0 B9R0.45 C#CCCCCCCC#C CHEBI:37823 [0,0,0,0,0,0|1,0,3]=4 1 B9R0.45 C(CC=O)CNCCCN CHEBI:51824 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.45 C(CC=O)C[NH2+]CCC[NH3+] CHEBI:58869 [0,0,0,0,0,0|2,0,0]=2 3 B9R0.45 C(CCCCN)CCCN CHEBI:73112 [0,0,0,0,0,0|2,0,1]=3 4 B9R0.45 C(CCCCO)CCCO CHEBI:44630 [0,0,0,0,0,0|1,0,2]=3 5 B9R0.45 C(CCNCCCN)CN CHEBI:16610 [0,0,0,0,0,0|3,0,1]=4 6 B9R0.45 C(CC[NH2+]CCC[NH3+])C[NH3+] CHEBI:57834 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.45 CCCCCCCCC#C CHEBI:87322 [0,0,0,0,0,0|1,0,1]=2 8 B9R0.45 CCCCCCCCC=C CHEBI:87315 [0,0,0,0,0,0|1,0,0]=1 9 B9R0.45 CCCCCCCCC=O CHEBI:84268 [0,0,0,0,0,0|0,0,0]=0 10 B9R0.45 CCCCCCCCCC CHEBI:41808 [0,0,0,0,0,0|1,0,1]=2 11 B9R0.45 CCCCCCCCCO CHEBI:35986 [0,0,0,0,0,0|0,0,2]=2 12 B9R0.45 CCCCCCCCOO CHEBI:25644 [0,0,0,0,0,0|1,0,1]=2 13 B9R0.45 CCCCCC\C=C\C=O CHEBI:61726 [0,0,0,0,0,0|0,0,2]=2 14 B9R0.45 CC\C=C/CC\C=C\C=O CHEBI:7610 [0,0,0,0,0,0|0,0,4]=4 15 B9R0.45 CSCCCCC\C=N\O CHEBI:50701 [0,0,0,0,0,0|2,0,2]=4 16 B8R0.4 C(CCNCCN)CN CHEBI:44736 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.4 C(CN)CNCCCN CHEBI:16841 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.4 C(C[NH3+])C[NH2+]CCC[NH3+] CHEBI:57920 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.4 CCCCCCCC=C CHEBI:77443 [1,0,0,0,0,0|0,0,1]=2 20 B8R0.4 CCCCCCCC=O CHEBI:17935 [1,0,0,0,0,0|0,0,0]=1 21 B8R0.4 CCCCCCCCC CHEBI:32892 [1,0,0,0,0,0|0,0,1]=2 22 B8R0.4 CCCCCCCCN CHEBI:7728 [1,0,0,0,0,0|1,0,0]=2 23 B8R0.4 CCCCCCCCO CHEBI:16188 [1,0,0,0,0,0|0,0,1]=2 24 B8R0.4 CCCCCCN=C=O CHEBI:59058 [1,0,0,0,0,0|1,0,1]=3 25 B8R0.4 CCCCC\C=C\C=O CHEBI:61725 [1,0,0,0,0,0|0,0,2]=3 26 B8R0.4 CCCCC\C=C\C=O CHEBI:61748 [1,0,0,0,0,0|0,0,2]=3 27 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [1,0,0,0,0,0|1,0,1]=3 28 B8R0.4 CCOCCOCCO CHEBI:40572 [1,0,0,0,0,0|2,0,1]=4 29 B10R0.4 C(CCCC(=O)O)CCCO CHEBI:79162 [0,1,0,0,0,0|1,0,0]=2 30 B10R0.4 CCCCCCCCC(=O)C CHEBI:77929 [0,1,0,0,0,0|0,0,0]=1 31 B10R0.4 CCCCCCCCC(=O)O CHEBI:29019 [0,1,0,0,0,0|0,0,0]=1 32 B10R0.4 CCCCCCCCC(=O)[O-] CHEBI:32361 [0,1,0,0,0,0|0,0,0]=1 33 B10R0.4 CS(=O)CCCCCCCN CHEBI:91155 [0,1,0,0,0,0|2,0,0]=3 34 B10R0.71 C(CCN)CCNCCCN CHEBI:64860 [0,1,0,0,0,0|2,0,1]=4 35 B10R0.71 C(CCNCCCCN)CN CHEBI:16554 [0,1,0,0,0,0|2,0,1]=4 36 B10R0.71 C(CC[NH2+]CCCC[NH3+])C[NH3+] CHEBI:57811 [0,1,0,0,0,0|2,0,1]=4 37 B10R0.71 C(CC[NH3+])CC[NH2+]CCC[NH3+] CHEBI:64858 [0,1,0,0,0,0|2,0,1]=4 38 B10R0.71 CCCCCCCCCC#C CHEBI:87545 [0,1,0,0,0,0|1,0,1]=3 39 B10R0.71 CCCCCCCCCC=C CHEBI:77444 [0,1,0,0,0,0|1,0,0]=2 40 B10R0.71 CCCCCCCCCC=O CHEBI:31457 [0,1,0,0,0,0|0,0,0]=1 41 B10R0.71 CCCCCCCCCCC CHEBI:46342 [0,1,0,0,0,0|1,0,1]=3 42 B10R0.71 CCCCCCCCCCO CHEBI:28903 [0,1,0,0,0,0|0,0,2]=3 43 B10R0.71 CCCCCCCCOC=O CHEBI:87496 [0,1,0,0,0,0|0,0,0]=1 44 B10R0.71 CCCCCCC\C=C\C=O CHEBI:133455 [0,1,0,0,0,0|0,0,1]=2 45 B10R0.71 CCCCCCC\C=C\C=O CHEBI:61727 [0,1,0,0,0,0|0,0,1]=2 46 B10R0.71 CSCCCCCCCCN CHEBI:91159 [0,1,0,0,0,0|1,0,1]=3 47 B10R0.71 CSCCCCCC\C=N\O CHEBI:50702 [0,1,0,0,0,0|1,0,1]=3 48 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [0,1,0,0,0,0|1,0,2]=4 49 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,1,0,0,0,0|2,0,1]=4 50 B10R0.74 [*]SC(=O)CCCCCCC CHEBI:7725 [0,1,0,0,0,0|2,0,1]=4 51 B10R0.91 CCCCCC(=O)\C=C\C=O CHEBI:58972 [0,1,0,0,0,0|0,0,3]=4 52 B10R0.91 CCCCCC(C)CCC=C CHEBI:84252 [0,1,0,0,0,0|1,0,0]=2 53 B10R0.91 CCCCCC(\C=C\C=O)O CHEBI:32585 [0,1,0,0,0,0|0,0,2]=3 54 B10R0.91 CCCCCC(\C=C\C=O)O CHEBI:58968 [0,1,0,0,0,0|0,0,2]=3 55 B10R0.91 CCCCC[C@@H](\C=C\C=O)O CHEBI:58967 [0,1,0,0,0,0|0,0,2]=3 56 B10R0.91 CCCCC[C@H](\C=C\C=O)O CHEBI:43219 [0,1,0,0,0,0|0,0,2]=3 57 B10R1.4 CCC[C@H]1CCCCN1C CHEBI:32 [0,0,0,1,0,0|2,0,0]=3 58 B10R1.185 C1CCCCC#CCCC1 CHEBI:37817 [0,0,0,1,0,0|1,0,1]=3 59 B7R0.1 C(CCCN)CCN CHEBI:39618 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.1 C(CCCO)CCO CHEBI:43078 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.1 CCCCCCC=C CHEBI:46708 [2,0,0,0,0,0|0,0,1]=3 62 B7R0.1 CCCCCCCC CHEBI:17590 [2,0,0,0,0,0|0,0,0]=2 63 B7R0.1 CCCCCON=O CHEBI:55344 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.1 CCCCOCCO CHEBI:63921 [2,0,0,0,0,0|1,0,1]=4 65 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [2,0,0,0,0,0|0,0,2]=4 66 B7R0.1 CCCSSCCC CHEBI:45758 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.1 CCNCCNCC CHEBI:182290 [2,0,0,0,0,0|2,0,0]=4 68 B9R0.2 C(CCCO)CCC(=O)O CHEBI:79112 [1,1,0,0,0,0|1,0,0]=3 69 B9R0.2 CCCCCC#CC(=O)O CHEBI:60295 [1,1,0,0,0,0|0,0,2]=4 70 B9R0.2 CCCCCCCC(=O)C CHEBI:77927 [1,1,0,0,0,0|0,0,0]=2 71 B9R0.2 CCCCCCCC(=O)O CHEBI:28837 [1,1,0,0,0,0|0,0,0]=2 72 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:132100 [1,1,0,0,0,0|0,0,0]=2 73 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:25646 [1,1,0,0,0,0|0,0,0]=2 74 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [1,1,0,0,0,0|0,0,1]=3 75 B9R0.2 CCCCCCOC(=O)C CHEBI:87510 [1,1,0,0,0,0|1,0,0]=3 76 B9R0.2 CCCCCSCC(=O)O CHEBI:65241 [1,1,0,0,0,0|1,0,0]=3 77 B9R0.2 CCCCC\C=C\C(=O)C CHEBI:133457 [1,1,0,0,0,0|0,0,2]=4 78 B9R0.2 CCCCC\C=C\C(=O)O CHEBI:86544 [1,1,0,0,0,0|0,0,2]=4 79 B9R0.2 CCOCCCOC(=O)C CHEBI:87294 [1,1,0,0,0,0|2,0,0]=4 80 B9R0.2 CCOCCOCC(=O)O CHEBI:131424 [1,1,0,0,0,0|2,0,0]=4 81 B9R0.2 COCCOCCC(=O)O CHEBI:67254 [1,1,0,0,0,0|2,0,0]=4 82 B9R0.46 CCCCCCC(CO)O CHEBI:34056 [1,1,0,0,0,0|0,0,1]=3 83 B9R0.46 CCCCCC[C@@H](CO)O CHEBI:37873 [1,1,0,0,0,0|0,0,1]=3 84 B9R0.46 CCCCCC[C@H](CO)O CHEBI:37874 [1,1,0,0,0,0|0,0,1]=3 85 B9R0.46 CCCC[SnH2]CC(CC)O CHEBI:22841 [1,1,0,0,0,0|1,0,1]=4 86 B9R0.46 CC[C@H](C)CCCCCO CHEBI:83010 [1,1,0,0,0,0|0,0,1]=3 87 B11R0.4 CCCC(C)CCCCCC=C CHEBI:132846 [0,2,0,0,0,0|1,0,0]=3 88 B11R0.4 CCCCCCCC(C)CCC CHEBI:84250 [0,2,0,0,0,0|1,0,1]=4 89 B11R0.176 C(CCC(=O)N)CC(CCS)S CHEBI:17694 [0,2,0,0,0,0|1,0,0]=3 90 B11R0.176 C(CCC(=O)N)C[C@H](CCS)S CHEBI:43711 [0,2,0,0,0,0|1,0,0]=3 91 B11R0.176 C(CCC(=O)O)CC(CCS)S CHEBI:18047 [0,2,0,0,0,0|1,0,0]=3 92 B11R0.176 C(CCC(=O)O)C[C@@H](CCS)S CHEBI:30318 [0,2,0,0,0,0|1,0,0]=3 93 B11R0.176 C(CCC(=O)O)C[C@H](CCS)S CHEBI:45230 [0,2,0,0,0,0|1,0,0]=3 94 B11R0.176 C(CCC(=O)[O-])CC(CCS)S CHEBI:30316 [0,2,0,0,0,0|1,0,0]=3 95 B11R0.176 C(CCC(=O)[O-])C[C@H](CCS)S CHEBI:83093 [0,2,0,0,0,0|1,0,0]=3 96 B11R0.30 C(CCCC(=O)O)CCC(=O)O CHEBI:9300 [0,2,0,0,0,0|1,0,1]=4 97 B11R0.30 C(CCCC(=O)[O-])CCC(=O)[O-] CHEBI:76282 [0,2,0,0,0,0|1,0,1]=4 98 B11R0.30 C[C@H](CCCCCCC(=O)O)O CHEBI:78839 [0,2,0,0,0,0|0,0,0]=2 99 B11R0.30 C[C@H](CCCC\C=C\C(=O)O)O CHEBI:78819 [0,2,0,0,0,0|0,0,2]=4 100 B11R0.40 CCCCCCC#CC(=O)OC CHEBI:51749 [0,2,0,0,0,0|0,0,2]=4 101 B11R0.40 CCCCCCCCC(=O)OC CHEBI:44499 [0,2,0,0,0,0|0,0,0]=2 102 B11R0.42 C(CN)CNCC[C@@H](C(=O)O)N CHEBI:67204 [0,2,0,0,0,0|2,0,0]=4 103 B11R0.42 C(C[NH3+])C[NH2+]CC[C@@H](C(=O)[O-])[NH3+] CHEBI:65070 [0,2,0,0,0,0|2,0,0]=4 104 B11R0.42 CCCCCCCC(=O)C(=O)O CHEBI:55523 [0,2,0,0,0,0|0,0,1]=3 105 B11R0.42 CCCCCCCC(=O)C(=O)[O-] CHEBI:55525 [0,2,0,0,0,0|0,0,1]=3 106 B11R0.42 CCCCCCCC(C(=O)O)O CHEBI:73753 [0,2,0,0,0,0|0,0,0]=2 107 B11R0.42 CCCCCCC[C@H](C(=O)O)O CHEBI:55538 [0,2,0,0,0,0|0,0,0]=2 108 B11R0.42 CCCCCCC[C@H](C(=O)[O-])O CHEBI:55540 [0,2,0,0,0,0|0,0,0]=2 109 B11R0.42 CSCCCCCC(C(=O)O)N CHEBI:50711 [0,2,0,0,0,0|1,0,0]=3 110 B11R0.42 CSCCCCCC(C(=O)[O-])[NH3+] CHEBI:58833 [0,2,0,0,0,0|1,0,0]=3 111 B11R0.46 CCCCCC(=O)NCC(=O)O CHEBI:64390 [0,2,0,0,0,0|1,0,1]=4 112 B11R0.46 CCCCCC(=O)NCC(=O)[O-] CHEBI:133580 [0,2,0,0,0,0|1,0,1]=4 113 B11R0.46 CCCCCC(\C=C\C(=O)O)O CHEBI:86180 [0,2,0,0,0,0|0,0,2]=4 114 B11R0.147 CCCCC(C)CCOC(=O)C CHEBI:87326 [0,2,0,0,0,0|1,0,0]=3 115 B11R0.148 C(CCCC=O)CCCC(=O)O CHEBI:78700 [0,2,0,0,0,0|0,0,1]=3 116 B11R0.148 C(CCCC=O)CCCC(=O)[O-] CHEBI:77812 [0,2,0,0,0,0|0,0,1]=3 117 B11R0.148 C(CCCCN)CCCC(=O)O CHEBI:73740 [0,2,0,0,0,0|0,0,0]=2 118 B11R0.148 C(CCCCO)CCCC(=O)O CHEBI:79121 [0,2,0,0,0,0|0,0,0]=2 119 B11R0.148 C(CCCN)CCCN=C(N)N CHEBI:133366 [0,2,0,0,0,0|2,0,0]=4 120 B11R0.148 C(CCCO)CC\C=C\C(=O)O CHEBI:79115 [0,2,0,0,0,0|0,0,2]=4 121 B11R0.148 C=CCCCCCCCC(=O)O CHEBI:32381 [0,2,0,0,0,0|0,0,1]=3 122 B11R0.148 C=CCCCCCCCC(=O)[O-] CHEBI:33163 [0,2,0,0,0,0|0,0,1]=3 123 B11R0.148 CC(C)CCCCCCCC=O CHEBI:87150 [0,2,0,0,0,0|0,0,0]=2 124 B11R0.148 CC(C)CCCCCCCCO CHEBI:87138 [0,2,0,0,0,0|0,0,2]=4 125 B11R0.148 CCCCCCCCCC(=O)C CHEBI:17700 [0,2,0,0,0,0|0,0,0]=2 126 B11R0.148 CCCCCCCCCC(=O)N CHEBI:38833 [0,2,0,0,0,0|0,0,0]=2 127 B11R0.148 CCCCCCCCCC(=O)O CHEBI:30813 [0,2,0,0,0,0|0,0,0]=2 128 B11R0.148 CCCCCCCCCC(=O)[O-] CHEBI:27689 [0,2,0,0,0,0|0,0,0]=2 129 B11R0.148 CCCCCCCCCC(C)O CHEBI:77930 [0,2,0,0,0,0|0,0,2]=4 130 B11R0.148 CCCCCCCCOC(=O)C CHEBI:87495 [0,2,0,0,0,0|0,0,0]=2 131 B11R0.148 CCCCCCCCSC(=O)C CHEBI:87547 [0,2,0,0,0,0|0,0,0]=2 132 B11R0.148 CCCCCCC\C=C/C(=O)O CHEBI:50466 [0,2,0,0,0,0|0,0,1]=3 133 B11R0.148 CCCCCCC\C=C\C(=O)O CHEBI:50465 [0,2,0,0,0,0|0,0,1]=3 134 B11R0.148 CCCCCCC\C=C\C(=O)O CHEBI:50467 [0,2,0,0,0,0|0,0,1]=3 135 B11R0.148 CCCCCC\C=C\CC(=O)O CHEBI:37809 [0,2,0,0,0,0|0,0,1]=3 136 B11R0.148 CCCCCC\C=C\CC(=O)O CHEBI:61200 [0,2,0,0,0,0|0,0,1]=3 137 B11R0.148 CCCCCOCCOC(=O)C CHEBI:87270 [0,2,0,0,0,0|1,0,0]=3 138 B11R0.148 CCCCC\C=C/CCC(=O)O CHEBI:32380 [0,2,0,0,0,0|0,0,1]=3 139 B11R0.148 CCCCC\C=C/CCC(=O)[O-] CHEBI:33161 [0,2,0,0,0,0|0,0,1]=3 140 B11R0.148 CS(=O)CCCCCCCC#N CHEBI:91154 [0,2,0,0,0,0|1,0,1]=4 141 B11R0.148 CS(=O)CCCCCCCCN CHEBI:91158 [0,2,0,0,0,0|1,0,0]=3 142 B11R0.159 CCCCCCCCS(=O)(=O)O CHEBI:39422 [0,2,0,0,0,0|1,0,0]=3 143 B11R0.159 CCCCCCCC[N+](C)(C)C CHEBI:346954 [0,2,0,0,0,0|2,0,0]=4 144 B11R0.159 CCCCCCCC[N+](C)(C)C CHEBI:55321 [0,2,0,0,0,0|2,0,0]=4 145 B11R0.3 C=CCCCCCCCCCO CHEBI:131344 [0,2,0,0,0,0|1,0,0]=3 146 B11R0.3 CCCCCCCCCCC=O CHEBI:46202 [0,2,0,0,0,0|0,0,0]=2 147 B11R0.3 CCCCCCCCCCCC CHEBI:28817 [0,2,0,0,0,0|1,0,1]=4 148 B11R0.3 CCCCCCCCCCCO CHEBI:87499 [0,2,0,0,0,0|0,0,2]=4 149 B11R0.3 CCCCCCCC\C=C\C=O CHEBI:132843 [0,2,0,0,0,0|0,0,0]=2 150 B11R0.3 CSCCCCCCC\C=N\O CHEBI:50703 [0,2,0,0,0,0|0,0,1]=3 151 B9R1.5 C1CCNC(=O)C(C1)N CHEBI:19471 [1,0,0,1,0,0|2,0,0]=4 152 B9R1.5 C1CCNC(=O)[C@@H](C1)N CHEBI:29090 [1,0,0,1,0,0|2,0,0]=4 153 B9R1.5 C1CCNC(=O)[C@@H](C1)[NH3+] CHEBI:58609 [1,0,0,1,0,0|2,0,0]=4 154 B9R1.5 C1CCNC(=O)[C@H](C1)N CHEBI:17342 [1,0,0,1,0,0|2,0,0]=4 155 B9R1.5 C1CCNC(=O)[C@H](C1)[NH3+] CHEBI:58113 [1,0,0,1,0,0|2,0,0]=4 156 B9R1.5 C1CCOC(=O)C(C1)O CHEBI:31046 [1,0,0,1,0,0|2,0,0]=4 157 B9R1.5 CC1CCCCOC1=O CHEBI:663 [1,0,0,1,0,0|1,0,0]=3 158 B9R1.8 C1CCC(CC1)N=C=O CHEBI:136604 [1,0,0,1,0,0|1,0,1]=4 159 B9R1.8 C1CCC(CC1)NC=O CHEBI:17945 [1,0,0,1,0,0|1,0,0]=3 160 B9R1.8 C1CCN(CC1)CCO CHEBI:61238 [1,0,0,1,0,0|1,0,1]=4 161 B9R1.8 CCC[C@H]1CCCCN1 CHEBI:28322 [1,0,0,1,0,0|1,0,0]=3 162 B9R1.12 C1CC=[N+](C1)CCCN CHEBI:18961 [1,0,0,1,0,0|2,0,0]=4 163 B9R1.12 CCCCC1CCCO1 CHEBI:39028 [1,0,0,1,0,0|0,0,1]=3 164 B9R1.103 C1CCCC#CCCC1 CHEBI:37816 [1,0,0,1,0,0|0,0,2]=4 165 B11R1.41 CCCC1CCCCC1CC CHEBI:84221 [0,1,0,1,0,0|1,0,1]=4 166 B11R1.92 C1CCCCC#CCCCC1 CHEBI:37818 [0,1,0,1,0,0|1,0,1]=4 167 B11R2.20 C1CCC2CCCCC2C1 CHEBI:38853 [0,0,0,2,0,0|1,0,1]=4 168 B11R2.20 C1CCN2CCCCC2C1 CHEBI:46751 [0,0,0,2,0,0|1,0,1]=4 169 B11R2.20 C1C[C@@H]2[C@@H](CCCC2)CC1 CHEBI:38860 [0,0,0,2,0,0|1,0,1]=4 170 B11R2.20 C1C[C@H]2[C@@H](CCCC2)CC1 CHEBI:38863 [0,0,0,2,0,0|1,0,1]=4