0 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.5 CC(C)[C@H](C)N AC5874 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|2,0,0]=3 5 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|1,0,1]=3 6 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,1,0,0,0,0|2,0,1]=4 7 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,1,0,0,0,0|2,0,1]=4 8 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.7 [2H][C@@](C)(N)C(=O)O D98482 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.7 [2H][C@@](C)(N)C(=O)O D99309 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.7 [2H][C@@](C)(O)C(=O)[O-] D99583 [0,1,0,0,0,0|1,0,2]=4 14 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,0,0|2,0,0]=3 15 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|1,0,1]=3 16 B6R1.4 N[C@H]1CNC1=O P16451 [0,0,0,1,0,0|2,0,1]=4 17 B6R1.4 N[C@H]1CNC1=O P18336 [0,0,0,1,0,0|2,0,1]=4 18 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|0,0,2]=3 19 B6R1.4 O=C1NC[C@@H]1O D77141 [0,0,0,1,0,0|1,0,2]=4 20 B6R0.2 C=C(I)CC(=O)O E73427 [0,0,0,0,0,1|2,0,1]=4 21 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|0,0,1]=3 22 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|1,0,1]=4 23 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|0,0,1]=3 24 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|0,0,1]=3 25 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|0,0,1]=3 26 B5R0.1 C=C(C)C#CC AT18764 [1,1,0,0,0,0|1,0,1]=4 27 B5R0.1 C[S@](=O)CCN AT24515 [1,1,0,0,0,0|1,0,1]=4 28 B5R0.3 O=C(CO)CBr AC6051 [1,1,0,0,0,0|0,0,2]=4 29 B7R0.2 CNC(=O)C[N+](=O)[O-] AT26629 [0,1,0,0,0,1|2,0,0]=4 30 B7R0.9 CC(=O)CS(=O)(=O)F E73418 [0,1,0,0,0,1|2,0,0]=4 31 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,1,0,0,0,1|2,0,0]=4 32 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,2,0,0,0,0|1,0,1]=4 33 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,2,0,0,0,0|1,0,1]=4 34 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,2,0,0,0,0|1,0,1]=4 35 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|1,0,1]=4 36 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,0,0,1,0,1|1,0,1]=4 37 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,0,0,1,0,1|1,0,1]=4 38 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,0,0,1,0,1|1,0,1]=4 39 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,0,0,1,0,1|1,0,1]=4 40 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,0,0,1,0,1|1,0,1]=4 41 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,0,0,1,0,1|1,0,0]=3 42 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,0,0,1,0,1|0,0,2]=4 43 B7R1.16 O=C1CS(=O)(=O)C1 D75198 [0,0,0,1,0,1|2,0,0]=4 44 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,0,0,1,0,1|2,0,0]=4 45 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|1,0,1]=4 46 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|1,0,1]=4 47 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|0,0,0]=2 48 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|1,0,1]=4 49 B7R1.17 CC1(C)CNC1=O D72852 [0,1,0,1,0,0|1,0,1]=4 50 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|0,0,2]=4 51 B7R1.18 CC(=O)C1CNC1 C14559 [0,1,0,1,0,0|1,0,1]=4 52 B7R1.19 CC(=O)C1(Br)CC1 52421 [0,1,0,1,0,0|1,0,1]=4 53 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,1,0,1,0,0|1,0,1]=4 54 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,1,0,1,0,0|1,0,1]=4