0 B4R0.1 C#C[C@H](C)N D86216 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 CN(N)C=O D74578 [0,0,0,0,0,0|2,0,0]=2 2 B4R0.1 C[C@H](N)C#N 96734 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 NC(=S)CO D75093 [0,0,0,0,0,0|1,1,2]=4 4 B4R0.1 O=S([O-])CF AT25043 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 [2H][C@@H](C)CO D98056 [0,0,0,0,0,0|1,0,3]=4 6 B3R0.2 C[13C](=O)[O-] 41466 [1,0,0,0,0,0|0,0,1]=2 7 B3R0.2 O=[13C]([O-])[O-] 41464 [1,0,0,0,0,0|1,0,1]=3 8 B3R0.2 O=[15N+]([O-])[O-] 41463 [1,0,0,0,0,0|2,0,1]=4 9 B3R0.2 O=[15N+]([O-])[O-] 41467 [1,0,0,0,0,0|2,0,1]=4 10 B3R0.2 O=[N+]([O-])[O-] 41450 [1,0,0,0,0,0|2,0,1]=4 11 B3R0.2 [13CH3]C(=O)[O-] 41465 [1,0,0,0,0,0|0,0,1]=2 12 B3R0.2 [13CH3][13C](=O)O 41419 [1,0,0,0,0,0|0,0,1]=2 13 B3R0.2 [13CH3][13C](=O)[O-] 41460 [1,0,0,0,0,0|0,0,1]=2 14 B5R0.1 C=C(C)C#CC AT18764 [0,1,0,0,0,0|2,0,1]=4 15 B5R0.1 C[S@](=O)CCN AT24515 [0,1,0,0,0,0|2,0,1]=4 16 B5R0.3 O=C(CO)CBr AC6051 [0,1,0,0,0,0|0,0,2]=3 17 B5R0.4 C#CS(C)(=O)=O AT11264 [0,1,0,0,0,0|2,0,1]=4 18 B5R0.4 CS(=O)(=O)CBr AT13120 [0,1,0,0,0,0|2,0,1]=4 19 B5R0.5 CC(=O)[C@H](C)N 91521 [0,1,0,0,0,0|1,0,1]=3 20 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,1,0,0,0,0|1,0,1]=3 21 B2R0.1 O=[15N][O-] 41469 [2,0,0,0,0,0|1,0,1]=4 22 B2R0.1 [13CH3][13CH2]O 41411 [2,0,0,0,0,0|0,0,2]=4 23 B6R0.1 COCC(=O)CBr AT12825 [0,2,0,0,0,0|0,0,2]=4 24 B6R0.1 NCCC(=O)NO AT14832 [0,2,0,0,0,0|1,0,1]=4 25 B6R0.2 C=C(I)CC(=O)O E73427 [0,2,0,0,0,0|1,0,1]=4 26 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,2,0,0,0,0|1,0,1]=4 27 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,2,0,0,0,0|1,0,1]=4 28 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,2,0,0,0,0|1,0,1]=4 29 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,2,0,0,0,0|1,0,1]=4 30 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,2,0,0,0,0|1,0,1]=4 31 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,2,0,0,0,0|1,0,1]=4 32 B6R0.4 CC(=O)CCCN C77428 [0,2,0,0,0,0|1,0,1]=4 33 B6R0.4 N#C\C=C\C(=O)O AC9289 [0,2,0,0,0,0|2,0,0]=4 34 B6R0.4 NC\C=C/C(=O)O AT20734 [0,2,0,0,0,0|2,0,0]=4 35 B6R0.4 NC\C=C\C(=O)O AT20733 [0,2,0,0,0,0|2,0,0]=4 36 B6R0.5 C[N+](C)(C)CC=O C77425 [0,2,0,0,0,0|2,0,0]=4 37 B6R0.7 [2H][C@@](C)(N)C(=O)O D98482 [0,2,0,0,0,0|1,0,1]=4 38 B6R0.7 [2H][C@@](C)(N)C(=O)O D99309 [0,2,0,0,0,0|1,0,1]=4 39 B6R0.7 [2H][C@@](C)(O)C(=O)[O-] D99583 [0,2,0,0,0,0|0,0,2]=4 40 B6R1.2 O=C1C=COC1 D75288 [0,1,0,1,0,0|0,0,1]=3 41 B6R1.2 O=C1NC=CO1 C74434 [0,1,0,1,0,0|2,0,0]=4 42 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,1,0,1,0,0|1,0,1]=4 43 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,1,0,1,0,0|1,0,1]=4 44 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [0,1,0,1,0,0|1,0,1]=4 45 B6R1.8 O=CC1CC1Cl C77400 [0,1,0,1,0,0|1,0,1]=4 46 B6R1.4 NN1CCC1=O 33382 [0,1,0,1,0,0|2,0,0]=4 47 B6R1.4 N[C@H]1CCC1=O AT24523 [0,1,0,1,0,0|1,0,1]=4 48 B6R1.4 N[C@H]1CNC1=O P16451 [0,1,0,1,0,0|1,0,1]=4 49 B6R1.4 N[C@H]1CNC1=O P18336 [0,1,0,1,0,0|1,0,1]=4 50 B6R1.4 O=C1CC[C@@H]1O 94997 [0,1,0,1,0,0|0,0,2]=4 51 B6R1.4 O=C1NC[C@@H]1O D77141 [0,1,0,1,0,0|0,0,2]=4 52 B6R1.6 O=CC1CSC1 AT24592 [0,1,0,1,0,0|0,1,1]=4 53 B6R1.7 CC1(C=O)CC1 90939 [0,1,0,1,0,0|1,0,1]=4