0 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,0,0,0,0,0|1,0,1]=2 1 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,0,0,0,0,0|1,0,1]=2 2 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.7 N=C(N)NC[C@H](N)C(=O)O AC4354 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.7 O=C(O)CC[C@H](O)C(=O)O FD21404 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.7 [15NH2]C(=O)CC[C@H]([15NH2])C(=O)O 41401 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.8 C=CCC[C@H](N)C(=O)O AT23573 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.8 C=CCC[C@H](N)C(=O)O AT23574 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.8 CC#CC[C@H](N)C(=O)O C15512 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.8 CCCC[C@H](N)C(N)=O S11604 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.9 CC(C)CC[C@H](N)CO AT16865 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.28 C=C(C)CCCC(C)C T70747 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.28 CC(=O)CCCC(C)=O AC9369 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.28 CC(=O)CCCN(C)C AC6136 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.28 CN(C)CCCC(=O)O A11102 [1,0,0,0,0,0|1,0,0]=2 18 B10R0.82 CNC(=O)CC[C@H](N)C(=O)O AC6186 [0,1,0,0,0,0|2,0,0]=3 19 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 43932 [0,1,0,0,0,0|2,0,0]=3 20 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O C77965 [0,1,0,0,0,0|2,0,0]=3 21 B10R0.92 CC(C)(C)OC[C@H](O)C(=O)O 70226 [0,1,0,0,0,0|3,0,0]=4 22 B10R0.92 CS(=N)(=O)CC[C@H](N)C(=O)O 74100 [0,1,0,0,0,0|1,0,1]=3 23 B10R0.92 CS(=O)(=O)CC[C@H](O)C(=O)O 43973 [0,1,0,0,0,0|2,0,1]=4 24 B10R0.92 N[C@@H](CCC(F)(F)F)C(=O)O 96817 [0,1,0,0,0,0|3,0,0]=4 25 B10R0.93 NC(CC(F)C(=O)O)C(=O)O D87862 [0,1,0,0,0,0|3,0,0]=4 26 B10R1.13 C[C@@H]1CC[C@H](C(=O)O)CN1 C90710 [0,0,0,1,0,0|3,0,0]=4 27 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CN1 F18655 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 P10634 [0,0,0,1,0,0|2,0,0]=3 29 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 74997 [0,0,0,1,0,0|3,0,0]=4 30 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 C73109 [0,0,0,1,0,0|3,0,0]=4 31 B10R1.349 CN(C)[C@H]1C[C@@H](C(=O)O)C1 W19428 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.359 CC1(C)CC[C@@H](C(=O)O)N1 AT23798 [0,0,0,1,0,0|1,0,0]=2 33 B10R1.359 CC1(C)CN[C@H](C(=O)O)C1 AT21812 [0,0,0,1,0,0|3,0,0]=4 34 B10R1.359 CC1(C)CN[C@H](C(=O)O)C1 P11128 [0,0,0,1,0,0|3,0,0]=4 35 B10R1.359 CC1(C)OC[C@@H](C(=O)O)O1 60071 [0,0,0,1,0,0|3,0,0]=4 36 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,0,0,0,1,0|3,0,0]=4 37 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,0,0,0,1,0|1,0,0]=2 38 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,0,0,0,1,0|1,0,0]=2 39 B8R0.23 N[C@@H](CC(F)F)C(=O)O F53560 [0,0,0,0,1,0|3,0,0]=4 40 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [0,0,0,0,1,0|3,0,0]=4 41 B8R0.23 [15NH2][C@@H](CC(=O)O)C(=O)O 41415 [0,0,0,0,1,0|3,0,0]=4 42 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10136 [0,0,0,0,0,1|3,0,0]=4 43 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10137 [0,0,0,0,0,1|3,0,0]=4 44 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10301 [0,0,0,0,0,1|3,0,0]=4 45 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O F12352 [0,0,0,0,0,1|3,0,0]=4 46 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O FD10280 [0,0,0,0,0,1|3,0,0]=4 47 B10R0.98 CN(C)CCC[C@H](N)C(=O)O F14408 [0,0,0,0,0,1|1,0,0]=2 48 B7R0.3 CCCC[C@H](N)CO D75114 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.3 CCCC[C@H](N)CO H10583 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.4 CNCCCC(N)=O AB11605 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.5 CNC[C@H](N)C(=O)O 88602 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [2,0,0,0,0,0|0,1,0]=3 54 B7R0.5 NCC[C@H](F)C(=O)O F19724 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.5 NCC[C@H](N)C(=O)O F10323 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.6 CC(C)CC[C@H](C)N C11213 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [2,0,0,0,0,0|1,0,1]=4 58 B9R0.6 CCC[C@H](N)C(O)C(=O)O 81432 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.8 C=CCC[C@H](N)C(=O)OC AT15758 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.13 CCCC[C@@H](CO)C(=O)O 62404 [1,1,0,0,0,0|2,0,0]=4 61 B9R0.13 CCCC[C@H](NC)C(=O)O AT16731 [1,1,0,0,0,0|1,0,0]=3 62 B9R0.13 CCCC[C@H](NC)C(=O)O C15089 [1,1,0,0,0,0|1,0,0]=3 63 B9R0.13 CCCC[C@H](OC)C(=O)O AC6557 [1,1,0,0,0,0|2,0,0]=4 64 B9R0.47 NCCCC[C@H]([15NH2])C(=O)O D98677 [1,1,0,0,0,0|1,0,0]=3 65 B9R0.47 [N-]=[N+]=NCC[C@H](N)C(=O)O C70032 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.51 CCCC[C@](C)(O)C(=O)O D86692 [1,1,0,0,0,0|2,0,0]=4 67 B9R0.51 [2H]C([2H])(CCCC)C(=O)O D97875 [1,1,0,0,0,0|2,0,0]=4 68 B9R0.51 [2H][C@](N)(CCSC)C(=O)O D97873 [1,1,0,0,0,0|0,0,1]=3 69 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52003 [1,1,0,0,0,0|1,0,0]=3 70 B9R0.56 CS(=O)(=O)CCCC(=O)O AT13642 [1,1,0,0,0,0|1,0,1]=4 71 B9R0.56 [2H]C([2H])(C)CCCC(=O)O D98190 [1,1,0,0,0,0|2,0,0]=4 72 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21917 [0,1,0,0,1,0|1,0,0]=3 73 B9R0.11 CC(C)C[C@](C)(O)C(=O)O C15677 [0,1,0,0,1,0|2,0,0]=4 74 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 28116 [0,1,0,0,1,0|1,0,0]=3 75 B9R0.39 CN[C@@H](CC(C)C)C(=O)O AT23631 [0,1,0,0,1,0|1,0,0]=3 76 B11R0.290 COC(=O)[C@@H](N)COC(C)(C)C 96973 [0,2,0,0,0,0|2,0,0]=4 77 B9R1.6 CC(=O)[C@@H]1CCCCN1 F16683 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.6 NC(=O)[C@@H]1CCCCN1 CS3415 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.6 O=C(O)[C@@H]1CCCCS1 90959 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.6 O=C(O)[C@@H]1CCCNN1 50467 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.6 O=C(O)[C@@H]1CSCCN1 77694 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.35 CN1CC[C@H](C(=O)O)C1 P14492 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 AT11433 [1,0,0,1,0,0|1,0,0]=3 84 B9R1.110 N[C@H](C(=O)O)C1CCC1 F51887 [1,0,0,1,0,0|1,0,0]=3 85 B9R1.110 O=C(O)[C@@H](Br)C1CCC1 D79277 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.163 C[C@]1(C(=O)O)CCNC1 D72045 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.163 N[C@@]1(C(=O)O)CCNC1 F19622 [1,0,0,1,0,0|1,0,0]=3 88 B9R1.163 O=C(O)[C@]1(F)CCNC1 P12597 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.163 O=C(O)[C@]1(O)CCNC1 32143 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.163 O=C(O)[C@]1(O)CCOC1 F53622 [1,0,0,1,0,0|1,1,0]=4 91 B9R1.85 O=C(O)CCNC1CC1 AC5323 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.85 O=C(O)COCC1CC1 12497 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.169 CC1(C)C[C@@]1(Br)C(=O)O AT12983 [0,0,0,1,1,0|2,0,0]=4 94 B9R1.169 CC1(C)C[C@@]1(F)C(=O)O AT12982 [0,0,0,1,1,0|2,0,0]=4 95 B9R1.169 CC1(C)C[C@]1(C)C(=O)O AT12979 [0,0,0,1,1,0|2,0,0]=4 96 B11R1.20 CN1CCC(CC(=O)O)CC1 C78395 [0,0,0,1,0,1|2,0,0]=4 97 B11R1.167 CN1CC[C@H](O)[C@@H](C(=O)O)C1 AT24337 [0,0,0,1,0,1|2,0,0]=4 98 B11R1.167 CN1CC[C@H](O)[C@@H](C(=O)O)C1 AT24773 [0,0,0,1,0,1|2,0,0]=4 99 B11R1.167 CN1CC[C@H](O)[C@H](C(=O)O)C1 AT24336 [0,0,0,1,0,1|2,0,0]=4 100 B11R1.730 CC1(C)C[C@@H](C(=O)O)CCO1 65005 [0,0,0,1,0,1|2,0,0]=4 101 B11R1.730 CC1(C)C[C@@H](C(=O)O)CCS1 C93276 [0,0,0,1,0,1|2,0,0]=4 102 B11R1.220 CC1CCC(N)(C(=O)O)CC1 AC8412 [0,1,0,1,0,0|1,0,0]=3 103 B11R1.220 CN1CCC(C)(C(=O)O)CC1 51163 [0,1,0,1,0,0|2,0,0]=4 104 B11R1.220 CN1CCC(N)(C(N)=O)CC1 AB10354 [0,1,0,1,0,0|2,0,0]=4 105 B11R1.22 COC(=O)C1CCC(O)CN1 F30865 [0,1,0,1,0,0|2,0,0]=4 106 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 A11785 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.727 CC1(C)CN[C@H](C(=O)O)CO1 60617 [0,1,0,1,0,0|2,0,0]=4 108 B11R1.727 CC1(C)CN[C@H](C(=O)O)CO1 F12508 [0,1,0,1,0,0|2,0,0]=4 109 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,0,0,0,2,0|1,0,1]=4 110 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,0,0,0,2,0|2,0,0]=4 111 B9R0.4 CCCC[C@H](N)CC(=O)O N14199 [1,0,0,0,0,1|1,0,0]=3 112 B9R0.4 CCCC[C@H](N)CC(=O)O N14200 [1,0,0,0,0,1|1,0,0]=3 113 B11R0.29 CN(C)CCCC[C@H](N)C(=O)O F10776 [0,0,0,0,0,2|1,0,0]=3