0 B7R0.6 CC(=O)CCC(C)=O 2118-1-25 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)OCC(=O)Cl 2129-5-X0 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(=O)\C=C\C(C)C 2317-1-04 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 CC(C)\C=C\C(=O)O 2321-1-13 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 N=C(N)NCC(=O)O 4156-1-60 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 O=C(O)\C=C/C(=O)O 2321-1-07 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.6 O=C([O-])C#CC(=O)O 2522-1-19 [0,0,0,0,0,0|0,0,3]=3 7 B8R0.9 COC(=O)\C=C\C(C)C 2323-1-X3 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.9 NCC(=O)CCC(=O)O 4157-5-07 [0,1,0,0,0,0|1,0,2]=4 9 B8R0.9 NCC(=O)NCC(=O)O 4157-1-X3 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 4158-1-S9 [0,1,0,0,0,0|2,0,1]=4 11 B8R0.23 CC(=O)N[C@H](C)C(=O)O 4158-1-59 [0,1,0,0,0,0|2,0,1]=4 12 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 2129-1-49 [0,1,0,0,0,0|0,0,2]=3 13 B8R0.29 O=C(O)\C=C\C(F)(F)F 2321-3-44 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.3 CC1=CC=C(O)C=C1 2701-1-14 [0,0,0,1,0,0|3,0,0]=4 15 B8R1.3 CC1=NNC(=O)C=C1 4H01-1-0P [0,0,0,1,0,0|3,0,0]=4 16 B8R1.3 CC1=NNC(=O)C=C1 4H17-1-87 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.3 NC1=CC=C(O)C=C1 4656-1-14 [0,0,0,1,0,0|3,0,0]=4 18 B8R1.3 NC1=NNC(=O)C=C1 4H56-1-CV [0,0,0,1,0,0|3,0,0]=4 19 B8R1.3 O=C1C=CC(=O)C=C1 2618-1-X2 [0,0,0,1,0,0|2,0,0]=3 20 B8R1.3 O=C1C=CC(=O)N=N1 4H48-1-L0 [0,0,0,1,0,0|2,0,0]=3 21 B8R1.3 O=C1COC(=O)CO1 2H08-1-X0 [0,0,0,1,0,0|2,0,1]=4 22 B8R1.3 OC1=CC=C(Br)C=C1 2601-9-04 [0,0,0,1,0,0|3,0,0]=4 23 B8R1.3 OC1=CC=C(Br)C=N1 4H01-9-Y8 [0,0,0,1,0,0|3,0,0]=4 24 B8R1.3 OC1=CC=C(Cl)C=C1 2601-5-04 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.3 OC1=CC=C(Cl)N=C1 P911-A-17 [0,0,0,1,0,0|3,0,0]=4 26 B8R1.3 OC1=CC=C(Cl)N=N1 4H01-5-04 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.3 OC1=CC=C(F)C=C1 2601-3-04 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.3 OC1=CC=C(F)C=N1 4H01-3-05 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.3 OC1=CC=C(I)C=C1 2601-H-04 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.3 OC1=CC=C(I)C=N1 4H01-H-X1 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.3 OC1=CC=C(S)C=C1 6661-1-X6 [0,0,0,1,0,0|2,1,0]=4 32 B8R1.3 OC1=CN=C(Br)C=C1 P311-A-61 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.3 OC1=CN=C(F)C=C1 4H01-3-Z6 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.23 O=C1CC(C(=O)O)C1 P911-A-73 [0,0,0,1,0,0|1,0,2]=4 35 B6R0.2 CC(=O)CC(C)=O 2118-1-01 [0,0,0,0,1,0|2,0,1]=4 36 B6R0.2 CC(=O)\C=C(\C)N 4356-1-06 [0,0,0,0,1,0|3,0,0]=4 37 B6R0.2 CC(=O)\C=C(\C)[O-] 9128-1-X0 [0,0,0,0,1,0|2,0,1]=4 38 B6R0.2 CC(C)=CC(=O)O 2321-1-X4 [0,0,0,0,1,0|2,0,0]=3 39 B6R0.2 O=C(O)CC(=O)O 2121-1-05 [0,0,0,0,1,0|0,0,1]=2 40 B8R0.28 O=C(O)CSCC(=O)O 6166-1-X2 [0,0,0,0,0,1|0,0,2]=3 41 B5R0.1 C=COC(C)=O 2324-1-50 [2,0,0,0,0,0|2,0,0]=4 42 B5R0.1 O=C(O)CCO 2129-1-Y8 [2,0,0,0,0,0|0,0,2]=4 43 B7R0.3 CC\C=C\C(=O)OC 2323-1-17 [1,1,0,0,0,0|1,0,1]=4 44 B7R0.3 CC\C=C\C(=O)OC 2323-1-E2 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.3 COC(=O)\C=C\CBr 2323-9-X0 [1,1,0,0,0,0|1,0,1]=4 46 B7R0.4 CCC\C=C\C(=O)O 2321-1-08 [1,1,0,0,0,0|1,0,1]=4 47 B7R0.4 CCO\C=C\C(=O)O 2321-1-X0 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.7 O=C(O)CCC(=O)C(=O)O 2129-1-00 [0,1,0,0,0,1|0,0,1]=3 49 B9R0.23 COC(=O)C(=O)CC(C)=O 2129-1-Y3 [0,2,0,0,0,0|1,0,1]=4 50 B9R0.24 COC(=O)C#CC(=O)OC 2523-1-X0 [0,2,0,0,0,0|0,0,2]=4 51 B9R0.42 C=C(CC(=O)OC)C(=O)O 2323-1-19 [0,2,0,0,0,0|0,0,1]=3 52 B9R0.42 COC(=O)C[C@H](N)C(=O)O 4157-5-S2 [0,2,0,0,0,0|0,0,2]=4 53 B9R0.48 CCOC(=O)\C=C\C(=O)O 2323-1-34 [0,2,0,0,0,0|0,0,0]=2 54 B9R0.11 CC(C)(CC(=O)O)C(=O)O 2121-1-16 [0,2,0,0,0,0|0,0,2]=4 55 B9R0.11 O=C(O)CC(F)(F)C(=O)O 2121-3-07 [0,2,0,0,0,0|0,0,2]=4 56 B9R0.57 C=C(OP(=O)(O)O)C(=O)O 8275-1-X0 [0,2,0,0,0,0|2,0,0]=4 57 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 2129-1-S1 [0,2,0,0,0,0|0,0,2]=4 58 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 4222-1-03 [0,2,0,0,0,0|0,0,2]=4 59 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 2129-1-R1 [0,2,0,0,0,0|0,0,2]=4 60 B7R1.2 CC1=CC=C(C)O1 2H10-1-X9 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.2 O=C1C=CC(=O)N1 4H48-1-T0 [1,0,0,1,0,0|1,0,0]=3 62 B7R1.2 O=C1CCC(=O)O1 2H26-1-X5 [1,0,0,1,0,0|0,0,2]=4 63 B7R1.3 O=C1C=CC=NN1 4H48-1-E5 [1,0,0,1,0,0|2,0,0]=4 64 B7R1.3 O=C1C=CCCO1 2H25-1-78 [1,0,0,1,0,0|1,0,1]=4 65 B7R1.3 OC1=CC=CC=N1 4H01-1-1U [1,0,0,1,0,0|2,0,0]=4 66 B9R1.35 CC1=CC(C(=O)O)=CS1 6H21-1-X6 [0,0,0,1,0,1|2,0,0]=4 67 B9R1.35 CC1=CC=C(C(=O)O)O1 2H21-1-29 [0,0,0,1,0,1|1,0,0]=3 68 B9R1.35 CC1=CC=C(C(=O)O)S1 6H21-1-01 [0,0,0,1,0,1|1,1,0]=4 69 B9R1.35 CC1=CN=C(C(=O)O)S1 P311-A-40 [0,0,0,1,0,1|1,1,0]=4 70 B9R1.35 CC1=CSC(C(=O)O)=C1 6H21-1-X9 [0,0,0,1,0,1|2,0,0]=4 71 B9R1.35 CC1=NC(C(=O)O)=CO1 4H21-1-79 [0,0,0,1,0,1|2,0,0]=4 72 B9R1.35 CC1=NC(C(=O)O)=CS1 P612-A-32 [0,0,0,1,0,1|2,0,0]=4 73 B9R1.35 CC1=NC=C(C(=O)O)S1 8H21-1-X9 [0,0,0,1,0,1|1,1,0]=4 74 B9R1.35 NC1=NC(C(=O)O)=CS1 8H57-1-X5 [0,0,0,1,0,1|2,0,0]=4 75 B9R1.35 NC1=NC=C(C(=O)O)S1 P311-A-94 [0,0,0,1,0,1|1,1,0]=4 76 B9R1.35 O=C(O)C1=CC(Br)=CN1 4H21-9-Y5 [0,0,0,1,0,1|2,0,0]=4 77 B9R1.35 O=C(O)C1=CC(Br)=CS1 6H21-9-X2 [0,0,0,1,0,1|2,0,0]=4 78 B9R1.35 O=C(O)C1=CC=C(Br)S1 6H21-9-X7 [0,0,0,1,0,1|1,1,0]=4 79 B9R1.35 O=C(O)C1=CC=C(Cl)S1 6H21-5-X6 [0,0,0,1,0,1|1,1,0]=4 80 B9R1.35 O=C(O)C1=CN=C(Br)S1 8H21-9-03 [0,0,0,1,0,1|1,1,0]=4 81 B9R1.35 O=C(O)C1=CN=C(Cl)S1 8H21-5-X1 [0,0,0,1,0,1|1,1,0]=4 82 B9R1.35 O=C(O)C1=COC(Br)=C1 2H21-9-X1 [0,0,0,1,0,1|2,0,0]=4 83 B9R1.35 O=C(O)C1=CSC(Br)=C1 6H66-9-08 [0,0,0,1,0,1|2,0,0]=4 84 B9R1.35 O=C(O)C1=CSC(Cl)=C1 6H21-5-01 [0,0,0,1,0,1|2,0,0]=4 85 B9R1.35 O=C(O)C1=CSC(Cl)=N1 8H21-5-X3 [0,0,0,1,0,1|2,0,0]=4 86 B9R1.35 O=C(O)C1=NC(Br)=CS1 8H21-9-01 [0,0,0,1,0,1|2,0,0]=4 87 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 2H25-1-S1 [0,0,0,1,0,1|0,0,2]=4 88 B9R1.161 O=C(O)[C@H]1O[C@H]1C(=O)O 2121-1-Z1 [0,0,0,1,0,1|0,0,2]=4 89 B9R1.1 COC1=CC=C(O)C=C1 2607-1-21 [0,1,0,1,0,0|2,0,0]=4 90 B9R1.1 COC1=CC=C(O)C=N1 6660-1-U6 [0,1,0,1,0,0|2,0,0]=4 91 B9R1.1 O=CC1=CC=C(O)C=C1 2615-1-X6 [0,1,0,1,0,0|2,0,0]=4 92 B9R1.1 O=CC1=CC=C(O)C=N1 4H56-1-W9 [0,1,0,1,0,0|2,0,0]=4 93 B9R1.1 O=CC1=CC=C(O)N=C1 4H20-1-X3 [0,1,0,1,0,0|2,0,0]=4 94 B9R1.1 O=CC1=CC=C(O)N=N1 4H20-1-X4 [0,1,0,1,0,0|2,0,0]=4 95 B9R1.1 OCC1=CC=C(O)C=C1 2604-1-04 [0,1,0,1,0,0|2,0,0]=4 96 B9R1.69 CC1=CC(O)=NN=C1O 4H56-1-KY [0,1,0,1,0,0|2,0,0]=4 97 B9R1.69 OC1=CC(Cl)=C(O)C=C1 2604-5-0C [0,1,0,1,0,0|2,0,0]=4 98 B5R0.5 C=C(F)C(=O)O 2321-3-06 [0,0,0,0,2,0|2,0,0]=4 99 B5R0.5 CC(=O)C(=O)O 2129-1-03 [0,0,0,0,2,0|1,0,0]=3 100 B5R0.5 CC(=O)C(C)=O 2118-1-05 [0,0,0,0,2,0|2,0,0]=4 101 B5R0.5 C[C@H](O)C(=O)O 2129-1-S8 [0,0,0,0,2,0|1,0,1]=4 102 B5R0.5 NC(=O)C(N)=O 4148-1-18 [0,0,0,0,2,0|2,0,0]=4 103 B5R0.5 O=C(Cl)C(=O)Cl 2116-4-02 [0,0,0,0,2,0|2,0,0]=4 104 B5R0.5 O=C(O)C(=O)O 2121-1-12 [0,0,0,0,2,0|0,0,0]=2 105 B5R0.5 O=C([O-])C(=O)[O-] 2122-0-00 [0,0,0,0,2,0|0,0,2]=4 106 B5R0.5 O=C([O-])C(=O)[O-] 2122-1-06 [0,0,0,0,2,0|0,0,2]=4 107 B5R0.5 O=C([O-])C(=O)[O-] M068-1-X0 [0,0,0,0,2,0|0,0,2]=4 108 B5R0.5 O=C([O-])C(=O)[O-] M068-1-X1 [0,0,0,0,2,0|0,0,2]=4