0 B15R1.890 c1cc(c(cc1[C@H]([C@@H](C(=O)O)N)O)O)O CHEBI:31524 [0,0,0,0,0,0|0,0,0]=0 1 B14R1.686 C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N CHEBI:16852 [1,0,0,0,0,0|0,0,2]=3 2 B14R1.686 Cc1cc(ccc1O)C[C@@H](C(=O)O)N CHEBI:79076 [1,0,0,0,0,0|1,0,0]=2 3 B14R1.686 Cc1cc(ccc1O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:78239 [1,0,0,0,0,0|1,0,2]=4 4 B14R1.686 c1c[n+](cc(c1O)O)C[C@@H](C(=O)O)N CHEBI:17993 [1,0,0,0,0,0|1,0,0]=2 5 B14R1.686 c1cc(c(cc1CC(=O)C(=O)O)I)O CHEBI:28039 [1,0,0,0,0,0|2,0,1]=4 6 B14R1.686 c1cc(c(cc1CC(=O)C(=O)O)O)O CHEBI:19891 [1,0,0,0,0,0|1,0,1]=3 7 B14R1.686 c1cc(c(cc1CC(=O)C(=O)[O-])O)O CHEBI:29055 [1,0,0,0,0,0|1,0,2]=4 8 B14R1.686 c1cc(c(cc1CC(C(=O)O)N)F)O CHEBI:32771 [1,0,0,0,0,0|1,0,0]=2 9 B14R1.686 c1cc(c(cc1CC(C(=O)O)N)O)O CHEBI:49168 [1,0,0,0,0,0|0,0,0]=1 10 B14R1.686 c1cc(c(cc1CC(C(=O)O)O)O)O CHEBI:17807 [1,0,0,0,0,0|1,0,0]=2 11 B14R1.686 c1cc(c(cc1CC(C(=O)[O-])O)O)O CHEBI:58279 [1,0,0,0,0,0|1,0,1]=3 12 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)O)N)Br)O CHEBI:53668 [1,0,0,0,0,0|1,0,0]=2 13 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O CHEBI:53678 [1,0,0,0,0,0|1,0,0]=2 14 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)O)N)F)O CHEBI:46534 [1,0,0,0,0,0|1,0,0]=2 15 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)O)N)I)O CHEBI:27847 [1,0,0,0,0,0|1,0,0]=2 16 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)O)N)O)O CHEBI:15765 [1,0,0,0,0,0|0,0,0]=1 17 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)[O-])N)O)O CHEBI:67012 [1,0,0,0,0,0|0,0,1]=2 18 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)[O-])[NH3+])I)O CHEBI:59898 [1,0,0,0,0,0|1,0,2]=4 19 B14R1.686 c1cc(c(cc1C[C@@H](C(=O)[O-])[NH3+])O)O CHEBI:57504 [1,0,0,0,0,0|0,0,2]=3 20 B14R1.686 c1cc(c(cc1C[C@H](C(=O)O)N)F)O CHEBI:32770 [1,0,0,0,0,0|1,0,0]=2 21 B14R1.686 c1cc(c(cc1C[C@H](C(=O)O)N)O)O CHEBI:49169 [1,0,0,0,0,0|0,0,0]=1 22 B14R1.686 c1cc(c(cc1C[C@H](C(=O)O)O)O)O CHEBI:71572 [1,0,0,0,0,0|1,0,0]=2 23 B14R1.686 c1cc(c(cc1C[C@H](C(=O)[O-])O)O)O CHEBI:71492 [1,0,0,0,0,0|1,0,1]=3 24 B14R1.686 c1cn(cc(c1=O)O)C[C@@H](C(=O)O)N CHEBI:29063 [1,0,0,0,0,0|1,0,1]=3 25 B16R2.133342 Cc1c(ccc2c1oc(=O)c(c2O)N)O CHEBI:74154 [0,0,0,1,0,0|1,0,2]=4 26 B13R1.132 c1cc(ccc1C(CC(=O)O)N)O CHEBI:16939 [2,0,0,0,0,0|1,0,0]=3 27 B13R1.132 c1cc(ccc1C(CC(=O)[O-])N)O CHEBI:19960 [2,0,0,0,0,0|1,0,1]=4 28 B13R1.132 c1cc(ccc1C(CC(=O)[O-])[NH3+])O CHEBI:57956 [2,0,0,0,0,0|1,0,1]=4 29 B13R1.133 c1cc(ccc1CC(=O)C(=O)O)O CHEBI:15999 [2,0,0,0,0,0|1,0,1]=4 30 B13R1.133 c1cc(ccc1CC(C(=O)O)N)F CHEBI:84060 [2,0,0,0,0,0|1,0,0]=3 31 B13R1.133 c1cc(ccc1CC(C(=O)O)N)O CHEBI:18186 [2,0,0,0,0,0|0,0,0]=2 32 B13R1.133 c1cc(ccc1CC(C(=O)O)N)[OH+] CHEBI:32787 [2,0,0,0,0,0|0,0,0]=2 33 B13R1.133 c1cc(ccc1CC(C(=O)O)N)[O] CHEBI:32783 [2,0,0,0,0,0|0,0,1]=3 34 B13R1.133 c1cc(ccc1CC(C(=O)O)O)O CHEBI:17385 [2,0,0,0,0,0|1,0,0]=3 35 B13R1.133 c1cc(ccc1CC(C(=O)O)[NH3+])O CHEBI:32786 [2,0,0,0,0,0|0,0,1]=3 36 B13R1.133 c1cc(ccc1CC(C(=O)[O-])N)O CHEBI:32784 [2,0,0,0,0,0|0,0,1]=3 37 B13R1.133 c1cc(ccc1CC(C(=O)[O-])N)[O-] CHEBI:32785 [2,0,0,0,0,0|0,0,2]=4 38 B13R1.133 c1cc(ccc1CC(C(=O)[O-])O)O CHEBI:36659 [2,0,0,0,0,0|1,0,1]=4 39 B13R1.133 c1cc(ccc1C[C@@H](C(=O)N)N)O CHEBI:21412 [2,0,0,0,0,0|1,0,0]=3 40 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)Cl CHEBI:47069 [2,0,0,0,0,0|1,0,0]=3 41 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)F CHEBI:10625 [2,0,0,0,0,0|1,0,0]=3 42 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)F CHEBI:44909 [2,0,0,0,0,0|1,0,0]=3 43 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)O CHEBI:17895 [2,0,0,0,0,0|0,0,0]=2 44 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)[OH+] CHEBI:32763 [2,0,0,0,0,0|0,0,0]=2 45 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)N)[O] CHEBI:32759 [2,0,0,0,0,0|0,0,1]=3 46 B13R1.133 c1cc(ccc1C[C@@H](C(=O)O)[NH3+])O CHEBI:32762 [2,0,0,0,0,0|0,0,1]=3 47 B13R1.133 c1cc(ccc1C[C@@H](C(=O)[O-])N)O CHEBI:32760 [2,0,0,0,0,0|0,0,1]=3 48 B13R1.133 c1cc(ccc1C[C@@H](C(=O)[O-])N)[O-] CHEBI:32761 [2,0,0,0,0,0|0,0,2]=4 49 B13R1.133 c1cc(ccc1C[C@@H](C(=O)[O-])N)[O-] CHEBI:53696 [2,0,0,0,0,0|0,0,2]=4 50 B13R1.133 c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O CHEBI:58315 [2,0,0,0,0,0|0,0,2]=4 51 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)N)O CHEBI:28479 [2,0,0,0,0,0|0,0,0]=2 52 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)N)[OH+] CHEBI:32776 [2,0,0,0,0,0|0,0,0]=2 53 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)N)[O] CHEBI:32777 [2,0,0,0,0,0|0,0,1]=3 54 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)O)O CHEBI:16003 [2,0,0,0,0,0|1,0,0]=3 55 B13R1.133 c1cc(ccc1C[C@H](C(=O)O)[NH3+])O CHEBI:32775 [2,0,0,0,0,0|0,0,1]=3 56 B13R1.133 c1cc(ccc1C[C@H](C(=O)[O-])N)O CHEBI:32773 [2,0,0,0,0,0|0,0,1]=3 57 B13R1.133 c1cc(ccc1C[C@H](C(=O)[O-])N)[O-] CHEBI:32774 [2,0,0,0,0,0|0,0,2]=4 58 B13R1.133 c1cc(ccc1C[C@H](C(=O)[O-])O)O CHEBI:10980 [2,0,0,0,0,0|1,0,1]=4 59 B13R1.133 c1cc(ccc1C[C@H](C(=O)[O-])[NH3+])O CHEBI:58570 [2,0,0,0,0,0|0,0,2]=4 60 B13R1.152 C[C@@H](c1ccccc1)[C@@H](C(=O)O)N CHEBI:77031 [2,0,0,0,0,0|1,0,0]=3 61 B13R1.152 c1ccc(cc1)[C@@H](C(=O)C(=O)O)O CHEBI:73985 [2,0,0,0,0,0|1,0,1]=4 62 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O CHEBI:16795 [2,0,0,0,0,0|0,0,0]=2 63 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)[O-])[NH3+])O CHEBI:57901 [2,0,0,0,0,0|0,0,2]=4 64 B13R1.147 c1cc(cc(c1)O)C(CC(=O)O)O CHEBI:86369 [2,0,0,0,0,0|0,0,0]=2 65 B13R1.148 c1cc(cc(c1)Cl)C[C@@H](C(=O)O)N CHEBI:49597 [2,0,0,0,0,0|1,0,0]=3 66 B13R1.148 c1cc(cc(c1)F)C[C@@H](C(=O)O)N CHEBI:77957 [2,0,0,0,0,0|1,0,0]=3 67 B13R1.148 c1cc(cc(c1)O)C[C@@H](C(=O)O)N CHEBI:44303 [2,0,0,0,0,0|0,0,0]=2 68 B13R1.148 c1cc(cc(c1)O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:78290 [2,0,0,0,0,0|0,0,2]=4 69 B13R1.466 CNCC(c1ccc(c(c1)O)O)O CHEBI:33568 [2,0,0,0,0,0|2,0,0]=4 70 B13R1.466 CNC[C@@H](c1ccc(c(c1)O)O)O CHEBI:28918 [2,0,0,0,0,0|2,0,0]=4 71 B13R1.466 CNC[C@@H](c1ccc(c(c1)O)O)O CHEBI:6213 [2,0,0,0,0,0|2,0,0]=4 72 B13R1.466 CNC[C@H](c1ccc(c(c1)O)O)O CHEBI:40751 [2,0,0,0,0,0|2,0,0]=4 73 B13R1.466 C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O CHEBI:71406 [2,0,0,0,0,0|2,0,0]=4 74 B13R1.511 c1cc(c(cc1CCC(=O)O)O)O CHEBI:48400 [2,0,0,0,0,0|0,0,0]=2 75 B13R1.511 c1cc(c(cc1CCC(=O)[O-])O)O CHEBI:58744 [2,0,0,0,0,0|0,0,1]=3 76 B13R1.511 c1cc(c(cc1\C=C/C(=O)O)O)O CHEBI:17395 [2,0,0,0,0,0|0,0,2]=4 77 B13R1.511 c1cc(c(cc1\C=C\C(=O)O)O)O CHEBI:16433 [2,0,0,0,0,0|0,0,2]=4 78 B13R1.511 c1cc(c(cc1\C=C\C(=O)O)O)O CHEBI:36281 [2,0,0,0,0,0|0,0,2]=4 79 B13R1.510 c1cc(c(cc1C(C(=O)O)O)O)O CHEBI:27637 [2,0,0,0,0,0|1,0,1]=4 80 B13R1.510 c1cc(c(cc1C(C(=O)[O-])O)O)O CHEBI:53326 [2,0,0,0,0,0|1,0,1]=4 81 B15R1.4038 COc1cc(ccc1O)C[C@@H](C(=O)O)N CHEBI:82913 [1,1,0,0,0,0|0,0,0]=2 82 B15R1.4038 COc1cc(ccc1O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:133668 [1,1,0,0,0,0|0,0,2]=4 83 B15R1.8394 C1=C(C(=O)C=C(C1=O)O)CC(C(=O)O)N CHEBI:36077 [1,1,0,0,0,0|0,0,1]=3 84 B15R1.8394 C1=C(C(=O)C=C(C1=O)O)C[C@@H](C(=O)O)N CHEBI:36076 [1,1,0,0,0,0|0,0,1]=3 85 B15R1.8394 c1c(c(cc(c1O)O)F)C[C@@H](C(=O)O)N CHEBI:49163 [1,1,0,0,0,0|0,0,0]=2 86 B15R1.8394 c1c(c(cc(c1O)O)O)CC(C(=O)O)N CHEBI:20725 [1,1,0,0,0,0|0,0,0]=2 87 B15R1.8394 c1c(c(cc(c1O)O)O)C[C@@H](C(=O)O)N CHEBI:72753 [1,1,0,0,0,0|0,0,0]=2 88 B15R1.8394 c1c(c(cc(c1O)O)[18F])C[C@@H](C(=O)O)N CHEBI:49166 [1,1,0,0,0,0|0,0,0]=2 89 B15R1.11316 C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)N CHEBI:61058 [1,1,0,0,0,0|0,0,0]=2 90 B15R1.28955 Cc1cc(cc(c1O)O)C[C@@H](C(=O)O)N CHEBI:79077 [1,1,0,0,0,0|0,0,0]=2 91 B15R1.28955 Cc1cc(cc(c1O)O)C[C@@H](C(=O)[O-])[NH3+] CHEBI:78241 [1,1,0,0,0,0|0,0,2]=4 92 B15R1.28955 c1c(cc(c(c1Br)O)Br)C[C@@H](C(=O)O)N CHEBI:28335 [1,1,0,0,0,0|1,0,0]=3 93 B15R1.28955 c1c(cc(c(c1Cl)O)Cl)C[C@@H](C(=O)O)N CHEBI:28016 [1,1,0,0,0,0|1,0,0]=3 94 B15R1.28955 c1c(cc(c(c1I)O)I)CC(C(=O)O)O CHEBI:16122 [1,1,0,0,0,0|2,0,0]=4 95 B15R1.28955 c1c(cc(c(c1I)O)I)C[C@@H](C(=O)O)N CHEBI:15768 [1,1,0,0,0,0|1,0,0]=3 96 B15R1.4029 COc1cc(ccc1O)C(C(CO)O)O CHEBI:53663 [1,1,0,0,0,0|1,0,1]=4 97 B15R1.4029 COc1cc(ccc1O)[C@@H]([C@H](CO)O)O CHEBI:67646 [1,1,0,0,0,0|1,0,1]=4 98 B15R1.4029 COc1cc(ccc1O)[C@H]([C@H](CO)O)O CHEBI:67645 [1,1,0,0,0,0|1,0,1]=4 99 B15R2.63893 c1cc2c(cc1O)oc(=O)c(c2O)N CHEBI:31107 [1,0,0,1,0,0|0,0,2]=4 100 B15R2.1102 C1C(NC2=CC(=O)C(=O)C=C21)C(=O)O CHEBI:49108 [1,0,0,1,0,0|0,0,2]=4 101 B15R2.1102 C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O CHEBI:49109 [1,0,0,1,0,0|0,0,2]=4 102 B15R2.1102 C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O CHEBI:15772 [1,0,0,1,0,0|0,0,2]=4 103 B15R2.1102 c1c2c(cc(c1O)O)N[C@@H](C2)C(=O)O CHEBI:60872 [1,0,0,1,0,0|0,0,0]=2 104 B15R2.1102 c1c2cc([nH]c2cc(c1O)O)C(=O)O CHEBI:2003 [1,0,0,1,0,0|0,0,2]=4