0 B3R0.2 CC(=O)[O-] AC2626 [0,0,0,0,0,0|1,0,1]=2 1 B3R0.2 CC(=O)[O-] D70195 [0,0,0,0,0,0|1,0,1]=2 2 B3R0.2 CC(=O)[O-] I11566 [0,0,0,0,0,0|1,0,1]=2 3 B3R0.2 CC(Br)Br D78418 [0,0,0,0,0,0|3,0,1]=4 4 B3R0.2 C[13C](=O)O 41422 [0,0,0,0,0,0|1,0,0]=1 5 B3R0.2 C[S+](C)C AC2631 [0,0,0,0,0,0|4,0,0]=4 6 B3R0.2 O=C([O-])[O-] AC2639 [0,0,0,0,0,0|0,0,2]=2 7 B3R0.2 O=C([O-])[O-] AC7869 [0,0,0,0,0,0|0,0,2]=2 8 B3R0.2 O=C([O-])[O-] F20746 [0,0,0,0,0,0|0,0,2]=2 9 B3R0.2 [13CH3]C(=O)O 41421 [0,0,0,0,0,0|1,0,0]=1 10 B3R0.2 [15NH2]C([15NH2])=O 41394 [0,0,0,0,0,0|2,0,0]=2 11 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [0,0,0,0,0,0|2,0,0]=2 12 B2R0.1 CNC T70981 [1,0,0,0,0,0|3,0,0]=4 13 B2R0.1 CNN C10129 [1,0,0,0,0,0|3,0,0]=4 14 B2R0.1 CSC D78287 [1,0,0,0,0,0|3,0,0]=4 15 B2R0.1 FCI AT16478 [1,0,0,0,0,0|2,0,1]=4 16 B2R0.1 N#C[S-] F21288 [1,0,0,0,0,0|1,1,1]=4 17 B4R0.1 CC(=N)NN C74999 [0,1,0,0,0,0|3,0,0]=4 18 B4R0.1 C[C@H](Br)CO W17591 [0,1,0,0,0,0|2,0,1]=4 19 B4R0.1 C\C=C(\C)Br D93160 [0,1,0,0,0,0|3,0,0]=4 20 B4R0.1 N=C(N)CO 20678 [0,1,0,0,0,0|2,0,0]=3 21 B4R0.1 NCC(=O)O A10882 [0,1,0,0,0,0|1,0,0]=2 22 B4R0.1 NCC(=O)O T72551 [0,1,0,0,0,0|1,0,0]=2 23 B4R0.1 NNC(N)=O D77852 [0,1,0,0,0,0|2,0,0]=3 24 B4R0.1 O=C([O-])C[O-] 47204 [0,1,0,0,0,0|0,0,2]=3 25 B4R0.3 CP(C)(C)=O F20530 [0,1,0,0,0,0|3,0,0]=4 26 B4R0.3 CS(=O)(=O)[O-] D91356 [0,1,0,0,0,0|1,0,2]=4 27 B4R0.3 CS(C)(=N)=O W15490 [0,1,0,0,0,0|3,0,0]=4 28 B4R0.3 C[Si](C)(C)O 29085 [0,1,0,0,0,0|2,1,0]=4 29 B4R0.3 O=S(=O)([O-])[O-] AC2541 [0,1,0,0,0,0|1,0,2]=4 30 B4R0.3 O=S(=O)([O-])[O-] AC2638 [0,1,0,0,0,0|1,0,2]=4 31 B1R0.1 C=C D89533 [2,0,0,0,0,0|1,0,0]=3 32 B1R0.1 C=C F16606 [2,0,0,0,0,0|1,0,0]=3 33 B1R0.1 [C-]#[O+] T71827 [2,0,0,0,0,0|0,0,2]=4 34 B1R0.1 [CH]=C D78465 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.1 CCON C13232 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.1 C=C(C)CON F31248 [0,2,0,0,0,0|2,0,0]=4 37 B5R0.1 CCOC(N)=S A11227 [0,2,0,0,0,0|1,1,0]=4 38 B5R0.1 CNCC(=O)[O-] F20742 [0,2,0,0,0,0|1,0,1]=4 39 B5R0.1 C[C@H](O)CON O10313 [0,2,0,0,0,0|1,0,1]=4 40 B5R0.1 N#CCC(=O)[O-] D70707 [0,2,0,0,0,0|1,0,1]=4 41 B5R0.1 O=C(O)\C=C\Br AC1121 [0,2,0,0,0,0|1,0,0]=3 42 B5R0.1 O=C(O)\C=C\I W15430 [0,2,0,0,0,0|1,0,0]=3 43 B5R0.3 C=C(C#N)CO W19656 [0,2,0,0,0,0|2,0,0]=4 44 B5R0.3 C=C[C@@H](O)CO 56500 [0,2,0,0,0,0|1,0,1]=4 45 B5R0.3 CCC(=O)CN S11993 [0,2,0,0,0,0|2,0,0]=4 46 B5R0.3 COC(=S)NN Y13479 [0,2,0,0,0,0|1,1,0]=4 47 B5R0.3 COC(=S)SC Y14680 [0,2,0,0,0,0|0,2,0]=4 48 B5R0.3 CO[C@@H](C)CO 91002 [0,2,0,0,0,0|1,0,1]=4 49 B5R0.3 OC[C@H](O)CF 65949 [0,2,0,0,0,0|1,0,1]=4 50 B5R0.3 OC[C@H](O)CF F14582 [0,2,0,0,0,0|1,0,1]=4 51 B5R0.4 C=CS(=O)(=O)O T71619 [0,2,0,0,0,0|1,0,1]=4 52 B5R0.4 COS(=O)(=O)Cl I11450 [0,2,0,0,0,0|1,0,1]=4 53 B5R0.4 CO[P@@](C)(=O)Cl D95174 [0,2,0,0,0,0|2,0,0]=4 54 B5R0.4 O=S(=O)(O)O[O-] D78337 [0,2,0,0,0,0|1,0,0]=3 55 B5R0.5 CC(=O)C(N)=S 93979 [0,2,0,0,0,0|1,1,0]=4 56 B5R0.5 CC(=O)[C@H](C)N D76571 [0,2,0,0,0,0|2,0,0]=4 57 B5R0.5 C[C@H](N)C(N)=O 25148 [0,2,0,0,0,0|2,0,0]=4 58 B5R0.5 C[C@H](O)C(=N)N 71516 [0,2,0,0,0,0|2,0,0]=4 59 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,2,0,0,0,0|1,0,1]=4 60 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,2,0,0,0,0|0,0,2]=4 61 B5R1.2 C=C1COC1 P17999 [0,1,0,1,0,0|2,0,0]=4