0 B8R0.7 C(CCC(=O)O)CC=O CHEBI:2490 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.7 C(CCC(=O)[O-])CC=O CHEBI:18322 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:32396 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.7 C(CCC(=O)[O-])CCN CHEBI:78395 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.7 C(CCC(=O)[O-])CCO CHEBI:32383 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.7 C(CCC(=O)[O-])CC[NH3+] CHEBI:57826 [0,0,0,0,0,0|2,0,0]=2 10 B8R0.7 C(CCNC(=N)N)CN CHEBI:17431 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.7 C(CCNC(=O)N)CN CHEBI:17902 [0,0,0,0,0,0|3,0,0]=3 12 B8R0.7 C(CCNC(=O)N)C[NH3+] CHEBI:58318 [0,0,0,0,0,0|3,0,0]=3 13 B8R0.7 C(CCNC(=[NH2+])N)C[NH3+] CHEBI:58145 [0,0,0,0,0,0|4,0,0]=4 14 B8R0.7 C(CO)\C=C\CC(=O)O CHEBI:49293 [0,0,0,0,0,0|2,0,2]=4 15 B8R0.7 C=CCCCCC(=O)O CHEBI:38363 [0,0,0,0,0,0|1,0,2]=3 16 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [0,0,0,0,0,0|0,0,2]=2 17 B8R0.7 CC(=O)NCCCC=O CHEBI:7386 [0,0,0,0,0,0|2,0,1]=3 18 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [0,0,0,0,0,0|2,0,0]=2 19 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [0,0,0,0,0,0|2,0,0]=2 20 B8R0.7 CC(=O)OCCCC=C CHEBI:87515 [0,0,0,0,0,0|1,0,2]=3 21 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [0,0,0,0,0,0|2,0,0]=2 22 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [0,0,0,0,0,0|0,0,4]=4 23 B8R0.7 CC(COCCOC)N CHEBI:63044 [0,0,0,0,0,0|3,0,1]=4 24 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [0,0,0,0,0,0|0,0,0]=0 25 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [0,0,0,0,0,0|1,0,0]=1 26 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [0,0,0,0,0,0|1,0,0]=1 27 B8R0.7 CCCCCCC(C)O CHEBI:37869 [0,0,0,0,0,0|0,0,2]=2 28 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [0,0,0,0,0,0|0,0,2]=2 29 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [0,0,0,0,0,0|0,0,2]=2 30 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [0,0,0,0,0,0|1,0,0]=1 31 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [0,0,0,0,0,0|1,0,2]=3 32 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [0,0,0,0,0,0|1,0,2]=3 33 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [0,0,0,0,0,0|1,0,2]=3 34 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [0,0,0,0,0,0|1,0,0]=1 35 B7R0.1 C(CCCN)CCN CHEBI:39618 [1,0,0,0,0,0|2,0,1]=4 36 B7R0.1 C(CCCO)CCO CHEBI:43078 [1,0,0,0,0,0|1,0,2]=4 37 B7R0.1 C(CCN)CCNO CHEBI:50440 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.1 CC=CCCC=CC CHEBI:111518 [1,0,0,0,0,0|0,0,3]=4 39 B7R0.1 CCCCCCC=C CHEBI:46708 [1,0,0,0,0,0|0,0,1]=2 40 B7R0.1 CCCCCCCC CHEBI:17590 [1,0,0,0,0,0|0,0,1]=2 41 B7R0.1 CCCCCON=O CHEBI:55344 [1,0,0,0,0,0|2,0,0]=3 42 B7R0.1 CCCCOCCO CHEBI:63921 [1,0,0,0,0,0|1,0,2]=4 43 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [1,0,0,0,0,0|0,0,2]=3 44 B7R0.1 CCCSSCCC CHEBI:45758 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.1 CCNCCNCC CHEBI:182290 [1,0,0,0,0,0|2,0,1]=4 46 B7R0.1 COCCOCCO CHEBI:44836 [1,0,0,0,0,0|3,0,0]=4 47 B7R0.4 C#CCCCC(=O)O CHEBI:73511 [1,0,0,0,0,0|1,0,2]=4 48 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [1,0,0,0,0,0|2,0,1]=4 49 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [1,0,0,0,0,0|2,0,1]=4 50 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,0,0,0,0,0|2,0,0]=3 51 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [1,0,0,0,0,0|2,0,0]=3 52 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,0,0,0,0,0|2,0,0]=3 53 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [1,0,0,0,0,0|2,0,0]=3 54 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,0,0,0,0|2,0,0]=3 55 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,0,0,0,0,0|2,0,0]=3 56 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [1,0,0,0,0,0|2,0,0]=3 57 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [1,0,0,0,0,0|2,0,0]=3 58 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,0,0,0,0,0|2,0,1]=4 59 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,0,0,0,0,0|2,0,0]=3 60 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,0,0,0,0,0|2,0,0]=3 61 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|0,0,0]=1 62 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,0,0,0,0|1,0,0]=2 63 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,0,0,0,0,0|1,0,0]=2 64 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,0,0,0,0,0|1,0,0]=2 65 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,0,0,0,0,0|0,0,2]=3 66 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,0,0,0,0,0|1,0,0]=2 67 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,0,0,0,0|1,0,2]=4 68 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,0,0,0,0|1,0,2]=4 69 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,0,0,0,0,0|1,0,2]=4 70 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [1,0,0,0,0,0|1,0,2]=4 71 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,0,0,0,0|0,0,2]=3 72 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [1,0,0,0,0,0|1,0,2]=4 73 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [1,0,0,0,0,0|1,0,2]=4 74 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,0,0,0,0,0|2,0,0]=3 75 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [1,0,0,0,0,0|2,0,0]=3 76 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [1,0,0,0,0,0|2,0,0]=3 77 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,0,0,0,0,0|1,0,2]=4 78 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,0,0,0,0,0|1,0,2]=4 79 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,0,0,0,0,0|1,0,2]=4 80 B9R0.1 CC(C)CCCC(C)CO CHEBI:83104 [0,1,0,0,0,0|2,0,1]=4 81 B9R0.1 CC(CCC=C(C)C)CO CHEBI:87594 [0,1,0,0,0,0|2,0,1]=4 82 B9R0.1 COC(=O)CCCC(=O)O CHEBI:86396 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.1 C[C@@H](CCCC(C)C)CO CHEBI:83008 [0,1,0,0,0,0|2,0,1]=4 84 B9R0.1 C[C@H](CCCC(C)C)CO CHEBI:83009 [0,1,0,0,0,0|2,0,1]=4 85 B9R0.2 C(CCCO)CCC(=O)O CHEBI:79112 [0,1,0,0,0,0|1,0,0]=2 86 B9R0.2 C(CCO)C\C=C\C(=O)O CHEBI:79161 [0,1,0,0,0,0|1,0,2]=4 87 B9R0.2 CCCCCC#CC(=O)O CHEBI:60295 [0,1,0,0,0,0|1,0,1]=3 88 B9R0.2 CCCCCCCC(=O)C CHEBI:77927 [0,1,0,0,0,0|0,0,0]=1 89 B9R0.2 CCCCCCCC(=O)O CHEBI:28837 [0,1,0,0,0,0|1,0,0]=2 90 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:132100 [0,1,0,0,0,0|1,0,0]=2 91 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:25646 [0,1,0,0,0,0|1,0,0]=2 92 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [0,1,0,0,0,0|0,0,2]=3 93 B9R0.2 CCCCCCOC(=O)C CHEBI:87510 [0,1,0,0,0,0|0,0,0]=1 94 B9R0.2 CCCCCSCC(=O)O CHEBI:65241 [0,1,0,0,0,0|1,0,0]=2 95 B9R0.2 CCCCC\C=C\C(=O)C CHEBI:133457 [0,1,0,0,0,0|0,0,1]=2 96 B9R0.2 CCCCC\C=C\C(=O)O CHEBI:86544 [0,1,0,0,0,0|1,0,1]=3 97 B9R0.2 CCOCCCOC(=O)C CHEBI:87294 [0,1,0,0,0,0|1,0,0]=2 98 B9R0.2 CCOCCOCC(=O)O CHEBI:131424 [0,1,0,0,0,0|2,0,0]=3 99 B9R0.2 CC\C=C/CCOC(=O)C CHEBI:61316 [0,1,0,0,0,0|0,0,2]=3 100 B9R0.2 COCCOCCC(=O)O CHEBI:67254 [0,1,0,0,0,0|2,0,0]=3 101 B9R0.2 CS(=O)CCCCN=C=S CHEBI:47807 [0,1,0,0,0,0|2,0,1]=4 102 B9R0.2 C[S@@](=O)CCCCN=C=S CHEBI:47808 [0,1,0,0,0,0|2,0,1]=4 103 B9R0.2 C[S@](=O)CCCCN=C=S CHEBI:47809 [0,1,0,0,0,0|2,0,1]=4 104 B9R0.4 C(C[C@@H](CC(=O)O)N)CN CHEBI:15613 [0,1,0,0,0,0|2,0,0]=3 105 B9R0.4 C(C[C@@H](CC(=O)[O-])[NH3+])C[NH3+] CHEBI:57434 [0,1,0,0,0,0|2,0,0]=3 106 B9R0.4 C(C[C@H](CC(=O)O)N)CN CHEBI:85040 [0,1,0,0,0,0|2,0,0]=3 107 B9R0.4 C(C[C@H](CC(=O)[O-])[NH3+])C[NH3+] CHEBI:84138 [0,1,0,0,0,0|2,0,0]=3 108 B9R0.4 CCCCC(CC(=O)O)O CHEBI:132838 [0,1,0,0,0,0|1,0,0]=2 109 B9R0.4 CCCC\C(=C\C(=O)O)\Br CHEBI:34329 [0,1,0,0,0,0|1,0,2]=4 110 B9R0.46 CCCCCCC(CO)O CHEBI:34056 [0,1,0,0,0,0|0,0,2]=3 111 B9R0.46 CCCCCC[C@@H](CO)O CHEBI:37873 [0,1,0,0,0,0|0,0,2]=3 112 B9R0.46 CCCCCC[C@H](CO)O CHEBI:37874 [0,1,0,0,0,0|0,0,2]=3 113 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [0,1,0,0,0,0|1,0,0]=2 114 B9R0.46 CCCC[SnH2]CC(CC)O CHEBI:22841 [0,1,0,0,0,0|1,0,2]=4 115 B9R0.46 CC[C@H](C)CCCCCO CHEBI:83010 [0,1,0,0,0,0|2,0,1]=4 116 B9R0.47 C(CC=O)CC(C(=O)O)N CHEBI:17027 [0,1,0,0,0,0|2,0,1]=4 117 B9R0.47 C(CC=O)CC(C(=O)[O-])[NH3+] CHEBI:57988 [0,1,0,0,0,0|2,0,1]=4 118 B9R0.47 C(CC=O)C[C@@H](C(=O)O)N CHEBI:17917 [0,1,0,0,0,0|2,0,1]=4 119 B9R0.47 C(CC=O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58321 [0,1,0,0,0,0|2,0,1]=4 120 B9R0.47 C(CCN)CC(=O)C(=O)O CHEBI:17534 [0,1,0,0,0,0|2,0,1]=4 121 B9R0.47 C(CCN)CC(C(=O)O)N CHEBI:25094 [0,1,0,0,0,0|2,0,0]=3 122 B9R0.47 C(CCN)CC(C(=O)[O-])N CHEBI:32563 [0,1,0,0,0,0|2,0,0]=3 123 B9R0.47 C(CCN)C[C@@H](C(=O)N)N CHEBI:6263 [0,1,0,0,0,0|2,0,0]=3 124 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:18019 [0,1,0,0,0,0|2,0,0]=3 125 B9R0.47 C(CCN)C[C@@H](C(=O)O)N CHEBI:53633 [0,1,0,0,0,0|2,0,0]=3 126 B9R0.47 C(CCN)C[C@@H](C(=O)[O-])N CHEBI:32550 [0,1,0,0,0,0|2,0,0]=3 127 B9R0.47 C(CCN)C[C@@H](C(=O)[O-])[NH3+] CHEBI:133538 [0,1,0,0,0,0|2,0,0]=3 128 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:16855 [0,1,0,0,0,0|2,0,0]=3 129 B9R0.47 C(CCN)C[C@H](C(=O)O)N CHEBI:53558 [0,1,0,0,0,0|2,0,0]=3 130 B9R0.47 C(CCN)C[C@H](C(=O)[O-])N CHEBI:32556 [0,1,0,0,0,0|2,0,0]=3 131 B9R0.47 C(CCO)CC(=O)C(=O)O CHEBI:28028 [0,1,0,0,0,0|2,0,1]=4 132 B9R0.47 C(CC[NH3+])CC(=O)C(=O)[O-] CHEBI:58183 [0,1,0,0,0,0|2,0,1]=4 133 B9R0.47 C(CC[NH3+])CC(C(=O)O)[NH3+] CHEBI:32565 [0,1,0,0,0,0|2,0,0]=3 134 B9R0.47 C(CC[NH3+])CC(C(=O)[O-])[NH3+] CHEBI:32564 [0,1,0,0,0,0|2,0,0]=3 135 B9R0.47 C(CC[NH3+])C[C@@H](C(=O)O)[NH3+] CHEBI:32552 [0,1,0,0,0,0|2,0,0]=3 136 B9R0.47 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+] CHEBI:32551 [0,1,0,0,0,0|2,0,0]=3 137 B9R0.47 C(CC[NH3+])C[C@H](C(=O)O)[NH3+] CHEBI:32558 [0,1,0,0,0,0|2,0,0]=3 138 B9R0.47 C(CC[NH3+])C[C@H](C(=O)[O-])[NH3+] CHEBI:32557 [0,1,0,0,0,0|2,0,0]=3 139 B9R0.47 C(COC[C@@H](C(=O)O)N)N CHEBI:72341 [0,1,0,0,0,0|3,0,0]=4 140 B9R0.47 C(CSC[C@@H](C(=O)O)N)N CHEBI:497734 [0,1,0,0,0,0|3,0,0]=4 141 B9R0.47 C(C[C@@H](C(=O)O)N)CNO CHEBI:79095 [0,1,0,0,0,0|3,0,0]=4 142 B9R0.47 C(C[C@@H](C(=O)[O-])[NH3+])CNO CHEBI:78275 [0,1,0,0,0,0|3,0,0]=4 143 B9R0.47 CC(C(=O)O)OCCOC CHEBI:67255 [0,1,0,0,0,0|3,0,0]=4 144 B9R0.47 CCCCCC(C(=O)O)N CHEBI:64304 [0,1,0,0,0,0|1,0,0]=2 145 B9R0.47 CCCCCC(C(=O)O)O CHEBI:73752 [0,1,0,0,0,0|1,0,0]=2 146 B9R0.47 CCCCCC(C(=O)[O-])[NH3+] CHEBI:133223 [0,1,0,0,0,0|1,0,0]=2 147 B9R0.47 CCCCC[C@@H](C(=O)O)N CHEBI:40682 [0,1,0,0,0,0|1,0,0]=2 148 B9R0.47 CCCCC[C@H](C(=O)O)N CHEBI:73738 [0,1,0,0,0,0|1,0,0]=2 149 B9R0.47 CCSCCC(C(=O)O)N CHEBI:68662 [0,1,0,0,0,0|2,0,0]=3 150 B9R0.47 CCSCC[C@@H](C(=O)O)N CHEBI:4886 [0,1,0,0,0,0|2,0,0]=3 151 B9R0.47 CCSCC[C@H](C(=O)O)N CHEBI:68663 [0,1,0,0,0,0|2,0,0]=3 152 B9R0.47 CSCCCC(=O)C(=O)O CHEBI:50260 [0,1,0,0,0,0|2,0,1]=4 153 B9R0.47 CSCCCC(=O)C(=O)[O-] CHEBI:58815 [0,1,0,0,0,0|2,0,1]=4 154 B9R0.47 CSCCCC(C(=O)O)N CHEBI:50707 [0,1,0,0,0,0|2,0,0]=3 155 B9R0.47 CSCCCC(C(=O)[O-])N CHEBI:62936 [0,1,0,0,0,0|2,0,0]=3 156 B9R0.47 CSCCC[C@@H](C(=O)O)N CHEBI:50708 [0,1,0,0,0,0|2,0,0]=3 157 B9R0.47 CSCCC[C@H](C(=O)O)N CHEBI:50709 [0,1,0,0,0,0|2,0,0]=3 158 B9R0.48 CCCC(=O)NCC(=O)O CHEBI:89963 [0,1,0,0,0,0|2,0,1]=4 159 B9R0.48 CCCC(=O)NCC(=O)[O-] CHEBI:132937 [0,1,0,0,0,0|2,0,1]=4 160 B9R0.55 C(CCC(=O)O)CC(=O)N CHEBI:59042 [0,1,0,0,0,0|2,0,1]=4 161 B9R0.55 C(CCC(=O)O)CC(=O)O CHEBI:30832 [0,1,0,0,0,0|2,0,1]=4 162 B9R0.55 C(CCC(=O)[O-])CC(=O)O CHEBI:30833 [0,1,0,0,0,0|2,0,1]=4 163 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] CHEBI:17128 [0,1,0,0,0,0|2,0,1]=4 164 B9R0.55 CC(=O)NCCCC(=O)O CHEBI:17645 [0,1,0,0,0,0|2,0,1]=4 165 B9R0.55 CC(=O)NCCCC(=O)[O-] CHEBI:11951 [0,1,0,0,0,0|2,0,1]=4 166 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [0,1,0,0,0,0|1,0,0]=2 167 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [0,1,0,0,0,0|1,0,0]=2 168 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [0,1,0,0,0,0|1,0,0]=2 169 B9R0.55 C[C@H](CC\C=C\C(=O)O)O CHEBI:78831 [0,1,0,0,0,0|1,0,2]=4 170 B9R1.6 C1CC(CNC1)C(=O)N CHEBI:60116 [0,0,0,1,0,0|2,0,0]=3 171 B9R1.6 C1CC(CNC1)C(=O)O CHEBI:116931 [0,0,0,1,0,0|2,0,0]=3 172 B9R1.6 C1CC=NC(C1)C(=O)O CHEBI:49015 [0,0,0,1,0,0|2,0,1]=4 173 B9R1.6 C1CC=NC(C1)C(=O)[O-] CHEBI:16987 [0,0,0,1,0,0|2,0,1]=4 174 B9R1.6 C1CC=N[C@@H](C1)C(=O)O CHEBI:49014 [0,0,0,1,0,0|2,0,1]=4 175 B9R1.6 C1CC=N[C@@H](C1)C(=O)[O-] CHEBI:58769 [0,0,0,1,0,0|2,0,1]=4 176 B9R1.6 C1CCC(CC1)C(=O)O CHEBI:36096 [0,0,0,1,0,0|1,0,0]=2 177 B9R1.6 C1CCC(CC1)C(=O)[O-] CHEBI:27804 [0,0,0,1,0,0|1,0,0]=2 178 B9R1.6 C1CCC(CC1)[N+](=O)[O-] CHEBI:74164 [0,0,0,1,0,0|2,0,0]=3 179 B9R1.6 C1CCN=C(C1)C(=O)O CHEBI:30912 [0,0,0,1,0,0|2,0,1]=4 180 B9R1.6 C1CCN=C(C1)C(=O)[O-] CHEBI:16187 [0,0,0,1,0,0|2,0,1]=4 181 B9R1.6 C1CCNC(C1)C(=O)O CHEBI:17964 [0,0,0,1,0,0|2,0,0]=3 182 B9R1.6 C1CCNC(C1)C(=O)[O-] CHEBI:36110 [0,0,0,1,0,0|2,0,0]=3 183 B9R1.6 C1CCN[C@@H](C1)C(=O)O CHEBI:30913 [0,0,0,1,0,0|2,0,0]=3 184 B9R1.6 C1CCN[C@@H](C1)C(=O)[O-] CHEBI:30633 [0,0,0,1,0,0|2,0,0]=3 185 B9R1.6 C1CCN[C@H](C1)C(=O)O CHEBI:41582 [0,0,0,1,0,0|2,0,0]=3 186 B9R1.6 C1CCN[C@H](C1)C(=O)[O-] CHEBI:18703 [0,0,0,1,0,0|2,0,0]=3 187 B9R1.6 C1CC[NH+]=C(C1)C(=O)[O-] CHEBI:77631 [0,0,0,1,0,0|2,0,1]=4 188 B9R1.6 C1CC[NH2+][C@@H](C1)C(=O)[O-] CHEBI:61185 [0,0,0,1,0,0|2,0,0]=3 189 B9R1.6 C1CN(CCN1)C(=O)O CHEBI:41221 [0,0,0,1,0,0|3,0,0]=4 190 B9R1.6 C1CNC[C@@H]([NH2+]1)C(=O)[O-] CHEBI:58917 [0,0,0,1,0,0|3,0,0]=4 191 B9R1.6 C1CNC[C@H]([NH2+]1)C(=O)[O-] CHEBI:58920 [0,0,0,1,0,0|3,0,0]=4 192 B9R1.6 C1CN[C@@H](CN1)C(=O)N CHEBI:55391 [0,0,0,1,0,0|3,0,0]=4 193 B9R1.6 C1CN[C@@H](CN1)C(=O)O CHEBI:55392 [0,0,0,1,0,0|3,0,0]=4 194 B9R1.6 C1CN[C@@H](CN1)C(=O)[O-] CHEBI:55393 [0,0,0,1,0,0|3,0,0]=4 195 B9R1.6 C1CN[C@@H](C[NH2+]1)C(=O)N CHEBI:58919 [0,0,0,1,0,0|3,0,0]=4 196 B9R1.6 C1CN[C@H](CN1)C(=O)N CHEBI:55356 [0,0,0,1,0,0|3,0,0]=4 197 B9R1.6 C1CN[C@H](CN1)C(=O)O CHEBI:55357 [0,0,0,1,0,0|3,0,0]=4 198 B9R1.6 C1CN[C@H](CN1)C(=O)[O-] CHEBI:55358 [0,0,0,1,0,0|3,0,0]=4 199 B9R1.6 C1CN[C@H](C[NH2+]1)C(=O)N CHEBI:58916 [0,0,0,1,0,0|3,0,0]=4 200 B9R1.6 C1CSC(CN1)C(=O)O CHEBI:36396 [0,0,0,1,0,0|3,0,0]=4 201 B9R1.6 C1CSCC(N1)C(=O)O CHEBI:17195 [0,0,0,1,0,0|3,0,0]=4 202 B9R1.6 C1CSCC(N1)C(=O)[O-] CHEBI:15237 [0,0,0,1,0,0|3,0,0]=4 203 B9R1.6 C1CSCC([NH2+]1)C(=O)[O-] CHEBI:58047 [0,0,0,1,0,0|3,0,0]=4 204 B9R1.6 C1CSC[C@@H](N1)C(=O)O CHEBI:36395 [0,0,0,1,0,0|3,0,0]=4 205 B9R1.6 C1CSC[C@H](N1)C(=O)O CHEBI:36394 [0,0,0,1,0,0|3,0,0]=4 206 B9R1.6 C1C[C@@H](CNC1)C(=O)N CHEBI:60115 [0,0,0,1,0,0|2,0,0]=3 207 B9R1.6 C1C[C@@H](CNC1)C(=O)O CHEBI:222169 [0,0,0,1,0,0|2,0,0]=3 208 B9R1.6 C1C[C@H](CNC1)C(=O)N CHEBI:60113 [0,0,0,1,0,0|2,0,0]=3 209 B9R1.6 C1C[C@H](CNC1)C(=O)O CHEBI:221278 [0,0,0,1,0,0|2,0,0]=3 210 B9R1.6 C1C[C@H](C[NH2+]C1)C(=O)N CHEBI:60118 [0,0,0,1,0,0|2,0,0]=3 211 B9R1.6 C1C[C@H](C[NH2+]C1)C(=O)[O-] CHEBI:60120 [0,0,0,1,0,0|2,0,0]=3 212 B9R1.6 CC(=O)C1=CCCCN1 CHEBI:59534 [0,0,0,1,0,0|1,0,2]=4 213 B9R1.6 CC(=O)C1=NCCCC1 CHEBI:59533 [0,0,0,1,0,0|1,0,1]=3 214 B9R1.6 CC(=O)N1CCCCC1 CHEBI:36591 [0,0,0,1,0,0|1,0,0]=2 215 B9R1.6 CN(C)C1CCCCC1 CHEBI:59022 [0,0,0,1,0,0|2,0,0]=3 216 B9R1.7 CCOC1CCC(=O)O1 CHEBI:87307 [0,0,0,1,0,0|2,0,0]=3 217 B9R1.16 C=CCCCC1CC1=C CHEBI:131418 [0,0,0,1,0,0|1,0,2]=4 218 B9R1.41 C1CNC(C1O)C(=O)O CHEBI:64368 [0,0,0,1,0,0|3,0,0]=4 219 B9R1.41 C1CN[C@@H](C1O)C(=O)O CHEBI:20056 [0,0,0,1,0,0|3,0,0]=4 220 B9R1.41 C1CN[C@@H]([C@@H]1O)C(=O)O CHEBI:55479 [0,0,0,1,0,0|3,0,0]=4 221 B9R1.41 C1CN[C@@H]([C@H]1O)C(=O)O CHEBI:16889 [0,0,0,1,0,0|3,0,0]=4 222 B9R1.41 C1CN[C@H]([C@@H]1O)C(=O)O CHEBI:70756 [0,0,0,1,0,0|3,0,0]=4 223 B9R1.41 C1CN[C@H]([C@H]1O)C(=O)O CHEBI:88157 [0,0,0,1,0,0|3,0,0]=4 224 B9R1.41 C1C[NH2+][C@@H]([C@@H]1O)C(=O)[O-] CHEBI:60041 [0,0,0,1,0,0|3,0,0]=4 225 B9R1.41 C1C[NH2+][C@@H]([C@H]1O)C(=O)[O-] CHEBI:57938 [0,0,0,1,0,0|3,0,0]=4 226 B9R1.41 C1C[NH2+][C@H]([C@H]1O)C(=O)[O-] CHEBI:87840 [0,0,0,1,0,0|3,0,0]=4 227 B9R1.41 CN1CCC[C@H]1C(=O)O CHEBI:90344 [0,0,0,1,0,0|2,0,0]=3 228 B9R1.41 C[NH+]1CCC[C@H]1C(=O)[O-] CHEBI:133743 [0,0,0,1,0,0|2,0,0]=3 229 B9R1.48 C1CCC(=O)OC(C1)O CHEBI:17075 [0,0,0,1,0,0|2,0,0]=3 230 B6R0.6 C(CC=O)CC=O CHEBI:64276 [2,0,0,0,0,0|1,0,1]=4 231 B6R0.6 C(CCN)CCN CHEBI:18127 [2,0,0,0,0,0|2,0,0]=4 232 B6R0.6 C(CCN)CCN CHEBI:64701 [2,0,0,0,0,0|2,0,0]=4 233 B6R0.6 C(CC[NH3+])CC[NH3+] CHEBI:58384 [2,0,0,0,0,0|2,0,0]=4 234 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|0,0,0]=2 235 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|0,0,0]=2 236 B6R0.6 CCCCCCN CHEBI:5712 [2,0,0,0,0,0|1,0,0]=3 237 B6R0.6 CCCCCCO CHEBI:87393 [2,0,0,0,0,0|0,0,1]=3 238 B6R0.6 CCCCN=C=O CHEBI:136519 [2,0,0,0,0,0|1,0,1]=4 239 B6R0.6 CCCCNC=O CHEBI:84287 [2,0,0,0,0,0|1,0,0]=3 240 B6R0.6 CCC\C=C/C=O CHEBI:18554 [2,0,0,0,0,0|0,0,2]=4 241 B6R0.6 CCC\C=C\C=O CHEBI:19591 [2,0,0,0,0,0|0,0,2]=4 242 B6R0.6 CCC\C=C\C=O CHEBI:28913 [2,0,0,0,0,0|0,0,2]=4 243 B6R0.6 CCOCCCO CHEBI:87489 [2,0,0,0,0,0|1,0,1]=4 244 B6R0.6 CC\C=C/CC=O CHEBI:23292 [2,0,0,0,0,0|0,0,2]=4 245 B6R0.6 CC\C=C\CC=O CHEBI:20030 [2,0,0,0,0,0|0,0,2]=4 246 B6R0.6 CNCCCCN CHEBI:17166 [2,0,0,0,0,0|2,0,0]=4 247 B6R0.6 C[NH2+]CCCC[NH3+] CHEBI:58039 [2,0,0,0,0,0|2,0,0]=4 248 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [2,0,0,0,0,0|2,0,0]=4 249 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|2,0,0]=4 250 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [2,0,0,0,0,0|2,0,0]=4 251 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [2,0,0,0,0,0|2,0,0]=4 252 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [2,0,0,0,0,0|2,0,0]=4 253 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|1,0,1]=4 254 B6R0.4 CC(=O)NCCO CHEBI:74687 [2,0,0,0,0,0|2,0,0]=4 255 B6R0.4 CC(=O)NCCS CHEBI:74410 [2,0,0,0,0,0|2,0,0]=4 256 B6R0.4 CC(=O)SCCN CHEBI:17853 [2,0,0,0,0,0|2,0,0]=4 257 B6R0.4 CC(=O)SCC[NH3+] CHEBI:58295 [2,0,0,0,0,0|2,0,0]=4 258 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|1,0,0]=3 259 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|1,0,0]=3 260 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|1,0,0]=3 261 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|2,0,0]=4 262 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|1,0,0]=3 263 B6R0.4 CCNCC(=O)O CHEBI:15620 [2,0,0,0,0,0|2,0,0]=4 264 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [2,0,0,0,0,0|2,0,0]=4 265 B6R0.4 CSCCC(=O)O CHEBI:1438 [2,0,0,0,0,0|2,0,0]=4 266 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [2,0,0,0,0,0|2,0,0]=4 267 B8R0.1 CCOC(=O)CCC=O CHEBI:87282 [1,1,0,0,0,0|1,0,1]=4 268 B8R0.4 CCCCCCCC=C CHEBI:77443 [1,1,0,0,0,0|0,0,1]=3 269 B8R0.4 CCCCCCCC=O CHEBI:17935 [1,1,0,0,0,0|0,0,0]=2 270 B8R0.4 CCCCCCCCC CHEBI:32892 [1,1,0,0,0,0|0,0,1]=3 271 B8R0.4 CCCCCCCCN CHEBI:7728 [1,1,0,0,0,0|0,0,1]=3 272 B8R0.4 CCCCCCCCO CHEBI:16188 [1,1,0,0,0,0|0,0,1]=3 273 B8R0.4 CCCCCCN=C=O CHEBI:59058 [1,1,0,0,0,0|0,0,1]=3 274 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [1,1,0,0,0,0|0,0,1]=3 275 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [1,1,0,0,0,0|0,0,1]=3 276 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [1,1,0,0,0,0|0,0,1]=3 277 B8R0.4 COCCOCCOC CHEBI:46784 [1,1,0,0,0,0|2,0,0]=4 278 B8R0.4 CSCCCC\C=N\O CHEBI:50700 [1,1,0,0,0,0|1,0,1]=4 279 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [1,1,0,0,0,0|1,0,1]=4 280 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [1,1,0,0,0,0|1,0,1]=4 281 B8R0.6 CCCCCC(C=C)O CHEBI:34118 [1,1,0,0,0,0|0,0,1]=3 282 B8R0.6 CCCCCC(CC)O CHEBI:80945 [1,1,0,0,0,0|0,0,1]=3 283 B8R0.6 CCCCC[C@@H](C=C)O CHEBI:46735 [1,1,0,0,0,0|0,0,1]=3 284 B8R0.6 CCCCC[C@H](C=C)O CHEBI:39932 [1,1,0,0,0,0|0,0,1]=3 285 B8R0.5 CCCC(=O)CC(=O)O CHEBI:28422 [1,1,0,0,0,0|1,0,1]=4 286 B8R0.5 CCCC(=O)CC(=O)[O-] CHEBI:37030 [1,1,0,0,0,0|1,0,1]=4 287 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [1,1,0,0,0,0|1,0,0]=3 288 B8R0.5 CCCC(CC(=O)[O-])O CHEBI:20070 [1,1,0,0,0,0|1,0,0]=3 289 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [1,1,0,0,0,0|1,0,0]=3 290 B8R0.8 C(CC(C(=O)O)N)CN CHEBI:18257 [1,1,0,0,0,0|2,0,0]=4 291 B8R0.8 C(CC(C(=O)O)[NH3+])C[NH3+] CHEBI:46913 [1,1,0,0,0,0|2,0,0]=4 292 B8R0.8 C(CC(C(=O)[O-])N)CN CHEBI:32964 [1,1,0,0,0,0|2,0,0]=4 293 B8R0.8 C(CC(C(=O)[O-])[NH3+])C[NH3+] CHEBI:46912 [1,1,0,0,0,0|2,0,0]=4 294 B8R0.8 C(C[C@@H](C(=O)O)N)CN CHEBI:15729 [1,1,0,0,0,0|2,0,0]=4 295 B8R0.8 C(C[C@@H](C(=O)O)[NH3+])C[NH3+] CHEBI:44667 [1,1,0,0,0,0|2,0,0]=4 296 B8R0.8 C(C[C@@H](C(=O)[O-])N)CN CHEBI:46914 [1,1,0,0,0,0|2,0,0]=4 297 B8R0.8 C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:46911 [1,1,0,0,0,0|2,0,0]=4 298 B8R0.8 C(C[C@H](C(=O)O)N)CN CHEBI:16176 [1,1,0,0,0,0|2,0,0]=4 299 B8R0.8 C(C[C@H](C(=O)[O-])[NH3+])C[NH3+] CHEBI:57668 [1,1,0,0,0,0|2,0,0]=4 300 B8R0.8 CC(=O)N(CCCN)O CHEBI:74403 [1,1,0,0,0,0|2,0,0]=4 301 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [1,1,0,0,0,0|1,0,1]=4 302 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [1,1,0,0,0,0|1,0,1]=4 303 B8R0.8 CCCCC(C(=O)O)N CHEBI:36405 [1,1,0,0,0,0|1,0,0]=3 304 B8R0.8 CCCCC(C(=O)O)O CHEBI:86542 [1,1,0,0,0,0|1,0,0]=3 305 B8R0.8 CCCCC(C(=O)[O-])O CHEBI:133738 [1,1,0,0,0,0|1,0,0]=3 306 B8R0.8 CCCC[C@@H](C(=O)O)N CHEBI:18347 [1,1,0,0,0,0|1,0,0]=3 307 B8R0.8 CCCC[C@@H](C(=O)[O-])N CHEBI:21203 [1,1,0,0,0,0|1,0,0]=3 308 B8R0.8 CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58455 [1,1,0,0,0,0|1,0,0]=3 309 B8R0.8 CCCC[C@H](C(=O)O)N CHEBI:42101 [1,1,0,0,0,0|1,0,0]=3 310 B8R0.8 CSCCC(C(=O)O)N CHEBI:16811 [1,1,0,0,0,0|2,0,0]=4 311 B8R0.8 CSCCC(C(=O)O)[NH3+] CHEBI:32646 [1,1,0,0,0,0|2,0,0]=4 312 B8R0.8 CSCCC(C(=O)[O-])N CHEBI:32644 [1,1,0,0,0,0|2,0,0]=4 313 B8R0.8 CSCCC(C(=O)[O-])[NH3+] CHEBI:64558 [1,1,0,0,0,0|2,0,0]=4 314 B8R0.8 CSCC[C@@H](C(=O)N)N CHEBI:21362 [1,1,0,0,0,0|2,0,0]=4 315 B8R0.8 CSCC[C@@H](C(=O)O)N CHEBI:16643 [1,1,0,0,0,0|2,0,0]=4 316 B8R0.8 CSCC[C@@H](C(=O)O)[NH3+] CHEBI:32632 [1,1,0,0,0,0|2,0,0]=4 317 B8R0.8 CSCC[C@@H](C(=O)[O-])N CHEBI:32631 [1,1,0,0,0,0|2,0,0]=4 318 B8R0.8 CSCC[C@@H](C(=O)[O-])[NH3+] CHEBI:57844 [1,1,0,0,0,0|2,0,0]=4 319 B8R0.8 CSCC[C@H](C(=O)O)N CHEBI:16867 [1,1,0,0,0,0|2,0,0]=4 320 B8R0.8 CSCC[C@H](C(=O)O)[NH3+] CHEBI:32638 [1,1,0,0,0,0|2,0,0]=4 321 B8R0.8 CSCC[C@H](C(=O)[O-])N CHEBI:32637 [1,1,0,0,0,0|2,0,0]=4 322 B8R0.8 CSCC[C@H](C(=O)[O-])[NH3+] CHEBI:57932 [1,1,0,0,0,0|2,0,0]=4 323 B8R0.8 C[Se]CCC(C(=O)O)N CHEBI:27585 [1,1,0,0,0,0|2,0,0]=4 324 B8R0.8 C[Se]CC[C@@H](C(=O)O)N CHEBI:30021 [1,1,0,0,0,0|2,0,0]=4 325 B8R0.8 C[Se]CC[C@@H](C(=O)[O-])[NH3+] CHEBI:62621 [1,1,0,0,0,0|2,0,0]=4 326 B8R0.8 C[Se]CC[C@H](C(=O)O)N CHEBI:30022 [1,1,0,0,0,0|2,0,0]=4 327 B8R0.9 CCC(C)COC(=O)C CHEBI:50585 [1,1,0,0,0,0|1,0,0]=3 328 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [1,1,0,0,0,0|0,0,2]=4 329 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [1,1,0,0,0,0|1,0,1]=4 330 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [1,1,0,0,0,0|1,0,1]=4 331 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [1,1,0,0,0,0|1,0,1]=4 332 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [1,1,0,0,0,0|1,0,0]=3 333 B8R0.28 CC(CCC=C(C)C)O CHEBI:15833 [1,1,0,0,0,0|1,0,1]=4 334 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [1,1,0,0,0,0|1,0,0]=3 335 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [1,1,0,0,0,0|1,0,0]=3 336 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [1,1,0,0,0,0|1,0,0]=3 337 B10R0.3 CC(CCC=C(C)C)CCO CHEBI:50462 [0,2,0,0,0,0|1,0,1]=4 338 B10R0.3 CCCC(CCOC(=O)C)S CHEBI:77818 [0,2,0,0,0,0|0,0,0]=2 339 B10R0.3 C[C@@H](CCC=C(C)C)CCO CHEBI:88 [0,2,0,0,0,0|1,0,1]=4 340 B10R0.3 C[C@H](CCC=C(C)C)CCO CHEBI:10360 [0,2,0,0,0,0|1,0,1]=4 341 B10R0.65 CCC(C)(CCCC(C)C)O CHEBI:84242 [0,2,0,0,0,0|1,0,1]=4 342 B10R0.82 C(CC(C(=O)O)N)C(CN)O CHEBI:60175 [0,2,0,0,0,0|2,0,0]=4 343 B10R0.82 C(CC(C(=O)[O-])N)C(CN)O CHEBI:62979 [0,2,0,0,0,0|2,0,0]=4 344 B10R0.82 C(CC(C(=O)[O-])[NH3+])C(C[NH3+])O CHEBI:133574 [0,2,0,0,0,0|2,0,0]=4 345 B10R0.82 C(C[C@@H](C(=O)O)N)[C@@H](CN)O CHEBI:64035 [0,2,0,0,0,0|2,0,0]=4 346 B10R0.82 C(C[C@@H](C(=O)O)N)[C@H](CN)O CHEBI:18040 [0,2,0,0,0,0|2,0,0]=4 347 B10R0.82 C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O CHEBI:58357 [0,2,0,0,0,0|2,0,0]=4 348 B10R0.82 C(C[C@H](C(=O)O)N)[C@H](CN)O CHEBI:64316 [0,2,0,0,0,0|2,0,0]=4 349 B10R0.4 C(CCCC(=O)O)CCCO CHEBI:79162 [0,2,0,0,0,0|1,0,0]=3 350 B10R0.4 CCCCCCCCC(=O)C CHEBI:77929 [0,2,0,0,0,0|0,0,0]=2 351 B10R0.4 CCCCCCCCC(=O)O CHEBI:29019 [0,2,0,0,0,0|1,0,0]=3 352 B10R0.4 CCCCCCCCC(=O)[O-] CHEBI:32361 [0,2,0,0,0,0|1,0,0]=3 353 B10R0.4 CS(=O)CCCCCCCN CHEBI:91155 [0,2,0,0,0,0|1,0,0]=3 354 B10R0.6 C(CCN)C[C@@H](CC(=O)O)N CHEBI:41030 [0,2,0,0,0,0|1,0,0]=3 355 B10R0.6 CCCCCC(=O)CC(=O)O CHEBI:44680 [0,2,0,0,0,0|1,0,0]=3 356 B10R0.6 CCCCCC(CC(=O)O)N CHEBI:73739 [0,2,0,0,0,0|1,0,0]=3 357 B10R0.6 CCCCCC(CC(=O)O)O CHEBI:37098 [0,2,0,0,0,0|1,0,0]=3 358 B10R0.6 CCCCCC(CC(=O)[O-])O CHEBI:133511 [0,2,0,0,0,0|1,0,0]=3 359 B10R0.6 CCCCC[C@@H](CC(=O)O)O CHEBI:37100 [0,2,0,0,0,0|1,0,0]=3 360 B10R0.6 CCCCC[C@H](CC(=O)O)O CHEBI:37099 [0,2,0,0,0,0|1,0,0]=3 361 B10R0.55 COC(=O)CCCCC(=O)O CHEBI:70855 [0,2,0,0,0,0|1,0,1]=4 362 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [0,2,0,0,0,0|0,0,0]=2 363 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,2,0,0,0,0|0,0,0]=2 364 B10R0.74 CCCCCCOC(=O)CC CHEBI:87549 [0,2,0,0,0,0|0,0,0]=2 365 B10R0.74 CCC\C=C\COC(=O)CC CHEBI:87682 [0,2,0,0,0,0|0,0,2]=4 366 B10R0.74 CC\C=C/CCOC(=O)OC CHEBI:132845 [0,2,0,0,0,0|0,0,2]=4 367 B10R0.74 [*]SC(=O)CCCCCCC CHEBI:7725 [0,2,0,0,0,0|1,0,0]=3 368 B10R0.75 C(CCNO)C[C@@H](C(=O)O)N CHEBI:16570 [0,2,0,0,0,0|2,0,0]=4 369 B10R0.75 C(CCNO)C[C@@H](C(=O)[O-])[NH3+] CHEBI:57820 [0,2,0,0,0,0|2,0,0]=4 370 B10R0.75 CCCCCCC(C(=O)O)N CHEBI:75145 [0,2,0,0,0,0|1,0,0]=3 371 B10R0.75 CCCCCCC(C(=O)O)O CHEBI:86543 [0,2,0,0,0,0|1,0,0]=3 372 B10R0.75 CCCCCCC(C(=O)[O-])O CHEBI:133514 [0,2,0,0,0,0|1,0,0]=3 373 B10R0.75 CCCCCCC(C(=O)[O-])[NH3+] CHEBI:133660 [0,2,0,0,0,0|1,0,0]=3 374 B10R0.75 CNCCCCC(C(=O)O)N CHEBI:64349 [0,2,0,0,0,0|1,0,0]=3 375 B10R0.75 CNCCCC[C@@H](C(=O)O)N CHEBI:17604 [0,2,0,0,0,0|1,0,0]=3 376 B10R0.75 CSCCCCC(C(=O)O)N CHEBI:50710 [0,2,0,0,0,0|1,0,0]=3 377 B10R0.75 CSCCCCC(C(=O)[O-])[NH3+] CHEBI:58832 [0,2,0,0,0,0|1,0,0]=3 378 B10R0.75 C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+] CHEBI:58202 [0,2,0,0,0,0|1,0,0]=3 379 B10R0.97 C(CCC(=O)O)CCC(=O)O CHEBI:30531 [0,2,0,0,0,0|1,0,1]=4 380 B10R0.97 C(CCC(=O)O)CCC(=O)[O-] CHEBI:17774 [0,2,0,0,0,0|1,0,1]=4 381 B10R0.97 C(CCC(=O)[O-])CCC(=O)[O-] CHEBI:36165 [0,2,0,0,0,0|1,0,1]=4 382 B10R0.97 CC(=O)NCCCCC(=O)O CHEBI:2024 [0,2,0,0,0,0|1,0,1]=4 383 B10R0.97 CC(=O)NCCCCC(=O)[O-] CHEBI:79193 [0,2,0,0,0,0|1,0,1]=4 384 B10R0.97 CC(=O)OCCCOC(=O)C CHEBI:87360 [0,2,0,0,0,0|1,0,1]=4 385 B10R0.97 CC(C)CCCCCC(=O)O CHEBI:37108 [0,2,0,0,0,0|1,0,0]=3 386 B10R0.97 C[C@H](CCCCCC(=O)O)O CHEBI:78949 [0,2,0,0,0,0|1,0,0]=3 387 B10R0.97 C[C@H](CCC\C=C\C(=O)O)O CHEBI:78850 [0,2,0,0,0,0|1,0,1]=4 388 B10R0.81 C(CC(C(C(=O)O)N)O)CN CHEBI:86272 [0,2,0,0,0,0|2,0,0]=4 389 B10R0.81 C(C[C@@H]([C@@H](C(=O)O)N)O)CN CHEBI:77482 [0,2,0,0,0,0|2,0,0]=4 390 B10R0.81 C(C[C@@H]([C@@H](C(=O)[O-])[NH3+])O)C[NH3+] CHEBI:77409 [0,2,0,0,0,0|2,0,0]=4 391 B10R0.1 CCCCCCC(=O)OCC CHEBI:86618 [0,2,0,0,0,0|0,0,0]=2 392 B10R0.1 CCCCCOC(=O)CCC CHEBI:87684 [0,2,0,0,0,0|1,0,0]=3 393 B10R0.1 CCCC\C=C\C(=O)OCC CHEBI:87688 [0,2,0,0,0,0|0,0,2]=4 394 B10R0.83 COC(=O)[C@H](CCCCN)N CHEBI:21354 [0,2,0,0,0,0|1,0,0]=3 395 B10R0.26 C(CN)C(CC(C(=O)O)N)O CHEBI:86273 [0,2,0,0,0,0|2,0,0]=4 396 B10R0.26 C(CN)C(C[C@@H](C(=O)O)N)O CHEBI:20391 [0,2,0,0,0,0|2,0,0]=4 397 B10R0.26 C(CN)[C@H](C[C@@H](C(=O)O)N)O CHEBI:77483 [0,2,0,0,0,0|2,0,0]=4 398 B10R0.26 C(C[NH3+])[C@H](C[C@@H](C(=O)[O-])[NH3+])O CHEBI:77410 [0,2,0,0,0,0|2,0,0]=4 399 B10R0.86 CC(=O)[C@H](CCCSC)NC CHEBI:65237 [0,2,0,0,0,0|1,0,0]=3 400 B10R0.86 CN[C@@H](CCCCN)C(=O)O CHEBI:21756 [0,2,0,0,0,0|2,0,0]=4 401 B8R1.2 C#[N+]C1CCCCC1 CHEBI:58334 [1,0,0,1,0,0|1,0,1]=4 402 B8R1.2 C1CCN(CC1)N=O CHEBI:76324 [1,0,0,1,0,0|2,0,0]=4 403 B8R1.2 CCN1CCCCC1 CHEBI:39017 [1,0,0,1,0,0|1,0,1]=4 404 B8R1.2 CNC1CCCCC1 CHEBI:59018 [1,0,0,1,0,0|1,0,0]=3 405 B8R1.2 [C-]#[N+]C1CCCCC1 CHEBI:17966 [1,0,0,1,0,0|1,0,1]=4 406 B8R1.5 C1CC(C(=O)NC1)N CHEBI:76341 [1,0,0,1,0,0|2,0,0]=4 407 B8R1.5 C1CCC(=O)C(=O)C1 CHEBI:41674 [1,0,0,1,0,0|1,0,1]=4 408 B8R1.5 C1CCC(=O)C(C1)O CHEBI:17878 [1,0,0,1,0,0|1,0,0]=3 409 B8R1.8 COC[C@@H]1CCCN1 CHEBI:131426 [1,0,0,1,0,0|2,0,0]=4 410 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [1,0,0,1,0,0|1,0,0]=3 411 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [1,0,0,1,0,0|1,0,0]=3 412 B8R1.49 C1CCCC#CCC1 CHEBI:37815 [1,0,0,1,0,0|0,0,2]=4 413 B8R1.49 C1CCCNCCC1 CHEBI:38792 [1,0,0,1,0,0|1,0,0]=3 414 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [1,0,0,1,0,0|0,0,1]=3 415 B8R1.1 C1CC(=O)CC1C#N CHEBI:71188 [1,0,0,1,0,0|1,0,1]=4 416 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [1,0,0,1,0,0|1,0,0]=3 417 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [1,0,0,1,0,0|1,0,1]=4 418 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|1,0,0]=3 419 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [1,0,0,1,0,0|2,0,0]=4 420 B8R1.7 C1CC(NC1)C(=O)[O-] CHEBI:32871 [1,0,0,1,0,0|2,0,0]=4 421 B8R1.7 C1CC([NH2+]C1)C(=O)O CHEBI:32872 [1,0,0,1,0,0|2,0,0]=4 422 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [1,0,0,1,0,0|2,0,0]=4 423 B8R1.7 C1C[C@@H](NC1)C(=O)[O-] CHEBI:32867 [1,0,0,1,0,0|2,0,0]=4 424 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)O CHEBI:32868 [1,0,0,1,0,0|2,0,0]=4 425 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)[O-] CHEBI:57726 [1,0,0,1,0,0|2,0,0]=4 426 B8R1.7 C1C[C@H](NC1)C(=O)N CHEBI:21374 [1,0,0,1,0,0|2,0,0]=4 427 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [1,0,0,1,0,0|2,0,0]=4 428 B8R1.7 C1C[C@H](NC1)C(=O)[O-] CHEBI:32862 [1,0,0,1,0,0|2,0,0]=4 429 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)N CHEBI:58495 [1,0,0,1,0,0|2,0,0]=4 430 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)O CHEBI:32864 [1,0,0,1,0,0|2,0,0]=4 431 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)[O-] CHEBI:60039 [1,0,0,1,0,0|2,0,0]=4 432 B8R1.7 CC(=O)C1=NCCC1 CHEBI:67125 [1,0,0,1,0,0|1,0,1]=4 433 B8R1.7 CC(C1CCCC1)O CHEBI:131340 [1,0,0,1,0,0|0,0,2]=4 434 B8R1.72 CN1(=O)CCOCC1 CHEBI:52093 [1,0,0,1,0,0|2,0,0]=4 435 B8R1.72 C[N+]1(CCCCC1)C CHEBI:81772 [1,0,0,1,0,0|2,0,0]=4 436 B8R1.72 C[N+]1(CCCCC1)C CHEBI:90548 [1,0,0,1,0,0|2,0,0]=4 437 B10R1.13 C1CC(=O)CCC1C(=O)O CHEBI:1921 [0,1,0,1,0,0|1,0,1]=4 438 B10R1.13 C1CC(=O)CCC1C(=O)[O-] CHEBI:15777 [0,1,0,1,0,0|1,0,1]=4 439 B10R1.13 C1CC(NCC1O)C(=O)O CHEBI:74048 [0,1,0,1,0,0|2,0,0]=4 440 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)O CHEBI:16817 [0,1,0,1,0,0|1,0,0]=3 441 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)[O-] CHEBI:57906 [0,1,0,1,0,0|1,0,0]=3 442 B10R1.13 CC1CCC(CC1)C(C)C CHEBI:25826 [0,1,0,1,0,0|1,0,1]=4 443 B10R1.10 CCCC1CCOC(S1)C CHEBI:87335 [0,1,0,1,0,0|0,1,1]=4 444 B10R1.16 CCCCC1CC(=O)OC1 CHEBI:87416 [0,1,0,1,0,0|0,0,0]=2 445 B10R1.18 C1CCC(CC1)CC(=O)O CHEBI:37277 [0,1,0,1,0,0|1,0,0]=3 446 B10R1.61 C1CCC(=O)C(C1)C(=O)O CHEBI:37375 [0,1,0,1,0,0|1,0,1]=4 447 B10R1.61 C1CCC(C(C1)C(=O)O)O CHEBI:37377 [0,1,0,1,0,0|1,0,0]=3 448 B10R1.64 CC(=O)CC1CCCN1C CHEBI:84448 [0,1,0,1,0,0|0,0,0]=2 449 B10R1.64 CC(=O)C[C@@H]1CCCN1C CHEBI:92 [0,1,0,1,0,0|0,0,0]=2 450 B10R1.64 CC(=O)C[C@H]1CCCN1C CHEBI:46750 [0,1,0,1,0,0|0,0,0]=2 451 B10R1.66 C1CCC(C1)CCC(=O)O CHEBI:50899 [0,1,0,1,0,0|1,0,0]=3 452 B10R1.15 [*]OC(=O)[C@@H]1CCCCN1 CHEBI:46876 [0,1,0,1,0,0|2,0,0]=4 453 B10R1.363 C1CCC(CC1)(C(=O)O)N CHEBI:86534 [0,1,0,1,0,0|1,0,0]=3 454 B10R1.59 C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N CHEBI:46486 [0,1,0,1,0,0|2,0,0]=4 455 B10R1.128 C[N+]1(CCC[C@H]1C(=O)O)C CHEBI:44813 [0,1,0,1,0,0|2,0,0]=4 456 B10R1.128 C[N+]1(CCC[C@H]1C(=O)[O-])C CHEBI:35280 [0,1,0,1,0,0|2,0,0]=4 457 B10R2.320 C1CN2[C@@H](CC2=O)SC1 CHEBI:35993 [0,0,0,2,0,0|2,0,0]=4