0 B10R1.66 c1c(nc[nH]1)\C=C/C(=O)O CHEBI:30818 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.66 c1c(nc[nH]1)\C=C/C(=O)[O-] CHEBI:30819 [0,0,0,0,0,0|3,0,0]=3 2 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:27248 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:30817 [0,0,0,0,0,0|3,0,0]=3 4 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)[O-] CHEBI:17771 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)[O-] CHEBI:27247 [0,0,0,0,0,0|3,0,0]=3 6 B9R0.48 C(=C/C(=O)O)/C(=C\C=O)/O CHEBI:18301 [0,0,1,0,0,0|2,0,0]=3 7 B9R0.48 C(=C/C(=O)[O-])/C(=C\C=O)/O CHEBI:58434 [0,0,1,0,0,0|2,0,0]=3 8 B9R0.48 C(=C\C(=O)O)/C(=C/C=O)/O CHEBI:67103 [0,0,1,0,0,0|2,0,0]=3 9 B9R0.48 C(=C\C(=O)[O-])/C(=C/C=O)/O CHEBI:66947 [0,0,1,0,0,0|2,0,0]=3 10 B11R2.36 C1=CC(=O)C=C2C1=CC=N2 CHEBI:51633 [0,0,0,1,0,0|2,0,1]=4 11 B11R2.36 C1=CC2=NC=CC2=CC1=O CHEBI:51632 [0,0,0,1,0,0|1,0,1]=3 12 B11R2.36 Cc1ccc2c(c1)nc[nH]2 CHEBI:40205 [0,0,0,1,0,0|3,0,0]=4 13 B11R2.36 c1cc2c(cc[nH]2)cc1F CHEBI:72818 [0,0,0,1,0,0|2,0,1]=4 14 B11R2.36 c1cc2c(cc[nH]2)cc1N CHEBI:33067 [0,0,0,1,0,0|2,0,1]=4 15 B11R2.36 c1cc2c(cc[nH]2)cc1O CHEBI:89649 [0,0,0,1,0,0|1,0,2]=4 16 B9R1.13 c1cc(sc1)CC(=O)O CHEBI:45807 [0,0,0,0,1,0|1,1,1]=4 17 B9R1.13 c1cc(sc1)CC(=O)[O-] CHEBI:32403 [0,0,0,0,1,0|1,1,1]=4 18 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,0,0,0,0,1|1,0,2]=4 19 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,0,0,0,0,1|2,0,1]=4 20 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,0,0,0,0,1|3,0,0]=4 21 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,0,0,0,0,1|1,0,0]=2 22 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,0,0,0,0,1|1,0,0]=2 23 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,0,0,0,0,1|1,0,0]=2 24 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,0,0,0,0,1|2,0,0]=3 25 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,0,0,0,0,1|2,0,0]=3 26 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,0,0,0,0,1|2,0,0]=3 27 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,0,0,0,0,1|2,0,0]=3 28 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,0,0,0,0,1|2,0,0]=3 29 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,0,0,0,0,1|2,0,0]=3 30 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,0,0,0,0,1|2,0,0]=3 31 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,0,0,0,0,1|2,0,0]=3 32 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,0,0,0,0,1|2,0,0]=3 33 B8R0.7 C=C\C=C\C=C/C(=O)O CHEBI:50487 [1,0,1,0,0,0|1,0,0]=3 34 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50483 [1,0,1,0,0,0|1,0,0]=3 35 B8R0.7 C=C\C=C\C=C\C(=O)O CHEBI:50484 [1,0,1,0,0,0|1,0,0]=3 36 B10R0.96 C(=C/C(=O)O)/C(=C\C(=O)O)/O CHEBI:17419 [0,1,1,0,0,0|2,0,0]=4 37 B10R0.96 C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O CHEBI:58139 [0,1,1,0,0,0|2,0,0]=4 38 B10R1.54 C/1=CC(=O)O\C1=C/C(=O)O CHEBI:38107 [0,1,0,0,1,0|1,0,0]=3 39 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:11972 [0,1,0,0,1,0|1,0,0]=3 40 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)O CHEBI:18371 [0,1,0,0,1,0|1,0,0]=3 41 B10R1.54 C/1=CC(=O)O\C1=C\C(=O)[O-] CHEBI:57263 [0,1,0,0,1,0|1,0,0]=3 42 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [0,1,0,0,0,1|1,0,0]=3 43 B12R1.21 c1cc(ccc1\C=C/C(=O)O)O CHEBI:17450 [0,1,0,0,0,1|2,0,0]=4 44 B12R1.21 c1cc(ccc1\C=C/C(=O)[O-])O CHEBI:58152 [0,1,0,0,0,1|2,0,0]=4 45 B12R1.21 c1cc(ccc1\C=C\C(=O)O)Cl CHEBI:61116 [0,1,0,0,0,1|2,0,0]=4 46 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:32374 [0,1,0,0,0,1|2,0,0]=4 47 B12R1.21 c1cc(ccc1\C=C\C(=O)O)O CHEBI:36090 [0,1,0,0,0,1|2,0,0]=4 48 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:12876 [0,1,0,0,0,1|2,0,0]=4 49 B12R1.21 c1cc(ccc1\C=C\C(=O)[O-])O CHEBI:32373 [0,1,0,0,0,1|2,0,0]=4 50 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,1,0,0,0,1|2,0,0]=4 51 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [0,1,0,0,0,1|2,0,0]=4 52 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,0,1|2,0,0]=4 53 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,1,0,0,0,1|2,0,0]=4 54 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [0,1,0,0,0,1|2,0,0]=4 55 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,1,0,0,0,1|2,0,0]=4 56 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,1,0,0,0,1|2,0,0]=4 57 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [0,1,0,0,0,1|2,0,0]=4 58 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [0,1,0,0,0,1|2,0,0]=4 59 B12R1.226 Cc1cccc(c1)\C=C\C(=O)O CHEBI:61118 [0,1,0,0,0,1|2,0,0]=4 60 B12R1.226 c1cc(cc(c1)O)\C=C/C(=O)O CHEBI:47926 [0,1,0,0,0,1|2,0,0]=4 61 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:32357 [0,1,0,0,0,1|2,0,0]=4 62 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)O CHEBI:47925 [0,1,0,0,0,1|2,0,0]=4 63 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47927 [0,1,0,0,0,1|2,0,0]=4 64 B12R1.226 c1cc(cc(c1)O)\C=C\C(=O)[O-] CHEBI:47928 [0,1,0,0,0,1|2,0,0]=4 65 B12R1.54 c1cc(oc1)C(=O)NCC(=O)O CHEBI:82912 [0,1,0,0,0,1|1,0,1]=4 66 B12R1.54 c1cc(oc1)C(=O)NCC(=O)[O-] CHEBI:133665 [0,1,0,0,0,1|1,0,1]=4 67 B12R1.104 C/1=CC(=O)O\C1=C/C(=O)C(=O)O CHEBI:65114 [0,2,0,0,0,0|1,0,0]=3 68 B12R1.104 C/1=CC(=O)O\C1=C/C(=O)C(=O)[O-] CHEBI:65081 [0,2,0,0,0,0|1,0,0]=3 69 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [0,0,1,1,0,0|1,0,1]=4 70 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [0,0,1,1,0,0|2,0,0]=4 71 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [0,0,1,1,0,0|2,0,0]=4 72 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [0,0,1,1,0,0|1,0,0]=3 73 B10R1.61 CC(C)c1ccccc1O CHEBI:38506 [0,0,1,1,0,0|1,0,1]=4 74 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [0,0,1,1,0,0|2,0,0]=4 75 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [0,0,1,1,0,0|2,0,0]=4 76 B10R1.61 Cc1ccccc1C(=O)[O-] CHEBI:28872 [0,0,1,1,0,0|2,0,0]=4 77 B10R1.61 c1cc(c(nc1)C(=O)O)O CHEBI:64342 [0,0,1,1,0,0|2,0,0]=4 78 B10R1.61 c1ccc(c(c1)C(=O)Cl)Cl CHEBI:60719 [0,0,1,1,0,0|2,0,0]=4 79 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [0,0,1,1,0,0|1,0,0]=3 80 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [0,0,1,1,0,0|2,0,0]=4 81 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [0,0,1,1,0,0|2,0,0]=4 82 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [0,0,1,1,0,0|2,0,0]=4 83 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [0,0,1,1,0,0|2,0,0]=4 84 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [0,0,1,1,0,0|1,0,0]=3 85 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [0,0,1,1,0,0|1,1,0]=4 86 B10R1.61 c1ccc(c(c1)C(=O)[O-])Cl CHEBI:28303 [0,0,1,1,0,0|2,0,0]=4 87 B10R1.61 c1ccc(c(c1)C(=O)[O-])F CHEBI:27839 [0,0,1,1,0,0|2,0,0]=4 88 B10R1.61 c1ccc(c(c1)C(=O)[O-])I CHEBI:59122 [0,0,1,1,0,0|2,0,0]=4 89 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [0,0,1,1,0,0|2,0,0]=4 90 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [0,0,1,1,0,0|1,0,0]=3 91 B10R1.61 c1ccc(c(c1)C(=O)[O-])S CHEBI:59127 [0,0,1,1,0,0|1,1,0]=4 92 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [0,0,1,1,0,0|1,1,0]=4 93 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [0,0,1,1,0,0|2,0,0]=4 94 B10R1.113 Cc1cccc(c1)C(=O)O CHEBI:10589 [0,0,1,1,0,0|2,0,0]=4 95 B10R1.113 Cc1cccc(c1)C(=O)[O-] CHEBI:28795 [0,0,1,1,0,0|2,0,0]=4 96 B10R1.113 c1cc(cc(c1)Cl)C(=O)O CHEBI:49410 [0,0,1,1,0,0|2,0,0]=4 97 B10R1.113 c1cc(cc(c1)Cl)C(=O)[O-] CHEBI:19984 [0,0,1,1,0,0|2,0,0]=4 98 B10R1.113 c1cc(cc(c1)F)C(=O)O CHEBI:20021 [0,0,1,1,0,0|2,0,0]=4 99 B10R1.113 c1cc(cc(c1)F)C(=O)[O-] CHEBI:28665 [0,0,1,1,0,0|2,0,0]=4 100 B10R1.113 c1cc(cc(c1)N)C(=O)N CHEBI:64042 [0,0,1,1,0,0|2,0,0]=4 101 B10R1.113 c1cc(cc(c1)N)C(=O)O CHEBI:42682 [0,0,1,1,0,0|2,0,0]=4 102 B10R1.113 c1cc(cc(c1)N)C(=O)[O-] CHEBI:30761 [0,0,1,1,0,0|2,0,0]=4 103 B10R1.113 c1cc(cc(c1)O)C(=O)O CHEBI:30764 [0,0,1,1,0,0|1,0,0]=3 104 B10R1.113 c1cc(cc(c1)O)C(=O)[O-] CHEBI:16193 [0,0,1,1,0,0|1,0,0]=3 105 B10R1.113 c1cc(cc(c1)O)[N+](=O)[O-] CHEBI:34346 [0,0,1,1,0,0|2,0,0]=4 106 B10R2.7 C1C=CC=C2C1=CC=C2 CHEBI:33055 [1,0,0,1,0,0|1,0,0]=3 107 B10R2.7 C1C=CC=C2C1=NC=N2 CHEBI:36623 [1,0,0,1,0,0|2,0,0]=4 108 B10R2.7 c1cc2c(nc1)nco2 CHEBI:38581 [1,0,0,1,0,0|2,0,0]=4 109 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,1,0,0|1,0,1]=4 110 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,1,0,0|1,0,1]=4 111 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,1,0,0|1,0,1]=4 112 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,1,0,0|1,0,1]=4 113 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,1,0,0|0,0,1]=3 114 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,1,0,0|0,1,1]=4 115 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,1,0,0|1,0,1]=4 116 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [1,0,0,1,0,0|1,0,1]=4 117 B10R2.7 c1ccn2cccc2c1 CHEBI:35583 [1,0,0,1,0,0|1,0,1]=4 118 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [0,0,0,1,0,1|2,0,0]=4 119 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [0,0,0,1,0,1|2,0,0]=4 120 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,0,1,0,1|2,0,0]=4 121 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,1,0,1|2,0,0]=4 122 B12R2.100 c1c[nH]c2=CC(=O)C(=O)C=c21 CHEBI:27406 [0,1,0,1,0,0|1,0,1]=4 123 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [0,0,0,0,2,0|1,0,0]=3 124 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [0,0,0,0,2,0|0,0,0]=2 125 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [0,0,0,0,2,0|2,0,0]=4 126 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [0,0,0,0,2,0|2,0,0]=4 127 B8R1.7 c1cc(oc1)C(=O)O CHEBI:30845 [0,0,0,0,2,0|1,0,0]=3 128 B8R1.7 c1cc(oc1)C(=O)[O-] CHEBI:16739 [0,0,0,0,2,0|1,0,0]=3 129 B8R1.7 c1cc(oc1)[N+](=O)[O-] CHEBI:34890 [0,0,0,0,2,0|2,0,0]=4 130 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [0,0,0,0,2,0|1,1,0]=4 131 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [0,0,0,0,2,0|1,1,0]=4 132 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [1,0,0,0,0,1|1,0,0]=3