0]=4 22 B2R0.1 CON F16476 [1,0,0,0,0,0|2,0,0]=3 23 B2R0.1 N#[13C][K] AT25919 [1,0,0,0,0,0|1,0,2]=4 24 B2R0.1 O=[15N][O-] 41396 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 C=C(Br)C#N F17475 [0,1,0,0,0,0|2,0,1]=4 26 B4R0.1 C=C(Br)C=O AT26024 [0,1,0,0,0,0|2,0,0]=3 27 B4R0.1 C=C(Br)CN 94099 [0,1,0,0,0,0|2,0,0]=3 28 B4R0.1 C=C(Br)CN AC8267 [0,1,0,0,0,0|2,0,0]=3 29 B4R0.1 C=C(Cl)CI AT26028 [0,1,0,0,0,0|3,0,0]=4 30 B4R0.1 C=C=C(C)C T72680 [0,1,0,0,0,0|3,0,0]=4 31 B4R0.1 C=C[N+](=O)[O-] AT20025 [0,1,0,0,0,0|3,0,0]=4 32 B4R0.1 CC(=O)CN D87844 [0,1,0,0,0,0|1,0,0]=2 33 B4R0.1 CC(C)CN T72053 [0,1,0,0,0,0|2,0,1]=4 34 B4R0.1 CC[13C](=O)O D99417 [0,1,0,0,0,0|2,0,0]=3 35 B4R0.1 CC[C@H](C)N 90231 [0,1,0,0,0,0|2,0,1]=4 36 B4R0.1 CC[C@H](C)N N12286 [0,1,0,0,0,0|2,0,1]=4 37 B4R0.1 CC[C@H](C)N N12342 [0,1,0,0,0,0|2,0,1]=4 38 B4R0.1 N=C(N)CF AT24452 [0,1,0,0,0,0|1,0,1]=3 39 B4R0.1 NCC(N)=O FD21645 [0,1,0,0,0,0|0,0,0]=1 40 B4R0.1 [15NH2]CC(=O)O 41444 [0,1,0,0,0,0|1,0,0]=2 41 B4R0.1 [2H]C(=C)C#N D97999 [0,1,0,0,0,0|2,0,1]=4 42 B4R0.1 [2H]C(=O)NC D99232 [0,1,0,0,0,0|1,0,0]=2 43 B4R0.1 [2H]C(=O)OC D99666 [0,1,0,0,0,0|2,0,0]=3 44 B4R0.1 [2H]N([2H])C=O D99055 [0,1,0,0,0,0|3,0,0]=4 45 B4R0.3 CP(C)(=O)Cl AT21855 [0,1,0,0,0,0|3,0,0]=4 46 B4R0.3 CS(=O)(=O)[O-] A51091 [0,1,0,0,0,0|3,0,0]=4 47 B4R0.3 O=S(=O)(O)O 41448 [0,1,0,0,0,0|3,0,0]=4 48 B4R0.3 O=S(=O)([O-])[O-] D98233 [0,1,0,0,0,0|3,0,0]=4 49 B4R0.3 O=[Re](=O)(=O)[O-] T71552 [0,1,0,0,0,0|3,0,0]=4 50 B1R0.1 [N-]=O T72000 [2,0,0,0,0,0|0,0,1]=3 51 B3R0.1 CCCN T71779 [1,1,0,0,0,0|1,0,1]=4 52 B3R0.1 NCCI AC7986 [1,1,0,0,0,0|1,0,1]=4 53 B3R0.1 [2H]OC=O D99054 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.1 CC#CC(C)=O AC8567 [0,2,0,0,0,0|2,0,0]=4 55 B5R0.1 CC(=O)CCBr D82681 [0,2,0,0,0,0|2,0,0]=4 56 B5R0.1 CNCC(C)=O 72642 [0,2,0,0,0,0|1,0,0]=3 57 B5R0.1 CONC(C)=O AT24901 [0,2,0,0,0,0|1,0,0]=3 58 B5R0.1 CONC(N)=O AT24902 [0,2,0,0,0,0|0,0,0]=2 59 B5R0.1 C[S@](=O)CCN AT24516 [0,2,0,0,0,0|2,0,0]=4 60 B5R0.1 C[S@](=O)CCN AT24517 [0,2,0,0,0,0|2,0,0]=4 61 B5R0.1 N#CCC(=O)Cl 79959 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.1 N=C(N)CCO AT21673 [0,2,0,0,0,0|0,0,2]=4 63 B5R0.1 NCCC(=O)O T70551 [0,2,0,0,0,0|1,0,0]=3 64 B5R0.1 NCCC(N)=O AC6190 [0,2,0,0,0,0|0,0,0]=2 65 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,2,0,0,0,0|2,0,0]=4 66 B5R0.1 NCC[P@H](=O)O S12399 [0,2,0,0,0,0|2,0,0]=4 67 B5R0.1 [2H]C(=O)OCC D98566 [0,2,0,0,0,0|2,0,0]=4 68 B5R0.3 CCC(=O)CCl AT22640 [0,2,0,0,0,0|2,0,0]=4 69 B5R0.3 CNC(=O)NN A50867 [0,2,0,0,0,0|0,0,0]=2 70 B5R0.3 CSC(=N)NN H11081 [0,2,0,0,0,0|0,1,1]=4 71 B5R0.4 CC(C)(N)CN F16110 [0,2,0,0,0,0|1,0,1]=4 72 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,2,0,0,0,0|2,0,0]=4 73 B5R0.5 CC(=O)[C@H](C)N 91522 [0,2,0,0,0,0|1,0,0]=3 74 B5R0.5 CC(C)C(=O)O A11457 [0,2,0,0,0,0|2,0,0]=4 75 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.5 CC(N)C(C)N AT12970 [0,2,0,0,0,0|1,0,1]=4 77 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,2,0,0,0,0|2,0,0]=4 78 B5R0.5 C[C@H](F)C(=O)O 36890 [0,2,0,0,0,0|2,0,0]=4 79 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,2,0,0,0,0|0,0,0]=2 80 B5R0.5 C[C@H](O)C(=N)N F21307 [0,2,0,0,0,0|0,0,2]=4 81 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,2,0,0,0,0|1,0,0]=3 82 B5R0.5 [2H]C(=O)N(C)C D99052 [0,2,0,0,0,0|1,0,0]=3 83 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,2,0,0,0,0|1,0,0]=3 84 B5R0.5 [2H]N(C)C(C)=O D99692 [0,2,0,0,0,0|1,0,0]=3 85 B5R1.2 NC1CNC1 AC2715 [0,1,0,1,0,0|1,0,1]=4 86 B5R1.2 O=C1CNC1 D87722 [0,1,0,1,0,0|1,0,0]=3