0 B9R1.35 C1C(CNC1C(=O)O)O CHEBI:20392 [0,0,0,0,0,0|2,0,2]=4 1 B9R1.35 C1C(N=C(S1)N)C(=O)O CHEBI:64777 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.35 C1C(NCC1=O)C(=O)O CHEBI:37011 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.35 C1C(NCC1=O)C(=O)[O-] CHEBI:58670 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.35 C1C([NH+]=C(S1)N)C(=O)[O-] CHEBI:64779 [0,0,0,0,0,0|2,0,2]=4 5 B9R1.35 C1C([NH2+]CC1=O)C(=O)[O-] CHEBI:77656 [0,0,0,0,0,0|2,0,1]=3 6 B9R1.35 C1CC(=O)CC1C(=O)O CHEBI:71213 [0,0,0,0,0,0|1,0,0]=1 7 B9R1.35 C1CC(=O)CC1C(=O)[O-] CHEBI:71191 [0,0,0,0,0,0|1,0,1]=2 8 B9R1.35 C1CC(=O)NC1C(=O)O CHEBI:16010 [0,0,0,0,0,0|0,0,0]=0 9 B9R1.35 C1CC(=O)NC1C(=O)[O-] CHEBI:57606 [0,0,0,0,0,0|0,0,1]=1 10 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O CHEBI:18183 [0,0,0,0,0,0|0,0,0]=0 11 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] CHEBI:58402 [0,0,0,0,0,0|0,0,1]=1 12 B9R1.35 C1CC(=O)N[C@H]1C(=O)O CHEBI:16924 [0,0,0,0,0,0|0,0,0]=0 13 B9R1.35 C1CC(=O)N[C@H]1C(=O)[O-] CHEBI:57948 [0,0,0,0,0,0|0,0,1]=1 14 B9R1.35 C1CC(=O)OC1C(=O)O CHEBI:74524 [0,0,0,0,0,0|1,0,0]=1 15 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O CHEBI:73677 [0,0,0,0,0,0|1,0,0]=1 16 B9R1.35 C1CC(=O)O[C@@H]1C(=O)[O-] CHEBI:73673 [0,0,0,0,0,0|1,0,1]=2 17 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O CHEBI:28397 [0,0,0,0,0,0|2,0,2]=4 18 B9R1.35 C1[C@@H](N=C(S1)N)C(=O)O CHEBI:64774 [0,0,0,0,0,0|2,0,1]=3 19 B9R1.35 C1[C@@H]([NH+]=C(S1)N)C(=O)[O-] CHEBI:64778 [0,0,0,0,0,0|2,0,2]=4 20 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O CHEBI:18095 [0,0,0,0,0,0|2,0,2]=4 21 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O CHEBI:16231 [0,0,0,0,0,0|2,0,2]=4 22 B9R1.35 C1[C@H](N=C(S1)N)C(=O)O CHEBI:64773 [0,0,0,0,0,0|2,0,1]=3 23 B9R1.35 C1[C@H](NCC1=O)C(=O)O CHEBI:16821 [0,0,0,0,0,0|2,0,0]=2 24 B9R1.35 C1[C@H](NCC1O)C(=O)O CHEBI:18240 [0,0,0,0,0,0|2,0,2]=4 25 B9R1.35 C1[C@H]([NH+]=C(S1)N)C(=O)[O-] CHEBI:64780 [0,0,0,0,0,0|2,0,2]=4 26 B9R1.35 C1[C@H]([NH2+]CC1=O)C(=O)[O-] CHEBI:84813 [0,0,0,0,0,0|2,0,1]=3 27 B9R1.35 CC(C1CC(=O)OC1)O CHEBI:87296 [0,0,0,0,0,0|3,0,1]=4 28 B9R1.35 Cc1cnc([nH]1)C(=O)O CHEBI:74745 [0,0,0,0,0,0|2,0,2]=4 29 B9R1.35 c1cc([nH]c1C(=O)O)O CHEBI:62212 [0,0,0,0,0,0|0,0,4]=4 30 B8R1.1 C1CC(=O)CC1C#N CHEBI:71188 [1,0,0,0,0,0|2,0,1]=4 31 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,0,0,0|2,0,1]=4 32 B8R1.7 C1C(CSS1)C(=O)O CHEBI:18091 [1,0,0,0,0,0|3,0,0]=4 33 B8R1.7 C1C(NCS1)C(=O)O CHEBI:64564 [1,0,0,0,0,0|1,0,1]=3 34 B8R1.7 C1CC(=NC1)C(=O)O CHEBI:36761 [1,0,0,0,0,0|0,0,3]=4 35 B8R1.7 C1CC(N=C1)C(=O)O CHEBI:1372 [1,0,0,0,0,0|0,0,1]=2 36 B8R1.7 C1CC(N=C1)C(=O)[O-] CHEBI:15893 [1,0,0,0,0,0|0,0,2]=3 37 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [1,0,0,0,0,0|0,0,1]=2 38 B8R1.7 C1CC(NC1)C(=O)[O-] CHEBI:32871 [1,0,0,0,0,0|0,0,2]=3 39 B8R1.7 C1CC([NH2+]C1)C(=O)O CHEBI:32872 [1,0,0,0,0,0|0,0,2]=3 40 B8R1.7 C1C[C@@H](N=C1)C(=O)O CHEBI:36750 [1,0,0,0,0,0|0,0,1]=2 41 B8R1.7 C1C[C@@H](N=C1)C(=O)[O-] CHEBI:58667 [1,0,0,0,0,0|0,0,2]=3 42 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [1,0,0,0,0,0|0,0,1]=2 43 B8R1.7 C1C[C@@H](NC1)C(=O)[O-] CHEBI:32867 [1,0,0,0,0,0|0,0,2]=3 44 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)O CHEBI:32868 [1,0,0,0,0,0|0,0,2]=3 45 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)[O-] CHEBI:57726 [1,0,0,0,0,0|0,0,3]=4 46 B8R1.7 C1C[C@H](N=C1)C(=O)O CHEBI:371 [1,0,0,0,0,0|0,0,1]=2 47 B8R1.7 C1C[C@H](N=C1)C(=O)[O-] CHEBI:17388 [1,0,0,0,0,0|0,0,2]=3 48 B8R1.7 C1C[C@H](NC1)C(=O)N CHEBI:21374 [1,0,0,0,0,0|1,0,1]=3 49 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [1,0,0,0,0,0|0,0,1]=2 50 B8R1.7 C1C[C@H](NC1)C(=O)[O-] CHEBI:32862 [1,0,0,0,0,0|0,0,2]=3 51 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)N CHEBI:58495 [1,0,0,0,0,0|1,0,2]=4 52 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)O CHEBI:32864 [1,0,0,0,0,0|0,0,2]=3 53 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)[O-] CHEBI:60039 [1,0,0,0,0,0|0,0,3]=4 54 B8R1.7 C1[C@@H](NCS1)C(=O)O CHEBI:64562 [1,0,0,0,0,0|1,0,1]=3 55 B8R1.7 C1[C@H](NCS1)C(=O)O CHEBI:45171 [1,0,0,0,0,0|1,0,1]=3 56 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [1,0,0,0,0,0|0,0,3]=4 57 B10R1.59 C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N CHEBI:46486 [0,1,0,0,0,0|1,0,1]=3 58 B10R1.359 CC1(N[C@@H](CS1)C(=O)O)C CHEBI:39764 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.8 C(CC(=O)C(=O)O)C=O CHEBI:17415 [0,0,1,0,0,0|1,0,1]=3 60 B8R0.8 C(CC(=O)C(=O)[O-])C=O CHEBI:58136 [0,0,1,0,0,0|1,0,2]=4 61 B8R0.8 C(CC(C(=O)O)N)C#N CHEBI:27578 [0,0,1,0,0,0|1,0,1]=3 62 B8R0.8 C(CC(C(=O)O)N)CN CHEBI:18257 [0,0,1,0,0,0|1,0,1]=3 63 B8R0.8 C(CC(C(=O)O)[NH3+])C[NH3+] CHEBI:46913 [0,0,1,0,0,0|1,0,2]=4 64 B8R0.8 C(CC(C(=O)[O-])N)CN CHEBI:32964 [0,0,1,0,0,0|1,0,2]=4 65 B8R0.8 C(C[C@@H](C(=O)O)N)C=O CHEBI:17232 [0,0,1,0,0,0|0,0,0]=1 66 B8R0.8 C(C[C@@H](C(=O)O)N)CN CHEBI:15729 [0,0,1,0,0,0|1,0,1]=3 67 B8R0.8 C(C[C@@H](C(=O)O)[NH3+])C[NH3+] CHEBI:44667 [0,0,1,0,0,0|1,0,2]=4 68 B8R0.8 C(C[C@@H](C(=O)[O-])N)CN CHEBI:46914 [0,0,1,0,0,0|1,0,2]=4 69 B8R0.8 C(C[C@@H](C(=O)[O-])[NH3+])C=O CHEBI:58066 [0,0,1,0,0,0|0,0,2]=3 70 B8R0.8 C(C[C@H](C(=O)O)N)CN CHEBI:16176 [0,0,1,0,0,0|1,0,1]=3 71 B8R0.8 CCCCC(C(=O)O)N CHEBI:36405 [0,0,1,0,0,0|1,0,1]=3 72 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [0,0,1,0,0,0|2,0,1]=4 73 B8R0.8 CCCC[C@@H](C(=O)O)N CHEBI:18347 [0,0,1,0,0,0|1,0,1]=3 74 B8R0.8 CCCC[C@@H](C(=O)[O-])N CHEBI:21203 [0,0,1,0,0,0|1,0,2]=4 75 B8R0.8 CCCC[C@H](C(=O)O)N CHEBI:42101 [0,0,1,0,0,0|1,0,1]=3 76 B8R0.8 CSCCC(C(=O)O)N CHEBI:16811 [0,0,1,0,0,0|2,0,0]=3 77 B8R0.8 CSCCC(C(=O)O)[NH3+] CHEBI:32646 [0,0,1,0,0,0|2,0,1]=4 78 B8R0.8 CSCCC(C(=O)[O-])N CHEBI:32644 [0,0,1,0,0,0|2,0,1]=4 79 B8R0.8 CSCC[C@@H](C(=O)N)N CHEBI:21362 [0,0,1,0,0,0|3,0,0]=4 80 B8R0.8 CSCC[C@@H](C(=O)O)N CHEBI:16643 [0,0,1,0,0,0|2,0,0]=3 81 B8R0.8 CSCC[C@@H](C(=O)O)[NH3+] CHEBI:32632 [0,0,1,0,0,0|2,0,1]=4 82 B8R0.8 CSCC[C@@H](C(=O)[O-])N CHEBI:32631 [0,0,1,0,0,0|2,0,1]=4 83 B8R0.8 CSCC[C@H](C(=O)O)N CHEBI:16867 [0,0,1,0,0,0|2,0,0]=3 84 B8R0.8 CSCC[C@H](C(=O)O)[NH3+] CHEBI:32638 [0,0,1,0,0,0|2,0,1]=4 85 B8R0.8 CSCC[C@H](C(=O)[O-])N CHEBI:32637 [0,0,1,0,0,0|2,0,1]=4 86 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [0,0,1,0,0,0|2,0,1]=4 87 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [0,0,1,0,0,0|2,0,1]=4 88 B8R0.8 C[Se]CCC(C(=O)O)N CHEBI:27585 [0,0,1,0,0,0|2,0,0]=3 89 B8R0.8 C[Se]CC[C@@H](C(=O)O)N CHEBI:30021 [0,0,1,0,0,0|2,0,0]=3 90 B8R0.8 C[Se]CC[C@H](C(=O)O)N CHEBI:30022 [0,0,1,0,0,0|2,0,0]=3 91 B8R0.9 C(C(=O)NCC(=O)O)N CHEBI:17201 [0,0,1,0,0,0|1,0,0]=2 92 B8R0.9 C(C(=O)NCC(=O)[O-])[NH3+] CHEBI:356445 [0,0,1,0,0,0|1,0,1]=3 93 B8R0.9 C(CC(=O)O)C(=O)C=O CHEBI:17204 [0,0,1,0,0,0|2,0,1]=4 94 B8R0.9 C(CC(=O)O)C(=O)CN CHEBI:132969 [0,0,1,0,0,0|2,0,0]=3 95 B8R0.9 C(CC(=O)O)C(=O)CN CHEBI:17549 [0,0,1,0,0,0|2,0,0]=3 96 B8R0.9 C(CC(=O)O)C(=O)C[NH3+] CHEBI:132970 [0,0,1,0,0,0|2,0,0]=3 97 B8R0.9 C(CC(=O)[O-])C(=O)CN CHEBI:12109 [0,0,1,0,0,0|2,0,1]=4 98 B8R0.9 C(CC(=O)[O-])C(=O)C[NH3+] CHEBI:356416 [0,0,1,0,0,0|2,0,1]=4 99 B8R0.9 CCC(=O)NCC(=O)O CHEBI:89836 [0,0,1,0,0,0|0,0,0]=1 100 B8R0.9 CCC(=O)NCC(=O)[O-] CHEBI:132936 [0,0,1,0,0,0|0,0,1]=2 101 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [0,0,1,0,0,0|2,0,0]=3 102 B8R0.15 C(C=O)C(CO)C(=O)O CHEBI:17413 [0,0,1,0,0,0|2,0,0]=3 103 B8R0.15 C(C=O)C(CO)C(=O)[O-] CHEBI:58135 [0,0,1,0,0,0|2,0,1]=4 104 B8R0.23 C(=O)(C(=O)O)NC(=O)N CHEBI:16582 [0,0,1,0,0,0|2,0,1]=4 105 B8R0.23 C(C(=O)O)(N)NC(=O)N CHEBI:16282 [0,0,1,0,0,0|2,0,0]=3 106 B8R0.23 C(C(=O)O)(NC(=O)N)O CHEBI:49050 [0,0,1,0,0,0|2,0,0]=3 107 B8R0.23 C(C(=O)[O-])([NH3+])NC(=O)N CHEBI:57714 [0,0,1,0,0,0|2,0,1]=4 108 B8R0.23 C(C(C(=O)O)Br)C(=O)O CHEBI:73712 [0,0,1,0,0,0|3,0,0]=4 109 B8R0.23 C(C(C(=O)O)Cl)C(=O)O CHEBI:90244 [0,0,1,0,0,0|3,0,0]=4 110 B8R0.23 C(C(C(=O)O)N)C(=O)N CHEBI:22653 [0,0,1,0,0,0|3,0,0]=4 111 B8R0.23 C(C(C(=O)O)N)C(=O)O CHEBI:22660 [0,0,1,0,0,0|3,0,0]=4 112 B8R0.23 C(C(C(=O)O)O)C(=O)O CHEBI:6650 [0,0,1,0,0,0|3,0,0]=4 113 B8R0.23 C(C(C(=O)O)S)C(=O)O CHEBI:38705 [0,0,1,0,0,0|3,0,0]=4 114 B8R0.23 C(C(C(=O)O)S)C(=O)[O-] CHEBI:38707 [0,0,1,0,0,0|3,0,0]=4 115 B8R0.23 C(C(C(=O)O)[NH3+])C(=O)N CHEBI:32661 [0,0,1,0,0,0|3,0,0]=4 116 B8R0.23 C(C(C(=O)O)[S-])C(=O)O CHEBI:38709 [0,0,1,0,0,0|3,0,0]=4 117 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N CHEBI:17196 [0,0,1,0,0,0|3,0,0]=4 118 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O CHEBI:17053 [0,0,1,0,0,0|3,0,0]=4 119 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O CHEBI:30797 [0,0,1,0,0,0|3,0,0]=4 120 B8R0.23 C([C@@H](C(=O)O)S)C(=O)O CHEBI:38720 [0,0,1,0,0,0|3,0,0]=4 121 B8R0.23 C([C@@H](C(=O)O)[NH3+])C(=O)N CHEBI:32651 [0,0,1,0,0,0|3,0,0]=4 122 B8R0.23 C([C@H](C(=O)O)N)C(=O)N CHEBI:28159 [0,0,1,0,0,0|3,0,0]=4 123 B8R0.23 C([C@H](C(=O)O)N)C(=O)O CHEBI:17364 [0,0,1,0,0,0|3,0,0]=4 124 B8R0.23 C([C@H](C(=O)O)O)C(=O)O CHEBI:30796 [0,0,1,0,0,0|3,0,0]=4 125 B8R0.23 C([C@H](C(=O)O)S)C(=O)O CHEBI:38719 [0,0,1,0,0,0|3,0,0]=4 126 B8R0.23 C([C@H](C(=O)O)[NH3+])C(=O)N CHEBI:32657 [0,0,1,0,0,0|3,0,0]=4 127 B8R0.23 CC(=O)CC(=O)C(=O)O CHEBI:2424 [0,0,1,0,0,0|2,0,1]=4 128 B8R0.23 CC(=O)CC(C(=O)O)N CHEBI:15914 [0,0,1,0,0,0|2,0,0]=3 129 B8R0.23 CC(=O)CC(C(=O)[O-])[NH3+] CHEBI:57563 [0,0,1,0,0,0|2,0,1]=4 130 B8R0.23 CC(CC(=O)O)C(=O)O CHEBI:91315 [0,0,1,0,0,0|2,0,0]=3 131 B8R0.23 C[C@@H](C(=O)O)NC(=O)C CHEBI:40992 [0,0,1,0,0,0|0,0,0]=1 132 B8R0.23 C[C@@H](C(=O)[O-])NC(=O)C CHEBI:133520 [0,0,1,0,0,0|0,0,1]=2 133 B8R0.23 C[C@@H](CC(=O)O)C(=O)O CHEBI:91316 [0,0,1,0,0,0|2,0,0]=3 134 B8R0.23 C[C@H](CC(=O)O)C(=O)O CHEBI:91317 [0,0,1,0,0,0|2,0,0]=3 135 B8R0.23 C\C(=C/C(=O)O)\C(=O)O CHEBI:16600 [0,0,1,0,0,0|2,0,1]=4 136 B8R0.23 C\C(=C\C(=O)O)\C(=O)O CHEBI:17626 [0,0,1,0,0,0|2,0,1]=4 137 B8R0.23 [*][C@@H](C(=O)O)NC(=O)N CHEBI:51353 [0,0,1,0,0,0|2,0,0]=3 138 B8R0.23 [*][C@@H](C(=O)[O-])NC(=O)[*] CHEBI:59874 [0,0,1,0,0,0|2,0,1]=4 139 B8R0.23 [*][C@H](C(=O)O)NC(=O)[*] CHEBI:15778 [0,0,1,0,0,0|2,0,0]=3 140 B8R0.23 [*][C@H](C(=O)[O-])NC(=O)[*] CHEBI:59876 [0,0,1,0,0,0|2,0,1]=4 141 B8R0.23 [C@@H](C(=O)O)(NC(=O)N)O CHEBI:28785 [0,0,1,0,0,0|2,0,0]=3 142 B8R0.23 [C@H](C(=O)O)(N)NC(=O)N CHEBI:59945 [0,0,1,0,0,0|2,0,0]=3 143 B8R0.23 [C@H](C(=O)O)(NC(=O)N)O CHEBI:15412 [0,0,1,0,0,0|2,0,0]=3 144 B8R0.23 [C@H](C(=O)[O-])(NC(=O)N)O CHEBI:57296 [0,0,1,0,0,0|2,0,1]=4 145 B8R0.23 [C@H](C(=O)[O-])([NH3+])NC(=O)N CHEBI:59947 [0,0,1,0,0,0|2,0,1]=4 146 B8R0.28 C(=C/NC(=O)N)/C(=O)O CHEBI:59890 [0,0,1,0,0,0|1,0,2]=4 147 B8R0.28 C(C(=O)O)NCC(=O)O CHEBI:24786 [0,0,1,0,0,0|2,0,0]=3 148 B8R0.28 C(C(=O)O)SCC(=O)O CHEBI:35012 [0,0,1,0,0,0|2,0,0]=3 149 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] CHEBI:24785 [0,0,1,0,0,0|2,0,1]=4 150 B8R0.28 C(C(=O)[O-])[NH2+]CC(=O)[O-] CHEBI:62745 [0,0,1,0,0,0|2,0,1]=4 151 B8R0.28 C(CC(=O)N)CC(=O)O CHEBI:24326 [0,0,1,0,0,0|0,0,0]=1 152 B8R0.28 C(CC(=O)N)CC(=O)[O-] CHEBI:35908 [0,0,1,0,0,0|0,0,1]=2 153 B8R0.28 C(CC(=O)O)CC(=O)O CHEBI:17859 [0,0,1,0,0,0|1,0,0]=2 154 B8R0.28 C(CC(=O)O)CC(=O)[O-] CHEBI:35907 [0,0,1,0,0,0|1,0,0]=2 155 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] CHEBI:30921 [0,0,1,0,0,0|1,0,1]=3 156 B8R0.28 C(CNC(=N)N)C(=O)O CHEBI:15968 [0,0,1,0,0,0|2,0,0]=3 157 B8R0.28 C(CNC(=O)N)C(=O)O CHEBI:18261 [0,0,1,0,0,0|1,0,0]=2 158 B8R0.28 C(CNC(=O)N)C(=O)[O-] CHEBI:11892 [0,0,1,0,0,0|1,0,1]=3 159 B8R0.28 C(CNC(=O)O)C(=O)O CHEBI:21694 [0,0,1,0,0,0|2,0,0]=3 160 B8R0.28 C(CNC(=[NH2+])N)C(=O)[O-] CHEBI:57593 [0,0,1,0,0,0|2,0,1]=4 161 B8R0.28 C(CS(=O)O)NC(=N)N CHEBI:16209 [0,0,1,0,0,0|3,0,0]=4 162 B8R0.28 C(NC(=O)N)NC(=O)N CHEBI:10790 [0,0,1,0,0,0|3,0,0]=4 163 B8R0.28 C(NC(=O)N)NC(=O)O CHEBI:15569 [0,0,1,0,0,0|2,0,0]=3 164 B8R0.28 C(NC(=O)N)NC(=O)[O-] CHEBI:57415 [0,0,1,0,0,0|2,0,1]=4 165 B8R0.28 C(\C=C/C(=O)O)C(=O)O CHEBI:50429 [0,0,1,0,0,0|1,0,2]=4 166 B8R0.28 C(\C=C\C(=O)O)C(=O)O CHEBI:15670 [0,0,1,0,0,0|1,0,2]=4 167 B8R0.28 C(\C=C\C(=O)O)C(=O)O CHEBI:24309 [0,0,1,0,0,0|1,0,2]=4 168 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [0,0,1,0,0,0|1,0,0]=2 169 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [0,0,1,0,0,0|1,0,1]=3 170 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [0,0,1,0,0,0|3,0,0]=4 171 B8R0.28 CC(=O)NCCC(=O)O CHEBI:16682 [0,0,1,0,0,0|2,0,0]=3 172 B8R0.28 CC(=O)NCCC(=O)[O-] CHEBI:57857 [0,0,1,0,0,0|2,0,1]=4 173 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [0,0,1,0,0,0|1,0,2]=4 174 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [0,0,1,0,0,0|2,0,1]=4 175 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [0,0,1,0,0,0|1,0,2]=4 176 B10R1.13 C1CC(=O)CCC1C(=O)O CHEBI:1921 [0,0,0,0,0,1|1,0,0]=2 177 B10R1.13 C1CC(=O)CCC1C(=O)[O-] CHEBI:15777 [0,0,0,0,0,1|1,0,1]=3 178 B10R1.13 C1CC(=O)NC=C1C(=O)O CHEBI:16453 [0,0,0,0,0,1|0,0,1]=2 179 B10R1.13 C1CC(=O)NC=C1C(=O)[O-] CHEBI:57777 [0,0,0,0,0,1|0,0,2]=3 180 B10R1.13 C1CC(NCC1O)C(=O)O CHEBI:74048 [0,0,0,0,0,1|0,0,2]=3 181 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)O CHEBI:16817 [0,0,0,0,0,1|1,0,2]=4 182 B10R1.54 C1=CC(=O)OC1CC(=O)O CHEBI:18080 [0,0,0,0,0,1|1,0,2]=4 183 B10R1.54 C1=CC(=O)O[C@@H]1CC(=O)O CHEBI:48069 [0,0,0,0,0,1|1,0,2]=4 184 B10R1.54 C1=CC(=O)O[C@H]1CC(=O)O CHEBI:48068 [0,0,0,0,0,1|1,0,2]=4 185 B10R1.54 C1C=C(OC1=O)CC(=O)O CHEBI:18267 [0,0,0,0,0,1|1,0,2]=4 186 B10R1.113 C1CC(NC(=O)C1)C(=O)O CHEBI:87998 [0,0,0,0,0,1|0,0,0]=1 187 B10R1.113 C1CC(NC(=O)C1)C(=O)[O-] CHEBI:133178 [0,0,0,0,0,1|0,0,1]=2 188 B10R1.113 CC1=N[C@@H](CCN1)C(=O)O CHEBI:27592 [0,0,0,0,0,1|1,0,1]=3 189 B10R1.113 CC1=N[C@@H](CCN1)C(=O)[O-] CHEBI:63475 [0,0,0,0,0,1|1,0,2]=4 190 B10R1.113 CC1=[NH+][C@@H](CCN1)C(=O)[O-] CHEBI:58515 [0,0,0,0,0,1|1,0,2]=4 191 B7R0.3 CCC(=O)\C=C\C=O CHEBI:76721 [1,0,1,0,0,0|1,0,1]=4 192 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [1,0,1,0,0,0|1,0,1]=4 193 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [1,0,1,0,0,0|0,0,0]=2 194 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [1,0,1,0,0,0|0,0,1]=3 195 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,0,1,0,0,0|1,0,1]=4 196 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [1,0,1,0,0,0|1,0,1]=4 197 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,0,1,0,0,0|0,0,1]=3 198 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [1,0,1,0,0,0|0,0,2]=4 199 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,1,0,0,0|0,0,2]=4 200 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,0,1,0,0,0|1,0,1]=4 201 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [1,0,1,0,0,0|1,0,1]=4 202 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,0,1,0,0,0|2,0,0]=4 203 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,1,0,0,0|1,0,1]=4 204 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [1,0,1,0,0,0|1,0,0]=3 205 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,1,0,0,0|2,0,0]=4 206 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [1,0,1,0,0,0|1,0,0]=3 207 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [1,0,1,0,0,0|1,0,0]=3 208 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,0,1,0,0,0|2,0,0]=4 209 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,0,1,0,0,0|1,0,1]=4 210 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,0,1,0,0,0|1,0,1]=4 211 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,0,1,0,0,0|1,0,1]=4 212 B7R0.5 C(C#N)C(C(=O)O)N CHEBI:132546 [1,0,1,0,0,0|1,0,1]=4 213 B7R0.5 C(C#N)[C@@H](C(=O)O)N CHEBI:16934 [1,0,1,0,0,0|1,0,1]=4 214 B7R0.5 C(C=O)[C@@H](C(=O)O)N CHEBI:18051 [1,0,1,0,0,0|0,0,0]=2 215 B7R0.5 C(C=O)[C@@H](C(=O)[O-])N CHEBI:13086 [1,0,1,0,0,0|0,0,1]=3 216 B7R0.5 C(C=O)[C@@H](C(=O)[O-])[NH3+] CHEBI:537519 [1,0,1,0,0,0|0,0,2]=4 217 B7R0.5 C(CN)C(C(=O)O)N CHEBI:64307 [1,0,1,0,0,0|1,0,0]=3 218 B7R0.5 C(CN)[C@@H](C(=O)O)N CHEBI:48950 [1,0,1,0,0,0|1,0,0]=3 219 B7R0.5 C(CN)[C@@H](C(=O)[O-])N CHEBI:16028 [1,0,1,0,0,0|1,0,1]=4 220 B7R0.5 C(CO)C(C(=O)O)N CHEBI:30653 [1,0,1,0,0,0|0,0,1]=3 221 B7R0.5 C(CO)C(C(=O)O)O CHEBI:86348 [1,0,1,0,0,0|1,0,1]=4 222 B7R0.5 C(CO)C(C(=O)[O-])N CHEBI:62980 [1,0,1,0,0,0|0,0,2]=4 223 B7R0.5 C(CO)[C@@H](C(=O)O)N CHEBI:15699 [1,0,1,0,0,0|0,0,1]=3 224 B7R0.5 C(CO)[C@H](C(=O)O)N CHEBI:30654 [1,0,1,0,0,0|0,0,1]=3 225 B7R0.5 C(CS)C(C(=O)O)N CHEBI:17230 [1,0,1,0,0,0|0,1,0]=3 226 B7R0.5 C(CS)C(C(=O)[O-])N CHEBI:66952 [1,0,1,0,0,0|0,1,1]=4 227 B7R0.5 C(CS)[C@@H](C(=O)O)N CHEBI:17588 [1,0,1,0,0,0|0,1,0]=3 228 B7R0.5 C(CS)[C@@H](C(=O)[O-])N CHEBI:63072 [1,0,1,0,0,0|0,1,1]=4 229 B7R0.5 C(C[SeH])[C@@H](C(=O)O)N CHEBI:9096 [1,0,1,0,0,0|0,1,0]=3 230 B7R0.5 C([C@@H](C(=O)O)N)S=O CHEBI:41630 [1,0,1,0,0,0|1,0,0]=3 231 B7R0.5 C([C@@H](C(=O)O)N)SO CHEBI:41710 [1,0,1,0,0,0|1,0,1]=4 232 B7R0.5 C([C@@H](C(=O)O)N)SS CHEBI:28839 [1,0,1,0,0,0|1,1,0]=4 233 B7R0.5 CCCC(C(=O)O)N CHEBI:19475 [1,0,1,0,0,0|0,0,1]=3 234 B7R0.5 CCCC(C(=O)O)O CHEBI:60647 [1,0,1,0,0,0|1,0,1]=4 235 B7R0.5 CCC[C@@H](C(=O)O)N CHEBI:18314 [1,0,1,0,0,0|0,0,1]=3 236 B7R0.5 CCC[C@H](C(=O)O)N CHEBI:28804 [1,0,1,0,0,0|0,0,1]=3 237 B7R0.5 CNC[C@@H](C(=O)O)N CHEBI:73169 [1,0,1,0,0,0|1,0,1]=4 238 B7R0.5 COC[C@@H](C(=O)O)N CHEBI:74798 [1,0,1,0,0,0|1,0,1]=4 239 B7R0.5 CSC[C@@H](C(=O)O)N CHEBI:45658 [1,0,1,0,0,0|1,0,1]=4 240 B7R0.5 C[Se]CC(C(=O)O)N CHEBI:9068 [1,0,1,0,0,0|1,0,1]=4 241 B7R0.5 C[Se]C[C@@H](C(=O)O)N CHEBI:27812 [1,0,1,0,0,0|1,0,1]=4 242 B7R0.5 C[Se]C[C@H](C(=O)O)N CHEBI:53125 [1,0,1,0,0,0|1,0,1]=4 243 B7R0.6 C(C(=O)O)NC(=N)N CHEBI:16344 [1,0,1,0,0,0|2,0,0]=4 244 B7R0.6 C(C(=O)O)NC(=O)N CHEBI:133351 [1,0,1,0,0,0|1,0,0]=3 245 B7R0.6 C(C(=O)O)NC(=O)O CHEBI:87757 [1,0,1,0,0,0|1,0,0]=3 246 B7R0.6 C(CC(=O)O)C(=O)N CHEBI:50398 [1,0,1,0,0,0|2,0,0]=4 247 B7R0.6 C(CC(=O)O)C(=O)O CHEBI:15741 [1,0,1,0,0,0|2,0,0]=4 248 B7R0.6 C(CC(=O)[O-])C(=O)O CHEBI:30779 [1,0,1,0,0,0|2,0,0]=4 249 B7R0.6 CC(=O)CCC(=O)C CHEBI:85014 [1,0,1,0,0,0|2,0,0]=4 250 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [1,0,1,0,0,0|1,0,0]=3 251 B7R0.6 CC(=O)CCC(=O)[O-] CHEBI:39150 [1,0,1,0,0,0|1,0,1]=4 252 B7R0.6 CC(=O)NCC(=O)O CHEBI:40410 [1,0,1,0,0,0|0,0,0]=2 253 B7R0.6 CC(=O)NCC(=O)[O-] CHEBI:61887 [1,0,1,0,0,0|0,0,1]=3 254 B7R0.6 CC(=O)\C=C/C(=O)O CHEBI:28993 [1,0,1,0,0,0|1,0,1]=4 255 B7R0.15 CCC(CO)C(=O)O CHEBI:82956 [1,0,1,0,0,0|0,0,2]=4 256 B7R0.2 CC(C=O)OC(=O)C CHEBI:87544 [1,0,1,0,0,0|1,0,0]=3 257 B7R1.1 C1CC(NC1)CO CHEBI:59652 [2,0,0,0,0,0|0,0,2]=4 258 B7R1.1 C1C[C@@H](NC1)CO CHEBI:84258 [2,0,0,0,0,0|0,0,2]=4 259 B7R1.2 C1C(=O)NC(=O)N1 CHEBI:27612 [2,0,0,0,0,0|1,0,1]=4 260 B7R1.2 C1C(=O)NC(=O)S1 CHEBI:50992 [2,0,0,0,0,0|1,0,1]=4 261 B7R1.2 C1CC(=O)CC1=O CHEBI:41456 [2,0,0,0,0,0|1,0,1]=4 262 B7R1.2 C1CC(=O)NC1=O CHEBI:9307 [2,0,0,0,0,0|0,0,1]=3 263 B7R1.2 C1CC(=O)OC1=O CHEBI:36595 [2,0,0,0,0,0|1,0,1]=4 264 B7R1.2 C=C1CCC(=O)O1 CHEBI:36439 [2,0,0,0,0,0|1,0,1]=4 265 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [2,0,0,0,0,0|1,0,1]=4 266 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [2,0,0,0,0,0|1,0,1]=4 267 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [2,0,0,0,0,0|1,0,1]=4 268 B9R0.6 C(CN)[C@@H]([C@@H](C(=O)O)N)O CHEBI:77488 [0,1,1,0,0,0|1,0,1]=4 269 B9R0.6 C[C@H](CCN)[C@H](C(=O)O)N CHEBI:64693 [0,1,1,0,0,0|1,0,1]=4 270 B9R0.7 C(CC(=O)N)C(=O)C(=O)O CHEBI:30882 [0,1,1,0,0,0|1,0,1]=4 271 B9R0.7 C(CC(=O)N)C(C(=O)O)N CHEBI:28300 [0,1,1,0,0,0|0,0,0]=2 272 B9R0.7 C(CC(=O)N)C(C(=O)O)[NH3+] CHEBI:32679 [0,1,1,0,0,0|0,0,1]=3 273 B9R0.7 C(CC(=O)N)C(C(=O)[O-])N CHEBI:32678 [0,1,1,0,0,0|0,0,1]=3 274 B9R0.7 C(CC(=O)N)[C@@H](C(=O)N)N CHEBI:21309 [0,1,1,0,0,0|1,0,0]=3 275 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N CHEBI:18050 [0,1,1,0,0,0|0,0,0]=2 276 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)[NH3+] CHEBI:32666 [0,1,1,0,0,0|0,0,1]=3 277 B9R0.7 C(CC(=O)N)[C@@H](C(=O)[O-])N CHEBI:32665 [0,1,1,0,0,0|0,0,1]=3 278 B9R0.7 C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+] CHEBI:58359 [0,1,1,0,0,0|0,0,2]=4 279 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)N CHEBI:17061 [0,1,1,0,0,0|0,0,0]=2 280 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)[NH3+] CHEBI:32673 [0,1,1,0,0,0|0,0,1]=3 281 B9R0.7 C(CC(=O)N)[C@H](C(=O)[O-])N CHEBI:32672 [0,1,1,0,0,0|0,0,1]=3 282 B9R0.7 C(CC(=O)N)[C@H](C(=O)[O-])[NH3+] CHEBI:58000 [0,1,1,0,0,0|0,0,2]=4 283 B9R0.7 C(CC(=O)O)C(=O)C(=O)O CHEBI:30915 [0,1,1,0,0,0|1,0,1]=4 284 B9R0.7 C(CC(=O)O)C(C(=O)O)N CHEBI:18237 [0,1,1,0,0,0|0,0,0]=2 285 B9R0.7 C(CC(=O)O)C(C(=O)O)N CHEBI:53373 [0,1,1,0,0,0|0,0,0]=2 286 B9R0.7 C(CC(=O)O)C(C(=O)O)O CHEBI:17084 [0,1,1,0,0,0|1,0,0]=3 287 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N CHEBI:16015 [0,1,1,0,0,0|0,0,0]=2 288 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N CHEBI:53374 [0,1,1,0,0,0|0,0,0]=2 289 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)O CHEBI:32797 [0,1,1,0,0,0|1,0,0]=3 290 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N CHEBI:15966 [0,1,1,0,0,0|0,0,0]=2 291 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N CHEBI:53375 [0,1,1,0,0,0|0,0,0]=2 292 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)O CHEBI:32796 [0,1,1,0,0,0|1,0,0]=3 293 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])N CHEBI:29987 [0,1,1,0,0,0|0,0,1]=3 294 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])O CHEBI:11596 [0,1,1,0,0,0|1,0,1]=4 295 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])O CHEBI:36149 [0,1,1,0,0,0|1,0,1]=4 296 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])[NH3+] CHEBI:14321 [0,1,1,0,0,0|0,0,2]=4 297 B9R0.7 C(CC(=O)[O-])C(C(=O)[O-])[NH3+] CHEBI:64220 [0,1,1,0,0,0|0,0,2]=4 298 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])N CHEBI:29988 [0,1,1,0,0,0|0,0,1]=3 299 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])N CHEBI:91250 [0,1,1,0,0,0|0,0,1]=3 300 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])O CHEBI:16782 [0,1,1,0,0,0|1,0,1]=4 301 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+] CHEBI:29985 [0,1,1,0,0,0|0,0,2]=4 302 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+] CHEBI:64243 [0,1,1,0,0,0|0,0,2]=4 303 B9R0.7 C(CC(=O)[O-])[C@H](C(=O)[O-])N CHEBI:29989 [0,1,1,0,0,0|0,0,1]=3 304 B9R0.7 C(CC(=O)[O-])[C@H](C(=O)[O-])O CHEBI:15801 [0,1,1,0,0,0|1,0,1]=4 305 B9R0.7 C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+] CHEBI:29986 [0,1,1,0,0,0|0,0,2]=4 306 B9R0.7 C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+] CHEBI:64244 [0,1,1,0,0,0|0,0,2]=4 307 B9R0.7 C([C@@H](C(=O)O)N)OC(=O)N CHEBI:15970 [0,1,1,0,0,0|1,0,0]=3 308 B9R0.7 C=C(CCC(=O)O)C(=O)O CHEBI:17207 [0,1,1,0,0,0|1,0,1]=4 309 B9R0.7 CC(=O)CCC(C(=O)O)N CHEBI:19450 [0,1,1,0,0,0|0,0,0]=2 310 B9R0.7 CC(=O)CCC(C(=O)[O-])N CHEBI:1010 [0,1,1,0,0,0|0,0,1]=3 311 B9R0.7 CC(=O)OC[C@@H](C(=O)O)N CHEBI:17981 [0,1,1,0,0,0|1,0,0]=3 312 B9R0.7 CC(CCC(=O)O)C(=O)O CHEBI:68567 [0,1,1,0,0,0|1,0,0]=3 313 B9R0.7 CC(CCC(=O)[O-])C(=O)[O-] CHEBI:84980 [0,1,1,0,0,0|1,0,1]=4 314 B9R0.7 CC(CCC(C(=O)O)N)N CHEBI:16926 [0,1,1,0,0,0|1,0,1]=4 315 B9R0.7 CC(CNC(=O)N)C(=O)O CHEBI:1670 [0,1,1,0,0,0|2,0,0]=4 316 B9R0.7 CS(=O)CCC(C(=O)O)N CHEBI:49033 [0,1,1,0,0,0|1,0,0]=3 317 B9R0.7 CS(=O)CC[C@@H](C(=O)O)N CHEBI:17016 [0,1,1,0,0,0|1,0,0]=3 318 B9R0.7 CS(=O)CC[C@H](C(=O)O)N CHEBI:49034 [0,1,1,0,0,0|1,0,0]=3 319 B9R0.7 C[C@H](C(=O)O)NCC(=O)O CHEBI:16439 [0,1,1,0,0,0|2,0,0]=4 320 B9R0.7 C[S+](C)CC[C@@H](C(=O)O)N CHEBI:17728 [0,1,1,0,0,0|2,0,0]=4 321 B9R0.7 C[S@@](=O)CC[C@@H](C(=O)O)N CHEBI:49032 [0,1,1,0,0,0|1,0,0]=3 322 B9R0.7 C[S@@](=O)CC[C@H](C(=O)O)N CHEBI:49035 [0,1,1,0,0,0|1,0,0]=3 323 B9R0.7 C[S@](=O)CC[C@@H](C(=O)O)N CHEBI:49031 [0,1,1,0,0,0|1,0,0]=3 324 B9R0.7 C[S@](=O)CC[C@H](C(=O)O)N CHEBI:49036 [0,1,1,0,0,0|1,0,0]=3 325 B9R0.8 CSCCC(C(=O)NO)N CHEBI:75415 [0,1,1,0,0,0|2,0,0]=4 326 B9R0.13 CN[C@@H](CCSC)C(=O)O CHEBI:44003 [0,1,1,0,0,0|2,0,0]=4 327 B9R0.42 C([C@H](C=O)O)[C@@H](C(=O)O)N CHEBI:27809 [0,1,1,0,0,0|0,0,0]=2 328 B9R0.42 C([C@H](C=O)O)[C@@H](C(=O)[O-])[NH3+] CHEBI:62637 [0,1,1,0,0,0|0,0,2]=4 329 B9R0.42 CC(C=O)OC(C)C(=O)O CHEBI:87268 [0,1,1,0,0,0|2,0,0]=4 330 B9R0.42 C[C@H](C[C@@H](C(=O)O)N)C=O CHEBI:43739 [0,1,1,0,0,0|0,0,0]=2 331 B9R0.47 C(CC=O)CC(C(=O)O)N CHEBI:17027 [0,1,1,0,0,0|0,0,0]=2 332 B9R0.47 C(CC=O)CC(C(=O)[O-])[NH3+] CHEBI:57988 [0,1,1,0,0,0|0,0,2]=4 333 B9R0.47 C(CC=O)C[C@@H](C(=O)O)N CHEBI:17917 [0,1,1,0,0,0|0,0,0]=2 334 B9R0.47 C(CC=O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58321 [0,1,1,0,0,0|0,0,2]=4 335 B9R0.47 C(CCN)CC(C(=O)O)N CHEBI:25094 [0,1,1,0,0,0|1,0,1]=4 336 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:18019 [0,1,1,0,0,0|1,0,1]=4 337 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:53633 [0,1,1,0,0,0|1,0,1]=4 338 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:16855 [0,1,1,0,0,0|1,0,1]=4 339 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:53558 [0,1,1,0,0,0|1,0,1]=4 340 B9R0.47 C(COC[C@@H](C(=O)O)N)N CHEBI:72341 [0,1,1,0,0,0|1,0,1]=4 341 B9R0.47 C(CSC[C@@H](C(=O)O)N)N CHEBI:497734 [0,1,1,0,0,0|1,0,1]=4 342 B9R0.47 C(C[C@@H](C(=O)O)N)CNO CHEBI:79095 [0,1,1,0,0,0|0,0,2]=4 343 B9R0.47 C=CCSC[C@@H](C(=O)O)N CHEBI:74077 [0,1,1,0,0,0|1,0,0]=3 344 B9R0.47 CCCCCC(C(=O)O)N CHEBI:64304 [0,1,1,0,0,0|1,0,1]=4 345 B9R0.47 CCCCC[C@@H](C(=O)O)N CHEBI:40682 [0,1,1,0,0,0|1,0,1]=4 346 B9R0.47 CCCCC[C@H](C(=O)O)N CHEBI:73738 [0,1,1,0,0,0|1,0,1]=4 347 B9R0.47 CCSCCC(C(=O)O)N CHEBI:68662 [0,1,1,0,0,0|1,0,1]=4 348 B9R0.47 CCSCC[C@@H](C(=O)O)N CHEBI:4886 [0,1,1,0,0,0|1,0,1]=4 349 B9R0.47 CCSCC[C@H](C(=O)O)N CHEBI:68663 [0,1,1,0,0,0|1,0,1]=4 350 B9R0.47 CSCCCC(C(=O)O)N CHEBI:50707 [0,1,1,0,0,0|0,1,1]=4 351 B9R0.47 CSCCC[C@@H](C(=O)O)N CHEBI:50708 [0,1,1,0,0,0|0,1,1]=4 352 B9R0.47 CSCCC[C@H](C(=O)O)N CHEBI:50709 [0,1,1,0,0,0|0,1,1]=4 353 B9R0.24 COC(=O)CCC(=O)CN CHEBI:724125 [0,1,1,0,0,0|2,0,0]=4 354 B9R0.24 COC(=O)CCC(=O)C[NH3+] CHEBI:60641 [0,1,1,0,0,0|2,0,0]=4 355 B9R0.48 C(CN)C(=O)NCC(=O)O CHEBI:73834 [0,1,1,0,0,0|0,0,0]=2 356 B9R0.48 C=CCC(=O)NCC(=O)O CHEBI:74435 [0,1,1,0,0,0|0,0,1]=3 357 B9R0.48 CCCC(=O)NCC(=O)O CHEBI:89963 [0,1,1,0,0,0|0,0,0]=2 358 B9R0.48 CCCC(=O)NCC(=O)[O-] CHEBI:132937 [0,1,1,0,0,0|0,0,1]=3 359 B9R0.39 C([C@@H](C(=O)O)NC(=O)N)S CHEBI:64855 [0,1,1,0,0,0|1,0,0]=3 360 B9R0.39 C([C@@H](C(=O)[O-])NC(=O)N)S CHEBI:64772 [0,1,1,0,0,0|1,0,1]=4 361 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O CHEBI:45441 [0,1,1,0,0,0|1,0,0]=3 362 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O CHEBI:28939 [0,1,1,0,0,0|1,0,0]=3 363 B9R0.39 CC(=O)N[C@@H](CS)C(=O)[O-] CHEBI:78236 [0,1,1,0,0,0|1,0,1]=4 364 B9R0.39 CN[C@H](CC(=O)O)C(=O)O CHEBI:31882 [0,1,1,0,0,0|2,0,0]=4 365 B9R0.11 CC(C)(CC(=O)O)C(=O)O CHEBI:86537 [0,1,1,0,0,0|2,0,0]=4 366 B9R0.11 CC(CC(=O)O)(C(=O)O)O CHEBI:15584 [0,1,1,0,0,0|2,0,0]=4 367 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)O CHEBI:15586 [0,1,1,0,0,0|2,0,0]=4 368 B9R0.11 C[C@](CC(=O)O)(C(=O)O)O CHEBI:29003 [0,1,1,0,0,0|2,0,0]=4 369 B9R0.79 CC(C(=C)C(=O)O)C(=O)O CHEBI:16093 [0,1,1,0,0,0|2,0,0]=4 370 B9R0.79 CC(C(=O)C(=O)O)C(=O)O CHEBI:50793 [0,1,1,0,0,0|2,0,0]=4 371 B9R0.79 CC(C(C(=O)O)O)C(=O)O CHEBI:25312 [0,1,1,0,0,0|2,0,0]=4 372 B9R0.79 C[C@@H](C(=O)C(=O)O)C(=O)O CHEBI:6885 [0,1,1,0,0,0|2,0,0]=4 373 B9R0.79 C[C@@H]([C@@H](C(=O)O)N)C(=O)O CHEBI:47980 [0,1,1,0,0,0|2,0,0]=4 374 B9R0.79 C[C@@H]([C@@H](C(=O)O)O)C(=O)O CHEBI:28456 [0,1,1,0,0,0|2,0,0]=4 375 B9R0.79 C[C@@H]([C@H](C(=O)O)O)C(=O)O CHEBI:27394 [0,1,1,0,0,0|2,0,0]=4 376 B9R0.79 C[C@H](C(=O)C(=O)O)C(=O)O CHEBI:50794 [0,1,1,0,0,0|2,0,0]=4 377 B9R0.79 C[C@H]([C@@H](C(=O)O)O)C(=O)O CHEBI:50787 [0,1,1,0,0,0|2,0,0]=4 378 B9R0.79 C[C@H]([C@H](C(=O)O)O)C(=O)O CHEBI:27736 [0,1,1,0,0,0|2,0,0]=4 379 B9R0.1 COC(=O)CCCC(=O)O CHEBI:86396 [0,1,1,0,0,0|1,0,0]=3 380 B9R0.53 C(C(=O)NC(=O)N)C(=O)O CHEBI:49049 [0,1,1,0,0,0|1,0,1]=4 381 B9R0.53 C(C(CC(=O)O)N)C(=O)O CHEBI:28791 [0,1,1,0,0,0|1,0,0]=3 382 B9R0.53 C(C(CC(=O)[O-])[NH3+])C(=O)[O-] CHEBI:66948 [0,1,1,0,0,0|1,0,1]=4 383 B9R0.53 CC(=O)CC(=O)CC(=O)O CHEBI:16558 [0,1,1,0,0,0|1,0,1]=4 384 B9R0.53 CC(=O)CC(CC(=O)O)O CHEBI:37032 [0,1,1,0,0,0|1,0,0]=3 385 B9R0.53 CC(=O)CC(CC(=O)[O-])O CHEBI:20051 [0,1,1,0,0,0|1,0,1]=4 386 B9R0.53 CC(CC(=O)O)CC(=O)O CHEBI:68566 [0,1,1,0,0,0|1,0,0]=3 387 B9R0.53 C[C@@H](C[C@@H](CC(=O)O)N)N CHEBI:15616 [0,1,1,0,0,0|1,0,1]=4 388 B9R1.22 C1[C@@H]([C@H](OC1=O)CO)O CHEBI:17281 [1,1,0,0,0,0|1,0,1]=4 389 B9R1.22 C1[C@H]([C@@H](OC1=O)CO)O CHEBI:58751 [1,1,0,0,0,0|1,0,1]=4 390 B9R1.41 C1CNC(C1O)C(=O)O CHEBI:64368 [1,1,0,0,0,0|0,0,1]=3 391 B9R1.41 C1CN[C@@H](C1O)C(=O)O CHEBI:20056 [1,1,0,0,0,0|0,0,1]=3 392 B9R1.41 C1CN[C@@H]([C@@H]1O)C(=O)O CHEBI:55479 [1,1,0,0,0,0|0,0,1]=3 393 B9R1.41 C1CN[C@@H]([C@H]1O)C(=O)O CHEBI:16889 [1,1,0,0,0,0|0,0,1]=3 394 B9R1.41 C1CN[C@H]([C@@H]1O)C(=O)O CHEBI:70756 [1,1,0,0,0,0|0,0,1]=3 395 B9R1.41 C1CN[C@H]([C@H]1O)C(=O)O CHEBI:88157 [1,1,0,0,0,0|0,0,1]=3 396 B9R1.41 CN1CCC[C@H]1C(=O)O CHEBI:90344 [1,1,0,0,0,0|0,0,1]=3 397 B9R1.41 C[C@@H]1C=CN[C@H]1C(=O)O CHEBI:41149 [1,1,0,0,0,0|0,0,1]=3 398 B9R1.163 C1CCC(C1)(C(=O)O)N CHEBI:40547 [1,1,0,0,0,0|1,0,1]=4 399 B9R1.163 CC1(CCCC1)C(=O)O CHEBI:41476 [1,1,0,0,0,0|1,0,1]=4 400 B11R1.22 COC(=O)C1CCC(CN1)O CHEBI:70844 [0,1,0,0,0,1|0,0,2]=4 401 B11R1.645 C([C@H]1C(=O)NC(=O)N1)C(=O)O CHEBI:16342 [0,1,0,0,0,1|1,0,1]=4 402 B11R1.74 C1(NC(=O)NC(=O)N1)C(=O)O CHEBI:44725 [0,1,0,0,0,1|1,0,1]=4 403 B11R1.74 C1C(NC(=O)NC1=O)C(=O)O CHEBI:30865 [0,1,0,0,0,1|0,0,1]=3 404 B11R1.74 C1C(NC(=O)NC1=O)C(=O)[O-] CHEBI:30867 [0,1,0,0,0,1|0,0,2]=4 405 B11R1.74 C1[C@@H](NC(=O)NC1=O)C(=O)O CHEBI:30866 [0,1,0,0,0,1|0,0,1]=3 406 B11R1.74 C1[C@H](NC(=O)NC1=O)C(=O)O CHEBI:17025 [0,1,0,0,0,1|0,0,1]=3 407 B11R1.74 C1[C@H](NC(=O)NC1=O)C(=O)[O-] CHEBI:30864 [0,1,0,0,0,1|0,0,2]=4 408 B11R1.159 C1C=CC(C(C1=O)N)C(=O)O CHEBI:60854 [0,1,0,0,0,1|1,0,1]=4 409 B11R1.159 C1C=C[C@@H]([C@@H](C1=O)N)C(=O)O CHEBI:60856 [0,1,0,0,0,1|1,0,1]=4 410 B11R1.159 C1C=C[C@@H]([C@H](C1=O)N)C(=O)O CHEBI:60858 [0,1,0,0,0,1|1,0,1]=4 411 B11R1.159 C1C=C[C@H]([C@@H](C1=O)N)C(=O)O CHEBI:60857 [0,1,0,0,0,1|1,0,1]=4 412 B11R1.159 C1C=C[C@H]([C@H](C1=O)N)C(=O)O CHEBI:60855 [0,1,0,0,0,1|1,0,1]=4 413 B11R1.167 CC1=N[C@@H]([C@H](CN1)O)C(=O)O CHEBI:49432 [0,1,0,0,0,1|1,0,1]=4 414 B11R1.44 COC(=O)C1CCC(N1)CO CHEBI:70834 [0,2,0,0,0,0|0,0,2]=4 415 B11R1.865 CN1[C@@H](CCC1=O)C(=O)OC CHEBI:88182 [0,2,0,0,0,0|0,0,0]=2 416 B9R1.6 C1CCNC(C1)C(=O)O CHEBI:17964 [0,0,1,1,0,0|1,0,1]=4 417 B9R1.6 C1CCN[C@@H](C1)C(=O)O CHEBI:30913 [0,0,1,1,0,0|1,0,1]=4 418 B9R1.6 C1CCN[C@H](C1)C(=O)O CHEBI:41582 [0,0,1,1,0,0|1,0,1]=4 419 B9R1.45 C=C1CC1[C@@H](C(=O)O)N CHEBI:136301 [0,0,1,1,0,0|1,0,0]=3 420 B9R1.69 C1CC(=O)NC(=O)C1N CHEBI:133469 [0,0,1,1,0,0|1,0,0]=3 421 B9R1.69 C1CC(=O)NC(=O)C1[NH3+] CHEBI:133471 [0,0,1,1,0,0|1,0,1]=4 422 B9R1.93 CCC1CC1(C(=O)O)N CHEBI:19023 [0,0,1,1,0,0|1,0,1]=4 423 B9R1.93 CC[C@@H]1C[C@@]1(C(=O)O)N CHEBI:18508 [0,0,1,1,0,0|1,0,1]=4 424 B9R1.93 CC[C@@H]1C[C@]1(C(=O)O)N CHEBI:18511 [0,0,1,1,0,0|1,0,1]=4 425 B9R1.93 CC[C@H]1C[C@@]1(C(=O)O)N CHEBI:18509 [0,0,1,1,0,0|1,0,1]=4 426 B9R1.93 CC[C@H]1C[C@]1(C(=O)O)N CHEBI:18513 [0,0,1,1,0,0|1,0,1]=4 427 B11R2.139 C12C(NC(=O)N1)NC(=O)N2 CHEBI:42946 [0,0,0,1,0,1|2,0,0]=4 428 B11R2.139 [C@@H]12NC(=O)N[C@@H]1NC(=O)N2 CHEBI:37083 [0,0,0,1,0,1|2,0,0]=4 429 B11R2.139 [C@@H]12NC(=O)N[C@H]1NC(=O)N2 CHEBI:37085 [0,0,0,1,0,1|2,0,0]=4 430 B7R0.16 C(C(=O)O)(C(=O)O)N CHEBI:17475 [0,0,1,0,1,0|2,0,0]=4 431 B7R0.16 C(C(=O)O)(C(=O)O)O CHEBI:16513 [0,0,1,0,1,0|2,0,0]=4 432 B7R0.16 C(C(=O)O)(C(=O)[O-])O CHEBI:30844 [0,0,1,0,1,0|2,0,0]=4 433 B7R0.16 CC(=O)C(C(=O)O)N CHEBI:17844 [0,0,1,0,1,0|1,0,0]=3 434 B7R0.16 CC(=O)[C@@H](C(=O)O)N CHEBI:40673 [0,0,1,0,1,0|1,0,0]=3 435 B7R0.16 CC(=O)[C@@H](C(=O)[O-])N CHEBI:16944 [0,0,1,0,1,0|1,0,1]=4 436 B7R0.16 CC(=O)[C@@H](C(=O)[O-])[NH3+] CHEBI:78948 [0,0,1,0,1,0|1,0,1]=4 437 B7R0.16 CC(C(=O)C)C(=O)O CHEBI:37079 [0,0,1,0,1,0|0,0,0]=2 438 B7R0.16 CC(C(=O)C)C(=O)[O-] CHEBI:19680 [0,0,1,0,1,0|0,0,1]=3 439 B7R0.16 CC(C(=O)O)C(=O)O CHEBI:30860 [0,0,1,0,1,0|1,0,0]=3 440 B7R0.16 CC(C(=O)O)C(=O)[O-] CHEBI:30861 [0,0,1,0,1,0|1,0,0]=3 441 B7R0.16 CC(C(=O)[O-])C(=O)[O-] CHEBI:17453 [0,0,1,0,1,0|1,0,1]=4 442 B7R0.16 CC(C(C)O)C(=O)O CHEBI:37051 [0,0,1,0,1,0|0,0,2]=4 443 B7R0.16 CC(C)C(C)C(=O)O CHEBI:38650 [0,0,1,0,1,0|1,0,1]=4 444 B7R0.16 C[C@@H](C(=O)O)N(C)C CHEBI:77042 [0,0,1,0,1,0|2,0,0]=4 445 B7R0.16 C[C@@H](C(C)C)C(=O)O CHEBI:38652 [0,0,1,0,1,0|1,0,1]=4 446 B7R0.16 C[C@@H]([C@H](C)O)C(=O)O CHEBI:37052 [0,0,1,0,1,0|0,0,2]=4 447 B7R0.16 C[C@H](C(C)C)C(=O)O CHEBI:38651 [0,0,1,0,1,0|1,0,1]=4 448 B7R1.18 C1CNC1C(=O)O CHEBI:38108 [1,0,0,0,1,0|0,0,0]=2 449 B7R1.18 C1CN[C@@H]1C(=O)O CHEBI:6198 [1,0,0,0,1,0|0,0,0]=2 450 B7R1.18 C1CN[C@H]1C(=O)O CHEBI:38109 [1,0,0,0,1,0|0,0,0]=2 451 B7R1.12 CC(=O)C1CC1=C CHEBI:131398 [0,0,0,0,2,0|2,0,0]=4 452 B9R0.4 C(C[C@@H](CC(=O)O)N)CN CHEBI:15613 [0,0,1,0,0,1|1,0,1]=4 453 B9R0.4 C(C[C@H](CC(=O)O)N)CN CHEBI:85040 [0,0,1,0,0,1|1,0,1]=4 454 B9R0.55 C(C(=O)O)\[As]=[As]\CC(=O)O CHEBI:22634 [0,0,1,0,0,1|2,0,0]=4 455 B9R0.55 C(CC(=O)N)CNC(=N)N CHEBI:18062 [0,0,1,0,0,1|2,0,0]=4 456 B9R0.55 C(CC(=O)N)CNC(=[NH2+])N CHEBI:58365 [0,0,1,0,0,1|2,0,0]=4 457 B9R0.55 C(CC(=O)O)CN=C(N)N CHEBI:86564 [0,0,1,0,0,1|1,0,0]=3 458 B9R0.55 C(CC(=O)O)CNC(=N)N CHEBI:15728 [0,0,1,0,0,1|1,0,0]=3 459 B9R0.55 C(CC(=O)O)\C=C\C(=O)O CHEBI:36192 [0,0,1,0,0,1|1,0,1]=4 460 B9R0.55 C(CC(=O)O)\C=C\C(=O)O CHEBI:49296 [0,0,1,0,0,1|1,0,1]=4 461 B9R0.55 C(CC(=O)[O-])CNC(=N)N CHEBI:86392 [0,0,1,0,0,1|1,0,1]=4 462 B9R0.55 C(CC(=O)[O-])CNC(=[NH2+])N CHEBI:57486 [0,0,1,0,0,1|1,0,1]=4 463 B9R0.55 C(CCC(=O)O)CC(=O)N CHEBI:59042 [0,0,1,0,0,1|0,0,0]=2 464 B9R0.55 C(CCC(=O)O)CC(=O)O CHEBI:30832 [0,0,1,0,0,1|1,0,0]=3 465 B9R0.55 C(CCC(=O)[O-])CC(=O)O CHEBI:30833 [0,0,1,0,0,1|1,0,0]=3 466 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] CHEBI:17128 [0,0,1,0,0,1|1,0,1]=4 467 B9R0.55 C(\C=C\CC(=O)O)C(=O)O CHEBI:86952 [0,0,1,0,0,1|1,0,1]=4 468 B9R0.55 C(\C=C\CC(=O)O)C(=O)O CHEBI:87166 [0,0,1,0,0,1|1,0,1]=4 469 B9R0.55 CC(=O)NCCCC(=O)O CHEBI:17645 [0,0,1,0,0,1|1,0,0]=3 470 B9R0.55 CC(=O)NCCCC(=O)[O-] CHEBI:11951 [0,0,1,0,0,1|1,0,1]=4 471 B9R0.55 [*]C(=O)NCCCC(=O)O CHEBI:134018 [0,0,1,0,0,1|1,0,0]=3 472 B9R0.55 [*]C(=O)NCCCC(=O)[O-] CHEBI:133575 [0,0,1,0,0,1|1,0,1]=4 473 B11R1.157 C1C[C@@H](CC(=O)C1)CC(=O)O CHEBI:87405 [0,0,0,0,0,2|1,0,0]=3