0 B7R1.2 C1=CC(=O)NC1=O CHEBI:16072 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.2 C1=CC(=O)OC1=O CHEBI:474859 [0,0,0,0,0,0|2,0,2]=4 2 B7R1.2 C1C(=O)NC(=O)N1 CHEBI:27612 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.2 C1C(=O)NC(=O)S1 CHEBI:50992 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.2 C1C(=O)SC(=O)N1 CHEBI:50993 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.2 C1CC(=O)CC1=O CHEBI:41456 [0,0,0,0,0,0|1,0,1]=2 6 B7R1.2 C1CC(=O)NC1=O CHEBI:9307 [0,0,0,0,0,0|2,0,0]=2 7 B7R1.2 C1CC(=O)OC1=O CHEBI:36595 [0,0,0,0,0,0|2,0,0]=2 8 B7R1.2 C=C1C=CC(=O)O1 CHEBI:28906 [0,0,0,0,0,0|1,0,3]=4 9 B7R1.2 C=C1CCC(=O)O1 CHEBI:36439 [0,0,0,0,0,0|1,0,1]=2 10 B7R1.2 CC1=CCC(=O)O1 CHEBI:36433 [0,0,0,0,0,0|1,0,1]=2 11 B7R1.2 CC1C=CC(=O)O1 CHEBI:36436 [0,0,0,0,0,0|1,0,3]=4 12 B7R1.2 CC1CCC(=C1)O CHEBI:111510 [0,0,0,0,0,0|0,0,2]=2 13 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [0,0,0,0,0,0|1,0,1]=2 14 B7R1.2 C[C@@H]1C=CC(=O)O1 CHEBI:36443 [0,0,0,0,0,0|1,0,3]=4 15 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [0,0,0,0,0,0|1,0,1]=2 16 B7R1.2 C[C@H]1C=CC(=O)O1 CHEBI:36444 [0,0,0,0,0,0|1,0,3]=4 17 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [0,0,0,0,0,0|1,0,1]=2 18 B7R1.2 Cc1cc(no1)O CHEBI:5827 [0,0,0,0,0,0|2,0,1]=3 19 B6R1.2 C1C(=O)N=CN1 CHEBI:51023 [1,0,0,0,0,0|2,0,0]=3 20 B6R1.2 C1C(=O)NC=N1 CHEBI:28470 [1,0,0,0,0,0|2,0,0]=3 21 B6R1.2 C1C=CC(=O)O1 CHEBI:38118 [1,0,0,0,0,0|1,0,0]=2 22 B6R1.2 C1C=COC1=O CHEBI:38120 [1,0,0,0,0,0|1,0,1]=3 23 B6R1.2 C1CC(=O)NC1 CHEBI:36592 [1,0,0,0,0,0|1,0,1]=3 24 B6R1.2 C1CC(=O)OC1 CHEBI:42639 [1,0,0,0,0,0|1,0,1]=3 25 B6R1.2 C1CCC(=O)C1 CHEBI:16486 [1,0,0,0,0,0|0,0,2]=3 26 B6R1.2 C1CNC(=O)N1 CHEBI:37001 [1,0,0,0,0,0|2,0,1]=4 27 B6R1.2 C1COC(=O)N1 CHEBI:1237 [1,0,0,0,0,0|2,0,1]=4 28 B6R1.2 C=C1C=CC=C1 CHEBI:51999 [1,0,0,0,0,0|0,0,3]=4 29 B6R1.2 CC1=CCCO1 CHEBI:51677 [1,0,0,0,0,0|1,0,1]=3 30 B6R1.2 CC1=COCC1 CHEBI:51678 [1,0,0,0,0,0|1,0,0]=2 31 B6R1.2 CC1=NCCC1 CHEBI:78856 [1,0,0,0,0,0|1,0,1]=3 32 B6R1.2 CC1=NCCO1 CHEBI:53614 [1,0,0,0,0,0|2,0,1]=4 33 B6R1.2 CC1=[NH+]CCC1 CHEBI:78220 [1,0,0,0,0,0|1,0,1]=3 34 B6R1.2 CC1COC=C1 CHEBI:51679 [1,0,0,0,0,0|1,0,1]=3 35 B6R1.2 C[C@@H]1CCCN1 CHEBI:78858 [1,0,0,0,0,0|1,0,2]=4 36 B6R1.2 C[C@@H]1CCC[NH2+]1 CHEBI:78222 [1,0,0,0,0,0|1,0,2]=4 37 B6R1.2 C[C@@H]1COC=C1 CHEBI:51680 [1,0,0,0,0,0|1,0,1]=3 38 B6R1.2 C[N+]1=CCCC1 CHEBI:27435 [1,0,0,0,0,0|1,0,1]=3 39 B6R1.2 Cc1c[nH]cn1 CHEBI:40035 [1,0,0,0,0,0|2,0,1]=4 40 B6R1.2 Cc1c[nH]nc1 CHEBI:5141 [1,0,0,0,0,0|2,0,1]=4 41 B6R1.2 Cc1cccs1 CHEBI:35849 [1,0,0,0,0,0|1,0,1]=3 42 B6R1.2 Cc1ccsc1 CHEBI:37992 [1,0,0,0,0,0|1,0,1]=3 43 B6R1.2 Cc1cscn1 CHEBI:35626 [1,0,0,0,0,0|2,0,1]=4 44 B6R1.2 Cn1cccn1 CHEBI:59025 [1,0,0,0,0,0|2,0,1]=4 45 B6R1.2 Cn1ccnc1 CHEBI:113454 [1,0,0,0,0,0|2,0,1]=4 46 B6R1.2 c1c[nH]c(=O)[nH]1 CHEBI:51022 [1,0,0,0,0,0|2,0,1]=4 47 B6R1.2 c1c[nH]oc1=O CHEBI:76851 [1,0,0,0,0,0|2,0,0]=3 48 B6R1.2 c1ccs(=O)c1 CHEBI:36603 [1,0,0,0,0,0|1,0,2]=4 49 B6R1.2 c1cssc1=S CHEBI:50866 [1,0,0,0,0,0|2,1,0]=4 50 B8R1.1 C1CC(=O)CC1C#N CHEBI:71188 [0,1,0,0,0,0|0,0,3]=4 51 B8R1.1 CCC1CCC(=O)O1 CHEBI:85235 [0,1,0,0,0,0|1,0,1]=3 52 B8R1.1 COc1n[nH]c(=O)s1 CHEBI:38723 [0,1,0,0,0,0|3,0,0]=4 53 B8R1.1 c1c(o[nH]c1=O)CN CHEBI:7035 [0,1,0,0,0,0|2,0,0]=3 54 B8R1.18 CC1CC(=O)OC1=O CHEBI:87587 [0,1,0,0,0,0|2,0,0]=3 55 B8R1.18 CN1CC(=O)NC1=N CHEBI:16737 [0,1,0,0,0,0|3,0,0]=4 56 B8R1.18 CN1CC(=O)NC1=O CHEBI:16354 [0,1,0,0,0,0|3,0,0]=4 57 B8R1.18 Cn1c(=O)cc(s1)Cl CHEBI:53621 [0,1,0,0,0,0|3,0,0]=4 58 B8R1.50 C1CC(=O)N(C1=O)Br CHEBI:53174 [0,1,0,0,0,0|2,0,0]=3 59 B8R1.50 C1CC(=O)N(C1=O)Cl CHEBI:53203 [0,1,0,0,0,0|2,0,0]=3 60 B8R1.50 C1CC(=O)N(C1=O)I CHEBI:53204 [0,1,0,0,0,0|2,0,0]=3 61 B8R1.50 C=C1[C@H](COC1=O)O CHEBI:87123 [0,1,0,0,0,0|2,0,1]=4 62 B8R1.50 CC1=C(C(=O)CO1)O CHEBI:74456 [0,1,0,0,0,0|1,0,0]=2 63 B8R1.50 [*]C1=C(CCC1=O)[*] CHEBI:26335 [0,1,0,0,0,0|1,0,0]=2 64 B8R1.50 [*][C@@H]1C(=CCC1=O)[*] CHEBI:26336 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.1 C(=C/N)/C(=O)OO CHEBI:59892 [0,0,1,0,0,0|3,0,0]=4 66 B6R0.1 CCC(=O)OCC CHEBI:41330 [0,0,1,0,0,0|1,0,1]=3 67 B6R0.1 CCC(C)\C=N/O CHEBI:61136 [0,0,1,0,0,0|1,0,2]=4 68 B6R0.1 CCC(C)\C=N\O CHEBI:61134 [0,0,1,0,0,0|1,0,2]=4 69 B6R0.1 CCC(C)\C=N\O CHEBI:61135 [0,0,1,0,0,0|1,0,2]=4 70 B6R0.1 COCC(=O)CO CHEBI:37551 [0,0,1,0,0,0|2,0,1]=4 71 B6R0.1 C\C(=C\C=O)\CO CHEBI:133364 [0,0,1,0,0,0|1,0,0]=2 72 B6R0.2 CC(=CC(=O)O)C CHEBI:37127 [0,0,1,0,0,0|1,0,0]=2 73 B6R0.2 CC(=O)CC(=O)C CHEBI:14750 [0,0,1,0,0,0|1,0,1]=3 74 B6R0.2 CC(=O)CC(=O)N CHEBI:28515 [0,0,1,0,0,0|2,0,1]=4 75 B6R0.2 CC(=O)CC(=O)O CHEBI:15344 [0,0,1,0,0,0|2,0,1]=4 76 B6R0.2 CC(=O)CC(=O)[O-] CHEBI:13705 [0,0,1,0,0,0|2,0,1]=4 77 B6R0.2 CC(=O)OC(=O)C CHEBI:36610 [0,0,1,0,0,0|2,0,0]=3 78 B6R0.2 CC(=O)[CH-]C(=O)C CHEBI:30395 [0,0,1,0,0,0|1,0,1]=3 79 B6R0.2 CC(C)CC(=O)O CHEBI:28484 [0,0,1,0,0,0|1,0,2]=4 80 B6R0.2 CC(C)CC(=O)[O-] CHEBI:48942 [0,0,1,0,0,0|1,0,2]=4 81 B6R0.2 CN(C)CC(=O)O CHEBI:17724 [0,0,1,0,0,0|2,0,1]=4 82 B6R0.2 C[NH+](C)CC(=O)[O-] CHEBI:58251 [0,0,1,0,0,0|2,0,1]=4 83 B6R0.2 C[S+](C)CC(=O)O CHEBI:4623 [0,0,1,0,0,0|2,0,1]=4 84 B6R0.2 C[S+](C)CC(=O)[O-] CHEBI:16471 [0,0,1,0,0,0|2,0,1]=4 85 B6R0.2 C\C(=C/C(=O)C)\N CHEBI:51695 [0,0,1,0,0,0|1,0,0]=2 86 B6R0.2 C\C(=C\C(=O)C)\N CHEBI:51692 [0,0,1,0,0,0|1,0,0]=2 87 B6R0.2 C\C(=C\C(=O)C)\N CHEBI:51693 [0,0,1,0,0,0|1,0,0]=2 88 B6R0.2 C\C(=C\C(=O)C)\O CHEBI:131370 [0,0,1,0,0,0|1,0,0]=2 89 B6R0.2 C\C(=C\C(=O)O)\O CHEBI:38871 [0,0,1,0,0,0|2,0,0]=3 90 B6R0.4 C(C(=O)O)NC=N CHEBI:18415 [0,0,1,0,0,0|3,0,0]=4 91 B6R0.4 C(C(=O)O)NC=O CHEBI:21717 [0,0,1,0,0,0|3,0,0]=4 92 B6R0.4 C(C(=O)[O-])NC=[NH2+] CHEBI:58479 [0,0,1,0,0,0|3,0,0]=4 93 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [0,0,1,0,0,0|2,0,0]=3 94 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [0,0,1,0,0,0|2,0,1]=4 95 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [0,0,1,0,0,0|2,0,1]=4 96 B6R0.4 C(CC(=O)[O-])C=O CHEBI:57706 [0,0,1,0,0,0|2,0,0]=3 97 B6R0.4 C(CC(=O)[O-])CN CHEBI:30566 [0,0,1,0,0,0|2,0,1]=4 98 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [0,0,1,0,0,0|2,0,1]=4 99 B6R0.4 C(CC(=O)[O-])C[NH3+] CHEBI:59888 [0,0,1,0,0,0|2,0,1]=4 100 B6R0.4 C=CCCC(=O)O CHEBI:35936 [0,0,1,0,0,0|1,0,1]=3 101 B6R0.4 C=CCCC(=O)[O-] CHEBI:35935 [0,0,1,0,0,0|1,0,1]=3 102 B6R0.4 CC(=O)CCC=O CHEBI:87363 [0,0,1,0,0,0|1,0,0]=2 103 B6R0.4 CC(C)CCC=O CHEBI:17998 [0,0,1,0,0,0|0,0,2]=3 104 B6R0.4 CCCCC(=O)N CHEBI:16459 [0,0,1,0,0,0|1,0,1]=3 105 B6R0.4 CCCCC(=O)O CHEBI:17418 [0,0,1,0,0,0|1,0,1]=3 106 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [0,0,1,0,0,0|1,0,1]=3 107 B6R0.4 CCCOC(=O)C CHEBI:40116 [0,0,1,0,0,0|1,0,2]=4 108 B6R0.4 CCNCC(=O)O CHEBI:15620 [0,0,1,0,0,0|2,0,1]=4 109 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [0,0,1,0,0,0|2,0,1]=4 110 B6R0.4 CSCCC(=O)O CHEBI:1438 [0,0,1,0,0,0|2,0,0]=3 111 B6R0.4 CSCCC(=O)[O-] CHEBI:49016 [0,0,1,0,0,0|2,0,0]=3 112 B6R0.4 C[S+](C)CCC=O CHEBI:74027 [0,0,1,0,0,0|1,0,1]=3 113 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [0,0,1,0,0,0|1,0,1]=3 114 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [0,0,1,0,0,0|1,0,1]=3 115 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [0,0,1,0,0,0|1,0,1]=3 116 B8R1.3 C1=CC(=O)C=CC1=N CHEBI:50192 [0,0,0,0,0,1|1,0,2]=4 117 B8R1.3 C1=CC(=O)C=CC1=O CHEBI:16509 [0,0,0,0,0,1|1,0,2]=4 118 B8R1.3 C1C(=O)NCC(=O)N1 CHEBI:16535 [0,0,0,0,0,1|2,0,1]=4 119 B8R1.3 C1CC(=O)CCC1=O CHEBI:28286 [0,0,0,0,0,1|1,0,1]=3 120 B8R1.3 C=C1C=CC(=O)C=C1 CHEBI:52406 [0,0,0,0,0,1|0,0,3]=4 121 B8R1.3 Cc1ccc(cc1)C CHEBI:27417 [0,0,0,0,0,1|1,0,2]=4 122 B8R1.3 Cc1ccc(cc1)N CHEBI:37825 [0,0,0,0,0,1|1,0,2]=4 123 B8R1.3 Cc1ccc(cc1)O CHEBI:17847 [0,0,0,0,0,1|0,0,3]=4 124 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [0,0,0,0,0,1|1,0,1]=3 125 B8R1.4 C1CC(=O)NC(=O)C1 CHEBI:5435 [0,0,0,0,0,1|2,0,0]=3 126 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [0,0,0,0,0,1|1,0,2]=4 127 B8R1.4 C1CNC(=O)NC1=O CHEBI:15901 [0,0,0,0,0,1|2,0,0]=3 128 B8R1.4 Cc1cccc(c1)C CHEBI:28488 [0,0,0,0,0,1|1,0,2]=4 129 B8R1.4 Cc1cccc(c1)O CHEBI:17231 [0,0,0,0,0,1|0,0,3]=4 130 B5R0.1 C(=C/N)/C(=O)O CHEBI:59893 [1,0,1,0,0,0|2,0,0]=4 131 B5R0.1 C(=C/N)/C(=O)[O-] CHEBI:59894 [1,0,1,0,0,0|2,0,0]=4 132 B5R0.1 C(=C\Cl)/C(=O)O CHEBI:19982 [1,0,1,0,0,0|2,0,0]=4 133 B5R0.1 C(=C\Cl)/C(=O)[O-] CHEBI:62074 [1,0,1,0,0,0|2,0,0]=4 134 B5R0.1 C(C=O)C(=O)O CHEBI:17960 [1,0,1,0,0,0|2,0,0]=4 135 B5R0.1 C(C=O)C(=O)[O-] CHEBI:33190 [1,0,1,0,0,0|2,0,0]=4 136 B5R0.1 C(CN)C(=O)N CHEBI:55360 [1,0,1,0,0,0|2,0,0]=4 137 B5R0.1 C(CN)C(=O)O CHEBI:16958 [1,0,1,0,0,0|2,0,0]=4 138 B5R0.1 C(CN)C(=O)[O-] CHEBI:63070 [1,0,1,0,0,0|2,0,0]=4 139 B5R0.1 C(CO)C(=O)O CHEBI:33404 [1,0,1,0,0,0|2,0,0]=4 140 B5R0.1 C(CO)C(=O)[O-] CHEBI:16510 [1,0,1,0,0,0|2,0,0]=4 141 B5R0.1 C(CS)C(=O)O CHEBI:44111 [1,0,1,0,0,0|2,0,0]=4 142 B5R0.1 C(CS)C(=O)[O-] CHEBI:86386 [1,0,1,0,0,0|2,0,0]=4 143 B5R0.1 C(C[NH3+])C(=O)N CHEBI:58918 [1,0,1,0,0,0|2,0,0]=4 144 B5R0.1 C(C[NH3+])C(=O)[O-] CHEBI:57966 [1,0,1,0,0,0|2,0,0]=4 145 B5R0.1 C=CCC(=O)O CHEBI:35897 [1,0,1,0,0,0|1,0,1]=4 146 B5R0.1 C=CCC(=O)[O-] CHEBI:35900 [1,0,1,0,0,0|1,0,1]=4 147 B5R0.1 CC(=C)CCO CHEBI:62898 [1,0,1,0,0,0|0,0,1]=3 148 B5R0.1 CC(=CC=O)C CHEBI:15825 [1,0,1,0,0,0|0,0,0]=2 149 B5R0.1 CC(=CCO)C CHEBI:16019 [1,0,1,0,0,0|0,0,2]=4 150 B5R0.1 CC(=O)CC=C CHEBI:87508 [1,0,1,0,0,0|0,0,2]=4 151 B5R0.1 CC(=O)CCO CHEBI:41268 [1,0,1,0,0,0|1,0,1]=4 152 B5R0.1 CC(=O)OC=C CHEBI:46916 [1,0,1,0,0,0|1,0,1]=4 153 B5R0.1 CC(C)CC=O CHEBI:16638 [1,0,1,0,0,0|0,0,2]=4 154 B5R0.1 CC(C)\C=C\O CHEBI:77922 [1,0,1,0,0,0|0,0,2]=4 155 B5R0.1 CC=CC(=O)C CHEBI:89540 [1,0,1,0,0,0|0,0,0]=2 156 B5R0.1 CCCC(=O)C CHEBI:16472 [1,0,1,0,0,0|0,0,1]=3 157 B5R0.1 CCCC(=O)N CHEBI:50724 [1,0,1,0,0,0|1,0,0]=3 158 B5R0.1 CCCC(=O)O CHEBI:30772 [1,0,1,0,0,0|1,0,0]=3 159 B5R0.1 CCCC(=O)[O-] CHEBI:17968 [1,0,1,0,0,0|1,0,0]=3 160 B5R0.1 CCCC(=O)[O-] CHEBI:64103 [1,0,1,0,0,0|1,0,0]=3 161 B5R0.1 CCC[N+](=O)[O-] CHEBI:76261 [1,0,1,0,0,0|2,0,0]=4 162 B5R0.1 CCNC(=O)C CHEBI:87370 [1,0,1,0,0,0|1,0,1]=4 163 B5R0.1 CCOC(=O)C CHEBI:27750 [1,0,1,0,0,0|1,0,1]=4 164 B5R0.1 CCOC(=O)N CHEBI:17967 [1,0,1,0,0,0|2,0,0]=4 165 B5R0.1 CCOC(=O)O CHEBI:50849 [1,0,1,0,0,0|2,0,0]=4 166 B5R0.1 CNCC(=O)O CHEBI:15611 [1,0,1,0,0,0|2,0,0]=4 167 B5R0.1 CNCC(=O)[O-] CHEBI:46915 [1,0,1,0,0,0|2,0,0]=4 168 B5R0.1 COCC(=O)O CHEBI:132098 [1,0,1,0,0,0|2,0,0]=4 169 B5R0.1 COCC(=O)[O-] CHEBI:132096 [1,0,1,0,0,0|2,0,0]=4 170 B5R0.1 COCC(=O)[O-] CHEBI:132097 [1,0,1,0,0,0|2,0,0]=4 171 B5R0.1 CSCC(=O)O CHEBI:47870 [1,0,1,0,0,0|2,0,0]=4 172 B5R0.1 CSCC(=O)[O-] CHEBI:18071 [1,0,1,0,0,0|2,0,0]=4 173 B5R0.1 C[NH2+]CC(=O)O CHEBI:46842 [1,0,1,0,0,0|2,0,0]=4 174 B5R0.1 C[NH2+]CC(=O)[O-] CHEBI:57433 [1,0,1,0,0,0|2,0,0]=4 175 B5R0.1 C\C=C/C(=O)O CHEBI:36253 [1,0,1,0,0,0|1,0,0]=3 176 B5R0.1 C\C=C/C(=O)[O-] CHEBI:36254 [1,0,1,0,0,0|1,0,0]=3 177 B5R0.1 C\C=C\C(=O)O CHEBI:17217 [1,0,1,0,0,0|1,0,0]=3 178 B5R0.1 C\C=C\C(=O)O CHEBI:41131 [1,0,1,0,0,0|1,0,0]=3 179 B5R0.1 C\C=C\C(=O)[O-] CHEBI:35899 [1,0,1,0,0,0|1,0,0]=3 180 B5R0.1 C\C=C\C(=O)[O-] CHEBI:36258 [1,0,1,0,0,0|1,0,0]=3 181 B5R0.1 [*]C(=O)OCC CHEBI:13209 [1,0,1,0,0,0|2,0,0]=4 182 B5R0.1 [Li]C(=C)OCC CHEBI:59557 [1,0,1,0,0,0|2,0,0]=4 183 B5R0.2 C(=C/C=O)/C=O CHEBI:38126 [1,0,1,0,0,0|1,0,1]=4 184 B5R0.2 C(=C\C=O)/C=O CHEBI:38123 [1,0,1,0,0,0|1,0,1]=4 185 B5R0.2 C(=C\C=O)/C=O CHEBI:39827 [1,0,1,0,0,0|1,0,1]=4 186 B5R0.2 C(CC=O)CN CHEBI:17769 [1,0,1,0,0,0|1,0,1]=4 187 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [1,0,1,0,0,0|1,0,1]=4 188 B5R0.2 CCCCC=C CHEBI:24579 [1,0,1,0,0,0|0,0,1]=3 189 B5R0.2 CCCCC=O CHEBI:84069 [1,0,1,0,0,0|0,0,1]=3 190 B5R0.2 CC\C=C\C=O CHEBI:61722 [1,0,1,0,0,0|0,0,0]=2 191 B5R0.2 CSCCC=O CHEBI:49017 [1,0,1,0,0,0|1,0,0]=3 192 B5R0.2 CSSCC=C CHEBI:6854 [1,0,1,0,0,0|2,0,0]=4 193 B5R0.3 C(C(=O)C=O)O CHEBI:46660 [1,0,1,0,0,0|2,0,0]=4 194 B5R0.3 CCC(=O)CC CHEBI:87755 [1,0,1,0,0,0|0,0,1]=3 195 B5R0.3 CCC(C)C=O CHEBI:16182 [1,0,1,0,0,0|0,0,1]=3 196 B5R0.3 CNC(=O)CS CHEBI:38731 [1,0,1,0,0,0|2,0,0]=4 197 B5R0.3 CNC(=O)NC CHEBI:80472 [1,0,1,0,0,0|2,0,0]=4 198 B5R0.3 COC(=O)CN CHEBI:87375 [1,0,1,0,0,0|2,0,0]=4 199 B5R0.3 COC(=O)OC CHEBI:36596 [1,0,1,0,0,0|2,0,0]=4 200 B5R1.1 C1=C[CH+]C=C1 CHEBI:36771 [2,0,0,0,0,0|0,0,2]=4 201 B5R1.1 C1=C[CH]C=C1 CHEBI:36769 [2,0,0,0,0,0|0,0,2]=4 202 B5R1.1 C1=C[SiH2]C=C1 CHEBI:50588 [2,0,0,0,0,0|0,1,1]=4 203 B5R1.1 C1C=CC=C1 CHEBI:30664 [2,0,0,0,0,0|0,0,1]=3 204 B5R1.1 C1C=CC=N1 CHEBI:35558 [2,0,0,0,0,0|1,0,0]=3 205 B5R1.1 C1C=CC=P1 CHEBI:47850 [2,0,0,0,0,0|1,0,0]=3 206 B5R1.1 C1C=CC=[As]1 CHEBI:37178 [2,0,0,0,0,0|1,0,0]=3 207 B5R1.1 C1C=CC=[SiH]1 CHEBI:50592 [2,0,0,0,0,0|0,1,0]=3 208 B5R1.1 C1C=CCN1 CHEBI:20198 [2,0,0,0,0,0|1,0,1]=4 209 B5R1.1 C1C=CN=C1 CHEBI:35557 [2,0,0,0,0,0|1,0,1]=4 210 B5R1.1 C1C=CN=N1 CHEBI:38595 [2,0,0,0,0,0|2,0,0]=4 211 B5R1.1 C1C=CP=C1 CHEBI:47851 [2,0,0,0,0,0|1,0,1]=4 212 B5R1.1 C1C=C[As]=C1 CHEBI:37179 [2,0,0,0,0,0|1,0,1]=4 213 B5R1.1 C1C=C[SiH]=C1 CHEBI:50589 [2,0,0,0,0,0|0,1,1]=4 214 B5R1.1 C1C=NC=N1 CHEBI:51802 [2,0,0,0,0,0|2,0,0]=4 215 B5R1.1 C1CC=CC1 CHEBI:49155 [2,0,0,0,0,0|0,0,1]=3 216 B5R1.1 C1CC=NC1 CHEBI:19092 [2,0,0,0,0,0|1,0,1]=4 217 B5R1.1 C1CC=[NH+]C1 CHEBI:36781 [2,0,0,0,0,0|1,0,1]=4 218 B5R1.1 C1CN=CN1 CHEBI:53094 [2,0,0,0,0,0|2,0,0]=4 219 B5R1.1 C1CNC=C1 CHEBI:32986 [2,0,0,0,0,0|1,0,0]=3 220 B5R1.1 C1COC=C1 CHEBI:51662 [2,0,0,0,0,0|1,0,0]=3 221 B5R1.1 [cH-]1cccc1 CHEBI:36767 [2,0,0,0,0,0|0,0,2]=4 222 B5R1.1 c1c[n-]nc1 CHEBI:30367 [2,0,0,0,0,0|2,0,0]=4 223 B5R1.1 c1c[nH][nH+]c1 CHEBI:33140 [2,0,0,0,0,0|2,0,0]=4 224 B5R1.1 c1c[nH]nc1 CHEBI:17241 [2,0,0,0,0,0|2,0,0]=4 225 B5R1.1 c1cc[asH]c1 CHEBI:33131 [2,0,0,0,0,0|1,0,1]=4 226 B5R1.1 c1cc[nH]c1 CHEBI:19203 [2,0,0,0,0,0|1,0,1]=4 227 B5R1.1 c1cc[pH]c1 CHEBI:33134 [2,0,0,0,0,0|1,0,1]=4 228 B5R1.1 c1cc[se]c1 CHEBI:30857 [2,0,0,0,0,0|1,0,1]=4 229 B5R1.1 c1cc[te]c1 CHEBI:30858 [2,0,0,0,0,0|1,0,1]=4 230 B5R1.1 c1ccoc1 CHEBI:35559 [2,0,0,0,0,0|1,0,1]=4 231 B5R1.1 c1ccsc1 CHEBI:30856 [2,0,0,0,0,0|1,0,1]=4 232 B5R1.1 c1cnoc1 CHEBI:35595 [2,0,0,0,0,0|2,0,0]=4 233 B5R1.1 c1cnsc1 CHEBI:35600 [2,0,0,0,0,0|2,0,0]=4 234 B7R0.2 CCC(=O)CC(=O)O CHEBI:27401 [0,1,1,0,0,0|1,0,1]=4 235 B7R0.2 CCC(=O)CC(=O)[O-] CHEBI:20177 [0,1,1,0,0,0|1,0,1]=4 236 B7R0.2 C\C(=C/C(=O)OC)\O CHEBI:38726 [0,1,1,0,0,0|1,0,0]=3 237 B7R0.3 CCC(=O)\C=C\C=O CHEBI:76721 [0,1,1,0,0,0|0,0,1]=3 238 B7R0.3 CCCCC(=O)CC CHEBI:50139 [0,1,1,0,0,0|0,0,2]=4 239 B7R0.5 CCOC(=O)C(C)C CHEBI:87303 [0,1,1,0,0,0|1,0,1]=4 240 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [0,1,1,0,0,0|1,0,1]=4 241 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [0,1,1,0,0,0|1,0,1]=4 242 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [0,1,1,0,0,0|1,0,1]=4 243 B7R0.7 CCOC(=O)\C=C/C CHEBI:87334 [0,1,1,0,0,0|0,0,0]=2 244 B7R0.10 CCC(C(=O)CC)O CHEBI:18351 [0,1,1,0,0,0|0,0,2]=4 245 B7R0.9 CC(=O)CC(C)(C)O CHEBI:55381 [0,1,1,0,0,0|0,0,2]=4 246 B7R0.9 CC(=O)CC(C)(C)S CHEBI:77856 [0,1,1,0,0,0|0,0,2]=4 247 B7R0.16 CC(=C(C(=O)O)O)C CHEBI:132177 [0,1,1,0,0,0|1,0,0]=3 248 B7R0.16 CC(C)C(=O)C(=O)O CHEBI:16530 [0,1,1,0,0,0|1,0,1]=4 249 B7R0.16 CC(C)C(=O)C(=O)[O-] CHEBI:11851 [0,1,1,0,0,0|1,0,1]=4 250 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [0,1,1,0,0,0|2,0,0]=4 251 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [0,1,1,0,0,0|2,0,0]=4 252 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [0,1,1,0,0,0|1,0,1]=4 253 B7R0.4 C(CCN)CC(=O)N CHEBI:18120 [0,1,1,0,0,0|1,0,1]=4 254 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [0,1,1,0,0,0|1,0,1]=4 255 B7R0.4 C(CCN)CC(=O)[O-] CHEBI:86394 [0,1,1,0,0,0|1,0,1]=4 256 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [0,1,1,0,0,0|1,0,1]=4 257 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [0,1,1,0,0,0|1,0,1]=4 258 B7R0.4 C(CC[NH3+])CC(=O)N CHEBI:58382 [0,1,1,0,0,0|1,0,1]=4 259 B7R0.4 C(CC[NH3+])CC(=O)[O-] CHEBI:356010 [0,1,1,0,0,0|1,0,1]=4 260 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [0,1,1,0,0,0|1,0,0]=3 261 B7R0.4 CC(C)CCOC=O CHEBI:31726 [0,1,1,0,0,0|0,0,2]=4 262 B7R0.4 CCCCCC(=O)C CHEBI:5672 [0,1,1,0,0,0|0,0,2]=4 263 B7R0.4 CCCCCC(=O)O CHEBI:30776 [0,1,1,0,0,0|1,0,1]=4 264 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [0,1,1,0,0,0|1,0,1]=4 265 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [0,1,1,0,0,0|1,0,1]=4 266 B7R0.4 CCCCOC(=O)C CHEBI:31328 [0,1,1,0,0,0|0,0,2]=4 267 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [0,1,1,0,0,0|1,0,1]=4 268 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [0,1,1,0,0,0|0,0,2]=4 269 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [0,1,1,0,0,0|1,0,1]=4 270 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [0,1,1,0,0,0|1,0,1]=4 271 B7R0.4 CNCCCC(=O)O CHEBI:37755 [0,1,1,0,0,0|1,0,1]=4 272 B7R0.4 CNCCCC(=O)[O-] CHEBI:20441 [0,1,1,0,0,0|1,0,1]=4 273 B7R0.4 C[NH2+]CCCC(=O)[O-] CHEBI:66882 [0,1,1,0,0,0|1,0,1]=4 274 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [0,1,1,0,0,0|1,0,0]=3 275 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [0,1,1,0,0,0|1,0,0]=3 276 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [0,1,1,0,0,0|1,0,0]=3 277 B7R0.6 C(CC(=O)O)C(=O)N CHEBI:50398 [0,1,1,0,0,0|2,0,0]=4 278 B7R0.6 C(CC(=O)O)C(=O)O CHEBI:15741 [0,1,1,0,0,0|2,0,0]=4 279 B7R0.6 C(CC(=O)[O-])C(=O)O CHEBI:30779 [0,1,1,0,0,0|2,0,0]=4 280 B7R0.6 C(CC(=O)[O-])C(=O)[O-] CHEBI:30031 [0,1,1,0,0,0|2,0,0]=4 281 B7R0.6 C(CC(=O)[O-])C(=O)[O-] CHEBI:63675 [0,1,1,0,0,0|2,0,0]=4 282 B7R0.6 C(CC(=O)[O-])C(=O)[O-] CHEBI:63686 [0,1,1,0,0,0|2,0,0]=4 283 B7R0.6 CC(=O)CCC(=O)C CHEBI:85014 [0,1,1,0,0,0|0,0,1]=3 284 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [0,1,1,0,0,0|1,0,0]=3 285 B7R0.6 CC(=O)CCC(=O)[O-] CHEBI:39150 [0,1,1,0,0,0|1,0,0]=3 286 B7R0.6 CC(=O)NCC(=O)O CHEBI:40410 [0,1,1,0,0,0|2,0,0]=4 287 B7R0.6 CC(=O)NCC(=O)[O-] CHEBI:61887 [0,1,1,0,0,0|2,0,0]=4 288 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [0,1,1,0,0,0|0,0,2]=4 289 B7R0.6 CC(C)CCC(=O)[O-] CHEBI:74904 [0,1,1,0,0,0|0,0,2]=4 290 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [0,1,1,0,0,0|0,0,2]=4 291 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [0,1,1,0,0,0|0,0,2]=4 292 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [0,1,1,0,0,0|1,0,1]=4 293 B7R0.6 C[S+](C)CCC(=O)[O-] CHEBI:16457 [0,1,1,0,0,0|1,0,1]=4 294 B7R1.1 c1cc([nH]c1)C=O CHEBI:59978 [1,1,0,0,0,0|1,0,1]=4 295 B7R1.1 c1cc(oc1)C=O CHEBI:34768 [1,1,0,0,0,0|1,0,1]=4 296 B7R1.1 c1cc(oc1)CO CHEBI:207496 [1,1,0,0,0,0|1,0,1]=4 297 B7R1.1 c1cc(oc1)CO CHEBI:53371 [1,1,0,0,0,0|1,0,1]=4 298 B7R1.1 c1cc(sc1)C=O CHEBI:87301 [1,1,0,0,0,0|1,0,1]=4 299 B7R1.1 c1cocc1C=O CHEBI:87609 [1,1,0,0,0,0|1,0,1]=4 300 B7R1.1 c1cscc1C=O CHEBI:87611 [1,1,0,0,0,0|1,0,1]=4 301 B7R1.4 C1C(C(=O)NO1)N CHEBI:23503 [1,1,0,0,0,0|2,0,0]=4 302 B7R1.4 C1C(C(=O)NS1)N CHEBI:64599 [1,1,0,0,0,0|2,0,0]=4 303 B7R1.4 C1COC(=O)C1N CHEBI:17289 [1,1,0,0,0,0|1,0,1]=4 304 B7R1.4 C1COC(=O)C1[NH3+] CHEBI:58093 [1,1,0,0,0,0|1,0,1]=4 305 B7R1.4 C1COC(=O)[C@@H]1N CHEBI:30657 [1,1,0,0,0,0|1,0,1]=4 306 B7R1.4 C1COC(=O)[C@H]1N CHEBI:30655 [1,1,0,0,0,0|1,0,1]=4 307 B7R1.4 C1COC(=O)[C@H]1[NH3+] CHEBI:58633 [1,1,0,0,0,0|1,0,1]=4 308 B7R1.4 C1CSC(=O)[C@H]1N CHEBI:60315 [1,1,0,0,0,0|1,0,1]=4 309 B7R1.4 C1[C@@H](C(=O)NO1)N CHEBI:75592 [1,1,0,0,0,0|2,0,0]=4 310 B7R1.4 C1[C@H](C(=O)NO1)N CHEBI:40009 [1,1,0,0,0,0|2,0,0]=4 311 B7R1.4 C1[C@H](C(=O)NO1)[NH3+] CHEBI:75929 [1,1,0,0,0,0|2,0,0]=4 312 B7R1.4 C1[C@H](C(=O)[N-]O1)[NH3+] CHEBI:74159 [1,1,0,0,0,0|2,0,0]=4 313 B7R1.4 C=C1CCOC1=O CHEBI:104120 [1,1,0,0,0,0|1,0,1]=4 314 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [1,1,0,0,0,0|1,0,1]=4 315 B7R1.4 CN1CCCC1=O CHEBI:7307 [1,1,0,0,0,0|1,0,1]=4 316 B7R1.4 Cn1c(=O)ccs1 CHEBI:53620 [1,1,0,0,0,0|2,0,0]=4 317 B9R1.1 Cc1ccc(cc1)C=O CHEBI:28617 [0,1,0,0,0,1|0,0,2]=4 318 B9R1.69 C1CC(=O)NC(=O)C1N CHEBI:133469 [0,1,0,0,0,1|1,0,1]=4 319 B9R1.69 C1CC(=O)NC(=O)C1[NH3+] CHEBI:133471 [0,1,0,0,0,1|1,0,1]=4 320 B9R1.69 CC1CNC(=O)NC1=O CHEBI:27468 [0,1,0,0,0,1|1,0,1]=4 321 B9R1.69 Cc1c(=O)[nH]c(=O)[nH]n1 CHEBI:102328 [0,1,0,0,0,1|2,0,0]=4 322 B9R1.69 Cc1c[nH]c(=O)[nH]c1=O CHEBI:17821 [0,1,0,0,0,1|1,0,1]=4 323 B9R1.69 Cc1c[nH]c(=O)nc1N CHEBI:27551 [0,1,0,0,0,1|1,0,1]=4 324 B9R1.2 Cc1cccc(c1)C=O CHEBI:28476 [0,1,0,0,0,1|0,0,2]=4 325 B9R1.34 C1C(CC(=O)C=C1O)O CHEBI:16370 [0,1,0,0,0,1|1,0,0]=3 326 B9R1.34 C1C(CC(=O)C=C1[O-])O CHEBI:77638 [0,1,0,0,0,1|1,0,0]=3 327 B9R1.34 Cc1cc(=O)[nH]c(=O)[nH]1 CHEBI:74733 [0,1,0,0,0,1|1,0,1]=4 328 B9R1.66 CC1(CCCC(=C1)O)C CHEBI:131397 [0,1,0,0,0,1|0,0,2]=4 329 B9R1.7 CCOC1CCC(=O)O1 CHEBI:87307 [0,2,0,0,0,0|1,0,1]=4 330 B9R1.22 C1[C@@H]([C@H](OC1=O)CO)O CHEBI:17281 [0,2,0,0,0,0|1,0,1]=4 331 B9R1.22 C1[C@H]([C@@H](OC1=O)CO)O CHEBI:58751 [0,2,0,0,0,0|1,0,1]=4 332 B9R1.35 Cc1cc(n[nH]1)C(=O)O CHEBI:74739 [0,2,0,0,0,0|2,0,0]=4 333 B9R1.37 CC1=C(C(=O)C(=C)O1)O CHEBI:76245 [0,2,0,0,0,0|1,0,1]=4 334 B9R1.37 CC1C(=O)C(=C(O1)C)O CHEBI:76247 [0,2,0,0,0,0|1,0,0]=3 335 B9R1.37 CC1C(=O)C(=O)C(=C)O1 CHEBI:76246 [0,2,0,0,0,0|1,0,1]=4 336 B9R1.27 CC1=C(C(=O)OC1)CO CHEBI:66047 [0,2,0,0,0,0|1,0,0]=3 337 B9R1.27 CCN1C(=O)CCC1=O CHEBI:44348 [0,2,0,0,0,0|2,0,0]=4 338 B9R1.138 CC1(CCC(=O)N1C)C CHEBI:43533 [0,2,0,0,0,0|1,0,1]=4 339 B9R1.138 CC1(COC(=O)C1=O)C CHEBI:18395 [0,2,0,0,0,0|1,0,1]=4 340 B7R1.3 C1CC(=O)CC=C1 CHEBI:48952 [0,0,1,1,0,0|0,0,2]=4 341 B7R1.3 C1CC=CC(=O)C1 CHEBI:15977 [0,0,1,1,0,0|0,0,0]=2 342 B7R1.3 C1CCC(=O)CC1 CHEBI:17854 [0,0,1,1,0,0|0,0,2]=4 343 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [0,0,1,1,0,0|1,0,1]=4 344 B7R1.3 C1CCOC(=O)C1 CHEBI:16545 [0,0,1,1,0,0|1,0,1]=4 345 B7R1.12 CC(=O)C1CC1=C CHEBI:131398 [0,0,1,1,0,0|0,0,2]=4 346 B5R0.5 CC(=C)C(=O)N CHEBI:51759 [0,0,1,0,1,0|1,0,1]=4 347 B5R0.5 CC(=C)C(=O)O CHEBI:25219 [0,0,1,0,1,0|1,0,1]=4 348 B5R0.5 CC(=C)C(=O)[O-] CHEBI:25218 [0,0,1,0,1,0|1,0,1]=4 349 B5R0.5 CC(=N)C(=O)O CHEBI:76608 [0,0,1,0,1,0|2,0,0]=4 350 B5R0.5 CC(=N)C(=O)[O-] CHEBI:77456 [0,0,1,0,1,0|2,0,0]=4 351 B5R0.5 CC(=O)C(=O)C CHEBI:16583 [0,0,1,0,1,0|1,0,0]=3 352 B5R0.5 CC(=O)C(=O)O CHEBI:32816 [0,0,1,0,1,0|2,0,0]=4 353 B5R0.5 CC(=O)C(=O)[O-] CHEBI:15361 [0,0,1,0,1,0|2,0,0]=4 354 B5R0.5 CC(=O)C(=O)[O-] CHEBI:50144 [0,0,1,0,1,0|2,0,0]=4 355 B5R0.5 CC(=O)N(C)C CHEBI:84254 [0,0,1,0,1,0|1,0,0]=3 356 B5R0.5 CC(=[NH2+])C(=O)[O-] CHEBI:44400 [0,0,1,0,1,0|2,0,0]=4 357 B5R0.5 CC(C(=O)C)O CHEBI:15688 [0,0,1,0,1,0|1,0,1]=4 358 B5R0.5 CC(C)C(=O)O CHEBI:16135 [0,0,1,0,1,0|1,0,1]=4 359 B5R0.5 CC(C)C(=O)[O-] CHEBI:48944 [0,0,1,0,1,0|1,0,1]=4 360 B5R0.5 CN(C)C(=O)O CHEBI:38544 [0,0,1,0,1,0|2,0,0]=4 361 B5R0.5 C[C@@H](C(=O)C)O CHEBI:15687 [0,0,1,0,1,0|1,0,1]=4 362 B5R0.5 C[C@H](C(=O)C)O CHEBI:15686 [0,0,1,0,1,0|1,0,1]=4 363 B5R1.2 C1CNC1=O CHEBI:327119 [1,0,0,0,1,0|1,0,0]=3 364 B5R1.2 C1COC1=O CHEBI:49073 [1,0,0,0,1,0|1,0,0]=3