0 B3R0.2 CC(=N)N T70291 [0,0,0,0,0,0|1,0,0]=1 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|2,0,1]=3 3 B3R0.2 CC(=O)[O-] F20820 [0,0,0,0,0,0|2,0,1]=3 4 B3R0.2 CC(=O)[O-] T72577 [0,0,0,0,0,0|2,0,1]=3 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|1,0,1]=2 7 B3R0.2 C[13C](=O)[O-] D99050 [0,0,0,0,0,0|2,0,1]=3 8 B3R0.2 C[S@@](N)=O A10759 [0,0,0,0,0,0|2,0,1]=3 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|0,0,2]=2 12 B3R0.2 O=C([O-])[O-] H11985 [0,0,0,0,0,0|2,0,1]=3 13 B3R0.2 O=[15N+]([O-])[O-] 41462 [0,0,0,0,0,0|3,0,1]=4 14 B3R0.2 O=[15N+]([O-])[O-] 41468 [0,0,0,0,0,0|3,0,1]=4 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|2,0,1]=3 17 B3R0.2 [2H]C(N)=O D97871 [0,0,0,0,0,0|1,0,1]=2 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|2,0,1]=4 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|2,0,1]=4 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 CC(=O)CN D87844 [0,1,0,0,0,0|1,0,1]=3 32 B4R0.1 CC(C)CN T72053 [0,1,0,0,0,0|2,0,1]=4 33 B4R0.1 CC[13C](=O)O D99417 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.1 CC[C@H](C)N 90231 [0,1,0,0,0,0|2,0,1]=4 35 B4R0.1 CC[C@H](C)N N12286 [0,1,0,0,0,0|2,0,1]=4 36 B4R0.1 CC[C@H](C)N N12342 [0,1,0,0,0,0|2,0,1]=4 37 B4R0.1 C[C@H](O)C#N 12324 [0,1,0,0,0,0|1,0,2]=4 38 B4R0.1 C[C@H](S)CO AC8877 [0,1,0,0,0,0|2,0,1]=4 39 B4R0.1 N=C(N)CF AT24452 [0,1,0,0,0,0|1,0,0]=2 40 B4R0.1 NCC(N)=O FD21645 [0,1,0,0,0,0|0,0,2]=3 41 B4R0.1 [15NH2]CC(=O)O 41444 [0,1,0,0,0,0|1,0,0]=2 42 B4R0.1 [2H]C(=C)C#N D97999 [0,1,0,0,0,0|2,0,1]=4 43 B4R0.1 [2H]C(=O)NC D99232 [0,1,0,0,0,0|1,0,1]=3 44 B4R0.1 [2H]C(=O)OC D99666 [0,1,0,0,0,0|2,0,0]=3 45 B4R0.1 [2H]OC(C)C D98571 [0,1,0,0,0,0|2,0,1]=4 46 B4R0.1 [2H]ON([2H])[2H] D97869 [0,1,0,0,0,0|3,0,0]=4 47 B4R0.3 C[Si](O)(O)O F20752 [0,1,0,0,0,0|2,1,0]=4 48 B4R0.3 O=S(=O)(O)O 41448 [0,1,0,0,0,0|3,0,0]=4 49 B4R0.3 [2H]C([2H])(C)O D97863 [0,1,0,0,0,0|2,0,1]=4 50 B1R0.1 [N-]=O T72000 [2,0,0,0,0,0|0,0,2]=4 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 B3R0.1 [2H]OCC D99756 [1,1,0,0,0,0|1,0,1]=4 55 B5R0.1 CNCC(C)=O 72642 [0,2,0,0,0,0|1,0,1]=4 56 B5R0.1 CONC(C)=O AT24901 [0,2,0,0,0,0|1,0,1]=4 57 B5R0.1 CONC(N)=O AT24902 [0,2,0,0,0,0|1,0,0]=3 58 B5R0.1 C[C@H](N)CCO 83613 [0,2,0,0,0,0|1,0,1]=4 59 B5R0.1 C[C@H](N)CCO 83649 [0,2,0,0,0,0|1,0,1]=4 60 B5R0.1 C[C@H](O)CCN D77181 [0,2,0,0,0,0|1,0,1]=4 61 B5R0.1 C[C@H](O)CCN D77194 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.1 C[C@H](O)CNN W10671 [0,2,0,0,0,0|1,0,1]=4 63 B5R0.1 C[C@H](O)CON AT14481 [0,2,0,0,0,0|1,0,1]=4 64 B5R0.1 N=C(N)CCO AT21673 [0,2,0,0,0,0|0,0,0]=2 65 B5R0.1 NCCC(=O)O T70551 [0,2,0,0,0,0|1,0,0]=3 66 B5R0.1 NCCC(N)=O AC6190 [0,2,0,0,0,0|0,0,2]=4 67 B5R0.1 NCC[P@H](=O)O S12399 [0,2,0,0,0,0|2,0,0]=4 68 B5R0.1 [2H]C(=O)OCC D98566 [0,2,0,0,0,0|2,0,0]=4 69 B5R0.3 C#C[C@@H](N)CO F30984 [0,2,0,0,0,0|1,0,1]=4 70 B5R0.3 CNC(=O)NN A50867 [0,2,0,0,0,0|0,0,2]=4 71 B5R0.3 COC(=N)CCl H10399 [0,2,0,0,0,0|1,0,0]=3 72 B5R0.3 CO[C@@H](C)CN 91000 [0,2,0,0,0,0|1,0,1]=4 73 B5R0.3 CSC(=N)NN H11081 [0,2,0,0,0,0|0,1,0]=3 74 B5R0.3 C\C(=C/I)CO E70219 [0,2,0,0,0,0|2,0,0]=4 75 B5R0.3 NC[C@H](F)CO AT21904 [0,2,0,0,0,0|1,0,1]=4 76 B5R0.5 CC(=O)[C@H](C)N 91522 [0,2,0,0,0,0|1,0,1]=4 77 B5R0.5 CC(C)C(=O)O A11457 [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|0,0,2]=4 80 B5R0.5 C[C@H](O)C(=N)N F21307 [0,2,0,0,0,0|0,0,0]=2 81 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [0,2,0,0,0,0|1,0,1]=4 82 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,2,0,0,0,0|1,0,0]=3 83 B5R0.5 [2H]C(=O)N(C)C D99052 [0,2,0,0,0,0|1,0,1]=4 84 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,2,0,0,0,0|1,0,1]=4 85 B5R0.5 [2H]N(C)C(C)=O D99692 [0,2,0,0,0,0|1,0,1]=4 86 B5R1.2 O=C1CNC1 D87722 [0,1,0,1,0,0|1,0,1]=4