0 B9R0.6 CCOC(=O)[C@@H](C)C(=O)O C91037 [0,1,0,0,0,0|1,0,1]=3 1 B9R0.34 CCOC(=O)CC(=O)CO D75487 [0,1,0,0,0,0|0,0,2]=3 2 B9R0.34 CCOC(=O)C[C@H](C)CI AT23325 [0,1,0,0,0,0|1,0,0]=2 3 B9R0.34 CCOC(=O)C[C@H](N)CF AT24446 [0,1,0,0,0,0|1,0,0]=2 4 B9R0.34 CCOC(=O)C[C@H](O)CO C11381 [0,1,0,0,0,0|0,0,0]=1 5 B9R0.44 CCOC(=O)CC(C)(C)F AT22077 [0,1,0,0,0,0|1,0,0]=2 6 B9R1.13 C[C@H](O)CN1CCCC1 AT24867 [0,0,0,1,0,0|3,0,0]=4 7 B9R1.22 CCN1C[C@@H](O)CC1=O AT19120 [0,0,0,1,0,0|1,0,0]=2 8 B9R1.34 CC1=C[C@@H](C)CC(=O)C1 AC6518 [0,0,0,1,0,0|2,0,1]=4 9 B9R1.34 C[C@H]1CC(=O)C[C@H](C)O1 F31011 [0,0,0,1,0,0|1,0,0]=2 10 B9R1.34 O=C1CC(=O)CC(O)C1 57817 [0,0,0,1,0,0|2,0,1]=4 11 B9R1.41 CC(O)C1CCCN1C AT23389 [0,0,0,1,0,0|3,0,0]=4 12 B9R1.41 C[C@@H](O)[C@@H]1CCCN1C AT23383 [0,0,0,1,0,0|3,0,0]=4 13 B9R1.41 C[C@@H](O)[C@@H]1CCCN1C AT23388 [0,0,0,1,0,0|3,0,0]=4 14 B9R1.41 C[C@H](O)[C@@H]1CCCN1C AT23387 [0,0,0,1,0,0|3,0,0]=4 15 B9R1.48 C[C@H]1CC(=O)NCCN1 12217 [0,0,0,1,0,0|2,0,0]=3 16 B9R1.48 C[C@H]1CC(=O)NCCN1 92001 [0,0,0,1,0,0|2,0,0]=3 17 B9R1.48 N[C@H]1CCCNC(=O)C1 F19647 [0,0,0,1,0,0|2,0,0]=3 18 B9R1.66 CC1CC(C)(O)CCN1 C77403 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.75 CCNC(=O)NC1CC1 AT23682 [0,0,0,1,0,0|3,0,0]=4 20 B9R1.75 CCOC(=O)C[C@H]1CO1 A11336 [0,0,0,1,0,0|0,0,0]=1 21 B9R1.183 CCOC(=O)C1CC1O 92030 [0,0,0,1,0,0|0,0,0]=1 22 B6R0.1 CC[C@H](N)CCO AT14304 [2,0,0,0,0,0|1,0,1]=4 23 B6R0.1 CC[C@H](N)CCO AT22343 [2,0,0,0,0,0|1,0,1]=4 24 B6R0.1 CC[C@H](N)CCO AT22346 [2,0,0,0,0,0|1,0,1]=4 25 B6R0.1 COCC(=O)CBr AT12825 [2,0,0,0,0,0|2,0,0]=4 26 B6R0.2 CC(N)CC(C)O AT23544 [2,0,0,0,0,0|1,0,1]=4 27 B8R0.2 COC(=O)[C@@H](C)[C@H](C)N 75023 [1,1,0,0,0,0|1,0,0]=3 28 B8R0.19 COC(=O)CC(=O)CF AT24447 [1,1,0,0,0,0|0,0,2]=4 29 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [1,1,0,0,0,0|1,0,0]=3 30 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [1,1,0,0,0,0|1,0,0]=3 31 B8R0.28 CC(C)\C=C\CC(C)C T70700 [1,1,0,0,0,0|2,0,0]=4 32 B8R0.1 CCOC(=O)\C=C\CO AT14907 [1,1,0,0,0,0|0,0,1]=3 33 B8R0.1 N#CCC(=O)OCCN D76753 [1,1,0,0,0,0|1,0,1]=4 34 B8R0.1 N#CCC(=O)OCCN D76754 [1,1,0,0,0,0|1,0,1]=4 35 B8R0.3 C=C(CF)C(=O)OCC C91938 [1,1,0,0,0,0|1,0,1]=4 36 B10R0.26 CCOC(=O)CC(=O)C(Cl)Cl Y14766 [0,1,0,0,0,1|2,0,0]=4 37 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53604 [0,1,0,0,0,1|1,0,0]=3 38 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53696 [0,1,0,0,0,1|1,0,0]=3 39 B10R0.32 CCOC(=O)[C@@H](N)CN(C)C AT25505 [0,1,0,0,0,1|2,0,0]=4 40 B10R0.100 [2H]C([2H])([2H])[C@H](Br)C(=O)OCC D99652 [0,2,0,0,0,0|2,0,0]=4 41 B10R0.2 CCOC(=O)CN(C)CCN AT15291 [0,2,0,0,0,0|2,0,0]=4 42 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [1,0,0,1,0,0|0,0,0]=2 43 B8R1.4 C[C@H]1C[C@@H](N)CCO1 D79497 [1,0,0,1,0,0|1,0,1]=4 44 B8R1.4 N[C@@H]1CCC[C@H](O)C1 W10001 [1,0,0,1,0,0|1,0,1]=4 45 B8R1.4 N[C@H]1CCC[C@H](O)C1 W10002 [1,0,0,1,0,0|1,0,1]=4 46 B8R1.18 CN1C[C@@H](N)CC1=O AT19104 [1,0,0,1,0,0|2,0,0]=4 47 B8R1.18 CN1C[C@@H](N)CC1=O AT19105 [1,0,0,1,0,0|2,0,0]=4 48 B8R1.18 CN1C[C@@H](N)CC1=O AT23597 [1,0,0,1,0,0|2,0,0]=4 49 B8R1.18 CN1C[C@@H](N)CC1=O AT23598 [1,0,0,1,0,0|2,0,0]=4 50 B8R1.18 CN1C[C@@H](O)CC1=O AT19112 [1,0,0,1,0,0|1,0,0]=3 51 B8R1.18 CN1C[C@@H](O)CC1=O AT19115 [1,0,0,1,0,0|1,0,0]=3 52 B8R1.18 CN1C[C@@H](O)CC1=O AT19117 [1,0,0,1,0,0|1,0,0]=3 53 B8R1.18 CN1C[C@@H](S)CC1=O AT19213 [1,0,0,1,0,0|1,1,0]=4 54 B8R1.31 O=C(O)[C@@H]1CCC1=O 54673 [1,0,0,1,0,0|1,0,1]=4 55 B8R1.51 CC1(O)CCC(N)C1 P13560 [1,0,0,1,0,0|1,0,1]=4 56 B8R1.51 CC1(O)CCC(N)C1 P18531 [1,0,0,1,0,0|1,0,1]=4 57 B8R1.51 O=C1CCC(F)(F)C1 C90742 [1,0,0,1,0,0|2,0,0]=4 58 B8R1.6 CCO[C@H]1C[C@@H](O)C1 AT13089 [1,0,0,1,0,0|0,0,1]=3 59 B8R1.6 CCO[C@H]1C[C@H](N)C1 P13634 [1,0,0,1,0,0|1,0,1]=4 60 B8R1.6 CCO[C@H]1C[C@H](O)C1 AT13088 [1,0,0,1,0,0|0,0,1]=3 61 B8R1.7 CC(O)C1CCOC1 AT21453 [1,0,0,1,0,0|0,0,1]=3 62 B8R1.7 C[C@H](O)C1CCOC1 AT21454 [1,0,0,1,0,0|0,0,1]=3 63 B8R1.7 C[C@H](O)C1CCOC1 AT21455 [1,0,0,1,0,0|0,0,1]=3 64 B8R1.7 C[C@H](O)[C@@H]1CCCO1 E72115 [1,0,0,1,0,0|2,0,0]=4 65 B8R1.22 C[C@H]1CCOCCN1 33399 [1,0,0,1,0,0|1,0,1]=4 66 B8R1.22 O[C@H]1CCCCNC1 AT25228 [1,0,0,1,0,0|2,0,0]=4 67 B8R1.22 O[C@H]1CCCCNC1 AT25231 [1,0,0,1,0,0|2,0,0]=4 68 B8R1.22 O[C@H]1CCCNCC1 AT25235 [1,0,0,1,0,0|1,0,1]=4 69 B8R1.22 O[C@H]1CCCNCC1 AT25242 [1,0,0,1,0,0|1,0,1]=4 70 B8R1.72 C[C@]1(O)CCCNC1 P19254 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.11 CC[C@@H]1NCCC1=O AT25614 [1,0,0,1,0,0|2,0,0]=4 72 B8R1.11 CN[C@H]1CCNC1=O AT19094 [1,0,0,1,0,0|2,0,0]=4 73 B8R1.11 O=C1CCCN1CO D86008 [1,0,0,1,0,0|2,0,0]=4 74 B8R1.37 O=C(OCCl)C1CC1 D85989 [1,0,0,1,0,0|1,0,0]=3 75 B8R1.5 O=C1NCCC[C@@H]1O AT24626 [0,0,0,1,1,0|1,0,0]=3 76 B8R1.5 O=C1NCCC[C@@H]1O D77061 [0,0,0,1,1,0|1,0,0]=3 77 B10R1.140 CCNC(=O)N1CC(O)C1 AT23069 [0,0,0,1,0,1|1,0,0]=3 78 B10R1.140 CCOC(=O)N1CC(N)C1 AT23060 [0,0,0,1,0,1|1,0,0]=3 79 B10R1.140 CCOC(=O)[C@H]1C[C@@H](N)C1 F52406 [0,0,0,1,0,1|1,0,0]=3 80 B10R1.120 CC1(C)CC(=O)CC[C@@H]1O Y10490 [0,1,0,1,0,0|2,0,0]=4 81 B10R1.444 CC1(C)CC(=O)N[C@H]1CN AT19162 [0,1,0,1,0,0|2,0,0]=4 82 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1C=O AT10666 [0,1,0,1,0,0|0,0,1]=3 83 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1CBr AT12587 [0,1,0,1,0,0|1,0,0]=3 84 B10R1.135 CCOC(=O)[C@H]1C[C@H]1C=O AT15567 [0,1,0,1,0,0|0,0,1]=3 85 B10R1.135 CCOC(=O)[C@H]1C[C@H]1CBr F50049 [0,1,0,1,0,0|1,0,0]=3 86 B10R1.181 CCOC(=O)CC1(C)CC1 D88153 [0,1,0,1,0,0|1,0,0]=3 87 B10R2.32 OC1COC2OCCC12 91361 [0,0,0,2,0,0|0,0,2]=4 88 B10R2.32 O[C@@H]1CO[C@@H]2OCC[C@H]12 D74392 [0,0,0,2,0,0|0,0,2]=4 89 B10R2.71 OC1CC2COC(C1)O2 AT23582 [0,0,0,2,0,0|0,0,2]=4 90 B10R2.177 CC12CC(=O)CCC1C2 P13990 [0,0,0,2,0,0|2,0,0]=4 91 B6R0.3 COC(=O)[C@H](C)Br AT21844 [1,0,0,0,1,0|1,0,0]=3