0 B13R2.435 c1ccc2c(c1)[nH]c(n2)C(=O)O CHEBI:46117 [0,0,0,0,0,0|1,0,0]=1 1 B12R2.32 c1ccc2c(c1)[nH]c(n2)C=O CHEBI:36636 [1,0,0,0,0,0|1,0,0]=2 2 B14R2.450 Cc1c2ccccc2[nH]c1C(=O)O CHEBI:85902 [0,1,0,0,0,0|0,0,0]=1 3 B14R2.450 Cc1c2ccccc2[nH]c1C(=O)[O-] CHEBI:85502 [0,1,0,0,0,0|0,0,1]=2 4 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [0,0,1,0,0,0|1,0,0]=2 5 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [0,0,1,0,0,0|1,0,1]=3 6 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,0,1,0,0,0|1,0,1]=3 7 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,0,1,0,0,0|1,0,2]=4 8 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,0,1,0,0,0|0,0,2]=3 9 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,0,1,0,0,0|1,0,2]=4 10 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,0,1,0,0,0|0,0,3]=4 11 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,0,1,0,0,0|0,0,3]=4 12 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,0,1,0,0,0|1,0,2]=4 13 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,0,1,0,0,0|0,0,2]=3 14 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,0,1,0,0,0|1,0,2]=4 15 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,0,1,0,0,0|0,0,3]=4 16 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,0,1,0,0,0|0,0,3]=4 17 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,0,1,0,0,0|0,0,2]=3 18 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,0,1,0,0,0|1,0,2]=4 19 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,0,1,0,0,0|0,0,3]=4 20 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,0,1,0,0,0|0,0,3]=4 21 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,0,1,0,0,0|1,0,2]=4 22 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [0,0,1,0,0,0|1,0,0]=2 23 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [0,0,1,0,0,0|1,0,1]=3 24 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [0,0,1,0,0,0|1,0,0]=2 25 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [0,0,1,0,0,0|1,0,0]=2 26 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [0,0,1,0,0,0|1,0,1]=3 27 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [0,0,1,0,0,0|1,0,1]=3 28 B14R2.781 CC(=O)c1ccc2ccccc2c1 CHEBI:52364 [0,0,0,0,0,1|2,0,0]=3 29 B14R2.781 c1ccc2c(c1)ccc(n2)C(=O)O CHEBI:18386 [0,0,0,0,0,1|0,0,1]=2 30 B14R2.781 c1ccc2c(c1)ccc(n2)C(=O)[O-] CHEBI:19775 [0,0,0,0,0,1|0,0,2]=3 31 B14R2.781 c1ccc2cc(ccc2c1)C(=O)N CHEBI:88317 [0,0,0,0,0,1|2,0,0]=3 32 B14R2.781 c1ccc2cc(ccc2c1)C(=O)O CHEBI:36106 [0,0,0,0,0,1|1,0,0]=2 33 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] CHEBI:36107 [0,0,0,0,0,1|1,0,1]=3 34 B14R2.781 c1ccc2cc(ccc2c1)[N+](=O)[O-] CHEBI:50637 [0,0,0,0,0,1|2,0,1]=4 35 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [1,0,1,0,0,0|1,0,0]=3 36 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [1,0,1,0,0,0|1,0,0]=3 37 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [1,0,1,0,0,0|1,0,0]=3 38 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [1,0,1,0,0,0|0,0,2]=4 39 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,0,1,0,0,0|0,0,2]=4 40 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [1,0,1,0,0,0|0,0,1]=3 41 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [1,0,1,0,0,0|1,0,1]=4 42 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [1,0,1,0,0,0|1,0,0]=3 43 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [1,0,1,0,0,0|0,0,0]=2 44 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [1,0,1,0,0,0|0,0,1]=3 45 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [1,0,1,0,0,0|1,0,0]=3 46 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [1,0,1,0,0,0|1,0,0]=3 47 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [1,0,1,0,0,0|0,0,0]=2 48 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [1,0,1,0,0,0|0,0,0]=2 49 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [1,0,1,0,0,0|0,0,1]=3 50 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [1,0,1,0,0,0|0,0,1]=3 51 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [2,0,0,0,0,0|0,0,1]=3 52 B11R2.10 c1cc2c([nH]c(=O)o2)nc1 CHEBI:38580 [2,0,0,0,0,0|2,0,0]=4 53 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [2,0,0,0,0,0|0,0,1]=3 54 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [2,0,0,0,0,0|1,0,1]=4 55 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [2,0,0,0,0,0|0,0,1]=3 56 B11R2.10 c1ccc2c(c1)[nH]c(n2)N CHEBI:27822 [2,0,0,0,0,0|2,0,0]=4 57 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [2,0,0,0,0,0|1,0,0]=3 58 B11R2.10 c1ccc2c(c1)nc(s2)O CHEBI:115196 [2,0,0,0,0,0|1,0,1]=4 59 B13R1.133 c1cc(ccc1CC(=O)C(=O)O)O CHEBI:15999 [0,1,1,0,0,0|1,0,1]=4 60 B13R1.133 c1cc(ccc1CC(C(=O)O)N)F CHEBI:84060 [0,1,1,0,0,0|0,0,2]=4 61 B13R1.133 c1cc(ccc1CC(C(=O)O)N)O CHEBI:18186 [0,1,1,0,0,0|0,0,2]=4 62 B13R1.133 c1cc(ccc1CC(C(=O)O)N)[OH+] CHEBI:32787 [0,1,1,0,0,0|0,0,2]=4 63 B13R1.133 c1cc(ccc1CC(C(=O)O)N)[O] CHEBI:32783 [0,1,1,0,0,0|0,0,2]=4 64 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)Cl CHEBI:47069 [0,1,1,0,0,0|0,0,2]=4 65 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)F CHEBI:10625 [0,1,1,0,0,0|0,0,2]=4 66 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)F CHEBI:44909 [0,1,1,0,0,0|0,0,2]=4 67 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)O CHEBI:17895 [0,1,1,0,0,0|0,0,2]=4 68 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)[OH+] CHEBI:32763 [0,1,1,0,0,0|0,0,2]=4 69 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)[O] CHEBI:32759 [0,1,1,0,0,0|0,0,2]=4 70 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)N)O CHEBI:28479 [0,1,1,0,0,0|0,0,2]=4 71 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)N)[OH+] CHEBI:32776 [0,1,1,0,0,0|0,0,2]=4 72 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)N)[O] CHEBI:32777 [0,1,1,0,0,0|0,0,2]=4 73 B13R1.133 c1cc(ccc1\C=C(\C(=O)O)/O)O CHEBI:27683 [0,1,1,0,0,0|1,0,0]=3 74 B13R1.133 c1cc(ccc1\C=C(\C(=O)O)/S)I CHEBI:130910 [0,1,1,0,0,0|1,0,0]=3 75 B13R1.135 COC(=O)[C@H](Cc1ccccc1)N CHEBI:49339 [0,1,1,0,0,0|0,0,2]=4 76 B13R1.148 c1cc(cc(c1)Cl)C[C@@H](C(=O)O)N CHEBI:49597 [0,1,1,0,0,0|0,0,2]=4 77 B13R1.148 c1cc(cc(c1)F)C[C@@H](C(=O)O)N CHEBI:77957 [0,1,1,0,0,0|0,0,2]=4 78 B13R1.148 c1cc(cc(c1)O)C[C@@H](C(=O)O)N CHEBI:44303 [0,1,1,0,0,0|0,0,2]=4 79 B13R1.152 C[C@@H](c1ccccc1)C(=O)C(=O)O CHEBI:74122 [0,1,1,0,0,0|1,0,1]=4 80 B13R1.152 C[C@@H](c1ccccc1)[C@@H](C(=O)O)N CHEBI:77031 [0,1,1,0,0,0|0,0,2]=4 81 B13R1.152 c1ccc(cc1)[C@@H](C(=O)C(=O)O)O CHEBI:73985 [0,1,1,0,0,0|1,0,1]=4 82 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O CHEBI:16795 [0,1,1,0,0,0|0,0,2]=4 83 B13R1.202 c1ccc(c(c1)CC(C(=O)O)N)O CHEBI:91038 [0,1,1,0,0,0|0,0,2]=4 84 B13R1.202 c1ccc(c(c1)C[C@@H](C(=O)O)N)O CHEBI:91037 [0,1,1,0,0,0|0,0,2]=4 85 B13R1.202 c1ccc(c(c1)C[C@H](C(=O)O)N)O CHEBI:91041 [0,1,1,0,0,0|0,0,2]=4 86 B13R1.418 CN[C@@H](Cc1ccccc1)C(=O)O CHEBI:43980 [0,1,1,0,0,0|0,0,2]=4 87 B13R1.418 c1ccc(cc1)C[C@@H](C(=O)O)NO CHEBI:47990 [0,1,1,0,0,0|0,0,2]=4 88 B13R1.418 c1ccc(cc1)C\C(=N\O)\C(=O)O CHEBI:131386 [0,1,1,0,0,0|0,0,2]=4 89 B13R1.90 c1ccc(c(c1)\C=C\C(=O)O)C#N CHEBI:59069 [0,1,1,0,0,0|0,0,1]=3 90 B13R1.90 c1ccc(c(c1)\C=C\C(=O)[O-])C#N CHEBI:59070 [0,1,1,0,0,0|0,0,2]=4 91 B13R1.150 c1cc(c(c(c1)O)O)\C=C\C(=O)O CHEBI:32356 [0,1,1,0,0,0|1,0,0]=3 92 B13R1.150 c1cc(c(c(c1)O)O)\C=C\C(=O)O CHEBI:48681 [0,1,1,0,0,0|1,0,0]=3 93 B13R1.150 c1cc(c(c(c1)O)O)\C=C\C(=O)[O-] CHEBI:58642 [0,1,1,0,0,0|1,0,1]=4 94 B13R1.201 c1ccc(c(c1)C(=O)CC(=O)O)N CHEBI:131950 [0,1,1,0,0,0|0,0,1]=3 95 B13R1.201 c1ccc(c(c1)C(=O)CC(=O)[O-])N CHEBI:131446 [0,1,1,0,0,0|0,0,2]=4 96 B13R2.45 c1ccc2c(c1)CC(C2=O)C=O CHEBI:27534 [1,1,0,0,0,0|1,0,1]=4 97 B15R2.1569 COC(=O)Nc1[nH]c2ccccc2n1 CHEBI:3392 [0,1,0,0,0,1|1,0,0]=3 98 B15R2.627 c1ccc2c(c1)ccc(c2O)C(=O)O CHEBI:36108 [0,1,0,0,0,1|1,0,0]=3 99 B15R2.627 c1ccc2c(c1)ccc(c2O)C(=O)[O-] CHEBI:15992 [0,1,0,0,0,1|1,0,1]=4 100 B15R2.4441 c1ccc2cc(ccc2c1)S(=O)(=O)O CHEBI:44229 [0,1,0,0,0,1|2,0,0]=4 101 B15R2.14951 c1ccc2c(c1)c(cc(n2)C(=O)O)O CHEBI:18344 [0,1,0,0,0,1|0,0,1]=3 102 B15R2.14951 c1ccc2c(c1)c(cc(n2)C(=O)[O-])O CHEBI:58454 [0,1,0,0,0,1|0,0,2]=4 103 B15R2.16121 c1ccc2c(c1)C=CC(O2)(C(=O)O)O CHEBI:28992 [0,1,0,0,0,1|1,0,1]=4 104 B15R2.13629 Cc1cccc2c1c(c([nH]2)C(=O)O)C CHEBI:87459 [0,2,0,0,0,0|0,0,0]=2 105 B15R2.13629 Cc1cccc2c1c(c([nH]2)C(=O)[O-])C CHEBI:87160 [0,2,0,0,0,0|0,0,1]=3 106 B15R2.1102 C1C(NC2=CC(=O)C(=O)C=C21)C(=O)O CHEBI:49108 [0,2,0,0,0,0|0,0,2]=4 107 B15R2.1102 C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O CHEBI:49109 [0,2,0,0,0,0|0,0,2]=4 108 B15R2.1102 C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O CHEBI:15772 [0,2,0,0,0,0|0,0,2]=4 109 B15R2.1102 c1c2c(cc(c1O)O)N[C@@H](C2)C(=O)O CHEBI:60872 [0,2,0,0,0,0|0,0,2]=4 110 B15R2.1102 c1c2cc([nH]c2cc(c1O)O)C(=O)O CHEBI:2003 [0,2,0,0,0,0|0,0,0]=2 111 B15R2.1102 c1c2cc([nH]c2cc(c1O)O)C(=O)[O-] CHEBI:16875 [0,2,0,0,0,0|0,0,1]=3 112 B15R2.1102 c1c2cc([nH]c2cc(c1[O-])[O-])C(=O)[O-] CHEBI:20515 [0,2,0,0,0,0|0,0,1]=3 113 B15R2.4834 COc1ccc2c(c1)cc([nH]2)C(=O)O CHEBI:133222 [0,2,0,0,0,0|0,0,0]=2 114 B13R2.369 Cc1cc2ccccc2[nH]c1=O CHEBI:20114 [0,0,1,1,0,0|2,0,0]=4 115 B13R2.369 c1ccc2cc(c(cc2c1)O)O CHEBI:38135 [0,0,1,1,0,0|2,0,0]=4 116 B13R2.5179 c1cc2c(ccc(=O)[nH]2)c(c1)O CHEBI:48995 [0,0,1,1,0,0|2,0,0]=4 117 B13R2.5179 c1cc2cc(ccc2c(c1)O)O CHEBI:42040 [0,0,1,1,0,0|2,0,0]=4 118 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)O CHEBI:24809 [0,0,1,1,0,0|2,0,0]=4 119 B13R2.430 c1cc2c(cc[nH]2)cc1C(=O)O CHEBI:131778 [0,0,1,1,0,0|2,0,0]=4 120 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,0,1,0,1,0|2,0,0]=4 121 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [0,0,1,0,1,0|0,0,2]=4 122 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [0,0,1,0,1,0|0,0,2]=4 123 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [0,0,1,0,1,0|0,0,2]=4 124 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,0,1,0,1,0|1,0,0]=3 125 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,0,1,0,1,0|1,0,1]=4 126 B11R1.36 c1ccc(cc1)C(C(=O)O)N CHEBI:55484 [0,0,1,0,1,0|0,0,1]=3 127 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [0,0,1,0,1,0|1,0,1]=4 128 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)N CHEBI:439819 [0,0,1,0,1,0|0,0,1]=3 129 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [0,0,1,0,1,0|1,0,1]=4 130 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)N CHEBI:44962 [0,0,1,0,1,0|0,0,1]=3 131 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [0,0,1,0,1,0|1,0,1]=4 132 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [0,0,1,0,1,0|1,0,1]=4 133 B13R1.351 c1ccc(cc1)CC[C@@H](C(=O)O)N CHEBI:43103 [0,0,1,0,0,1|0,0,2]=4 134 B13R2.57 C=Cc1ccc2ccccc2c1 CHEBI:51325 [1,0,0,0,0,1|2,0,0]=4 135 B13R2.57 c1ccc2cc(ccc2c1)C=O CHEBI:52368 [1,0,0,0,0,1|1,0,0]=3 136 B13R2.57 c1ccc2cc(ccc2c1)CO CHEBI:27615 [1,0,0,0,0,1|1,0,1]=4 137 B15R2.1660 c1ccc2c(c1)cc([nH]2)\C=C\C(=O)O CHEBI:90333 [0,0,0,0,0,2|0,0,0]=2 138 B15R2.1668 c1ccc2cc(ccc2c1)CC(=O)O CHEBI:37837 [0,0,0,0,0,2|1,0,0]=3