0 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [0,0,0,0,0,0|1,0,1]=2 1 B8R1.4 C1CC(=O)NC(=O)C1 CHEBI:5435 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [0,0,0,0,0,0|1,0,2]=3 3 B8R1.4 C1CNC(=O)NC1=O CHEBI:15901 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.4 Cc1cccc(c1)C CHEBI:28488 [0,0,0,0,0,0|1,0,3]=4 5 B8R1.4 Cc1cccc(c1)O CHEBI:17231 [0,0,0,0,0,0|0,0,4]=4 6 B7R1.3 C1CC(=O)CC=C1 CHEBI:48952 [1,0,0,0,0,0|0,0,2]=3 7 B7R1.3 C1CC=CC(=O)C1 CHEBI:15977 [1,0,0,0,0,0|0,0,0]=1 8 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [1,0,0,0,0,0|0,0,2]=3 9 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [1,0,0,0,0,0|1,0,1]=3 10 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [1,0,0,0,0,0|1,0,1]=3 11 B7R1.3 Cc1ccccc1 CHEBI:17578 [1,0,0,0,0,0|0,0,3]=4 12 B7R1.3 Cc1ccccn1 CHEBI:50415 [1,0,0,0,0,0|1,0,2]=4 13 B7R1.3 Cc1cccnc1 CHEBI:39922 [1,0,0,0,0,0|1,0,2]=4 14 B7R1.3 Cc1ccncc1 CHEBI:32547 [1,0,0,0,0,0|1,0,2]=4 15 B7R1.3 c1c[nH]ccc1=O CHEBI:133125 [1,0,0,0,0,0|1,0,2]=4 16 B7R1.3 c1ccoc(=O)c1 CHEBI:37965 [1,0,0,0,0,0|1,0,2]=4 17 B7R1.3 c1coccc1=O CHEBI:37966 [1,0,0,0,0,0|1,0,2]=4 18 B9R1.2 Cc1cccc(c1)C=O CHEBI:28476 [0,1,0,0,0,0|0,0,3]=4 19 B9R1.34 C1C(CC(=O)C=C1O)O CHEBI:16370 [0,1,0,0,0,0|1,0,0]=2 20 B9R1.34 C1C(CC(=O)C=C1[O-])O CHEBI:77638 [0,1,0,0,0,0|1,0,0]=2 21 B9R1.34 Cc1cc(=O)[nH]c(=O)[nH]1 CHEBI:74733 [0,1,0,0,0,0|2,0,1]=4 22 B9R1.66 CC1(CCCC(=C1)O)C CHEBI:131397 [0,1,0,0,0,0|0,0,2]=3 23 B9R1.69 C1CC(=O)NC(=O)C1N CHEBI:133469 [0,1,0,0,0,0|2,0,0]=3 24 B9R1.69 C1CC(=O)NC(=O)C1[NH3+] CHEBI:133471 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.69 CC1CNC(=O)NC1=O CHEBI:27468 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.2 CCC(=O)CC(=O)O CHEBI:27401 [0,0,1,0,0,0|2,0,1]=4 27 B7R0.2 CCC(=O)CC(=O)[O-] CHEBI:20177 [0,0,1,0,0,0|2,0,1]=4 28 B7R0.2 C\C(=C/C(=O)OC)\O CHEBI:38726 [0,0,1,0,0,0|2,0,0]=3 29 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [0,0,1,0,0,0|1,0,2]=4 30 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [0,0,1,0,0,0|2,0,0]=3 31 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [0,0,1,0,0,0|2,0,0]=3 32 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [0,0,1,0,0,0|2,0,1]=4 33 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [0,0,1,0,0,0|2,0,1]=4 34 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [0,0,1,0,0,0|2,0,1]=4 35 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [0,0,1,0,0,0|2,0,1]=4 36 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [0,0,1,0,0,0|2,0,1]=4 37 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [0,0,1,0,0,0|2,0,1]=4 38 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [0,0,1,0,0,0|2,0,1]=4 39 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [0,0,1,0,0,0|2,0,1]=4 40 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [0,0,1,0,0,0|2,0,0]=3 41 B7R0.4 CC(C)CCOC=O CHEBI:31726 [0,0,1,0,0,0|1,0,2]=4 42 B7R0.4 CCCCCC(=O)C CHEBI:5672 [0,0,1,0,0,0|0,0,2]=3 43 B7R0.4 CCCCCC(=O)O CHEBI:30776 [0,0,1,0,0,0|1,0,1]=3 44 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [0,0,1,0,0,0|1,0,1]=3 45 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [0,0,1,0,0,0|1,0,1]=3 46 B7R0.4 CCCCOC(=O)C CHEBI:31328 [0,0,1,0,0,0|1,0,2]=4 47 B7R0.4 CNCCCC(=O)O CHEBI:37755 [0,0,1,0,0,0|2,0,0]=3 48 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [0,0,1,0,0,0|2,0,0]=3 49 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [0,0,1,0,0,0|2,0,0]=3 50 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [0,0,1,0,0,0|1,0,1]=3 51 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [0,0,1,0,0,0|1,0,1]=3 52 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [0,0,1,0,0,0|1,0,1]=3 53 B7R0.7 CCOC(=O)\C=C/C CHEBI:87334 [0,0,1,0,0,0|1,0,0]=2 54 B7R1.2 C1C(=O)NC(=O)N1 CHEBI:27612 [0,0,0,0,1,0|3,0,0]=4 55 B7R1.2 C1C(=O)NC(=O)S1 CHEBI:50992 [0,0,0,0,1,0|3,0,0]=4 56 B7R1.2 C1C(=O)SC(=O)N1 CHEBI:50993 [0,0,0,0,1,0|3,0,0]=4 57 B7R1.2 C1CC(=O)CC1=O CHEBI:41456 [0,0,0,0,1,0|1,0,1]=3 58 B7R1.2 C1CC(=O)NC1=O CHEBI:9307 [0,0,0,0,1,0|2,0,0]=3 59 B7R1.2 C1CC(=O)OC1=O CHEBI:36595 [0,0,0,0,1,0|2,0,0]=3 60 B7R1.2 C=C1CCC(=O)O1 CHEBI:36439 [0,0,0,0,1,0|1,0,1]=3 61 B7R1.2 CC1=CCC(=O)O1 CHEBI:36433 [0,0,0,0,1,0|1,0,1]=3 62 B7R1.2 CC1CCC(=C1)O CHEBI:111510 [0,0,0,0,1,0|0,0,2]=3 63 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [0,0,0,0,1,0|1,0,1]=3 64 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [0,0,0,0,1,0|1,0,1]=3 65 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [0,0,0,0,1,0|1,0,1]=3 66 B7R1.2 Cc1cc(no1)O CHEBI:5827 [0,0,0,0,1,0|2,0,1]=4 67 B7R1.4 C1COC(=O)C1N CHEBI:17289 [0,0,0,0,1,0|2,0,1]=4 68 B7R1.4 C1COC(=O)C1[NH3+] CHEBI:58093 [0,0,0,0,1,0|2,0,1]=4 69 B7R1.4 C1COC(=O)[C@@H]1N CHEBI:30657 [0,0,0,0,1,0|2,0,1]=4 70 B7R1.4 C1COC(=O)[C@H]1N CHEBI:30655 [0,0,0,0,1,0|2,0,1]=4 71 B7R1.4 C1COC(=O)[C@H]1[NH3+] CHEBI:58633 [0,0,0,0,1,0|2,0,1]=4 72 B7R1.4 C1CSC(=O)[C@H]1N CHEBI:60315 [0,0,0,0,1,0|2,0,1]=4 73 B7R1.4 C=C1CCOC1=O CHEBI:104120 [0,0,0,0,1,0|1,0,1]=3 74 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [0,0,0,0,1,0|1,0,1]=3 75 B7R1.4 CN1CCCC1=O CHEBI:7307 [0,0,0,0,1,0|1,0,0]=2 76 B9R1.48 C1CCC(=O)OC(C1)O CHEBI:17075 [0,0,0,0,0,1|2,0,1]=4 77 B6R0.1 CCC(=O)OCC CHEBI:41330 [1,0,1,0,0,0|1,0,1]=4 78 B6R0.1 CCOC(=O)C=O CHEBI:53275 [1,0,1,0,0,0|2,0,0]=4 79 B6R0.1 C\C(=C\C=O)\CO CHEBI:133364 [1,0,1,0,0,0|1,0,0]=3 80 B6R0.2 CC(=CC(=O)O)C CHEBI:37127 [1,0,1,0,0,0|1,0,0]=3 81 B6R0.2 CC(=O)CC(=O)C CHEBI:14750 [1,0,1,0,0,0|1,0,1]=4 82 B6R0.2 CC(=O)OC(=O)C CHEBI:36610 [1,0,1,0,0,0|2,0,0]=4 83 B6R0.2 CC(=O)[CH-]C(=O)C CHEBI:30395 [1,0,1,0,0,0|1,0,1]=4 84 B6R0.2 C\C(=C/C(=O)C)\N CHEBI:51695 [1,0,1,0,0,0|1,0,0]=3 85 B6R0.2 C\C(=C\C(=O)C)\N CHEBI:51692 [1,0,1,0,0,0|1,0,0]=3 86 B6R0.2 C\C(=C\C(=O)C)\N CHEBI:51693 [1,0,1,0,0,0|1,0,0]=3 87 B6R0.2 C\C(=C\C(=O)C)\O CHEBI:131370 [1,0,1,0,0,0|1,0,0]=3 88 B6R0.2 C\C(=C\C(=O)O)\O CHEBI:38871 [1,0,1,0,0,0|2,0,0]=4 89 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [1,0,1,0,0,0|2,0,0]=4 90 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [1,0,1,0,0,0|2,0,0]=4 91 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [1,0,1,0,0,0|2,0,0]=4 92 B6R0.4 C(CC(=O)[O-])C=O CHEBI:57706 [1,0,1,0,0,0|2,0,0]=4 93 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [1,0,1,0,0,0|2,0,0]=4 94 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [1,0,1,0,0,0|2,0,0]=4 95 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [1,0,1,0,0,0|2,0,0]=4 96 B6R0.4 C=CCCC(=O)O CHEBI:35936 [1,0,1,0,0,0|1,0,1]=4 97 B6R0.4 C=CCCC(=O)[O-] CHEBI:35935 [1,0,1,0,0,0|1,0,1]=4 98 B6R0.4 CC(=CCCN)C CHEBI:87502 [1,0,1,0,0,0|1,0,1]=4 99 B6R0.4 CC(=O)CCC=O CHEBI:87363 [1,0,1,0,0,0|1,0,0]=3 100 B6R0.4 CC(C)CCC=O CHEBI:17998 [1,0,1,0,0,0|0,0,2]=4 101 B6R0.4 CCCCC(=O)N CHEBI:16459 [1,0,1,0,0,0|1,0,0]=3 102 B6R0.4 CCCCC(=O)O CHEBI:17418 [1,0,1,0,0,0|1,0,0]=3 103 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [1,0,1,0,0,0|1,0,0]=3 104 B6R0.4 CCCOC(=O)C CHEBI:40116 [1,0,1,0,0,0|1,0,1]=4 105 B6R0.4 CCNCC(=O)O CHEBI:15620 [1,0,1,0,0,0|2,0,0]=4 106 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [1,0,1,0,0,0|2,0,0]=4 107 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [1,0,1,0,0,0|1,0,0]=3 108 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [1,0,1,0,0,0|1,0,0]=3 109 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [1,0,1,0,0,0|1,0,0]=3 110 B6R0.4 CSCCC(=O)O CHEBI:1438 [1,0,1,0,0,0|2,0,0]=4 111 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [1,0,1,0,0,0|2,0,0]=4 112 B6R0.4 C[S+](C)CCC=O CHEBI:74027 [1,0,1,0,0,0|1,0,1]=4 113 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [1,0,1,0,0,0|1,0,1]=4 114 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [1,0,1,0,0,0|1,0,1]=4 115 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [1,0,1,0,0,0|1,0,1]=4 116 B6R0.6 C(CC=O)CC=O CHEBI:64276 [1,0,1,0,0,0|1,0,0]=3 117 B6R0.6 CC#C\C=C/C=O CHEBI:51782 [1,0,1,0,0,0|0,0,2]=4 118 B6R0.6 CC#C\C=C\C=O CHEBI:51780 [1,0,1,0,0,0|0,0,2]=4 119 B6R0.6 CC#C\C=C\C=O CHEBI:51781 [1,0,1,0,0,0|0,0,2]=4 120 B6R0.6 CCCCCC=O CHEBI:88528 [1,0,1,0,0,0|0,0,1]=3 121 B6R0.6 CCCCNC=O CHEBI:84287 [1,0,1,0,0,0|1,0,1]=4 122 B6R0.6 CCC\C=C/C=O CHEBI:18554 [1,0,1,0,0,0|0,0,0]=2 123 B6R0.6 CCC\C=C\C=O CHEBI:19591 [1,0,1,0,0,0|0,0,0]=2 124 B6R0.6 CCC\C=C\C=O CHEBI:28913 [1,0,1,0,0,0|0,0,0]=2 125 B6R0.6 CC\C=C/CC=O CHEBI:23292 [1,0,1,0,0,0|0,0,2]=4 126 B6R0.6 CC\C=C/CCO CHEBI:28857 [1,0,1,0,0,0|1,0,1]=4 127 B6R0.6 CC\C=C\CC=O CHEBI:20030 [1,0,1,0,0,0|0,0,2]=4 128 B6R1.1 C1C=CC=CO1 CHEBI:35592 [2,0,0,0,0,0|1,0,1]=4 129 B6R1.1 C1CC=C=CC1 CHEBI:37612 [2,0,0,0,0,0|0,0,1]=3 130 B6R1.1 C1CC=CC=C1 CHEBI:37610 [2,0,0,0,0,0|0,0,1]=3 131 B6R1.1 C1CC=CNC1 CHEBI:47859 [2,0,0,0,0,0|1,0,0]=3 132 B6R1.1 C1CCC=CC1 CHEBI:36404 [2,0,0,0,0,0|0,0,1]=3 133 B6R1.1 C1CCN=CC1 CHEBI:47858 [2,0,0,0,0,0|1,0,1]=4 134 B6R1.1 C1CNCC=C1 CHEBI:47860 [2,0,0,0,0,0|1,0,1]=4 135 B8R0.2 CCC(C)C(=O)C(=O)O CHEBI:35932 [0,1,1,0,0,0|1,0,1]=4 136 B8R0.2 CCC(C)C(=O)C(=O)[O-] CHEBI:28654 [0,1,1,0,0,0|1,0,1]=4 137 B8R0.2 CC[C@@H](C)C(=O)C(=O)O CHEBI:28379 [0,1,1,0,0,0|1,0,1]=4 138 B8R0.2 CC[C@H](C)C(=O)C(=O)O CHEBI:15614 [0,1,1,0,0,0|1,0,1]=4 139 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] CHEBI:35146 [0,1,1,0,0,0|1,0,1]=4 140 B8R0.5 CCOC(=O)CC(C)C CHEBI:31571 [0,1,1,0,0,0|0,0,2]=4 141 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [0,1,1,0,0,0|0,0,2]=4 142 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [0,1,1,0,0,0|0,0,2]=4 143 B8R0.6 CCCCOC(=O)C=C CHEBI:3245 [0,1,1,0,0,0|1,0,1]=4 144 B8R0.7 C(CC=O)CNC(=N)N CHEBI:16671 [0,1,1,0,0,0|2,0,0]=4 145 B8R0.7 C(CC=O)CNC(=[NH2+])N CHEBI:57854 [0,1,1,0,0,0|2,0,0]=4 146 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [0,1,1,0,0,0|2,0,0]=4 147 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [0,1,1,0,0,0|1,0,1]=4 148 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [0,1,1,0,0,0|1,0,1]=4 149 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [0,1,1,0,0,0|1,0,1]=4 150 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [0,1,1,0,0,0|1,0,1]=4 151 B8R0.7 C(CCC(=O)[O-])CC=O CHEBI:18322 [0,1,1,0,0,0|2,0,0]=4 152 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [0,1,1,0,0,0|1,0,1]=4 153 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [0,1,1,0,0,0|1,0,1]=4 154 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [0,1,1,0,0,0|1,0,1]=4 155 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [0,1,1,0,0,0|1,0,1]=4 156 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [0,1,1,0,0,0|1,0,1]=4 157 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [0,1,1,0,0,0|0,0,2]=4 158 B8R0.7 CC(=O)NCCCC=O CHEBI:7386 [0,1,1,0,0,0|1,0,0]=3 159 B8R0.7 CC(=O)OCCCC=C CHEBI:87515 [0,1,1,0,0,0|0,0,2]=4 160 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [0,1,1,0,0,0|1,0,1]=4 161 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [0,1,1,0,0,0|0,0,2]=4 162 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [0,1,1,0,0,0|1,0,1]=4 163 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [0,1,1,0,0,0|1,0,1]=4 164 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [0,1,1,0,0,0|0,0,2]=4 165 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [0,1,1,0,0,0|0,0,2]=4 166 B8R0.8 C(C[C@@H](C(=O)O)N)C=O CHEBI:17232 [0,1,1,0,0,0|2,0,0]=4 167 B8R0.8 C(C[C@@H](C(=O)[O-])[NH3+])C=O CHEBI:58066 [0,1,1,0,0,0|2,0,0]=4 168 B8R0.8 CCCCC(C(=O)O)N CHEBI:36405 [0,1,1,0,0,0|1,0,1]=4 169 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [0,1,1,0,0,0|1,0,1]=4 170 B8R0.8 CCCCC(C(=O)[O-])O CHEBI:133738 [0,1,1,0,0,0|1,0,1]=4 171 B8R0.8 CCCC[C@@H](C(=O)O)N CHEBI:18347 [0,1,1,0,0,0|1,0,1]=4 172 B8R0.8 CCCC[C@@H](C(=O)[O-])N CHEBI:21203 [0,1,1,0,0,0|1,0,1]=4 173 B8R0.8 CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58455 [0,1,1,0,0,0|1,0,1]=4 174 B8R0.8 CCCC[C@H](C(=O)O)N CHEBI:42101 [0,1,1,0,0,0|1,0,1]=4 175 B8R0.8 CSCCC(C(=O)O)N CHEBI:16811 [0,1,1,0,0,0|2,0,0]=4 176 B8R0.8 CSCCC(C(=O)O)[NH3+] CHEBI:32646 [0,1,1,0,0,0|2,0,0]=4 177 B8R0.8 CSCCC(C(=O)[O-])N CHEBI:32644 [0,1,1,0,0,0|2,0,0]=4 178 B8R0.8 CSCCC(C(=O)[O-])[NH3+] CHEBI:64558 [0,1,1,0,0,0|2,0,0]=4 179 B8R0.8 CSCC[C@@H](C(=O)N)N CHEBI:21362 [0,1,1,0,0,0|2,0,0]=4 180 B8R0.8 CSCC[C@@H](C(=O)O)N CHEBI:16643 [0,1,1,0,0,0|2,0,0]=4 181 B8R0.8 CSCC[C@@H](C(=O)O)[NH3+] CHEBI:32632 [0,1,1,0,0,0|2,0,0]=4 182 B8R0.8 CSCC[C@@H](C(=O)[O-])N CHEBI:32631 [0,1,1,0,0,0|2,0,0]=4 183 B8R0.8 CSCC[C@@H](C(=O)[O-])[NH3+] CHEBI:57844 [0,1,1,0,0,0|2,0,0]=4 184 B8R0.8 CSCC[C@H](C(=O)O)N CHEBI:16867 [0,1,1,0,0,0|2,0,0]=4 185 B8R0.8 CSCC[C@H](C(=O)O)[NH3+] CHEBI:32638 [0,1,1,0,0,0|2,0,0]=4 186 B8R0.8 CSCC[C@H](C(=O)[O-])N CHEBI:32637 [0,1,1,0,0,0|2,0,0]=4 187 B8R0.8 CSCC[C@H](C(=O)[O-])[NH3+] CHEBI:57932 [0,1,1,0,0,0|2,0,0]=4 188 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [0,1,1,0,0,0|1,0,1]=4 189 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [0,1,1,0,0,0|1,0,1]=4 190 B8R0.8 C[Se]CCC(C(=O)O)N CHEBI:27585 [0,1,1,0,0,0|2,0,0]=4 191 B8R0.8 C[Se]CC[C@@H](C(=O)O)N CHEBI:30021 [0,1,1,0,0,0|2,0,0]=4 192 B8R0.8 C[Se]CC[C@@H](C(=O)[O-])[NH3+] CHEBI:62621 [0,1,1,0,0,0|2,0,0]=4 193 B8R0.8 C[Se]CC[C@H](C(=O)O)N CHEBI:30022 [0,1,1,0,0,0|2,0,0]=4 194 B8R0.9 C(CC(=O)O)[C@@H](C=O)N CHEBI:15757 [0,1,1,0,0,0|2,0,0]=4 195 B8R0.9 C(CC(=O)[O-])[C@@H](C=O)N CHEBI:11022 [0,1,1,0,0,0|2,0,0]=4 196 B8R0.9 C(CC(=O)[O-])[C@@H](C=O)[NH3+] CHEBI:57501 [0,1,1,0,0,0|2,0,0]=4 197 B8R0.9 C=CC(CCC(=O)O)N CHEBI:63638 [0,1,1,0,0,0|1,0,1]=4 198 B8R0.21 C[N+](C)(C)CCCC=O CHEBI:18020 [0,1,1,0,0,0|1,0,1]=4 199 B8R0.28 C(CC(=O)N)CC(=O)O CHEBI:24326 [0,1,1,0,0,0|2,0,0]=4 200 B8R0.28 C(CC(=O)N)CC(=O)[O-] CHEBI:35908 [0,1,1,0,0,0|2,0,0]=4 201 B8R0.28 C(CC(=O)O)CC(=O)O CHEBI:17859 [0,1,1,0,0,0|2,0,0]=4 202 B8R0.28 C(CC(=O)O)CC(=O)[O-] CHEBI:35907 [0,1,1,0,0,0|2,0,0]=4 203 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] CHEBI:30921 [0,1,1,0,0,0|2,0,0]=4 204 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [0,1,1,0,0,0|0,0,2]=4 205 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [0,1,1,0,0,0|1,0,0]=3 206 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [0,1,1,0,0,0|1,0,0]=3 207 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [0,1,1,0,0,0|1,0,1]=4 208 B8R0.28 CC(=O)NCCC(=O)O CHEBI:16682 [0,1,1,0,0,0|2,0,0]=4 209 B8R0.28 CC(=O)NCCC(=O)[O-] CHEBI:57857 [0,1,1,0,0,0|2,0,0]=4 210 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [0,1,1,0,0,0|1,0,1]=4 211 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [0,1,1,0,0,0|1,0,1]=4 212 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [0,1,1,0,0,0|1,0,1]=4 213 B8R0.1 CCCC(=O)NCCO CHEBI:85304 [0,1,1,0,0,0|1,0,1]=4 214 B8R0.1 CCOC(=O)CCSC CHEBI:87503 [0,1,1,0,0,0|1,0,1]=4 215 B8R1.5 C1CC(C(=O)NC1)N CHEBI:76341 [1,1,0,0,0,0|1,0,1]=4 216 B8R1.5 C1CCC(=O)C(=O)C1 CHEBI:41674 [1,1,0,0,0,0|0,0,1]=3 217 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [1,1,0,0,0,0|0,0,2]=4 218 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [0,1,0,0,1,0|1,0,1]=4 219 B8R1.1 c1c(o[nH]c1=O)CN CHEBI:7035 [0,1,0,0,1,0|2,0,0]=4 220 B8R1.18 CC1CC(=O)OC1=O CHEBI:87587 [0,1,0,0,1,0|2,0,0]=4 221 B8R1.50 C1CC(=O)N(C1=O)Br CHEBI:53174 [0,1,0,0,1,0|2,0,0]=4 222 B8R1.50 C1CC(=O)N(C1=O)Cl CHEBI:53203 [0,1,0,0,1,0|2,0,0]=4 223 B8R1.50 C1CC(=O)N(C1=O)I CHEBI:53204 [0,1,0,0,1,0|2,0,0]=4 224 B8R1.50 CC1=C(C(=O)CO1)O CHEBI:74456 [0,1,0,0,1,0|1,0,0]=3 225 B8R1.50 [*]C1=C(CCC1=O)[*] CHEBI:26335 [0,1,0,0,1,0|1,0,0]=3 226 B10R1.329 CC1=CC(=O)CC(C1)(C)C CHEBI:34800 [0,2,0,0,0,0|0,0,0]=2 227 B8R1.7 C1CC(N=C1)C(=O)O CHEBI:1372 [0,0,1,1,0,0|2,0,0]=4 228 B8R1.7 C1CC(N=C1)C(=O)[O-] CHEBI:15893 [0,0,1,1,0,0|2,0,0]=4 229 B8R1.7 C1C[C@@H](N=C1)C(=O)O CHEBI:36750 [0,0,1,1,0,0|2,0,0]=4 230 B8R1.7 C1C[C@@H](N=C1)C(=O)[O-] CHEBI:58667 [0,0,1,1,0,0|2,0,0]=4 231 B8R1.7 C1C[C@H](N=C1)C(=O)O CHEBI:371 [0,0,1,1,0,0|2,0,0]=4 232 B8R1.7 C1C[C@H](N=C1)C(=O)[O-] CHEBI:17388 [0,0,1,1,0,0|2,0,0]=4 233 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [0,0,1,1,0,0|1,0,1]=4 234 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [0,0,1,1,0,0|1,0,1]=4 235 B8R2.34 C1C[C@H]2C[C@@H]1C=C2 CHEBI:52286 [1,0,0,1,0,0|0,0,1]=3 236 B6R0.3 CC(=C)C(=O)OC CHEBI:34840 [0,0,1,0,1,0|1,0,1]=4 237 B6R0.3 CC(=O)C(=O)OC CHEBI:51850 [0,0,1,0,1,0|2,0,0]=4 238 B6R0.3 CC(C)C(=O)OC CHEBI:73689 [0,0,1,0,1,0|1,0,1]=4 239 B6R0.3 CCC(=C)C(=O)O CHEBI:84978 [0,0,1,0,1,0|1,0,1]=4 240 B6R0.3 CCC(=C)C(=O)[O-] CHEBI:84979 [0,0,1,0,1,0|1,0,1]=4 241 B6R0.3 CCC(=N)C(=O)O CHEBI:76872 [0,0,1,0,1,0|2,0,0]=4 242 B6R0.3 CCC(=O)C(=O)C CHEBI:52774 [0,0,1,0,1,0|1,0,0]=3 243 B6R0.3 CCC(=O)C(=O)O CHEBI:30831 [0,0,1,0,1,0|2,0,0]=4 244 B6R0.3 CCC(=O)C(=O)[O-] CHEBI:16763 [0,0,1,0,1,0|2,0,0]=4 245 B6R0.3 CCC(=[NH2+])C(=O)[O-] CHEBI:76545 [0,0,1,0,1,0|2,0,0]=4 246 B6R0.3 CCC(C)C(=O)O CHEBI:37070 [0,0,1,0,1,0|1,0,1]=4 247 B6R0.3 CCC(C)C(=O)[O-] CHEBI:48946 [0,0,1,0,1,0|1,0,1]=4 248 B6R0.3 CCC(C)C(=O)[O-] CHEBI:68632 [0,0,1,0,1,0|1,0,1]=4 249 B6R0.3 CC[C@@H](C)C(=O)O CHEBI:45525 [0,0,1,0,1,0|1,0,1]=4 250 B6R0.3 CC[C@H](C)C(=O)O CHEBI:38655 [0,0,1,0,1,0|1,0,1]=4 251 B6R0.3 C\C=C(/C)\C(=O)O CHEBI:36432 [0,0,1,0,1,0|1,0,1]=4 252 B6R0.3 C\C=C(/C)\C(=O)O CHEBI:9592 [0,0,1,0,1,0|1,0,1]=4 253 B6R0.3 C\C=C(\C)/C(=O)O CHEBI:36431 [0,0,1,0,1,0|1,0,1]=4 254 B6R1.2 C1C(=O)N=CN1 CHEBI:51023 [1,0,0,0,1,0|2,0,0]=4 255 B6R1.2 C1C(=O)NC=N1 CHEBI:28470 [1,0,0,0,1,0|2,0,0]=4 256 B6R1.2 C1C=CC(=O)O1 CHEBI:38118 [1,0,0,0,1,0|1,0,0]=3 257 B6R1.2 C1C=COC1=O CHEBI:38120 [1,0,0,0,1,0|1,0,1]=4 258 B6R1.2 C1CC(=O)NC1 CHEBI:36592 [1,0,0,0,1,0|1,0,0]=3 259 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [1,0,0,0,1,0|1,0,0]=3 260 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [1,0,0,0,1,0|0,0,1]=3 261 B6R1.2 C1CNC(=O)N1 CHEBI:37001 [1,0,0,0,1,0|2,0,0]=4 262 B6R1.2 C1COC(=O)N1 CHEBI:1237 [1,0,0,0,1,0|2,0,0]=4 263 B6R1.2 CC1=CCCO1 CHEBI:51677 [1,0,0,0,1,0|1,0,0]=3 264 B6R1.2 CC1=COCC1 CHEBI:51678 [1,0,0,0,1,0|1,0,0]=3 265 B6R1.2 CC1=NCCC1 CHEBI:78856 [1,0,0,0,1,0|1,0,0]=3 266 B6R1.2 CC1=NCCO1 CHEBI:53614 [1,0,0,0,1,0|2,0,0]=4 267 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [1,0,0,0,1,0|1,0,0]=3 268 B6R1.2 CC1COC=C1 CHEBI:51679 [1,0,0,0,1,0|1,0,1]=4 269 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [1,0,0,0,1,0|1,0,1]=4 270 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [1,0,0,0,1,0|1,0,1]=4 271 B6R1.2 C[C@@H]1COC=C1 CHEBI:51680 [1,0,0,0,1,0|1,0,1]=4 272 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [1,0,0,0,1,0|1,0,0]=3 273 B6R1.2 Cc1cccs1 CHEBI:35849 [1,0,0,0,1,0|1,0,1]=4 274 B6R1.2 Cc1ccsc1 CHEBI:37992 [1,0,0,0,1,0|1,0,1]=4 275 B6R1.2 c1c[nH]oc1=O CHEBI:76851 [1,0,0,0,1,0|2,0,0]=4