0 B8R0.23 CC(=O)C(C)CC(=O)O BB31-6096 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.23 CC(C)[C@H](N)CC(=O)O BB31-7640 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.2 CCC(N)CC(=O)O BB31-5235 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.2 CC[C@H](N)CC(=O)O BB31-2771 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.5 CC(CCO)C(N)=O BB31-7816 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.5 NCCC(F)C(=O)O BB31-4428 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.6 CC(=O)\C=C\C(=O)O BB31-4699 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.6 CC(N)CCC(=O)O BB31-2419 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.6 CC(O)CCC(=O)[O-] BB31-5329 [1,0,0,0,0,0|1,0,2]=4 9 B9R0.10 O=C(O)C[C@@H](O)C(F)(F)F BB31-5416 [0,1,0,0,0,0|2,0,1]=4 10 B9R0.23 COC(=O)C(O)CC(C)C BB32-2157 [0,1,0,0,0,0|2,0,1]=4 11 B9R0.23 COC(=O)[C@H](N)CC(N)=O BB32-0096 [0,1,0,0,0,0|2,0,0]=3 12 B9R0.39 CN[C@@H](CC(N)=O)C(=O)O BB31-7264 [0,1,0,0,0,0|2,0,0]=3 13 B9R0.42 COC(=O)CC(=O)C(=O)O BB31-1911 [0,1,0,0,0,0|0,0,2]=3 14 B9R0.42 COC(=O)C[C@@H](C)C(=O)O BB31-5539 [0,1,0,0,0,0|1,0,0]=2 15 B9R0.42 COC(=O)C[C@H](C)C(=O)O BB31-9056 [0,1,0,0,0,0|1,0,0]=2 16 B9R0.79 C[C@H](C(=O)O)[C@@H](C)C(=O)O BB32-3117 [0,1,0,0,0,0|1,0,0]=2 17 B9R1.35 O=C(O)C1=CC(O)=NO1 BB52-3965 [0,0,0,1,0,0|1,0,2]=4 18 B9R1.35 O=C(O)C1CCC(O)C1 BB31-0171 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.152 CC1(C(=O)O)CC(=O)C1 BB31-4490 [0,0,0,1,0,0|2,0,0]=3 20 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O BB31-2567 [0,0,0,1,0,0|1,0,0]=2 21 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O BB32-3765 [0,0,0,1,0,0|1,0,0]=2 22 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 BB31-2410 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.164 O=C(O)C1CS(=O)(=O)C1 BB31-1722 [0,0,0,1,0,0|2,0,1]=4 24 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O BB32-2964 [0,0,0,0,0,1|2,0,0]=3 25 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BB32-3146 [0,0,0,0,0,1|1,0,1]=3 26 B9R0.53 NC(CC(=O)O)CC(=O)O BB31-7764 [0,0,0,0,0,1|1,0,0]=2 27 B9R0.53 NC(CC(=O)O)CC(=O)O BB31-7919 [0,0,0,0,0,1|1,0,0]=2 28 B6R0.3 C=C[C@H](N)C(=O)O BB31-5208 [2,0,0,0,0,0|1,0,1]=4 29 B6R0.3 CC[C@@H](C)C(=O)O BB31-4656 [2,0,0,0,0,0|1,0,1]=4 30 B6R0.3 CC[C@@H](O)C(=O)O BB31-3920 [2,0,0,0,0,0|0,0,1]=3 31 B6R0.3 NC[C@@H](N)C(=O)O BB31-4003 [2,0,0,0,0,0|2,0,0]=4 32 B8R0.19 CC[C@H](O)CC(=O)OC BB31-5331 [1,1,0,0,0,0|1,0,1]=4 33 B8R0.8 C=CCC[C@H](N)C(=O)O BB31-7442 [1,1,0,0,0,0|2,0,0]=4 34 B8R0.12 C=CC[C@@](C)(N)C(=O)O BB31-5407 [1,1,0,0,0,0|2,0,0]=4 35 B8R0.12 C=CC[C@](C)(N)C(=O)O BB31-5427 [1,1,0,0,0,0|2,0,0]=4 36 B8R0.9 C=CC(=O)NCC(=O)O BB31-4277 [1,1,0,0,0,0|2,0,0]=4 37 B8R0.9 COC(=O)CNC(C)=O BB31-6237 [1,1,0,0,0,0|2,0,0]=4 38 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O BB31-4956 [0,1,0,0,0,1|2,0,0]=4 39 B10R0.57 COC(=O)[C@H](N)CCC(N)=O BB32-3917 [0,1,0,0,0,1|2,0,0]=4 40 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O BB31-7426 [0,1,0,0,0,1|1,0,0]=3 41 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O BB31-3055 [0,1,0,0,0,1|1,0,0]=3 42 B10R0.47 COC(=O)CC(C)(C)C(=O)O BB32-2604 [0,2,0,0,0,0|1,0,0]=3 43 B8R1.34 O=C(O)CC1COC1 BB31-1686 [1,0,0,1,0,0|1,0,1]=4 44 B8R1.78 O=C(O)C1(O)COC1 BB31-2829 [1,0,0,1,0,0|2,0,0]=4 45 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 BB32-0853 [0,0,0,1,0,1|2,0,0]=4 46 B10R1.54 O=C(O)CC1CCC(=O)C1 BB31-7997 [0,0,0,1,0,1|2,0,0]=4 47 B10R1.54 O=C(O)CC1CCC(=O)O1 BB54-4135 [0,0,0,1,0,1|2,0,0]=4 48 B10R1.14 COC(=O)[C@@H]1CCC(=O)C1 BB31-1920 [0,1,0,1,0,0|2,0,0]=4 49 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 BB31-1919 [0,1,0,1,0,0|2,0,0]=4 50 B8R0.28 CC(=O)CCOC(C)=O BB31-0205 [1,0,0,0,0,1|2,0,0]=4 51 B8R0.28 NC(=O)CCCC(N)=O BB31-6283 [1,0,0,0,0,1|2,0,0]=4 52 B8R0.28 O=C(O)CCC[N+](=O)[O-] BB31-3252 [1,0,0,0,0,1|1,0,1]=4