0 B5R0.3 O=C(CO)CBr AC6051 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|3,0,0]=4 2 B6R0.1 COCC(=O)CBr AT12825 [0,1,0,0,0,0|1,0,1]=3 3 B6R0.1 NCCC(=O)NO AT14832 [0,1,0,0,0,0|3,0,0]=4 4 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,1,0,0,0,0|2,0,1]=4 5 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,1,0,0,0,0|2,0,1]=4 6 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|0,0,2]=3 7 B6R1.2 BrC1=CN=CO1 AT11056 [0,0,0,1,0,0|2,0,1]=4 8 B6R1.2 NC1=COC=C1 AC9528 [0,0,0,1,0,0|3,0,0]=4 9 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|2,0,0]=3 10 B6R1.2 O=C1NC=CO1 C74434 [0,0,0,1,0,0|1,0,1]=3 11 B6R1.2 OC1=CC=CS1 AC4704 [0,0,0,1,0,0|0,1,2]=4 12 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,0,0|3,0,0]=4 13 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|2,0,1]=4 14 B6R1.4 N[C@H]1CNC1=O P16451 [0,0,0,1,0,0|2,0,1]=4 15 B6R1.4 N[C@H]1CNC1=O P18336 [0,0,0,1,0,0|2,0,1]=4 16 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|2,0,1]=4 17 B6R1.4 O=C1NC[C@@H]1O D77141 [0,0,0,1,0,0|2,0,1]=4 18 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|1,0,0]=3 19 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|1,0,1]=4 20 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|1,0,0]=3 21 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|0,0,1]=3 22 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|1,0,0]=3 23 B5R0.1 C=C(C)C#CC AT18764 [1,1,0,0,0,0|2,0,0]=4 24 B5R0.1 COCC(=N)N D87837 [1,1,0,0,0,0|2,0,0]=4 25 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|0,0,2]=4 26 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|0,0,2]=4 27 B5R0.2 C=CCNOC AT24925 [1,1,0,0,0,0|0,0,1]=3 28 B5R0.2 CCOCC=O AT18655 [1,1,0,0,0,0|1,0,1]=4 29 B7R0.3 C#CCOC(=O)NO AT18211 [0,2,0,0,0,0|2,0,0]=4 30 B7R0.3 CCONC(=O)CO AT24923 [0,2,0,0,0,0|1,0,1]=4 31 B7R0.3 COC(=O)C#CCN AT20732 [0,2,0,0,0,0|0,0,2]=4 32 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,2,0,0,0,0|0,0,2]=4 33 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,2,0,0,0,0|0,0,2]=4 34 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,2,0,0,0,0|0,0,2]=4 35 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|1,0,1]=4 36 B7R1.1 C#CC1=CC=CO1 AC9158 [0,1,0,1,0,0|1,0,1]=4 37 B7R1.1 CCC1=NNC=C1 D77034 [0,1,0,1,0,0|2,0,0]=4 38 B7R1.1 CNC1=CN=CN1 57325 [0,1,0,1,0,0|2,0,0]=4 39 B7R1.1 COC1=CNC=N1 AT24767 [0,1,0,1,0,0|1,0,0]=3 40 B7R1.1 COC1=CNN=C1 AT16003 [0,1,0,1,0,0|2,0,0]=4 41 B7R1.1 CSC1=NNC=C1 W10957 [0,1,0,1,0,0|1,1,0]=4 42 B7R1.1 O=CC1=CC=NO1 C73163 [0,1,0,1,0,0|1,0,0]=3 43 B7R1.2 CC1=CC=C(N)S1 32908 [0,1,0,1,0,0|1,1,0]=4 44 B7R1.2 CC1=CN=C(Br)O1 F20659 [0,1,0,1,0,0|2,0,0]=4 45 B7R1.2 CC1=NOC(Br)=C1 AT19745 [0,1,0,1,0,0|2,0,0]=4 46 B7R1.2 CN1C=CC(S)=N1 AT15835 [0,1,0,1,0,0|1,1,0]=4 47 B7R1.2 NC1=CC(Br)=NO1 D72556 [0,1,0,1,0,0|2,0,0]=4 48 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,1,0,0|0,1,1]=4 49 B7R1.4 CC1=C(N)C=CS1 86771 [0,1,0,1,0,0|2,0,0]=4 50 B7R1.4 CC1=C(N)C=CS1 AT25979 [0,1,0,1,0,0|2,0,0]=4 51 B7R1.4 CC1=C(O)C=CS1 AT26691 [0,1,0,1,0,0|1,0,1]=4 52 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|0,0,2]=4 53 B7R1.4 NC1=C(Br)C=NO1 AT19727 [0,1,0,1,0,0|2,0,0]=4 54 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|1,0,1]=4 55 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,1,0,1,0,0|0,0,2]=4 56 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,1,0,1,0,0|0,0,2]=4 57 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|2,0,0]=4