0 B14R2.781 CC(=O)c1ccc2ccccc2c1 CHEBI:52364 [0,0,0,0,0,0|0,0,0]=0 1 B14R2.781 c1ccc2c(c1)ccc(n2)C(=O)O CHEBI:18386 [0,0,0,0,0,0|2,0,0]=2 2 B14R2.781 c1ccc2c(c1)ccc(n2)C(=O)[O-] CHEBI:19775 [0,0,0,0,0,0|2,0,0]=2 3 B14R2.781 c1ccc2cc(ccc2c1)C(=O)N CHEBI:88317 [0,0,0,0,0,0|1,0,0]=1 4 B14R2.781 c1ccc2cc(ccc2c1)C(=O)O CHEBI:36106 [0,0,0,0,0,0|1,0,0]=1 5 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] CHEBI:36107 [0,0,0,0,0,0|1,0,0]=1 6 B14R2.781 c1ccc2cc(ccc2c1)[N+](=O)[O-] CHEBI:50637 [0,0,0,0,0,0|2,0,0]=2 7 B13R2.57 C=Cc1ccc2ccccc2c1 CHEBI:51325 [1,0,0,0,0,0|0,0,1]=2 8 B13R2.57 COc1ccc2c(c1)cccn2 CHEBI:72822 [1,0,0,0,0,0|2,0,0]=3 9 B13R2.57 c1ccc2cc(ccc2c1)C=O CHEBI:52368 [1,0,0,0,0,0|0,0,0]=1 10 B13R2.57 c1ccc2cc(ccc2c1)CO CHEBI:27615 [1,0,0,0,0,0|0,0,2]=3 11 B15R2.627 c1ccc2c(c1)ccc(c2O)C(=O)O CHEBI:36108 [0,1,0,0,0,0|1,0,0]=2 12 B15R2.627 c1ccc2c(c1)ccc(c2O)C(=O)[O-] CHEBI:15992 [0,1,0,0,0,0|1,0,0]=2 13 B15R2.4441 c1ccc2cc(ccc2c1)S(=O)(=O)O CHEBI:44229 [0,1,0,0,0,0|2,0,0]=3 14 B15R2.4441 c1ccc2cc(ccc2c1)S(=O)(=O)[O-] CHEBI:25476 [0,1,0,0,0,0|2,0,0]=3 15 B15R2.7180 Cc1cnc2cc(ccc2n1)C(=O)O CHEBI:132798 [0,1,0,0,0,0|3,0,0]=4 16 B15R2.14951 c1ccc2c(c1)c(cc(n2)C(=O)O)O CHEBI:18344 [0,1,0,0,0,0|2,0,0]=3 17 B15R2.14951 c1ccc2c(c1)c(cc(n2)C(=O)[O-])O CHEBI:58454 [0,1,0,0,0,0|2,0,0]=3 18 B15R2.16121 c1ccc2c(c1)C=CC(O2)(C(=O)O)O CHEBI:28992 [0,1,0,0,0,0|2,0,1]=4 19 B15R2.16121 c1ccc2c(c1)C=CC(O2)(C(=O)[O-])O CHEBI:59350 [0,1,0,0,0,0|2,0,1]=4 20 B13R1.90 c1ccc(c(c1)\C=C\C(=O)O)C#N CHEBI:59069 [0,0,1,0,0,0|2,0,1]=4 21 B13R1.90 c1ccc(c(c1)\C=C\C(=O)[O-])C#N CHEBI:59070 [0,0,1,0,0,0|2,0,1]=4 22 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)O CHEBI:24809 [0,0,0,0,1,0|2,0,0]=3 23 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)[O-] CHEBI:62448 [0,0,0,0,1,0|2,0,0]=3 24 B13R2.430 c1cc2c(cc[nH]2)cc1C(=O)O CHEBI:131778 [0,0,0,0,1,0|2,0,0]=3 25 B13R2.435 c1ccc2c(c1)[nH]c(n2)C(=O)O CHEBI:46117 [0,0,0,0,1,0|3,0,0]=4 26 B15R2.1668 c1ccc2cc(ccc2c1)CC(=O)O CHEBI:37837 [0,0,0,0,0,1|1,0,0]=2 27 B12R1.125 c1ccc(c(c1)\C=C/C(=O)O)O CHEBI:28873 [1,0,1,0,0,0|2,0,0]=4 28 B12R1.125 c1ccc(c(c1)\C=C/C(=O)[O-])O CHEBI:47921 [1,0,1,0,0,0|2,0,0]=4 29 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18125 [1,0,1,0,0,0|2,0,0]=4 30 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)O CHEBI:18176 [1,0,1,0,0,0|2,0,0]=4 31 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:11594 [1,0,1,0,0,0|2,0,0]=4 32 B12R1.125 c1ccc(c(c1)\C=C\C(=O)[O-])O CHEBI:12875 [1,0,1,0,0,0|2,0,0]=4 33 B12R1.43 c1ccc(cc1)C=C(C(=O)O)O CHEBI:32815 [1,0,1,0,0,0|2,0,0]=4 34 B12R1.43 c1ccc(cc1)C=C(C(=O)[O-])O CHEBI:16815 [1,0,1,0,0,0|2,0,0]=4 35 B12R2.24 Cc1cc2ccccc2nc1 CHEBI:20140 [2,0,0,0,0,0|1,0,0]=3 36 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [2,0,0,0,0,0|0,0,0]=2 37 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [2,0,0,0,0,0|1,0,0]=3 38 B12R2.24 Cc1cnc2ccccc2n1 CHEBI:132812 [2,0,0,0,0,0|2,0,0]=4 39 B12R2.24 c1cc2cc(ccc2nc1)O CHEBI:48994 [2,0,0,0,0,0|1,0,1]=4 40 B12R2.24 c1cc2ccc(cc2nc1)O CHEBI:48980 [2,0,0,0,0,0|1,0,1]=4 41 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [2,0,0,0,0,0|1,0,0]=3 42 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [2,0,0,0,0,0|1,0,0]=3 43 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [2,0,0,0,0,0|1,0,1]=4 44 B12R2.24 c1ccc2cc(ccc2c1)N CHEBI:27878 [2,0,0,0,0,0|1,0,0]=3 45 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [2,0,0,0,0,0|0,0,1]=3 46 B14R1.161 c1ccc(c(c1)\C=C\C(=O)C(=O)O)O CHEBI:59354 [0,1,1,0,0,0|2,0,0]=4 47 B14R1.161 c1ccc(c(c1)\C=C\C(=O)C(=O)[O-])O CHEBI:59353 [0,1,1,0,0,0|2,0,0]=4 48 B14R2.92 c1ccc2c(c1)c(=O)c(c[nH]2)C=O CHEBI:74805 [1,1,0,0,0,0|1,0,0]=3 49 B14R2.92 c1ccc2c(c1)ccc(c2O)C=O CHEBI:28091 [1,1,0,0,0,0|0,0,0]=2 50 B14R2.134 COc1ccc2ccc(=O)oc2c1 CHEBI:5679 [1,1,0,0,0,0|2,0,0]=4 51 B14R2.95 COC(=O)c1c[nH]c2c1cccc2 CHEBI:65019 [0,1,0,0,1,0|1,0,0]=3 52 B14R2.95 c1ccc2c(c1)c(c[nH]2)C(=O)C=O CHEBI:133418 [0,1,0,0,1,0|1,0,1]=4 53 B14R2.25733 CC(=O)n1cc(c2c1cccc2)O CHEBI:15363 [0,1,0,0,1,0|1,0,0]=3 54 B14R2.450 Cc1c2ccccc2[nH]c1C(=O)O CHEBI:85902 [0,1,0,0,1,0|2,0,0]=4 55 B14R2.450 Cc1c2ccccc2[nH]c1C(=O)[O-] CHEBI:85502 [0,1,0,0,1,0|2,0,0]=4 56 B16R2.5347 c1ccc2cc(ccc2c1)NC(=O)CN CHEBI:90347 [0,1,0,0,0,1|0,0,0]=2 57 B16R2.82802 c1ccc2cc(ccc2c1)OP(=O)(O)O CHEBI:91043 [0,1,0,0,0,1|2,0,0]=4 58 B16R2.23331 c1ccc2c(c1)C(=O)C=C(C2=O)C(=O)O CHEBI:88158 [0,2,0,0,0,0|1,0,0]=3 59 B16R2.23331 c1ccc2c(c1)C(=O)C=C(C2=O)C(=O)[O-] CHEBI:87842 [0,2,0,0,0,0|1,0,0]=3 60 B16R2.23331 c1ccc2c(c1)c(cc(c2O)C(=O)O)O CHEBI:18094 [0,2,0,0,0,0|1,0,0]=3 61 B16R2.23331 c1ccc2c(c1)c(cc(c2O)C(=O)[O-])O CHEBI:11173 [0,2,0,0,0,0|1,0,0]=3 62 B16R2.23372 c1ccc2c(c1)c(=O)c(c([nH]2)O)C(=O)O CHEBI:74804 [0,2,0,0,0,0|2,0,0]=4 63 B16R2.11987 c1cc(cc2c1cc(cc2)S(=O)(=O)O)N CHEBI:20700 [0,2,0,0,0,0|2,0,0]=4 64 B16R2.22857 c1cc2cc(ccc2c(c1)N)S(=O)(=O)O CHEBI:44188 [0,2,0,0,0,0|2,0,0]=4 65 B16R2.133406 c1cc2c(cc1Cl)nc(cc2O)C(=O)O CHEBI:63965 [0,2,0,0,0,0|2,0,0]=4 66 B16R2.24425 c1cc2c(ccc(c2cc1C(=O)O)O)O CHEBI:64284 [0,2,0,0,0,0|1,0,0]=3 67 B16R2.24425 c1cc2c(ccc(c2cc1C(=O)[O-])O)O CHEBI:64254 [0,2,0,0,0,0|1,0,0]=3 68 B16R2.22890 c1cc2c(cc(nc2c(c1)O)C(=O)O)O CHEBI:10072 [0,2,0,0,0,0|2,0,0]=4 69 B16R2.22890 c1cc2c(cc(nc2c(c1)O)C(=O)[O-])O CHEBI:71201 [0,2,0,0,0,0|2,0,0]=4 70 B14R2.31359 c1ccc2c(c1)c(ccn2)C(=O)O CHEBI:18311 [0,0,1,1,0,0|2,0,0]=4 71 B14R2.31359 c1ccc2c(c1)c(ccn2)C(=O)[O-] CHEBI:58440 [0,0,1,1,0,0|2,0,0]=4 72 B14R2.31359 c1ccc2c(c1)cccc2C(=O)O CHEBI:36466 [0,0,1,1,0,0|1,0,0]=3 73 B14R2.31359 c1ccc2c(c1)cccc2C(=O)[O-] CHEBI:36298 [0,0,1,1,0,0|1,0,0]=3 74 B14R2.31359 c1ccc2c(c1)cccc2[N+](=O)[O-] CHEBI:34104 [0,0,1,1,0,0|2,0,0]=4 75 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [1,0,0,0,1,0|1,0,0]=3 76 B12R2.32 c1ccc2c(c1)[nH]c(n2)C=O CHEBI:36636 [1,0,0,0,1,0|2,0,0]=4 77 B14R1.68 CC(=O)Oc1ccc(cc1)\C=C\C=O CHEBI:86561 [0,0,1,0,0,1|1,0,0]=3 78 B16R2.477 c1ccc2cc(ccc2c1)OCC(=O)O CHEBI:50397 [0,0,0,0,0,2|1,0,0]=3