0 B3R0.2 C[13C](=O)[O-] 41466 [0,0,0,0,0,0|0,0,1]=1 1 B3R0.2 O=[13C]([O-])[O-] 41464 [0,0,0,0,0,0|1,0,1]=2 2 B3R0.2 O=[15N+]([O-])[O-] 41463 [0,0,0,0,0,0|2,0,1]=3 3 B3R0.2 O=[15N+]([O-])[O-] 41467 [0,0,0,0,0,0|2,0,1]=3 4 B3R0.2 O=[N+]([O-])[O-] 41450 [0,0,0,0,0,0|2,0,1]=3 5 B3R0.2 [13CH3]C(=O)[O-] 41465 [0,0,0,0,0,0|0,0,1]=1 6 B3R0.2 [13CH3][13C](=O)O 41419 [0,0,0,0,0,0|0,0,0]=0 7 B3R0.2 [13CH3][13C](=O)[O-] 41460 [0,0,0,0,0,0|0,0,1]=1 8 B2R0.1 O=[15N][O-] 41469 [1,0,0,0,0,0|1,0,1]=3 9 B2R0.1 [13CH3][13CH2]O 41411 [1,0,0,0,0,0|0,0,1]=2 10 B4R0.1 C#C[C@H](C)N D86216 [0,1,0,0,0,0|2,0,1]=4 11 B4R0.1 CN(N)C=O D74578 [0,1,0,0,0,0|2,0,0]=3 12 B4R0.1 C[C@H](N)C#N 96734 [0,1,0,0,0,0|2,0,1]=4 13 B4R0.1 NC(=S)CO D75093 [0,1,0,0,0,0|1,1,0]=3 14 B4R0.1 O=S([O-])CF AT25043 [0,1,0,0,0,0|1,0,1]=3 15 B4R0.1 [2H][C@@H](C)CO D98056 [0,1,0,0,0,0|1,0,1]=3 16 B4R0.3 C[13C](C)(C)Cl D97989 [0,1,0,0,0,0|2,0,1]=4 17 B4R0.3 O=P(O)(O)O 41446 [0,1,0,0,0,0|2,0,0]=3 18 B4R0.3 O=P(O)(O)O 41451 [0,1,0,0,0,0|2,0,0]=3 19 B4R1.2 SC1CC1 C91321 [0,0,0,1,0,0|1,1,1]=4 20 B1R0.1 [13CH]#[13CH] 41442 [2,0,0,0,0,0|0,0,2]=4 21 B1R0.1 [15NH2]O 41459 [2,0,0,0,0,0|1,0,0]=3 22 B1R0.1 [15NH2][15NH2] 41393 [2,0,0,0,0,0|2,0,0]=4 23 B3R0.1 N[13CH2][13CH2]N D98346 [1,1,0,0,0,0|1,0,1]=4 24 B3R0.1 [2H]CCI D99684 [1,1,0,0,0,0|1,0,1]=4 25 B3R0.1 [2H]CCO D98012 [1,1,0,0,0,0|0,0,1]=3 26 B5R0.1 C=C(C)C#CC AT18764 [0,2,0,0,0,0|2,0,0]=4 27 B5R0.1 CCSC(=S)[S-] 78627 [0,2,0,0,0,0|0,2,0]=4 28 B5R0.1 CNC[C@H](C)O C77457 [0,2,0,0,0,0|1,0,1]=4 29 B5R0.1 COCC(=N)N D87837 [0,2,0,0,0,0|2,0,0]=4 30 B5R0.1 C[C@H](O)CCN D77178 [0,2,0,0,0,0|1,0,1]=4 31 B5R0.1 C[S@](=O)CCN AT24515 [0,2,0,0,0,0|2,0,0]=4 32 B5R0.3 C#C[C@@H](O)CN F30338 [0,2,0,0,0,0|1,0,1]=4 33 B5R0.3 CC[C@H](O)CN D72871 [0,2,0,0,0,0|1,0,1]=4 34 B5R0.3 C[C@@H](CN)CO 70250 [0,2,0,0,0,0|1,0,1]=4 35 B5R0.3 NC[C@H](F)CO AT21905 [0,2,0,0,0,0|1,0,1]=4 36 B5R0.3 NC[C@H](N)CO D75091 [0,2,0,0,0,0|1,0,1]=4 37 B5R0.3 NC[C@H](N)CO D75092 [0,2,0,0,0,0|1,0,1]=4 38 B5R0.3 N[C@@H](CO)CF D75094 [0,2,0,0,0,0|1,0,1]=4 39 B5R0.3 O=C(CO)CBr AC6051 [0,2,0,0,0,0|0,0,0]=2 40 B5R0.3 OC[C@H](O)CF AT22386 [0,2,0,0,0,0|0,0,2]=4 41 B5R0.4 C#CS(C)(=O)=O AT11264 [0,2,0,0,0,0|1,0,1]=4 42 B5R0.4 CS(=O)(=O)CBr AT13120 [0,2,0,0,0,0|1,0,1]=4 43 B5R0.4 O=S(=O)(Cl)CF AT12627 [0,2,0,0,0,0|1,0,1]=4 44 B5R0.5 CC(=O)[C@H](C)N 91521 [0,2,0,0,0,0|1,0,0]=3 45 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [0,2,0,0,0,0|1,0,1]=4 46 B5R0.5 N=C(N)C(F)F AT24498 [0,2,0,0,0,0|2,0,0]=4 47 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,2,0,0,0,0|0,0,0]=2 48 B5R1.4 NC1CC1O 92033 [0,1,0,1,0,0|1,0,1]=4 49 B5R1.5 NC1(O)CC1 92035 [0,1,0,1,0,0|1,0,1]=4