0 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,0,0,0,0,0|1,0,1]=2 1 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,0,0,0,0,0|3,0,1]=4 2 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,0,0,0,0,0|3,0,1]=4 3 B12R1.107 c1ccc(cc1)C(=O)NC(=O)N CHEBI:39416 [0,0,0,0,0,0|3,0,1]=4 4 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,0,0,0,0,0|3,0,0]=3 5 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,0,0,0,0,0|3,0,0]=3 6 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,0,0,0,0,0|3,0,0]=3 7 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,0,0,0,0,0|3,0,0]=3 8 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,0,0,0,0,0|3,0,0]=3 9 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,0,0,0,0,0|3,0,0]=3 10 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,0,0,0,0,0|3,0,0]=3 11 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,0,0,0,0,0|3,0,0]=3 12 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,0,0,0,0,0|3,0,0]=3 13 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,0,0,0,0,0|3,0,0]=3 14 B11R1.16 C=CCC(c1ccccc1)O CHEBI:131375 [1,0,0,0,0,0|2,0,1]=4 15 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [1,0,0,0,0,0|1,0,2]=4 16 B11R1.16 CNCC(c1ccccc1)O CHEBI:16913 [1,0,0,0,0,0|3,0,0]=4 17 B11R1.16 C[NH2+]CC(c1ccccc1)O CHEBI:57946 [1,0,0,0,0,0|3,0,0]=4 18 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [1,0,0,0,0,0|1,0,1]=3 19 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [1,0,0,0,0,0|0,0,0]=1 20 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [1,0,0,0,0,0|1,0,0]=2 21 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [1,0,0,0,0,0|1,0,1]=3 22 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [1,0,0,0,0,0|1,0,1]=3 23 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [1,0,0,0,0,0|1,0,1]=3 24 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [1,0,0,0,0,0|2,0,1]=4 25 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [1,0,0,0,0,0|2,0,0]=3 26 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [1,0,0,0,0,0|2,0,0]=3 27 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [1,0,0,0,0,0|3,0,0]=4 28 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [1,0,0,0,0,0|3,0,0]=4 29 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [1,0,0,0,0,0|3,0,0]=4 30 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [1,0,0,0,0,0|2,0,1]=4 31 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [1,0,0,0,0,0|2,0,1]=4 32 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [1,0,0,0,0,0|2,0,1]=4 33 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [1,0,0,0,0,0|2,0,1]=4 34 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [1,0,0,0,0,0|2,0,1]=4 35 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [1,0,0,0,0,0|2,0,1]=4 36 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [1,0,0,0,0,0|2,0,1]=4 37 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [1,0,0,0,0,0|2,0,1]=4 38 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [1,0,0,0,0,0|2,0,1]=4 39 B13R1.132 c1cc(ccc1C(CC(=O)O)N)O CHEBI:16939 [0,1,0,0,0,0|3,0,0]=4 40 B13R1.132 c1cc(ccc1C(CC(=O)[O-])N)O CHEBI:19960 [0,1,0,0,0,0|3,0,0]=4 41 B13R1.132 c1cc(ccc1C(CC(=O)[O-])[NH3+])O CHEBI:57956 [0,1,0,0,0,0|3,0,0]=4 42 B13R1.147 c1cc(cc(c1)O)C(CC(=O)O)O CHEBI:86369 [0,1,0,0,0,0|3,0,0]=4 43 B13R1.152 C[C@@H](c1ccccc1)C(=O)C(=O)O CHEBI:74122 [0,1,0,0,0,0|2,0,0]=3 44 B13R1.152 C[C@@H](c1ccccc1)C(=O)C(=O)[O-] CHEBI:74119 [0,1,0,0,0,0|2,0,0]=3 45 B13R1.152 C[C@@H](c1ccccc1)[C@@H](C(=O)O)N CHEBI:77031 [0,1,0,0,0,0|2,0,0]=3 46 B13R1.152 C[C@@H](c1ccccc1)[C@@H](C(=O)[O-])[NH3+] CHEBI:76864 [0,1,0,0,0,0|2,0,0]=3 47 B13R1.152 c1ccc(cc1)[C@@H](C(=O)C(=O)O)O CHEBI:73985 [0,1,0,0,0,0|3,0,0]=4 48 B13R1.152 c1ccc(cc1)[C@@H](C(=O)C(=O)[O-])O CHEBI:73948 [0,1,0,0,0,0|3,0,0]=4 49 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O CHEBI:16795 [0,1,0,0,0,0|3,0,0]=4 50 B13R1.152 c1ccc(cc1)[C@@H]([C@@H](C(=O)[O-])[NH3+])O CHEBI:57901 [0,1,0,0,0,0|3,0,0]=4 51 B13R2.10 c1ccc(cc1)C2=NCC(=O)O2 CHEBI:60296 [0,0,0,1,0,0|1,0,1]=3 52 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [0,0,0,1,0,0|2,0,1]=4 53 B13R2.328 Cc1cc(c2ccccc2c1)C CHEBI:48614 [0,0,0,1,0,0|2,0,1]=4 54 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,0,0,0,1,0|1,0,1]=3 55 B11R1.36 CC(c1ccccc1)C(=O)O CHEBI:48526 [0,0,0,0,1,0|1,0,0]=2 56 B11R1.36 C[C@@H](c1ccccc1)C(=O)O CHEBI:48527 [0,0,0,0,1,0|1,0,0]=2 57 B11R1.36 C[C@H](c1ccccc1)C(=O)O CHEBI:43035 [0,0,0,0,1,0|1,0,0]=2 58 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,0,0,0,1,0|2,0,1]=4 59 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,0,0,0,1,0|2,0,1]=4 60 B11R1.36 c1ccc(cc1)C(C(=O)O)N CHEBI:55484 [0,0,0,0,1,0|2,0,0]=3 61 B11R1.36 c1ccc(cc1)C(C(=O)O)O CHEBI:35825 [0,0,0,0,1,0|2,0,0]=3 62 B11R1.36 c1ccc(cc1)C(C(=O)[O-])O CHEBI:25147 [0,0,0,0,1,0|2,0,0]=3 63 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)N CHEBI:439819 [0,0,0,0,1,0|2,0,0]=3 64 B11R1.36 c1ccc(cc1)[C@@H](C(=O)O)O CHEBI:32800 [0,0,0,0,1,0|2,0,0]=3 65 B11R1.36 c1ccc(cc1)[C@@H](C(=O)[O-])O CHEBI:17756 [0,0,0,0,1,0|2,0,0]=3 66 B11R1.36 c1ccc(cc1)[C@H](C(=O)N)O CHEBI:17352 [0,0,0,0,1,0|2,0,0]=3 67 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)N CHEBI:44962 [0,0,0,0,1,0|2,0,0]=3 68 B11R1.36 c1ccc(cc1)[C@H](C(=O)O)O CHEBI:17656 [0,0,0,0,1,0|2,0,0]=3 69 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])O CHEBI:32382 [0,0,0,0,1,0|2,0,0]=3 70 B11R1.36 c1ccc(cc1)[C@H](C(=O)[O-])[NH3+] CHEBI:77399 [0,0,0,0,1,0|2,0,0]=3 71 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [2,0,0,0,0,0|0,0,1]=3 72 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [2,0,0,0,0,0|0,0,1]=3 73 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [2,0,0,0,0,0|0,0,1]=3 74 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [2,0,0,0,0,0|1,0,1]=4 75 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|1,0,1]=4 76 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [2,0,0,0,0,0|1,0,0]=3 77 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [2,0,0,0,0,0|1,0,1]=4 78 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [1,1,0,0,0,0|1,0,0]=3 79 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [1,1,0,0,0,0|1,0,1]=4 80 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [1,1,0,0,0,0|2,0,0]=4 81 B12R1.21 c1cc(ccc1CCC(=O)[O-])O CHEBI:16331 [1,1,0,0,0,0|2,0,0]=4 82 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [1,1,0,0,0,0|2,0,0]=4 83 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [1,1,0,0,0,0|2,0,0]=4 84 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [1,1,0,0,0,0|2,0,0]=4 85 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [1,1,0,0,0,0|2,0,0]=4 86 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [1,1,0,0,0,0|2,0,0]=4 87 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [1,1,0,0,0,0|2,0,0]=4 88 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [1,1,0,0,0,0|2,0,0]=4 89 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [1,1,0,0,0,0|2,0,0]=4 90 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [1,1,0,0,0,0|2,0,0]=4 91 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [1,1,0,0,0,0|2,0,0]=4 92 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [1,1,0,0,0,0|2,0,0]=4 93 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [1,1,0,0,0,0|2,0,0]=4 94 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [1,1,0,0,0,0|2,0,0]=4 95 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [1,1,0,0,0,0|2,0,0]=4 96 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [1,1,0,0,0,0|2,0,0]=4 97 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [1,1,0,0,0,0|2,0,0]=4 98 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [1,1,0,0,0,0|2,0,0]=4 99 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [1,1,0,0,0,0|2,0,0]=4 100 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [1,1,0,0,0,0|2,0,0]=4 101 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [1,1,0,0,0,0|2,0,0]=4 102 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [1,1,0,0,0,0|2,0,0]=4 103 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [1,1,0,0,0,0|2,0,0]=4 104 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [1,1,0,0,0,0|2,0,0]=4 105 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [1,1,0,0,0,0|2,0,0]=4 106 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [1,1,0,0,0,0|2,0,0]=4 107 B12R1.891 C[Si](C)(C)OCc1ccccc1 CHEBI:76351 [1,1,0,0,0,0|1,1,0]=4 108 B12R1.20 c1cc(ccc1C(C(=O)N)N)O CHEBI:58991 [0,1,0,0,1,0|2,0,0]=4 109 B12R1.20 c1cc(ccc1C(C(=O)O)N)O CHEBI:50418 [0,1,0,0,1,0|2,0,0]=4 110 B12R1.20 c1cc(ccc1C(C(=O)O)O)O CHEBI:16388 [0,1,0,0,1,0|2,0,0]=4 111 B12R1.20 c1cc(ccc1C(C(=O)[O-])O)O CHEBI:32804 [0,1,0,0,1,0|2,0,0]=4 112 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)N)O CHEBI:31755 [0,1,0,0,1,0|2,0,0]=4 113 B12R1.20 c1cc(ccc1[C@@H](C(=O)O)O)O CHEBI:32802 [0,1,0,0,1,0|2,0,0]=4 114 B12R1.20 c1cc(ccc1[C@@H](C(=O)[O-])O)O CHEBI:17210 [0,1,0,0,1,0|2,0,0]=4 115 B12R1.20 c1cc(ccc1[C@H](C(=O)O)N)O CHEBI:15695 [0,1,0,0,1,0|2,0,0]=4 116 B12R1.20 c1cc(ccc1[C@H](C(=O)O)O)O CHEBI:32803 [0,1,0,0,1,0|2,0,0]=4 117 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])O)O CHEBI:27996 [0,1,0,0,1,0|2,0,0]=4 118 B12R1.20 c1cc(ccc1[C@H](C(=O)[O-])[NH3+])O CHEBI:57475 [0,1,0,0,1,0|2,0,0]=4 119 B12R1.225 CC(c1cccc(c1)O)C(=O)O CHEBI:131432 [0,1,0,0,1,0|1,0,0]=3 120 B12R1.225 c1cc(cc(c1)O)C(C(=O)O)O CHEBI:86553 [0,1,0,0,1,0|2,0,0]=4 121 B12R1.253 CC(c1ccccc1)(C(=O)O)O CHEBI:50392 [0,1,0,0,1,0|1,0,0]=3 122 B12R1.253 C[C@](c1ccccc1)(C(=O)O)O CHEBI:40741 [0,1,0,0,1,0|1,0,0]=3 123 B12R1.478 CCC(c1ccccc1)C(=O)O CHEBI:86545 [0,1,0,0,1,0|1,0,0]=3 124 B12R1.478 c1ccc(cc1)C(CO)C(=O)O CHEBI:30765 [0,1,0,0,1,0|1,0,0]=3 125 B12R1.478 c1ccc(cc1)C(CO)C(=O)[O-] CHEBI:17000 [0,1,0,0,1,0|1,0,0]=3 126 B12R1.478 c1ccc(cc1)[C@@H](CO)C(=O)O CHEBI:30766 [0,1,0,0,1,0|1,0,0]=3 127 B12R1.478 c1ccc(cc1)[C@H](CO)C(=O)O CHEBI:30767 [0,1,0,0,1,0|1,0,0]=3 128 B14R1.1019 c1cc(ccc1C(CC(=O)O)CN)Cl CHEBI:2972 [0,2,0,0,0,0|2,0,0]=4 129 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [1,0,0,1,0,0|1,0,1]=4 130 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [1,0,0,1,0,0|2,0,0]=4 131 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [1,0,0,1,0,0|1,0,0]=3 132 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [1,0,0,1,0,0|2,0,0]=4 133 B12R2.18 CC1c2ccccc2NC1=O CHEBI:17397 [0,0,0,1,1,0|1,0,0]=3 134 B12R2.18 c1ccc2c(c1)C(C(=O)N2)O CHEBI:28536 [0,0,0,1,1,0|2,0,0]=4 135 B14R2.7724 Cn1c2ccccc2c(=O)oc1=O CHEBI:59054 [0,1,0,1,0,0|1,0,1]=4 136 B14R2.4514 CN1[C@@H](CCC1=O)c2cccnc2 CHEBI:68641 [0,1,0,1,0,0|2,0,0]=4 137 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [1,0,0,0,1,0|1,0,0]=3 138 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [1,0,0,0,1,0|0,0,0]=2 139 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [1,0,0,0,1,0|1,0,0]=3 140 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [1,0,0,0,1,0|0,0,0]=2 141 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [1,0,0,0,1,0|1,0,1]=4 142 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [1,0,0,0,1,0|1,0,1]=4 143 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [1,0,0,0,1,0|1,0,1]=4 144 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [1,0,0,0,1,0|1,0,1]=4 145 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [1,0,0,0,1,0|1,0,1]=4 146 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [1,0,0,0,1,0|1,0,1]=4 147 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [1,0,0,0,1,0|2,0,0]=4 148 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [1,0,0,0,1,0|2,0,0]=4 149 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [1,0,0,0,1,0|1,0,0]=3 150 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [1,0,0,0,1,0|1,0,0]=3 151 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [1,0,0,0,1,0|1,0,0]=3 152 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [1,0,0,0,1,0|2,0,0]=4 153 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [1,0,0,0,1,0|2,0,0]=4 154 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [1,0,0,0,0,1|1,0,0]=3 155 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [1,0,0,0,0,1|0,0,0]=2 156 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [1,0,0,0,0,1|2,0,0]=4 157 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75316 [1,0,0,0,0,1|2,0,0]=4 158 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75317 [1,0,0,0,0,1|2,0,0]=4