0 B8R0.8 C(CC(=O)C(=O)O)C=O CHEBI:17415 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.8 C(CC(=O)C(=O)O)CN CHEBI:49268 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.8 C(CC(=O)C(=O)[O-])C=O CHEBI:58136 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.8 C(CC(=O)C(=O)[O-])CN CHEBI:17572 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.8 C(CC(=O)C(=O)[O-])C[NH3+] CHEBI:58802 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.8 C(CC(C(=O)O)N)CN CHEBI:18257 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.8 C(CC(C(=O)O)[NH3+])C[NH3+] CHEBI:46913 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.8 C(CC(C(=O)[O-])N)CN CHEBI:32964 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.8 C(CC(C(=O)[O-])[NH3+])C[NH3+] CHEBI:46912 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.8 C(C[C@@H](C(=O)O)N)CN CHEBI:15729 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.8 C(C[C@@H](C(=O)O)[NH3+])C[NH3+] CHEBI:44667 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.8 C(C[C@@H](C(=O)[O-])N)CN CHEBI:46914 [0,0,0,0,0,0|3,0,1]=4 12 B8R0.8 C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:46911 [0,0,0,0,0,0|3,0,1]=4 13 B8R0.8 C(C[C@H](C(=O)O)N)CN CHEBI:16176 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.8 C(C[C@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:57668 [0,0,0,0,0,0|3,0,1]=4 15 B8R0.8 CC(=C)C(=O)OCCO CHEBI:34288 [0,0,0,0,0,0|3,0,0]=3 16 B8R0.8 CC(=C)C(=O)OCCO CHEBI:53709 [0,0,0,0,0,0|3,0,0]=3 17 B8R0.8 CC(=O)N(CCCN)O CHEBI:74403 [0,0,0,0,0,0|2,0,1]=3 18 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [0,0,0,0,0,0|1,0,0]=1 19 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [0,0,0,0,0,0|1,0,0]=1 20 B8R0.8 CCCCC(C(=O)O)N CHEBI:36405 [0,0,0,0,0,0|2,0,1]=3 21 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [0,0,0,0,0,0|1,0,2]=3 22 B8R0.8 CCCCC(C(=O)[O-])O CHEBI:133738 [0,0,0,0,0,0|1,0,2]=3 23 B8R0.8 CCCC[C@@H](C(=O)O)N CHEBI:18347 [0,0,0,0,0,0|2,0,1]=3 24 B8R0.8 CCCC[C@@H](C(=O)[O-])N CHEBI:21203 [0,0,0,0,0,0|2,0,1]=3 25 B8R0.8 CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58455 [0,0,0,0,0,0|2,0,1]=3 26 B8R0.8 CCCC[C@H](C(=O)O)N CHEBI:42101 [0,0,0,0,0,0|2,0,1]=3 27 B8R0.8 CSCCC(=O)C(=O)O CHEBI:33574 [0,0,0,0,0,0|2,0,0]=2 28 B8R0.8 CSCCC(=O)C(=O)[O-] CHEBI:133493 [0,0,0,0,0,0|2,0,0]=2 29 B8R0.8 CSCCC(=O)C(=O)[O-] CHEBI:16723 [0,0,0,0,0,0|2,0,0]=2 30 B8R0.8 CSCCC(C(=O)O)N CHEBI:16811 [0,0,0,0,0,0|3,0,1]=4 31 B8R0.8 CSCCC(C(=O)O)[NH3+] CHEBI:32646 [0,0,0,0,0,0|3,0,1]=4 32 B8R0.8 CSCCC(C(=O)[O-])N CHEBI:32644 [0,0,0,0,0,0|3,0,1]=4 33 B8R0.8 CSCCC(C(=O)[O-])[NH3+] CHEBI:64558 [0,0,0,0,0,0|3,0,1]=4 34 B8R0.8 CSCC[C@@H](C(=O)N)N CHEBI:21362 [0,0,0,0,0,0|3,0,1]=4 35 B8R0.8 CSCC[C@@H](C(=O)O)N CHEBI:16643 [0,0,0,0,0,0|3,0,1]=4 36 B8R0.8 CSCC[C@@H](C(=O)O)[NH3+] CHEBI:32632 [0,0,0,0,0,0|3,0,1]=4 37 B8R0.8 CSCC[C@@H](C(=O)[O-])N CHEBI:32631 [0,0,0,0,0,0|3,0,1]=4 38 B8R0.8 CSCC[C@@H](C(=O)[O-])[NH3+] CHEBI:57844 [0,0,0,0,0,0|3,0,1]=4 39 B8R0.8 CSCC[C@H](C(=O)O)N CHEBI:16867 [0,0,0,0,0,0|3,0,1]=4 40 B8R0.8 CSCC[C@H](C(=O)O)[NH3+] CHEBI:32638 [0,0,0,0,0,0|3,0,1]=4 41 B8R0.8 CSCC[C@H](C(=O)[O-])N CHEBI:32637 [0,0,0,0,0,0|3,0,1]=4 42 B8R0.8 CSCC[C@H](C(=O)[O-])[NH3+] CHEBI:57932 [0,0,0,0,0,0|3,0,1]=4 43 B8R0.8 C[Se]CCC(C(=O)O)N CHEBI:27585 [0,0,0,0,0,0|3,0,1]=4 44 B8R0.8 C[Se]CC[C@@H](C(=O)O)N CHEBI:30021 [0,0,0,0,0,0|3,0,1]=4 45 B8R0.8 C[Se]CC[C@@H](C(=O)[O-])[NH3+] CHEBI:62621 [0,0,0,0,0,0|3,0,1]=4 46 B8R0.8 C[Se]CC[C@H](C(=O)O)N CHEBI:30022 [0,0,0,0,0,0|3,0,1]=4 47 B8R0.8 C\C=C/CC(=O)C(=O)O CHEBI:38352 [0,0,0,0,0,0|1,0,2]=3 48 B8R0.8 C\C=C/CC(=O)C(=O)[O-] CHEBI:38354 [0,0,0,0,0,0|1,0,2]=3 49 B8R0.8 C\C=C\CC(=O)C(=O)O CHEBI:28998 [0,0,0,0,0,0|1,0,2]=3 50 B8R0.8 C\C=C\CC(=O)C(=O)O CHEBI:38353 [0,0,0,0,0,0|1,0,2]=3 51 B8R0.8 C\C=C\CC(=O)C(=O)[O-] CHEBI:19751 [0,0,0,0,0,0|1,0,2]=3 52 B8R0.8 C\C=C\CC(=O)C(=O)[O-] CHEBI:38351 [0,0,0,0,0,0|1,0,2]=3 53 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [1,0,0,0,0,0|0,0,1]=2 54 B7R0.3 CCCCC(=O)CC CHEBI:50139 [1,0,0,0,0,0|0,0,1]=2 55 B7R0.3 CCOCC(=O)CO CHEBI:37552 [1,0,0,0,0,0|1,0,2]=4 56 B7R0.3 COC(=O)CCCN CHEBI:42955 [1,0,0,0,0,0|2,0,0]=3 57 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,0,0,0,0,0|2,0,1]=4 58 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [1,0,0,0,0,0|2,0,1]=4 59 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,0,0,0,0,0|2,0,1]=4 60 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [1,0,0,0,0,0|2,0,1]=4 61 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,0,0,0,0|2,0,1]=4 62 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,0,0,0,0,0|2,0,1]=4 63 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [1,0,0,0,0,0|2,0,1]=4 64 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [1,0,0,0,0,0|2,0,1]=4 65 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,0,0,0,0,0|2,0,1]=4 66 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,0,0,0,0,0|2,0,0]=3 67 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,0,0,0,0,0|2,0,0]=3 68 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|0,0,1]=2 69 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,0,0,0,0|1,0,1]=3 70 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,0,0,0,0,0|1,0,1]=3 71 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,0,0,0,0,0|1,0,1]=3 72 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,0,0,0,0,0|0,0,3]=4 73 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,0,0,0,0,0|1,0,0]=2 74 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,0,0,0,0|1,0,1]=3 75 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,0,0,0,0|1,0,1]=3 76 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,0,0,0,0,0|1,0,1]=3 77 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,0,0,0,0|0,0,3]=4 78 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,0,0,0,0,0|2,0,1]=4 79 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [1,0,0,0,0,0|2,0,1]=4 80 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [1,0,0,0,0,0|2,0,1]=4 81 B7R0.5 C=CCC(=O)C(=O)O CHEBI:37318 [1,0,0,0,0,0|1,0,2]=4 82 B7R0.5 C=CCC(=O)C(=O)[O-] CHEBI:11641 [1,0,0,0,0,0|1,0,2]=4 83 B7R0.5 CCCC(=O)C(=O)C CHEBI:87583 [1,0,0,0,0,0|0,0,0]=1 84 B7R0.5 CCCC(=O)C(=O)O CHEBI:33033 [1,0,0,0,0,0|1,0,0]=2 85 B7R0.5 CCCC(=O)C(=O)[O-] CHEBI:28644 [1,0,0,0,0,0|1,0,0]=2 86 B7R0.5 CCCC(C(=O)O)N CHEBI:19475 [1,0,0,0,0,0|2,0,1]=4 87 B7R0.5 CCCC(C(=O)O)O CHEBI:60647 [1,0,0,0,0,0|1,0,2]=4 88 B7R0.5 CCCC(C(=O)[O-])O CHEBI:60630 [1,0,0,0,0,0|1,0,2]=4 89 B7R0.5 CCC[C@@H](C(=O)O)N CHEBI:18314 [1,0,0,0,0,0|2,0,1]=4 90 B7R0.5 CCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58441 [1,0,0,0,0,0|2,0,1]=4 91 B7R0.5 CCC[C@H](C(=O)O)N CHEBI:28804 [1,0,0,0,0,0|2,0,1]=4 92 B7R0.5 CCOC(=O)C(C)C CHEBI:87303 [1,0,0,0,0,0|2,0,1]=4 93 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [1,0,0,0,0,0|1,0,2]=4 94 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [1,0,0,0,0,0|1,0,2]=4 95 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [1,0,0,0,0,0|1,0,2]=4 96 B7R0.5 CCOC(C)C(=O)C CHEBI:87526 [1,0,0,0,0,0|2,0,1]=4 97 B9R0.7 C(CC(=O)N)C(=O)C(=O)O CHEBI:30882 [0,1,0,0,0,0|2,0,1]=4 98 B9R0.7 C(CC(=O)N)C(=O)C(=O)[O-] CHEBI:16769 [0,1,0,0,0,0|2,0,1]=4 99 B9R0.7 C(CC(=O)O)C(=O)C(=O)N CHEBI:30883 [0,1,0,0,0,0|2,0,1]=4 100 B9R0.7 C(CC(=O)O)C(=O)C(=O)O CHEBI:30915 [0,1,0,0,0,0|2,0,1]=4 101 B9R0.7 C(CC(=O)O)C(=O)C(=O)[O-] CHEBI:30916 [0,1,0,0,0,0|2,0,1]=4 102 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)N CHEBI:27467 [0,1,0,0,0,0|2,0,1]=4 103 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)[O-] CHEBI:16810 [0,1,0,0,0,0|2,0,1]=4 104 B9R0.7 CC(CCC(C(=O)O)N)N CHEBI:16926 [0,1,0,0,0,0|2,0,1]=4 105 B9R0.7 CC(CCC(C(=O)[O-])[NH3+])[NH3+] CHEBI:57950 [0,1,0,0,0,0|2,0,1]=4 106 B9R0.7 CC(COC(=O)C(=C)C)O CHEBI:53440 [0,1,0,0,0,0|2,0,0]=3 107 B9R0.8 CSCCC(=O)\C(=C\O)\O CHEBI:49252 [0,1,0,0,0,0|1,0,2]=4 108 B9R0.8 CSCCC(=O)\C(=C\O)\[O-] CHEBI:58795 [0,1,0,0,0,0|1,0,2]=4 109 B9R0.42 C(C(=O)CO)C(=O)C(=O)O CHEBI:28679 [0,1,0,0,0,0|2,0,1]=4 110 B9R0.42 C(C(=O)CO)C(=O)C(=O)[O-] CHEBI:86001 [0,1,0,0,0,0|2,0,1]=4 111 B9R0.42 C(C(CCl)O)C(=O)C(=O)O CHEBI:74044 [0,1,0,0,0,0|2,0,0]=3 112 B9R0.42 C([C@@H](CO)O)C(=O)C(=O)O CHEBI:1060 [0,1,0,0,0,0|2,0,0]=3 113 B9R0.42 C([C@@H](CO)O)C(=O)C(=O)[O-] CHEBI:16699 [0,1,0,0,0,0|2,0,0]=3 114 B9R0.42 C([C@H](CO)O)C(=O)C(=O)O CHEBI:17647 [0,1,0,0,0,0|2,0,0]=3 115 B9R0.42 C([C@H](CO)O)C(=O)C(=O)[O-] CHEBI:35173 [0,1,0,0,0,0|2,0,0]=3 116 B9R0.42 CCC(CC(=O)C(=O)O)O CHEBI:27530 [0,1,0,0,0,0|1,0,0]=2 117 B9R0.42 CCC(CC(=O)C(=O)[O-])O CHEBI:53800 [0,1,0,0,0,0|1,0,0]=2 118 B9R0.42 CC[C@@H](CC(=O)C(=O)O)O CHEBI:73151 [0,1,0,0,0,0|1,0,0]=2 119 B9R0.42 CC[C@@H](CC(=O)C(=O)[O-])O CHEBI:73142 [0,1,0,0,0,0|1,0,0]=2 120 B9R0.42 COC(=O)CC(=O)C(=O)O CHEBI:16859 [0,1,0,0,0,0|2,0,1]=4 121 B9R0.42 COC(=O)CC(=O)C(=O)[O-] CHEBI:57927 [0,1,0,0,0,0|2,0,1]=4 122 B9R0.47 C(CCN)CC(=O)C(=O)O CHEBI:17534 [0,1,0,0,0,0|1,0,0]=2 123 B9R0.47 C(CCN)CC(C(=O)O)N CHEBI:25094 [0,1,0,0,0,0|2,0,1]=4 124 B9R0.47 C(CCN)CC(C(=O)[O-])N CHEBI:32563 [0,1,0,0,0,0|2,0,1]=4 125 B9R0.47 C(CCN)C[C@@H](C(=O)N)N CHEBI:6263 [0,1,0,0,0,0|2,0,1]=4 126 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:18019 [0,1,0,0,0,0|2,0,1]=4 127 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:53633 [0,1,0,0,0,0|2,0,1]=4 128 B9R0.47 C(CCN)C[C@@H](C(=O)[O-])N CHEBI:32550 [0,1,0,0,0,0|2,0,1]=4 129 B9R0.47 C(CCN)C[C@@H](C(=O)[O-])[NH3+] CHEBI:133538 [0,1,0,0,0,0|2,0,1]=4 130 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:16855 [0,1,0,0,0,0|2,0,1]=4 131 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:53558 [0,1,0,0,0,0|2,0,1]=4 132 B9R0.47 C(CCN)C[C@H](C(=O)[O-])N CHEBI:32556 [0,1,0,0,0,0|2,0,1]=4 133 B9R0.47 C(CCO)CC(=O)C(=O)O CHEBI:28028 [0,1,0,0,0,0|1,0,0]=2 134 B9R0.47 C(CC[NH3+])CC(=O)C(=O)[O-] CHEBI:58183 [0,1,0,0,0,0|1,0,0]=2 135 B9R0.47 C(CC[NH3+])CC(C(=O)O)[NH3+] CHEBI:32565 [0,1,0,0,0,0|2,0,1]=4 136 B9R0.47 C(CC[NH3+])CC(C(=O)[O-])[NH3+] CHEBI:32564 [0,1,0,0,0,0|2,0,1]=4 137 B9R0.47 C(CC[NH3+])C[C@@H](C(=O)O)[NH3+] CHEBI:32552 [0,1,0,0,0,0|2,0,1]=4 138 B9R0.47 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+] CHEBI:32551 [0,1,0,0,0,0|2,0,1]=4 139 B9R0.47 C(CC[NH3+])C[C@H](C(=O)O)[NH3+] CHEBI:32558 [0,1,0,0,0,0|2,0,1]=4 140 B9R0.47 C(CC[NH3+])C[C@H](C(=O)[O-])[NH3+] CHEBI:32557 [0,1,0,0,0,0|2,0,1]=4 141 B9R0.47 CC(=C)C(=O)OCCOC CHEBI:53360 [0,1,0,0,0,0|2,0,0]=3 142 B9R0.47 CCCCCC(C(=O)O)N CHEBI:64304 [0,1,0,0,0,0|2,0,1]=4 143 B9R0.47 CCCCCC(C(=O)O)O CHEBI:73752 [0,1,0,0,0,0|1,0,2]=4 144 B9R0.47 CCCCCC(C(=O)[O-])[NH3+] CHEBI:133223 [0,1,0,0,0,0|2,0,1]=4 145 B9R0.47 CCCCC[C@@H](C(=O)O)N CHEBI:40682 [0,1,0,0,0,0|2,0,1]=4 146 B9R0.47 CCCCC[C@H](C(=O)O)N CHEBI:73738 [0,1,0,0,0,0|2,0,1]=4 147 B9R0.47 CCSCCC(C(=O)O)N CHEBI:68662 [0,1,0,0,0,0|2,0,1]=4 148 B9R0.47 CCSCC[C@@H](C(=O)O)N CHEBI:4886 [0,1,0,0,0,0|2,0,1]=4 149 B9R0.47 CCSCC[C@H](C(=O)O)N CHEBI:68663 [0,1,0,0,0,0|2,0,1]=4 150 B9R0.47 CSCCCC(=O)C(=O)O CHEBI:50260 [0,1,0,0,0,0|1,0,0]=2 151 B9R0.47 CSCCCC(=O)C(=O)[O-] CHEBI:58815 [0,1,0,0,0,0|1,0,0]=2 152 B9R0.47 CSCCCC(C(=O)O)N CHEBI:50707 [0,1,0,0,0,0|2,0,1]=4 153 B9R0.47 CSCCCC(C(=O)[O-])N CHEBI:62936 [0,1,0,0,0,0|2,0,1]=4 154 B9R0.47 CSCCC[C@@H](C(=O)O)N CHEBI:50708 [0,1,0,0,0,0|2,0,1]=4 155 B9R0.47 CSCCC[C@H](C(=O)O)N CHEBI:50709 [0,1,0,0,0,0|2,0,1]=4 156 B9R1.5 C1CCNC(=O)C(C1)N CHEBI:19471 [0,0,0,1,0,0|2,0,1]=4 157 B9R1.5 C1CCNC(=O)[C@@H](C1)N CHEBI:29090 [0,0,0,1,0,0|2,0,1]=4 158 B9R1.5 C1CCNC(=O)[C@@H](C1)[NH3+] CHEBI:58609 [0,0,0,1,0,0|2,0,1]=4 159 B9R1.5 C1CCNC(=O)[C@H](C1)N CHEBI:17342 [0,0,0,1,0,0|2,0,1]=4 160 B9R1.5 C1CCNC(=O)[C@H](C1)[NH3+] CHEBI:58113 [0,0,0,1,0,0|2,0,1]=4 161 B9R1.5 C1CCOC(=O)C(C1)O CHEBI:31046 [0,0,0,1,0,0|1,0,2]=4 162 B9R1.5 CC1CCCCOC1=O CHEBI:663 [0,0,0,1,0,0|2,0,1]=4 163 B9R1.6 C1CCC(=CC1)[N+](=O)[O-] CHEBI:73802 [0,0,0,1,0,0|3,0,0]=4 164 B9R1.6 C1CCC(CC1)C(=O)O CHEBI:36096 [0,0,0,1,0,0|2,0,1]=4 165 B9R1.6 C1CCC(CC1)C(=O)[O-] CHEBI:27804 [0,0,0,1,0,0|2,0,1]=4 166 B9R1.6 C1CCN=C(C1)C(=O)O CHEBI:30912 [0,0,0,1,0,0|2,0,0]=3 167 B9R1.6 C1CCN=C(C1)C(=O)[O-] CHEBI:16187 [0,0,0,1,0,0|2,0,0]=3 168 B9R1.6 C1CCNC(C1)C(=O)O CHEBI:17964 [0,0,0,1,0,0|2,0,1]=4 169 B9R1.6 C1CCNC(C1)C(=O)[O-] CHEBI:36110 [0,0,0,1,0,0|2,0,1]=4 170 B9R1.6 C1CCN[C@@H](C1)C(=O)O CHEBI:30913 [0,0,0,1,0,0|2,0,1]=4 171 B9R1.6 C1CCN[C@@H](C1)C(=O)[O-] CHEBI:30633 [0,0,0,1,0,0|2,0,1]=4 172 B9R1.6 C1CCN[C@H](C1)C(=O)O CHEBI:41582 [0,0,0,1,0,0|2,0,1]=4 173 B9R1.6 C1CCN[C@H](C1)C(=O)[O-] CHEBI:18703 [0,0,0,1,0,0|2,0,1]=4 174 B9R1.6 C1CC[NH+]=C(C1)C(=O)[O-] CHEBI:77631 [0,0,0,1,0,0|2,0,0]=3 175 B9R1.6 C1CC[NH2+][C@@H](C1)C(=O)[O-] CHEBI:61185 [0,0,0,1,0,0|2,0,1]=4 176 B9R1.6 C1CNCC(=C1)C(=O)O CHEBI:5576 [0,0,0,1,0,0|3,0,0]=4 177 B9R1.6 C1CSCC(=N1)C(=O)O CHEBI:27626 [0,0,0,1,0,0|3,0,0]=4 178 B9R1.6 C1CSCC(=N1)C(=O)[O-] CHEBI:58517 [0,0,0,1,0,0|3,0,0]=4 179 B9R1.6 CC(=O)C1=CCCCN1 CHEBI:59534 [0,0,0,1,0,0|1,0,1]=3 180 B9R1.6 CC(=O)C1=NCCCC1 CHEBI:59533 [0,0,0,1,0,0|1,0,0]=2 181 B9R1.6 CC(=O)N1CCCCC1 CHEBI:36591 [0,0,0,1,0,0|2,0,0]=3 182 B9R1.93 CCC1CC1(C(=O)O)N CHEBI:19023 [0,0,0,1,0,0|2,0,1]=4 183 B9R1.93 CC[C@@H]1C[C@@]1(C(=O)O)N CHEBI:18508 [0,0,0,1,0,0|2,0,1]=4 184 B9R1.93 CC[C@@H]1C[C@]1(C(=O)O)N CHEBI:18511 [0,0,0,1,0,0|2,0,1]=4 185 B9R1.93 CC[C@H]1C[C@@]1(C(=O)O)N CHEBI:18509 [0,0,0,1,0,0|2,0,1]=4 186 B9R1.93 CC[C@H]1C[C@]1(C(=O)O)N CHEBI:18513 [0,0,0,1,0,0|2,0,1]=4 187 B9R1.163 C1CCC(C1)(C(=O)O)N CHEBI:40547 [0,0,0,1,0,0|2,0,1]=4 188 B9R1.163 CC1(CCCC1)C(=O)O CHEBI:41476 [0,0,0,1,0,0|2,0,1]=4 189 B9R0.4 CCCCC(CC(=O)O)O CHEBI:132838 [0,0,0,0,0,1|1,0,2]=4 190 B9R0.4 CCCC\C(=C\C(=O)O)\Br CHEBI:34329 [0,0,0,0,0,1|2,0,0]=3 191 B6R0.1 CCC(=O)OCC CHEBI:41330 [2,0,0,0,0,0|1,0,1]=4 192 B6R0.1 CCOC(=O)C=O CHEBI:53275 [2,0,0,0,0,0|1,0,0]=3 193 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [2,0,0,0,0,0|1,0,1]=4 194 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|1,0,1]=4 195 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [2,0,0,0,0,0|1,0,1]=4 196 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [2,0,0,0,0,0|1,0,1]=4 197 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [2,0,0,0,0,0|1,0,1]=4 198 B6R0.4 CC(=CCCN)C CHEBI:87502 [2,0,0,0,0,0|2,0,0]=4 199 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|1,0,1]=4 200 B6R0.4 CC(=O)NCCO CHEBI:74687 [2,0,0,0,0,0|2,0,0]=4 201 B6R0.4 CC(=O)NCCS CHEBI:74410 [2,0,0,0,0,0|2,0,0]=4 202 B6R0.4 CC(=O)SCCN CHEBI:17853 [2,0,0,0,0,0|2,0,0]=4 203 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [2,0,0,0,0,0|2,0,0]=4 204 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|1,0,0]=3 205 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|0,0,1]=3 206 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|0,0,1]=3 207 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|2,0,0]=4 208 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|1,0,0]=3 209 B6R0.4 CCNCC(=O)O CHEBI:15620 [2,0,0,0,0,0|1,0,1]=4 210 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [2,0,0,0,0,0|1,0,1]=4 211 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [2,0,0,0,0,0|1,0,1]=4 212 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [2,0,0,0,0,0|1,0,1]=4 213 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [2,0,0,0,0,0|1,0,1]=4 214 B6R0.4 CSCCC(=O)O CHEBI:1438 [2,0,0,0,0,0|1,0,1]=4 215 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [2,0,0,0,0,0|1,0,1]=4 216 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|0,0,1]=3 217 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|0,0,2]=4 218 B6R0.6 CCCCN=C=O CHEBI:136519 [2,0,0,0,0,0|1,0,1]=4 219 B6R0.6 CCCCNC=O CHEBI:84287 [2,0,0,0,0,0|1,0,0]=3 220 B6R0.6 CCC\C=C/C=O CHEBI:18554 [2,0,0,0,0,0|0,0,1]=3 221 B6R0.6 CCC\C=C\C=O CHEBI:19591 [2,0,0,0,0,0|0,0,1]=3 222 B6R0.6 CCC\C=C\C=O CHEBI:28913 [2,0,0,0,0,0|0,0,1]=3 223 B6R0.3 C(C(=O)C(=O)O)Br CHEBI:131461 [2,0,0,0,0,0|2,0,0]=4 224 B6R0.3 C(C(=O)C(=O)O)F CHEBI:55521 [2,0,0,0,0,0|2,0,0]=4 225 B6R0.3 C(C(=O)C(=O)O)O CHEBI:30841 [2,0,0,0,0,0|2,0,0]=4 226 B6R0.3 C(C(=O)C(=O)O)S CHEBI:16208 [2,0,0,0,0,0|2,0,0]=4 227 B6R0.3 C(C(=O)C(=O)[O-])Br CHEBI:131592 [2,0,0,0,0,0|2,0,0]=4 228 B6R0.3 C(C(=O)C(=O)[O-])F CHEBI:55522 [2,0,0,0,0,0|2,0,0]=4 229 B6R0.3 C(C(=O)C(=O)[O-])O CHEBI:17180 [2,0,0,0,0,0|2,0,0]=4 230 B6R0.3 C(C(=O)C(=O)[O-])S CHEBI:57678 [2,0,0,0,0,0|2,0,0]=4 231 B6R0.3 CC(=C)C(=O)OC CHEBI:34840 [2,0,0,0,0,0|2,0,0]=4 232 B6R0.3 CC(=O)C(=O)OC CHEBI:51850 [2,0,0,0,0,0|1,0,0]=3 233 B6R0.3 CCC(=C)C(=O)O CHEBI:84978 [2,0,0,0,0,0|2,0,0]=4 234 B6R0.3 CCC(=C)C(=O)[O-] CHEBI:84979 [2,0,0,0,0,0|2,0,0]=4 235 B6R0.3 CCC(=N)C(=O)O CHEBI:76872 [2,0,0,0,0,0|2,0,0]=4 236 B6R0.3 CCC(=O)C(=O)C CHEBI:52774 [2,0,0,0,0,0|0,0,0]=2 237 B6R0.3 CCC(=O)C(=O)O CHEBI:30831 [2,0,0,0,0,0|1,0,0]=3 238 B6R0.3 CCC(=O)C(=O)[O-] CHEBI:16763 [2,0,0,0,0,0|1,0,0]=3 239 B6R0.3 CCC(=[NH2+])C(=O)[O-] CHEBI:76545 [2,0,0,0,0,0|2,0,0]=4 240 B8R0.1 CCOC(=O)CCSC CHEBI:87503 [1,1,0,0,0,0|1,0,1]=4 241 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [1,1,0,0,0,0|1,0,0]=3 242 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [1,1,0,0,0,0|1,0,0]=3 243 B8R0.6 CCCCOC(=O)C=C CHEBI:3245 [1,1,0,0,0,0|0,0,1]=3 244 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [1,1,0,0,0,0|0,0,2]=4 245 B8R0.9 C(CC(=O)O)C(=O)C=O CHEBI:17204 [1,1,0,0,0,0|1,0,1]=4 246 B8R0.9 C(CC(=O)[O-])C(=O)C=O CHEBI:58055 [1,1,0,0,0,0|1,0,1]=4 247 B8R0.11 CCCCC(CC)C=O CHEBI:87809 [1,1,0,0,0,0|0,0,2]=4 248 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [1,1,0,0,0,0|1,0,1]=4 249 B8R0.5 CCCC(CC(=O)[O-])O CHEBI:20070 [1,1,0,0,0,0|1,0,1]=4 250 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [1,1,0,0,0,0|1,0,1]=4 251 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [1,1,0,0,0,0|1,0,1]=4 252 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [1,1,0,0,0,0|1,0,1]=4 253 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [1,1,0,0,0,0|1,0,1]=4 254 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [1,1,0,0,0,0|1,0,1]=4 255 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [1,1,0,0,0,0|1,0,1]=4 256 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [1,1,0,0,0,0|1,0,1]=4 257 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [1,1,0,0,0,0|1,0,1]=4 258 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [1,1,0,0,0,0|1,0,1]=4 259 B8R0.7 C(CCNC(=O)N)CN CHEBI:17902 [1,1,0,0,0,0|2,0,0]=4 260 B8R0.7 C(CCNC(=O)N)C[NH3+] CHEBI:58318 [1,1,0,0,0,0|2,0,0]=4 261 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [1,1,0,0,0,0|0,0,2]=4 262 B8R0.7 CC(=O)NCCCC=O CHEBI:7386 [1,1,0,0,0,0|1,0,1]=4 263 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [1,1,0,0,0,0|1,0,0]=3 264 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [1,1,0,0,0,0|1,0,0]=3 265 B8R0.7 CC(=O)OCCCC=C CHEBI:87515 [1,1,0,0,0,0|1,0,1]=4 266 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [1,1,0,0,0,0|1,0,0]=3 267 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [1,1,0,0,0,0|0,0,1]=3 268 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [1,1,0,0,0,0|1,0,1]=4 269 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [1,1,0,0,0,0|1,0,1]=4 270 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [1,1,0,0,0,0|0,0,1]=3 271 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [1,1,0,0,0,0|1,0,0]=3 272 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [1,1,0,0,0,0|1,0,0]=3 273 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [1,1,0,0,0,0|1,0,0]=3 274 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [1,1,0,0,0,0|0,0,1]=3 275 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [1,1,0,0,0,0|1,0,1]=4 276 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [1,1,0,0,0,0|1,0,1]=4 277 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [1,1,0,0,0,0|1,0,0]=3 278 B8R0.28 CC(CCC=C(C)C)O CHEBI:15833 [1,1,0,0,0,0|1,0,0]=3 279 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [1,1,0,0,0,0|1,0,1]=4 280 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [1,1,0,0,0,0|1,0,1]=4 281 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [1,1,0,0,0,0|1,0,1]=4 282 B8R0.2 CC(=O)C(=O)[C@H](CO)O CHEBI:29484 [1,1,0,0,0,0|1,0,0]=3 283 B8R0.2 CCC(C)C(=O)C(=O)O CHEBI:35932 [1,1,0,0,0,0|1,0,0]=3 284 B8R0.2 CCC(C)C(=O)C(=O)[O-] CHEBI:28654 [1,1,0,0,0,0|1,0,0]=3 285 B8R0.2 CC[C@@H](C)C(=O)C(=O)O CHEBI:28379 [1,1,0,0,0,0|1,0,0]=3 286 B8R0.2 CC[C@H](C)C(=O)C(=O)O CHEBI:15614 [1,1,0,0,0,0|1,0,0]=3 287 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] CHEBI:35146 [1,1,0,0,0,0|1,0,0]=3 288 B8R0.23 CC(=O)CC(=O)C(=O)O CHEBI:2424 [1,1,0,0,0,0|1,0,1]=4 289 B8R0.23 CC(=O)CC(=O)C(=O)[O-] CHEBI:15360 [1,1,0,0,0,0|1,0,1]=4 290 B8R0.23 CC(C)CC(=O)C(=O)O CHEBI:48430 [1,1,0,0,0,0|1,0,0]=3 291 B8R0.23 CC(C)CC(=O)C(=O)[O-] CHEBI:17865 [1,1,0,0,0,0|1,0,0]=3 292 B8R0.23 CC(CC(=O)C(=O)O)O CHEBI:17655 [1,1,0,0,0,0|1,0,0]=3 293 B8R0.23 CC(CC(=O)C(=O)[O-])O CHEBI:58222 [1,1,0,0,0,0|1,0,0]=3 294 B8R0.23 C[C@@H](CC(=O)C(=O)O)O CHEBI:73148 [1,1,0,0,0,0|1,0,0]=3 295 B8R0.23 C[C@@H](CC(=O)C(=O)[O-])O CHEBI:73143 [1,1,0,0,0,0|1,0,0]=3 296 B10R0.6 CCCCCC(=O)CC(=O)O CHEBI:44680 [0,1,0,0,0,1|1,0,0]=3 297 B10R0.96 CC(=O)CC(=O)CCC(=O)O CHEBI:87897 [0,1,0,0,0,1|1,0,1]=4 298 B10R0.56 C([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O CHEBI:28326 [0,2,0,0,0,0|2,0,0]=4 299 B10R0.82 CNC(=O)CCC(=O)C(=O)O CHEBI:37041 [0,2,0,0,0,0|1,0,1]=4 300 B10R0.82 CNC(=O)CCC(=O)C(=O)[O-] CHEBI:17738 [0,2,0,0,0,0|1,0,1]=4 301 B10R0.92 CP(=O)(CCC(=O)C(=O)O)O CHEBI:55526 [0,2,0,0,0,0|2,0,0]=4 302 B10R0.92 CP(=O)(CCC(=O)C(=O)[O-])O CHEBI:55527 [0,2,0,0,0,0|2,0,0]=4 303 B10R0.93 C[C@@H](C(=O)CC(=O)C(=O)O)O CHEBI:132125 [0,2,0,0,0,0|1,0,1]=4 304 B10R0.93 C[C@@H](C(=O)CC(=O)C(=O)[O-])O CHEBI:131847 [0,2,0,0,0,0|1,0,1]=4 305 B10R0.93 C[C@@H]([C@@H](CC(=O)C(=O)O)O)O CHEBI:18078 [0,2,0,0,0,0|1,0,0]=3 306 B10R0.93 C[C@@H]([C@@H](CC(=O)C(=O)[O-])O)O CHEBI:58371 [0,2,0,0,0,0|1,0,0]=3 307 B10R0.93 C[C@@H]([C@H](CC(=O)C(=O)O)O)O CHEBI:16950 [0,2,0,0,0,0|1,0,0]=3 308 B10R0.93 C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O CHEBI:37448 [0,2,0,0,0,0|1,0,0]=3 309 B10R0.93 C[C@H]([C@@H](CC(=O)C(=O)O)O)O CHEBI:18104 [0,2,0,0,0,0|1,0,0]=3 310 B10R0.93 C[C@H]([C@@H](CC(=O)C(=O)[O-])O)O CHEBI:58378 [0,2,0,0,0,0|1,0,0]=3 311 B10R0.83 COC(=O)[C@H](CCCCN)N CHEBI:21354 [0,2,0,0,0,0|1,0,1]=4 312 B10R0.86 CC(=O)[C@H](CCCSC)NC CHEBI:65237 [0,2,0,0,0,0|1,0,1]=4 313 B10R0.98 C(CC(=O)C(=O)O)CC(=O)O CHEBI:15753 [0,2,0,0,0,0|1,0,1]=4 314 B10R0.98 C(CC(=O)C(=O)[O-])CC(=O)[O-] CHEBI:57499 [0,2,0,0,0,0|1,0,1]=4 315 B10R0.98 CC(C)CCOC(=O)C(C)C CHEBI:87537 [0,2,0,0,0,0|1,0,1]=4 316 B10R0.98 CC(C)CCOC(=O)C(C)O CHEBI:87534 [0,2,0,0,0,0|0,0,2]=4 317 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,1,0,0|1,0,1]=4 318 B8R1.5 C1CCC(=O)C(=O)C1 CHEBI:41674 [1,0,0,1,0,0|0,0,0]=2 319 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [1,0,0,1,0,0|0,0,2]=4 320 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [1,0,0,1,0,0|1,0,0]=3 321 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [1,0,0,1,0,0|1,0,0]=3 322 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|1,0,1]=4 323 B8R1.7 C1CC(=NC1)C(=O)O CHEBI:36761 [1,0,0,1,0,0|2,0,0]=4 324 B8R1.7 C1CC(=NC1)C(=O)[O-] CHEBI:17425 [1,0,0,1,0,0|2,0,0]=4 325 B8R1.7 C1CC(=[NH+]C1)C(=O)[O-] CHEBI:39785 [1,0,0,1,0,0|2,0,0]=4 326 B8R1.7 CC(=O)C1=NCCC1 CHEBI:67125 [1,0,0,1,0,0|1,0,0]=3 327 B8R1.54 CN(C)C(=O)C1CC1 CHEBI:51459 [1,0,0,1,0,0|2,0,0]=4 328 B10R1.61 C1CCC(=O)C(C1)C(=O)O CHEBI:37375 [0,0,0,1,0,1|1,0,0]=3 329 B10R1.190 C=C1CC1CC(=O)C(=O)O CHEBI:133390 [0,1,0,1,0,0|1,0,1]=4 330 B10R1.205 CC(=C)C(=O)OCC1CO1 CHEBI:132844 [0,1,0,1,0,0|2,0,0]=4 331 B10R1.15 COC(=O)C1=CCCNC1 CHEBI:80754 [0,1,0,1,0,0|2,0,0]=4