0 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 4158-1-S9 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.23 CC(=O)N[C@H](C)C(=O)O 4158-1-59 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.23 CC(C)C[C@H](O)C(=O)O 2129-1-SB [0,0,0,0,0,0|1,0,2]=3 3 B7R0.5 CCC[C@H](N)C(=O)O 4157-1-SN [1,0,0,0,0,0|1,0,2]=4 4 B7R0.5 CCOC(=O)C(=O)Cl 2116-5-06 [1,0,0,0,0,0|3,0,0]=4 5 B7R0.5 CCOC(=O)C(C)=O 2129-1-01 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.6 CC(=O)\C=C\C(C)C 2317-1-04 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.6 CC(C)CCC(=O)Cl 2116-5-0A [1,0,0,0,0,0|1,0,2]=4 8 B7R0.6 CC(C)COC(=O)Cl 2123-5-1N [1,0,0,0,0,0|2,0,1]=4 9 B7R0.6 CC(C)OCC(=O)O 2121-1-43 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.6 CC(C)\C=C\C(=O)O 2321-1-13 [1,0,0,0,0,0|0,0,0]=1 11 B7R0.6 CN(C)CCC(=O)O 4158-5-13 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.6 O=C(O)\C=C/C(=O)O 2321-1-07 [1,0,0,0,0,0|2,0,1]=4 13 B9R0.23 COC(=O)[C@@H](N)CC(C)C 4158-5-SG [0,1,0,0,0,0|1,0,2]=4 14 B9R0.23 COC(=O)[C@H](N)CC(C)C 4158-5-RG [0,1,0,0,0,0|1,0,2]=4 15 B9R1.35 CC1=CC(C(=O)O)=CS1 6H21-1-X6 [0,0,0,1,0,0|1,0,2]=4 16 B9R1.35 CC1=CC(C(=O)O)=NN1 4H21-1-P7 [0,0,0,1,0,0|2,0,1]=4 17 B9R1.35 CC1=CSC(C(=O)O)=C1 6H21-1-X9 [0,0,0,1,0,0|1,0,2]=4 18 B9R1.35 CC1=NOC(C(=O)O)=C1 4H21-1-N0 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.35 CN1C=C(C(=O)O)C=N1 4H21-1-L8 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.35 CN1C=NC(C(=O)O)=C1 4H21-1-35 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.35 CN1CCC(C(=O)O)C1 4H58-1-E4 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.69 CC1=CC=C(O)C(C)=C1 2701-1-X2 [0,0,0,1,0,0|1,0,2]=4 23 B9R1.164 CC1(C)CC(C(=O)O)C1 2221-1-27 [0,0,0,1,0,0|0,0,2]=3 24 B7R0.16 CC(C)[C@H](O)C(=O)O 2129-1-S3 [0,0,0,0,1,0|1,0,1]=3 25 B7R0.16 CC(F)C(N)C(=O)O 4157-3-20 [0,0,0,0,1,0|2,0,1]=4 26 B7R0.16 CN(C)C(=O)C(=O)O 4156-1-Z5 [0,0,0,0,1,0|2,0,0]=3 27 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 4157-1-35 [0,0,0,0,1,0|2,0,1]=4 28 B6R0.1 CCOC(=O)C=O 2323-1-X0 [2,0,0,0,0,0|2,0,0]=4 29 B6R0.2 CC(=O)CC(C)C 2118-1-02 [2,0,0,0,0,0|0,0,1]=3 30 B6R0.2 CC(=O)\C=C(\C)N 4356-1-06 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.2 CC(=O)\C=C(\C)[O-] 9128-1-X0 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.2 CC(C)=CC(=O)O 2321-1-X4 [2,0,0,0,0,0|1,0,1]=4 33 B6R0.2 CC(C)CC(N)=O 4148-1-Y7 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.4 CCC#CC(=O)O 2521-1-12 [2,0,0,0,0,0|0,0,2]=4 35 B6R0.4 CCCCC(=O)O 2121-1-0C [2,0,0,0,0,0|0,0,2]=4 36 B6R0.3 CCC(N)C(=O)O 4157-1-16 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.3 CCN(C)C(=O)Cl 4148-5-18 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.3 CC[C@H](O)C(=O)O 2129-1-SF [2,0,0,0,0,0|1,0,1]=4 39 B6R0.3 CNC(=O)C(=O)O 4156-1-Y4 [2,0,0,0,0,0|2,0,0]=4 40 B6R0.3 CN[C@@H](C)C(=O)O 4157-1-07 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.3 C\C=C(/C)C(=O)O 2321-1-17 [2,0,0,0,0,0|0,0,0]=2 42 B6R0.3 C\C=C(/C)C(=O)O 2321-1-E0 [2,0,0,0,0,0|0,0,0]=2 43 B6R0.3 C\C=C(/C)C(C)=O 2317-1-02 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.3 O=C(O)C(=O)CBr 2129-9-X3 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.3 [C@@H](N)(CC)C(=O)O 4157-1-X5 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.3 [C@H](N)(CC)C(=O)O 4157-1-X4 [2,0,0,0,0,0|1,0,1]=4 47 B8R0.9 COC(=O)\C=C\C(C)C 2323-1-X3 [1,1,0,0,0,0|0,0,0]=2 48 B8R0.29 CC(C)(C)OCC(=O)O 2121-1-X5 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.29 O=C(O)\C=C\C(F)(F)F 2321-3-44 [1,1,0,0,0,0|2,0,0]=4 50 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 4157-1-34 [0,1,0,0,1,0|1,0,1]=4 51 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 4157-1-04 [0,1,0,0,1,0|1,0,1]=4 52 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O 8157-1-X0 [0,1,0,0,1,0|1,0,1]=4 53 B10R0.31 CC(C)(C)OC(=O)CC(=O)O 2123-1-X0 [0,1,0,0,0,1|2,0,0]=4 54 B8R1.1 CC1CCC(C=O)O1 2H15-1-25 [1,0,0,1,0,0|1,0,1]=4 55 B8R1.5 CC1=CCCCC1=O 2417-1-01 [1,0,0,1,0,0|1,0,0]=3 56 B8R1.7 O=C(O)C1=CCCC1 2421-1-01 [1,0,0,1,0,0|0,0,0]=2 57 B8R1.7 O=C(O)C1=COCC1 2H21-1-41 [1,0,0,1,0,0|1,0,0]=3 58 B8R1.7 O=C(O)[C@@H]1CCCN1 4H57-1-V2 [1,0,0,1,0,0|1,0,1]=4 59 B8R1.7 O=C(O)[C@@H]1CCCO1 2H21-1-S1 [1,0,0,1,0,0|1,0,1]=4 60 B8R1.7 O=C(O)[C@H]1CCCN1 4H57-1-X3 [1,0,0,1,0,0|1,0,1]=4 61 B8R1.7 O=C(O)[C@H]1CCCO1 2H21-1-R0 [1,0,0,1,0,0|1,0,1]=4 62 B8R1.7 OB(O)C1=CCCC1 6460-1-X1 [1,0,0,1,0,0|1,0,1]=4 63 B10R1.13 CC1CCC(C(=O)O)CC1 2221-1-0A [0,0,0,1,0,1|0,0,2]=4 64 B10R1.329 CC1(C)OC(=O)CC(=O)O1 2H08-1-X1 [0,0,0,1,0,1|2,0,0]=4