0 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50434 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O 42863 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O E70211 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.7 N=C(N)NC[C@H](N)C(=O)O D80187 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O FD21448 [0,0,0,0,0,0|2,0,0]=2 6 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O C72668 [0,0,0,0,0,0|1,0,0]=1 7 B8R0.8 C=CCC[C@H](N)C(=O)O F12088 [1,0,0,0,0,0|1,0,0]=2 8 B8R0.8 C=CCC[C@H](N)C(=O)O F15989 [1,0,0,0,0,0|1,0,0]=2 9 B8R0.8 CCCC[C@H](N)C(N)=O C77276 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.8 CCCC[C@H](O)C(=O)O C11377 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.8 C[Se]CC[C@H](N)C(=O)O F20529 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.9 NC[C@@H](N)CCC(=O)O AT25325 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.28 CC(=O)OCCC(=O)O C77559 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.28 CC(C)=CCCC(=O)O F16793 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.28 NC(=O)CCCC(N)=O F14537 [1,0,0,0,0,0|1,0,0]=2 16 B10R0.13 CC(=O)O[C@H](C)[C@H](N)C(=O)O C73273 [0,1,0,0,0,0|2,0,0]=3 17 B10R0.43 O=C(O)CCC(F)(F)C(=O)O 80765 [0,1,0,0,0,0|2,0,0]=3 18 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O 68604 [0,1,0,0,0,0|0,0,0]=1 19 B10R0.82 COC(=O)CC[C@H](N)C(N)=O W12035 [0,1,0,0,0,0|2,0,0]=3 20 B10R0.92 CC(C)(C)CC[C@H](N)C(=O)O D93747 [0,1,0,0,0,0|2,0,1]=4 21 B10R0.92 N[C@@H](CCS(=O)(=O)O)C(=O)O T72531 [0,1,0,0,0,0|2,0,0]=3 22 B10R1.13 CC1=CC[C@@H](C(=O)O)CC1 71380 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.13 CC1CCC(C(=O)O)CN1 50062 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.13 CC1CCC(C(=O)O)CN1 AT20796 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.13 NC(=O)C1CCC(=O)CC1 S11473 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.13 O=C(O)C1CCC(O)CN1 F30864 [0,0,0,1,0,0|1,0,2]=4 27 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 86182 [0,0,0,1,0,0|1,0,2]=4 28 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 P14578 [0,0,0,1,0,0|1,0,2]=4 29 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 P15745 [0,0,0,1,0,0|1,0,2]=4 30 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 66144 [0,0,0,1,0,0|1,0,0]=2 31 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 O11485 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.349 O=C(O)C1CC(C(=O)O)C1 P11844 [0,0,0,1,0,0|2,0,0]=3 33 B10R1.359 O=C(O)[C@@H]1CCS(=O)(=O)N1 60300 [0,0,0,1,0,0|2,0,0]=3 34 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 P19052 [0,0,0,1,0,0|1,0,0]=2 35 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 P21045 [0,0,0,1,0,0|1,0,0]=2 36 B8R0.23 C=C(C)C[C@H](N)C(=O)O FD21883 [0,0,0,0,1,0|2,0,0]=3 37 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,0,0,0,1,0|3,0,0]=4 38 B8R0.23 CC(C)C[C@H]([15NH2])C(=O)O 41453 [0,0,0,0,1,0|2,0,1]=4 39 B8R0.23 CN(C)C[C@H](N)C(=O)O F19964 [0,0,0,0,1,0|3,0,0]=4 40 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,0,0,0,1,0|2,0,0]=3 41 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] A11573 [0,0,0,0,1,0|2,0,1]=4 42 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 51910 [0,0,0,0,0,1|1,0,0]=2 43 B7R0.4 CNCCCC(N)=O 21232 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.4 COCCCC(=O)O 78063 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.4 NCCNCC(=O)O FD21628 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [2,0,0,0,0,0|0,0,2]=4 47 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [2,0,0,0,0,0|0,0,2]=4 48 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [2,0,0,0,0,0|0,0,1]=3 49 B7R0.5 CCC[C@H](O)C(=O)O 77792 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.5 CNC[C@H](N)C(=O)O N10392 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.5 NCC[C@H](F)C(=O)O D71941 [2,0,0,0,0,0|1,0,0]=3 54 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [2,0,0,0,0,0|0,0,0]=2 55 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [2,0,0,0,0,0|0,1,0]=3 56 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [2,0,0,0,0,0|0,1,0]=3 57 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [2,0,0,0,0,0|2,0,0]=4 58 B9R0.47 C#CCSC[C@H](N)C(=O)O 30409 [1,1,0,0,0,0|1,0,1]=4 59 B9R0.47 C=CCCC[C@H](N)C(=O)O F15996 [1,1,0,0,0,0|1,0,0]=3 60 B9R0.47 CCCCC[C@H](N)C(=O)O C10639 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.47 CCCCC[C@H](N)C(=O)O C75217 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.47 CCSCC[C@H](N)C(=O)O A12005 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.47 NCCCC[C@H](N)C(=O)O F10821 [1,1,0,0,0,0|0,0,1]=3 64 B9R0.47 NCCSC[C@H](N)C(=O)O FD21310 [1,1,0,0,0,0|0,0,1]=3 65 B9R0.47 N[C@@H](CSCCO)C(=O)O AB10207 [1,1,0,0,0,0|0,0,2]=4 66 B9R0.51 C=CCCC(C)(C)C(=O)O AC8558 [1,1,0,0,0,0|2,0,0]=4 67 B9R0.51 C[C@](N)(CCCN)C(=O)O F11646 [1,1,0,0,0,0|0,0,1]=3 68 B9R0.1 CN(CCCC(=O)O)N=O D93527 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.1 O=C(O)CCNC(=O)CCl W18663 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [1,1,0,0,0,0|1,0,0]=3 71 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [1,1,0,0,0,0|1,0,0]=3 72 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [1,1,0,0,0,0|1,0,0]=3 73 B9R0.53 O=C(O)CS(=O)CC(=O)O 20681 [1,1,0,0,0,0|2,0,0]=4 74 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,1,0,0,1,0|1,0,0]=3 75 B11R0.318 N[C@@H](CCCP(=O)(O)O)C(=O)O D92988 [0,1,0,0,0,1|2,0,0]=4 76 B11R0.120 COC(=O)CC[C@H](Br)C(=O)OC W10902 [0,2,0,0,0,0|2,0,0]=4 77 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 D96519 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [1,0,0,1,0,0|1,0,0]=3 79 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 72571 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 D87633 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 P13660 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 P16415 [1,0,0,1,0,0|1,0,1]=4 83 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [1,0,0,1,0,0|0,0,1]=3 84 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [1,0,0,1,0,0|2,0,0]=4 85 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 W16754 [1,0,0,1,0,0|1,0,0]=3 87 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [1,0,0,1,0,0|1,0,0]=3 88 B9R1.69 C[C@H]1CCC(=O)NC1=O W17200 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.69 N[C@H]1CCC(=O)NC1=O AT11186 [1,0,0,1,0,0|1,0,0]=3 90 B9R1.95 NCC1CC(C(=O)O)C1 86804 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.110 N[C@H](C(=O)O)C1CCC1 67397 [1,0,0,1,0,0|1,0,1]=4 92 B9R1.110 N[C@H](C(=O)O)C1CCC1 67404 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.110 N[C@H](C(=O)O)C1COC1 59698 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.110 N[C@H](C(=O)O)C1COC1 CS3552 [1,0,0,1,0,0|2,0,0]=4 95 B9R1.112 N[C@@H](CC1CC1)C(=O)O 51303 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.112 N[C@@H](CC1CC1)C(=O)O 67427 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.163 N[C@@]1(C(=O)O)CCNC1 F19621 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.163 N[C@@]1(C(=O)O)CCOC1 53168 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.163 N[C@@]1(C(=O)O)CCOC1 77577 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.163 N[C@@]1(C(=O)O)CCOC1 77578 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.163 N[C@@]1(C(=O)O)CCSC1 20638 [1,0,0,1,0,0|2,0,0]=4 102 B9R1.1 O=C1CC[C@H](CO)CN1 C72773 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.1 O=CC1CCC(=O)CC1 C77323 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.53 NC1CC(CC(=O)O)C1 38856 [1,0,0,1,0,0|1,0,1]=4 105 B9R1.53 N[C@H]1C[C@@H](CC(=O)O)C1 38857 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.53 N[C@H]1C[C@H](CC(=O)O)C1 38858 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.53 O=C(O)CC1CC(=O)C1 P14795 [1,0,0,1,0,0|1,0,0]=3 108 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [1,0,0,1,0,0|0,0,0]=2 109 B9R1.161 O=C(O)C1OC1C(=O)O D94020 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [1,0,0,1,0,0|1,0,0]=3 111 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [1,0,0,1,0,0|1,0,0]=3 112 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [1,0,0,1,0,0|1,0,0]=3 113 B9R1.152 CC1(C(=O)O)CC(=O)C1 38840 [0,0,0,1,1,0|2,0,0]=4 114 B11R1.20 O=C(O)CC1CCC(=O)CC1 AB7696 [0,0,0,1,0,1|2,0,0]=4 115 B11R1.175 O=C(O)[C@@H]1CC[C@H](C(=O)O)O1 P13227 [0,0,0,1,0,1|2,0,0]=4 116 B11R1.175 O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 C12284 [0,0,0,1,0,1|2,0,0]=4 117 B11R1.565 O=C1CCC[C@H](C(=O)O)CC1 64810 [0,0,0,1,0,1|2,0,0]=4 118 B11R1.22 COC(=O)[C@@H]1CNC(=O)CN1 C71631 [0,1,0,1,0,0|2,0,0]=4 119 B11R1.853 COC(=O)C1CC(C(=O)O)C1 33467 [0,1,0,1,0,0|2,0,0]=4 120 B11R1.853 COC(=O)[C@H]1C[C@@H](C(=O)O)C1 P11056 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.853 COC(=O)[C@H]1C[C@H](C(=O)O)C1 P13145 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.885 COC(=O)[C@@]1(C)CCC(=O)C1 P18600 [0,1,0,1,0,0|2,0,0]=4 123 B7R0.2 N[C@H](CO)CC(=O)O D95019 [1,0,0,0,1,0|1,0,1]=4 124 B7R0.2 N[C@H](CO)CC(=O)O F14029 [1,0,0,0,1,0|1,0,1]=4 125 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,0,0,0,2,0|2,0,0]=4 126 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,0,0,0,2,0|2,0,0]=4 127 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,0,0,0,2,0|2,0,0]=4 128 B9R0.4 CSCC[C@H](N)CC(=O)O F12355 [1,0,0,0,0,1|2,0,0]=4 129 B9R0.4 CSCC[C@H](N)CC(=O)O FD10029 [1,0,0,0,0,1|2,0,0]=4 130 B9R0.4 CSCC[C@H](N)CC(=O)O FD10030 [1,0,0,0,0,1|2,0,0]=4 131 B9R0.55 CC(=O)CCCOC(C)=O D74850 [1,0,0,0,0,1|2,0,0]=4 132 B9R0.55 O=C(O)\C=C\CCC(=O)O S11920 [1,0,0,0,0,1|1,0,1]=4 133 B11R0.29 CC(=O)NCCC[C@H](N)C(=O)O 98373 [0,0,0,0,0,2|1,0,0]=3 134 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O FD21295 [0,0,0,0,0,2|1,0,0]=3 135 B11R0.29 N=C(N)NOCC[C@H](N)C(=O)O C15354 [0,0,0,0,0,2|1,0,0]=3 136 B11R0.29 N[C@@H](CSCCC(=O)O)C(=O)O D95423 [0,0,0,0,0,2|1,0,0]=3