0 B3R0.1 N[13CH2][13CH2]N D98346 [0,0,0,0,0,0|1,0,0]=1 1 B3R0.1 [2H]CCI D99684 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.1 [2H]CCO D98012 [0,0,0,0,0,0|1,0,0]=1 3 B2R0.1 O=[15N][O-] 41469 [1,0,0,0,0,0|2,0,1]=4 4 B2R0.1 [13CH3][13CH2]O 41411 [1,0,0,0,0,0|0,0,0]=1 5 B4R0.1 C#C[C@H](C)N D86216 [0,1,0,0,0,0|1,0,1]=3 6 B4R0.1 CN(N)C=O D74578 [0,1,0,0,0,0|1,0,2]=4 7 B4R0.1 C[C@H](N)C#N 96734 [0,1,0,0,0,0|1,0,1]=3 8 B4R0.1 NC(=S)CO D75093 [0,1,0,0,0,0|0,0,1]=2 9 B4R0.1 O=S([O-])CF AT25043 [0,1,0,0,0,0|2,0,1]=4 10 B4R0.1 [2H][C@@H](C)CO D98056 [0,1,0,0,0,0|1,0,0]=2 11 B4R0.2 NOCCF AT14503 [0,1,0,0,0,0|1,0,0]=2 12 B4R1.2 SC1CC1 C91321 [0,0,0,1,0,0|1,1,0]=3 13 B1R0.1 [13CH]#[13CH] 41442 [2,0,0,0,0,0|0,0,2]=4 14 B1R0.1 [15NH2]O 41459 [2,0,0,0,0,0|0,0,0]=2 15 B1R0.1 [15NH2][15NH2] 41393 [2,0,0,0,0,0|1,0,0]=3 16 B3R0.2 C[13C](=O)[O-] 41466 [1,1,0,0,0,0|0,0,2]=4 17 B3R0.2 [13CH3]C(=O)[O-] 41465 [1,1,0,0,0,0|0,0,2]=4 18 B3R0.2 [13CH3][13C](=O)O 41419 [1,1,0,0,0,0|0,0,1]=3 19 B3R0.2 [13CH3][13C](=O)[O-] 41460 [1,1,0,0,0,0|0,0,2]=4 20 B5R0.1 BrCCC(Br)Br AT23421 [0,2,0,0,0,0|2,0,0]=4 21 B5R0.1 CNC[C@H](C)O C77457 [0,2,0,0,0,0|0,0,0]=2 22 B5R0.1 COCC(=N)N D87837 [0,2,0,0,0,0|0,0,1]=3 23 B5R0.1 C[C@H](F)CCN D76461 [0,2,0,0,0,0|1,0,0]=3 24 B5R0.1 C[C@H](N)CCF AT11794 [0,2,0,0,0,0|1,0,0]=3 25 B5R0.1 C[C@H](O)CCN D77178 [0,2,0,0,0,0|0,0,0]=2 26 B5R0.1 C[S@](=O)CCN AT24515 [0,2,0,0,0,0|0,0,1]=3 27 B5R0.1 FC(F)CCBr AT23420 [0,2,0,0,0,0|2,0,0]=4 28 B5R0.3 C#C[C@@H](N)CO F30989 [0,2,0,0,0,0|0,0,0]=2 29 B5R0.3 C#C[C@@H](O)CN F30338 [0,2,0,0,0,0|0,0,0]=2 30 B5R0.3 CC[C@H](F)CN D76437 [0,2,0,0,0,0|1,0,0]=3 31 B5R0.3 CC[C@H](N)CF AC5314 [0,2,0,0,0,0|1,0,0]=3 32 B5R0.3 CC[C@H](O)CN D72871 [0,2,0,0,0,0|0,0,0]=2 33 B5R0.3 C[C@@H](CN)CO 70250 [0,2,0,0,0,0|0,0,0]=2 34 B5R0.3 NC[C@H](F)CO AT21905 [0,2,0,0,0,0|0,0,0]=2 35 B5R0.3 NC[C@H](N)CO D75091 [0,2,0,0,0,0|0,0,0]=2 36 B5R0.3 NC[C@H](N)CO D75092 [0,2,0,0,0,0|0,0,0]=2 37 B5R0.3 N[C@@H](CO)CF D75094 [0,2,0,0,0,0|0,0,0]=2 38 B5R0.3 O=C(CO)CBr AC6051 [0,2,0,0,0,0|1,0,0]=3 39 B5R0.3 OC[C@H](O)CF AT22386 [0,2,0,0,0,0|1,0,0]=3 40 B5R0.4 CC(C)(F)CN F53132 [0,2,0,0,0,0|1,0,0]=3 41 B5R0.4 OC[B-](F)(F)F F31250 [0,2,0,0,0,0|2,0,0]=4 42 B5R0.4 [2H]C([2H])(Cl)CC D98751 [0,2,0,0,0,0|2,0,0]=4 43 B5R0.4 [2H]C([2H])([2H])CN D98259 [0,2,0,0,0,0|1,0,0]=3 44 B5R0.4 [2H]C([2H])([2H])ON D97883 [0,2,0,0,0,0|2,0,0]=4 45 B5R0.5 CC(=O)[C@H](C)N 91521 [0,2,0,0,0,0|0,0,2]=4 46 B5R0.5 CC(C)[C@H](C)N AC5874 [0,2,0,0,0,0|1,0,0]=3 47 B5R0.5 C[C@H](N)C(F)F AT11795 [0,2,0,0,0,0|1,0,0]=3 48 B5R0.5 C[C@H](N)C(F)F AT11796 [0,2,0,0,0,0|1,0,0]=3 49 B5R0.5 C[C@H](N)C(F)F AT11797 [0,2,0,0,0,0|1,0,0]=3 50 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [0,2,0,0,0,0|0,0,0]=2 51 B5R0.5 N=C(N)C(F)F AT24498 [0,2,0,0,0,0|1,0,1]=4 52 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,2,0,0,0,0|0,0,1]=3 53 B5R0.2 C#CCNOC AT24887 [0,2,0,0,0,0|1,0,1]=4 54 B5R0.2 C=CCNOC AT24925 [0,2,0,0,0,0|1,0,1]=4 55 B5R0.2 CCNCCS AT25561 [0,2,0,0,0,0|0,1,0]=3 56 B5R0.2 CCOCC=O AT18655 [0,2,0,0,0,0|1,0,1]=4 57 B5R0.2 CNCCCF AT22549 [0,2,0,0,0,0|1,0,0]=3 58 B5R0.2 CSSCCN AT25568 [0,2,0,0,0,0|0,1,0]=3 59 B5R0.2 NCCCCF D75976 [0,2,0,0,0,0|1,0,0]=3 60 B5R0.2 NCCCCS AT25915 [0,2,0,0,0,0|0,1,0]=3 61 B5R0.2 O=CCCCBr AT24507 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.2 [C-]#[N+]CCSC AT25542 [0,2,0,0,0,0|0,1,1]=4 63 B5R1.2 C[C@H]1CCN1 S11047 [0,1,0,1,0,0|1,0,0]=3 64 B5R1.2 SC1CCC1 AT12396 [0,1,0,1,0,0|1,1,0]=4 65 B5R1.2 [18F]C1CNC1 AT24717 [0,1,0,1,0,0|1,0,0]=3 66 B5R1.4 CC1CC1Br AT22556 [0,1,0,1,0,0|2,0,0]=4 67 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [0,1,0,1,0,0|1,0,0]=3 68 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [0,1,0,1,0,0|1,0,0]=3 69 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [0,1,0,1,0,0|1,0,0]=3 70 B5R1.4 FC1CC1Br CS2874 [0,1,0,1,0,0|2,0,0]=4 71 B5R1.4 NC1CC1F P19355 [0,1,0,1,0,0|1,0,0]=3 72 B5R1.4 NC1CC1N AC7084 [0,1,0,1,0,0|1,0,0]=3 73 B5R1.4 NC1CC1O 92033 [0,1,0,1,0,0|0,0,0]=2 74 B5R1.4 N[C@H]1C[C@@H]1N AC9805 [0,1,0,1,0,0|1,0,0]=3 75 B5R1.4 N[C@H]1C[C@H]1N AT11451 [0,1,0,1,0,0|1,0,0]=3 76 B5R1.5 CC1(Br)CC1 P15914 [0,1,0,1,0,0|2,0,0]=4 77 B5R1.5 NC1(O)CC1 92035 [0,1,0,1,0,0|1,0,0]=3