0 B3R0.2 CC(=O)[O-] AC2626 [0,0,0,0,0,0|2,0,1]=3 1 B3R0.2 CC(=O)[O-] D70195 [0,0,0,0,0,0|2,0,1]=3 2 B3R0.2 CC(=O)[O-] I11566 [0,0,0,0,0,0|2,0,1]=3 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|2,0,0]=2 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|2,0,1]=3 7 B3R0.2 O=C([O-])[O-] AC7869 [0,0,0,0,0,0|2,0,1]=3 8 B3R0.2 O=C([O-])[O-] F20746 [0,0,0,0,0,0|2,0,1]=3 9 B3R0.2 [13CH3]C(=O)O 41421 [0,0,0,0,0,0|2,0,0]=2 10 B3R0.2 [15NH2]C([15NH2])=O 41394 [0,0,0,0,0,0|0,0,2]=2 11 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [0,0,0,0,0,0|0,0,2]=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|2,0,0]=3 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|0,1,2]=4 17 B4R0.1 C#C[C@H](C)N AB1311 [0,1,0,0,0,0|2,0,1]=4 18 B4R0.1 C#C[C@H](C)N F31055 [0,1,0,0,0,0|2,0,1]=4 19 B4R0.1 C=C[C@H](C)N 81150 [0,1,0,0,0,0|2,0,1]=4 20 B4R0.1 C=C[C@H](C)N C77628 [0,1,0,0,0,0|2,0,1]=4 21 B4R0.1 C=C[C@H](C)N N11410 [0,1,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(=N)NN C74999 [0,1,0,0,0,0|1,0,0]=2 23 B4R0.1 CC[C@H](C)N 74047 [0,1,0,0,0,0|2,0,1]=4 24 B4R0.1 C[C@H](Br)CN F11189 [0,1,0,0,0,0|2,0,1]=4 25 B4R0.1 C[C@H](Br)CO W17591 [0,1,0,0,0,0|2,0,1]=4 26 B4R0.1 C[C@H](Cl)CN Y14715 [0,1,0,0,0,0|2,0,1]=4 27 B4R0.1 C[C@H](N)C#N I11084 [0,1,0,0,0,0|1,0,2]=4 28 B4R0.1 C[C@H](N)CF AC1136 [0,1,0,0,0,0|2,0,1]=4 29 B4R0.1 C[C@H](N)CF AC6177 [0,1,0,0,0,0|2,0,1]=4 30 B4R0.1 C\C=C(\C)Br D93160 [0,1,0,0,0,0|3,0,0]=4 31 B4R0.1 N=C(N)CO 20678 [0,1,0,0,0,0|0,0,0]=1 32 B4R0.1 NCC(=O)O A10882 [0,1,0,0,0,0|1,0,0]=2 33 B4R0.1 NCC(=O)O T72551 [0,1,0,0,0,0|1,0,0]=2 34 B4R0.1 NCC(F)F C16390 [0,1,0,0,0,0|2,0,1]=4 35 B4R0.1 NNC(N)=O D77852 [0,1,0,0,0,0|0,0,2]=3 36 B4R0.1 O=C([O-])C[O-] 47204 [0,1,0,0,0,0|2,0,1]=4 37 B4R0.3 CS(C)(=N)=O W15490 [0,1,0,0,0,0|2,0,1]=4 38 B4R0.3 C[Si](C)(C)O 29085 [0,1,0,0,0,0|2,1,0]=4 39 B4R0.3 [2H]C([2H])([2H])N W11835 [0,1,0,0,0,0|2,0,1]=4 40 B4R1.2 C[C@H]1CN1 68557 [0,0,0,1,0,0|2,0,1]=4 41 B1R0.1 C=C D89533 [2,0,0,0,0,0|1,0,0]=3 42 B1R0.1 C=C F16606 [2,0,0,0,0,0|1,0,0]=3 43 B1R0.1 [C-]#[O+] T71827 [2,0,0,0,0,0|0,0,2]=4 44 B1R0.1 [CH]=C D78465 [2,0,0,0,0,0|1,0,0]=3 45 B3R0.1 CCNN D79778 [1,1,0,0,0,0|1,0,1]=4 46 B3R0.1 CCON C13232 [1,1,0,0,0,0|1,0,1]=4 47 B3R0.1 NCCN A12036 [1,1,0,0,0,0|0,0,2]=4 48 B3R0.1 NCCN T72722 [1,1,0,0,0,0|0,0,2]=4 49 B5R0.1 C=C(C)CON F31248 [0,2,0,0,0,0|2,0,0]=4 50 B5R0.1 CCOC(N)=S A11227 [0,2,0,0,0,0|1,0,0]=3 51 B5R0.1 CNCC(=O)[O-] F20742 [0,2,0,0,0,0|1,0,1]=4 52 B5R0.1 CNC[C@H](C)O AC1157 [0,2,0,0,0,0|1,0,1]=4 53 B5R0.1 CNC[C@H](C)O N12528 [0,2,0,0,0,0|1,0,1]=4 54 B5R0.1 COC[C@H](C)N 25526 [0,2,0,0,0,0|1,0,1]=4 55 B5R0.1 COC[C@H](C)N D95458 [0,2,0,0,0,0|1,0,1]=4 56 B5R0.1 COC[C@H](C)N W17998 [0,2,0,0,0,0|1,0,1]=4 57 B5R0.1 C[C@H](O)CCN 83616 [0,2,0,0,0,0|1,0,1]=4 58 B5R0.1 C[C@H](O)CON O10313 [0,2,0,0,0,0|1,0,1]=4 59 B5R0.1 O=C(O)\C=C\Br AC1121 [0,2,0,0,0,0|2,0,0]=4 60 B5R0.1 O=C(O)\C=C\I W15430 [0,2,0,0,0,0|2,0,0]=4 61 B5R0.3 C=C(C#N)CO W19656 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.3 C=C[C@@H](N)CO 52208 [0,2,0,0,0,0|1,0,1]=4 63 B5R0.3 C=C[C@@H](N)CO 52209 [0,2,0,0,0,0|1,0,1]=4 64 B5R0.3 C=C[C@@H](N)CO 52211 [0,2,0,0,0,0|1,0,1]=4 65 B5R0.3 CCC(=O)CN S11993 [0,2,0,0,0,0|1,0,1]=4 66 B5R0.3 CN[C@@H](C)CO AC8719 [0,2,0,0,0,0|1,0,1]=4 67 B5R0.3 CN[C@@H](C)CO C77593 [0,2,0,0,0,0|1,0,1]=4 68 B5R0.3 CN[C@@H](C)CO D80042 [0,2,0,0,0,0|1,0,1]=4 69 B5R0.3 CN[C@@H](C)CO D80344 [0,2,0,0,0,0|1,0,1]=4 70 B5R0.3 CN[C@@H](C)CO D82586 [0,2,0,0,0,0|1,0,1]=4 71 B5R0.3 COC(=S)NN Y13479 [0,2,0,0,0,0|1,0,0]=3 72 B5R0.3 COC(=S)SC Y14680 [0,2,0,0,0,0|2,0,0]=4 73 B5R0.3 CO[C@@H](C)CN 91001 [0,2,0,0,0,0|1,0,1]=4 74 B5R0.3 NC[C@H](F)CO 94841 [0,2,0,0,0,0|1,0,1]=4 75 B5R0.3 NC[C@H](F)CO 94845 [0,2,0,0,0,0|1,0,1]=4 76 B5R0.3 NC[C@H](F)CO 94846 [0,2,0,0,0,0|1,0,1]=4 77 B5R0.3 NC[C@H](O)CCl C10413 [0,2,0,0,0,0|1,0,1]=4 78 B5R0.3 NC[C@H](O)CF 94771 [0,2,0,0,0,0|1,0,1]=4 79 B5R0.5 CC(=O)C(N)=S 93979 [0,2,0,0,0,0|1,0,1]=4 80 B5R0.5 CC(=O)[C@H](C)N D76571 [0,2,0,0,0,0|1,0,1]=4 81 B5R0.5 CC(=S)N(C)C 76921 [0,2,0,0,0,0|1,1,0]=4 82 B5R0.5 CN(C)C(=N)N 71417 [0,2,0,0,0,0|1,0,0]=3 83 B5R0.5 C[C@H](N)C(N)=O 25148 [0,2,0,0,0,0|0,0,2]=4 84 B5R0.5 C[C@H](O)C(=N)N 71516 [0,2,0,0,0,0|0,0,0]=2 85 B5R0.5 NC(=S)C(N)=S D78448 [0,2,0,0,0,0|0,1,1]=4 86 B5R1.2 C=C1COC1 P17999 [0,1,0,1,0,0|2,0,0]=4 87 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [0,1,0,1,0,0|1,0,1]=4