0 B10R1.66 c1c(nc[nH]1)CCC(=O)O CHEBI:73087 [0,0,0,0,0,0|4,0,0]=4 1 B10R1.66 c1c(nc[nH]1)CCC(=O)[O-] CHEBI:72991 [0,0,0,0,0,0|4,0,0]=4 2 B11R1.35 c1cc(sc1)C[C@H](C(=O)O)N CHEBI:77819 [0,1,0,0,0,0|2,1,0]=4 3 B9R0.2 CC\C=C/CCOC(=O)C CHEBI:61316 [0,0,1,0,0,0|1,0,2]=4 4 B9R1.13 c1c([nH]cn1)CC(=O)O CHEBI:70804 [0,0,0,0,1,0|3,0,0]=4 5 B9R1.13 c1c(nc[nH]1)CC(=O)O CHEBI:16974 [0,0,0,0,1,0|3,0,0]=4 6 B9R1.13 c1c(nc[nH]1)CC(=O)[O-] CHEBI:57969 [0,0,0,0,1,0|3,0,0]=4 7 B9R1.13 c1cc(sc1)CC(=O)O CHEBI:45807 [0,0,0,0,1,0|1,1,0]=3 8 B9R1.13 c1cc(sc1)CC(=O)[O-] CHEBI:32403 [0,0,0,0,1,0|1,1,0]=3 9 B9R1.13 c1cnc([nH]1)CC(=O)O CHEBI:70806 [0,0,0,0,1,0|3,0,0]=4 10 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,0,0,0,0,1|2,0,1]=4 11 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,0,0,0,0,1|1,0,0]=2 12 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,0,0,0,0,1|2,0,0]=3 13 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,0,0,0,0,1|2,0,1]=4 14 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,0,0,0,0,1|2,0,1]=4 15 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,0,0,0,0,1|2,0,1]=4 16 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,0,0,0,0,1|3,0,0]=4 17 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,0,0,0,0,1|3,0,0]=4 18 B11R1.172 CC(=O)NCCc1c[nH]cn1 CHEBI:28483 [0,0,0,0,0,1|3,0,0]=4 19 B11R1.172 c1cc(sc1)CCCC(=O)O CHEBI:40114 [0,0,0,0,0,1|2,1,0]=4 20 B8R0.7 CC(=O)OCCCC=C CHEBI:87515 [1,0,1,0,0,0|0,0,2]=4 21 B8R1.8 c1c(nc[nH]1)CC=O CHEBI:27398 [2,0,0,0,0,0|2,0,0]=4 22 B10R1.54 C/1=CC(=O)O\C1=C/C(=O)O CHEBI:38107 [0,1,0,0,1,0|1,0,1]=4 23 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:11972 [0,1,0,0,1,0|1,0,1]=4 24 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:18371 [0,1,0,0,1,0|1,0,1]=4 25 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)[O-] CHEBI:57263 [0,1,0,0,1,0|1,0,1]=4 26 B10R1.54 C1=CC(=O)OC1CC(=O)O CHEBI:18080 [0,1,0,0,1,0|1,0,1]=4 27 B10R1.54 C1=CC(=O)OC1CC(=O)[O-] CHEBI:58372 [0,1,0,0,1,0|1,0,1]=4 28 B10R1.54 C1=CC(=O)O[C@@H]1CC(=O)O CHEBI:48069 [0,1,0,0,1,0|1,0,1]=4 29 B10R1.54 C1=CC(=O)O[C@H]1CC(=O)O CHEBI:48068 [0,1,0,0,1,0|1,0,1]=4 30 B10R1.54 C1=CC(=O)O[C@H]1CC(=O)[O-] CHEBI:58736 [0,1,0,0,1,0|1,0,1]=4 31 B10R1.54 C1C=C(OC1=O)CC(=O)O CHEBI:18267 [0,1,0,0,1,0|1,0,1]=4 32 B10R1.54 C1C=C(OC1=O)CC(=O)[O-] CHEBI:58425 [0,1,0,0,1,0|1,0,1]=4 33 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [0,1,0,0,0,1|2,0,0]=4 34 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,0,1|1,0,1]=4 35 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [0,0,1,1,0,0|1,0,1]=4 36 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [0,0,0,0,2,0|1,0,0]=3 37 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [0,0,0,0,2,0|0,0,0]=2 38 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [0,0,0,0,2,0|2,0,0]=4 39 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [0,0,0,0,2,0|2,0,0]=4 40 B8R1.7 c1cc(oc1)C(=O)O CHEBI:30845 [0,0,0,0,2,0|1,0,0]=3 41 B8R1.7 c1cc(oc1)C(=O)[O-] CHEBI:16739 [0,0,0,0,2,0|1,0,0]=3 42 B8R1.7 c1cc(oc1)[N+](=O)[O-] CHEBI:34890 [0,0,0,0,2,0|2,0,0]=4 43 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [0,0,0,0,2,0|1,1,0]=4 44 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [0,0,0,0,2,0|1,1,0]=4 45 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [1,0,0,0,0,1|2,0,0]=4 46 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [0,0,0,0,0,2|2,0,0]=4 47 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [0,0,0,0,0,2|1,0,0]=3