0 B11R2.1 B1(c2ccccc2CO1)O CHEBI:78238 [0,0,0,0,0,0|1,0,1]=2 1 B11R2.1 C=C1C=Nc2c1cccc2 CHEBI:63905 [0,0,0,0,0,0|3,0,0]=3 2 B11R2.1 Cc1c[nH]c2c1cccc2 CHEBI:9171 [0,0,0,0,0,0|3,0,0]=3 3 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [0,0,0,0,0,0|2,0,0]=2 4 B11R2.1 c1ccc2c(c1)C(=O)CN2 CHEBI:51628 [0,0,0,0,0,0|2,0,0]=2 5 B11R2.1 c1ccc2c(c1)CCC2=O CHEBI:17404 [0,0,0,0,0,0|1,0,0]=1 6 B11R2.1 c1ccc2c(c1)CCC2O CHEBI:16697 [0,0,0,0,0,0|1,0,2]=3 7 B11R2.1 c1ccc2c(c1)CNC2=O CHEBI:74235 [0,0,0,0,0,0|1,0,0]=1 8 B11R2.1 c1ccc2c(c1)COC2=O CHEBI:38085 [0,0,0,0,0,0|0,0,0]=0 9 B11R2.1 c1ccc2c(c1)c(=O)[nH]s2 CHEBI:167099 [0,0,0,0,0,0|2,0,0]=2 10 B11R2.1 c1ccc2c(c1)c(c[nH]2)N CHEBI:28626 [0,0,0,0,0,0|3,0,0]=3 11 B11R2.1 c1ccc2c(c1)c(c[nH]2)O CHEBI:17840 [0,0,0,0,0,0|2,0,1]=3 12 B11R2.1 c1ccc2c(c1)ccn2Br CHEBI:52517 [0,0,0,0,0,0|3,0,1]=4 13 B11R2.1 c1ccc2c(c1)ccn2Cl CHEBI:52510 [0,0,0,0,0,0|3,0,1]=4 14 B10R2.7 C1C=CC2=CC=CC2=C1 CHEBI:33056 [1,0,0,0,0,0|1,0,2]=4 15 B10R2.7 C1C=CC=C2C1=CC=C2 CHEBI:33055 [1,0,0,0,0,0|1,0,2]=4 16 B10R2.7 c1ccc2=CCC=c2c1 CHEBI:33054 [1,0,0,0,0,0|1,0,1]=3 17 B10R2.7 c1ccc2=NCN=c2c1 CHEBI:36639 [1,0,0,0,0,0|3,0,0]=4 18 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [1,0,0,0,0,0|1,0,1]=3 19 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [1,0,0,0,0,0|1,0,1]=3 20 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [1,0,0,0,0,0|1,0,0]=2 21 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [1,0,0,0,0,0|2,0,0]=3 22 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [1,0,0,0,0,0|1,0,1]=3 23 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [1,0,0,0,0,0|2,0,0]=3 24 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [1,0,0,0,0,0|2,0,0]=3 25 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [1,0,0,0,0,0|1,0,0]=2 26 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [1,0,0,0,0,0|1,0,0]=2 27 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [1,0,0,0,0,0|3,0,0]=4 28 B10R2.7 c1ccc2c(c1)[n-]cn2 CHEBI:33173 [1,0,0,0,0,0|3,0,0]=4 29 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [1,0,0,0,0,0|3,0,0]=4 30 B10R2.7 c1ccc2c(c1)[nH]nn2 CHEBI:75331 [1,0,0,0,0,0|3,0,0]=4 31 B10R2.7 c1ccc2c(c1)c[nH]n2 CHEBI:36670 [1,0,0,0,0,0|2,0,0]=3 32 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [1,0,0,0,0,0|2,0,0]=3 33 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [1,0,0,0,0,0|2,0,0]=3 34 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [1,0,0,0,0,0|2,0,0]=3 35 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [1,0,0,0,0,0|2,0,0]=3 36 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [1,0,0,0,0,0|2,0,0]=3 37 B10R2.7 c1ccc2c(c1)con2 CHEBI:51555 [1,0,0,0,0,0|1,0,0]=2 38 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [1,0,0,0,0,0|3,0,0]=4 39 B10R2.7 c1ccc2c(c1)ncs2 CHEBI:45993 [1,0,0,0,0,0|3,0,0]=4 40 B10R2.7 c1ccc2c[nH]cc2c1 CHEBI:33179 [1,0,0,0,0,0|1,0,1]=3 41 B10R2.7 c1ccc2cocc2c1 CHEBI:35261 [1,0,0,0,0,0|0,0,1]=2 42 B10R2.7 c1ccc2cscc2c1 CHEBI:36953 [1,0,0,0,0,0|0,1,1]=3 43 B10R2.7 c1ccn2cccc2c1 CHEBI:35583 [1,0,0,0,0,0|2,0,1]=4 44 B12R2.1 c1ccc2c(c1)c(c[nH]2)C=O CHEBI:28238 [0,1,0,0,0,0|2,0,0]=3 45 B12R2.1 c1ccc2c(c1)c(c[nH]2)CN CHEBI:65009 [0,1,0,0,0,0|3,0,0]=4 46 B12R2.1 c1ccc2c(c1)c(c[nH]2)CO CHEBI:24814 [0,1,0,0,0,0|2,0,1]=4 47 B12R2.18 C=C1c2ccccc2NC1=O CHEBI:17920 [0,1,0,0,0,0|3,0,0]=4 48 B12R2.18 c1ccc2c(c1)C(=O)C(=O)N2 CHEBI:27539 [0,1,0,0,0,0|2,0,0]=3 49 B12R2.18 c1ccc2c(c1)c(c([nH]2)O)O CHEBI:17828 [0,1,0,0,0,0|2,0,1]=4 50 B12R2.132 c1cc2c(cc1Br)c(c[nH]2)O CHEBI:90247 [0,1,0,0,0,0|2,0,1]=4 51 B12R2.612 B1(c2ccc(cc2CO1)F)O CHEBI:77942 [0,1,0,0,0,0|1,0,1]=3 52 B12R2.2028 c1ccc2c(c1)C(=O)CC2=O CHEBI:78877 [0,1,0,0,0,0|1,0,1]=3 53 B12R2.2028 c1ccc2c(c1)C(=O)NC2=O CHEBI:38817 [0,1,0,0,0,0|1,0,1]=3 54 B12R2.2028 c1ccc2c(c1)C(=O)OC2=O CHEBI:36605 [0,1,0,0,0,0|0,0,1]=2 55 B12R2.2028 c1ccc2c(c1)C(=O)OI2O CHEBI:52699 [0,1,0,0,0,0|1,0,0]=2 56 B12R2.2028 c1ccc2c(c1)C(OC2=O)O CHEBI:495639 [0,1,0,0,0,0|0,0,0]=1 57 B10R1.15 CCC(=O)c1ccccc1 CHEBI:425902 [0,0,1,0,0,0|1,0,0]=2 58 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [0,0,1,0,0,0|2,0,1]=4 59 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [0,0,1,0,0,0|2,0,1]=4 60 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [0,0,1,0,0,0|2,0,1]=4 61 B10R1.15 CNC(=O)c1cccnc1 CHEBI:64399 [0,0,1,0,0,0|2,0,0]=3 62 B10R1.15 COC(=O)c1ccccc1 CHEBI:72775 [0,0,1,0,0,0|0,0,0]=1 63 B10R1.15 c1ccc(cc1)C(=O)C#N CHEBI:51853 [0,0,1,0,0,0|2,0,0]=3 64 B10R1.15 c1ccc(cc1)C(=O)CBr CHEBI:51846 [0,0,1,0,0,0|2,0,0]=3 65 B10R1.15 c1ccc(cc1)C(=O)CO CHEBI:28341 [0,0,1,0,0,0|2,0,0]=3 66 B10R1.15 c1ccc(cc1)C(=O)NN CHEBI:38454 [0,0,1,0,0,0|2,0,0]=3 67 B10R1.15 c1ccc(cc1)\C(=N\O)\N CHEBI:83354 [0,0,1,0,0,0|3,0,0]=4 68 B10R1.15 c1cnccc1C(=O)NN CHEBI:6030 [0,0,1,0,0,0|3,0,0]=4 69 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [0,0,1,0,0,0|2,0,1]=4 70 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [0,0,1,0,0,0|2,0,1]=4 71 B10R1.17 c1ccc(cc1)CN=C=S CHEBI:17484 [0,0,1,0,0,0|1,1,1]=4 72 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [0,0,1,0,0,0|1,0,0]=2 73 B10R1.17 c1ccc(cc1)CSC#N CHEBI:16017 [0,0,1,0,0,0|1,1,1]=4 74 B10R1.17 c1ccc(cc1)C\C=N/O CHEBI:50723 [0,0,1,0,0,0|2,0,1]=4 75 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47791 [0,0,1,0,0,0|2,0,1]=4 76 B10R1.17 c1ccc(cc1)C\C=N\O CHEBI:47793 [0,0,1,0,0,0|2,0,1]=4 77 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [0,0,1,0,0,0|1,0,1]=3 78 B10R1.20 c1ccc(c(c1)C=O)C=O CHEBI:70851 [0,0,1,0,0,0|0,0,2]=3 79 B10R1.61 CC(=O)c1ccccc1N CHEBI:91110 [0,0,1,0,0,0|2,0,0]=3 80 B10R1.61 Cc1c(cccn1)C(=O)N CHEBI:68440 [0,0,1,0,0,0|2,0,0]=3 81 B10R1.61 Cc1ccccc1C(=O)O CHEBI:36632 [0,0,1,0,0,0|0,0,0]=1 82 B10R1.61 Cc1ccccc1C(=O)O CHEBI:70862 [0,0,1,0,0,0|0,0,0]=1 83 B10R1.61 Cc1ccccc1C(=O)[O-] CHEBI:28872 [0,0,1,0,0,0|0,0,1]=2 84 B10R1.61 Cc1ccccc1[N+](=O)[O-] CHEBI:33098 [0,0,1,0,0,0|1,0,1]=3 85 B10R1.61 c1cc(c(nc1)C(=O)O)O CHEBI:64342 [0,0,1,0,0,0|2,0,0]=3 86 B10R1.61 c1cc(c(nc1)N)C(=O)O CHEBI:68572 [0,0,1,0,0,0|2,0,0]=3 87 B10R1.61 c1ccc(c(c1)C(=O)Cl)Cl CHEBI:60719 [0,0,1,0,0,0|2,0,0]=3 88 B10R1.61 c1ccc(c(c1)C(=O)N)O CHEBI:32114 [0,0,1,0,0,0|2,0,0]=3 89 B10R1.61 c1ccc(c(c1)C(=O)O)Cl CHEBI:30793 [0,0,1,0,0,0|1,0,0]=2 90 B10R1.61 c1ccc(c(c1)C(=O)O)F CHEBI:19577 [0,0,1,0,0,0|1,0,0]=2 91 B10R1.61 c1ccc(c(c1)C(=O)O)I CHEBI:287979 [0,0,1,0,0,0|1,0,0]=2 92 B10R1.61 c1ccc(c(c1)C(=O)O)N CHEBI:30754 [0,0,1,0,0,0|1,0,0]=2 93 B10R1.61 c1ccc(c(c1)C(=O)O)O CHEBI:16914 [0,0,1,0,0,0|1,0,0]=2 94 B10R1.61 c1ccc(c(c1)C(=O)O)S CHEBI:59124 [0,0,1,0,0,0|1,0,0]=2 95 B10R1.61 c1ccc(c(c1)C(=O)[O-])Cl CHEBI:28303 [0,0,1,0,0,0|1,0,1]=3 96 B10R1.61 c1ccc(c(c1)C(=O)[O-])F CHEBI:27839 [0,0,1,0,0,0|1,0,1]=3 97 B10R1.61 c1ccc(c(c1)C(=O)[O-])I CHEBI:59122 [0,0,1,0,0,0|1,0,1]=3 98 B10R1.61 c1ccc(c(c1)C(=O)[O-])N CHEBI:16567 [0,0,1,0,0,0|1,0,1]=3 99 B10R1.61 c1ccc(c(c1)C(=O)[O-])O CHEBI:30762 [0,0,1,0,0,0|1,0,1]=3 100 B10R1.61 c1ccc(c(c1)C(=O)[O-])S CHEBI:59127 [0,0,1,0,0,0|1,0,1]=3 101 B10R1.61 c1ccc(c(c1)C(=S)S)O CHEBI:37999 [0,0,1,0,0,0|1,2,0]=4 102 B10R1.61 c1ccc(c(c1)N)[As](O)O CHEBI:50024 [0,0,1,0,0,0|2,0,1]=4 103 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])O CHEBI:16260 [0,0,1,0,0,0|2,0,1]=4 104 B10R1.61 c1ccc(c(c1)[N+](=O)[O-])[O-] CHEBI:57703 [0,0,1,0,0,0|2,0,1]=4 105 B10R1.61 c1cncc(c1N)C(=O)O CHEBI:68577 [0,0,1,0,0,0|2,0,0]=3 106 B12R2.24 Cc1cc2ccccc2nc1 CHEBI:20140 [0,0,0,0,0,1|3,0,0]=4 107 B12R2.24 Cc1ccc2ccccc2c1 CHEBI:50720 [0,0,0,0,0,1|2,0,1]=4 108 B12R2.24 Cc1ccc2ccccc2n1 CHEBI:132813 [0,0,0,0,0,1|2,0,1]=4 109 B12R2.24 Cc1cnc2ccccc2n1 CHEBI:132812 [0,0,0,0,0,1|3,0,0]=4 110 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,0,0,1|1,0,0]=2 111 B12R2.24 c1ccc2c(c1)ccc(=O)[nH]2 CHEBI:18289 [0,0,0,0,0,1|1,0,1]=3 112 B12R2.24 c1ccc2c(c1)ccc(=O)o2 CHEBI:28794 [0,0,0,0,0,1|1,0,1]=3 113 B12R2.24 c1ccc2c(c1)ccc(n2)O CHEBI:16365 [0,0,0,0,0,1|1,0,2]=4 114 B12R2.24 c1ccc2c(c1)ncc(n2)O CHEBI:38890 [0,0,0,0,0,1|2,0,1]=4 115 B12R2.24 c1ccc2cc(ccc2c1)N CHEBI:27878 [0,0,0,0,0,1|2,0,1]=4 116 B12R2.24 c1ccc2cc(ccc2c1)O CHEBI:10432 [0,0,0,0,0,1|1,0,2]=4 117 B12R2.1081 CN1CCCc2c1cccc2 CHEBI:190941 [0,0,0,0,0,1|3,0,0]=4 118 B12R2.1081 Cc1cccc2c1cccc2 CHEBI:50717 [0,0,0,0,0,1|2,0,1]=4 119 B12R2.1081 Cc1ccnc2c1cccc2 CHEBI:48983 [0,0,0,0,0,1|2,0,1]=4 120 B12R2.1081 [B]c1cccc2c1cccc2 CHEBI:38991 [0,0,0,0,0,1|2,0,1]=4 121 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [0,0,0,0,0,1|0,0,0]=1 122 B12R2.1081 c1ccc2c(c1)c(=O)cco2 CHEBI:72013 [0,0,0,0,0,1|1,0,1]=3 123 B12R2.1081 c1ccc2c(c1)c(ccn2)O CHEBI:15815 [0,0,0,0,0,1|1,0,2]=4 124 B12R2.1081 c1ccc2c(c1)cc[nH]c2=O CHEBI:18350 [0,0,0,0,0,1|1,0,1]=3 125 B12R2.1081 c1ccc2c(c1)cccc2N CHEBI:50450 [0,0,0,0,0,1|2,0,1]=4 126 B12R2.1081 c1ccc2c(c1)cccc2O CHEBI:10319 [0,0,0,0,0,1|1,0,2]=4 127 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [0,0,0,0,0,1|0,0,1]=2 128 B12R2.1081 c1ccc2c(c1)cn[nH]c2=O CHEBI:34023 [0,0,0,0,0,1|1,0,1]=3 129 B9R1.6 B(c1ccccc1)(O)O CHEBI:44923 [1,0,1,0,0,0|1,0,1]=4 130 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [1,0,1,0,0,0|0,0,2]=4 131 B9R1.6 C=C(c1ccccc1)O CHEBI:38961 [1,0,1,0,0,0|1,0,0]=3 132 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [1,0,1,0,0,0|0,0,0]=2 133 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [1,0,1,0,0,0|1,0,1]=4 134 B9R1.6 CC(c1ccccc1)N CHEBI:670 [1,0,1,0,0,0|1,0,1]=4 135 B9R1.6 CC(c1ccccc1)O CHEBI:669 [1,0,1,0,0,0|0,0,2]=4 136 B9R1.6 CN(C)c1ccccc1 CHEBI:16269 [1,0,1,0,0,0|2,0,0]=4 137 B9R1.6 CP(C)c1ccccc1 CHEBI:30671 [1,0,1,0,0,0|2,0,0]=4 138 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [1,0,1,0,0,0|1,0,1]=4 139 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [1,0,1,0,0,0|0,0,2]=4 140 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [1,0,1,0,0,0|1,0,1]=4 141 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [1,0,1,0,0,0|0,0,2]=4 142 B9R1.6 C[S+](c1ccccc1)[O-] CHEBI:134307 [1,0,1,0,0,0|1,0,1]=4 143 B9R1.6 c1cc(cnc1)C(=O)N CHEBI:17154 [1,0,1,0,0,0|2,0,0]=4 144 B9R1.6 c1cc(cnc1)C(=O)O CHEBI:15940 [1,0,1,0,0,0|1,0,0]=3 145 B9R1.6 c1cc(cnc1)C(=O)[O-] CHEBI:32544 [1,0,1,0,0,0|1,0,1]=4 146 B9R1.6 c1ccc(cc1)C(=N)N CHEBI:41033 [1,0,1,0,0,0|2,0,0]=4 147 B9R1.6 c1ccc(cc1)C(=O)N CHEBI:28179 [1,0,1,0,0,0|1,0,0]=3 148 B9R1.6 c1ccc(cc1)C(=O)O CHEBI:30746 [1,0,1,0,0,0|0,0,0]=2 149 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:113455 [1,0,1,0,0,0|0,0,1]=3 150 B9R1.6 c1ccc(cc1)C(=O)[O-] CHEBI:16150 [1,0,1,0,0,0|0,0,1]=3 151 B9R1.6 c1ccc(cc1)S(=O)O CHEBI:32404 [1,0,1,0,0,0|1,0,0]=3 152 B9R1.6 c1ccc(cc1)S(=O)[O-] CHEBI:38100 [1,0,1,0,0,0|1,0,1]=4 153 B9R1.6 c1ccc(cc1)[As](O)O CHEBI:50019 [1,0,1,0,0,0|1,0,1]=4 154 B9R1.6 c1ccc(cc1)[N+](=O)[O-] CHEBI:27798 [1,0,1,0,0,0|1,0,1]=4 155 B9R1.6 c1ccnc(c1)C(=O)N CHEBI:8200 [1,0,1,0,0,0|2,0,0]=4 156 B9R1.6 c1ccnc(c1)C(=O)O CHEBI:28747 [1,0,1,0,0,0|1,0,0]=3 157 B9R1.6 c1ccnc(c1)C(=O)[O-] CHEBI:38184 [1,0,1,0,0,0|1,0,1]=4 158 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [1,0,1,0,0,0|2,0,0]=4 159 B9R1.6 c1cnccc1C(=O)N CHEBI:6031 [1,0,1,0,0,0|2,0,0]=4 160 B9R1.6 c1cnccc1C(=O)O CHEBI:6032 [1,0,1,0,0,0|1,0,0]=3 161 B9R1.8 CCCc1ccccc1 CHEBI:42630 [1,0,1,0,0,0|1,0,1]=4 162 B9R1.8 CCOc1ccccc1 CHEBI:67129 [1,0,1,0,0,0|1,0,1]=4 163 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [1,0,1,0,0,0|1,0,1]=4 164 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [1,0,1,0,0,0|0,0,0]=2 165 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,0,1,0,0,0|1,0,1]=4 166 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,0,1,0,0,0|0,0,2]=4 167 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,0,1,0,0,0|1,0,1]=4 168 B9R1.8 c1ccc(cc1)N=C=O CHEBI:53806 [1,0,1,0,0,0|1,0,1]=4 169 B9R1.8 c1ccc(cc1)NC=O CHEBI:42416 [1,0,1,0,0,0|1,0,0]=3 170 B9R1.8 c1ccc(cc1)OC#N CHEBI:38903 [1,0,1,0,0,0|1,0,1]=4 171 B9R1.15 CCc1ccccc1C CHEBI:34276 [1,0,1,0,0,0|1,0,1]=4 172 B9R1.15 COc1ccccc1O CHEBI:28591 [1,0,1,0,0,0|2,0,0]=4 173 B9R1.15 Cc1ccccc1C=O CHEBI:27434 [1,0,1,0,0,0|0,0,0]=2 174 B9R1.15 c1ccc(c(c1)C=N)O CHEBI:55426 [1,0,1,0,0,0|1,0,0]=3 175 B9R1.15 c1ccc(c(c1)C=O)O CHEBI:16008 [1,0,1,0,0,0|0,0,0]=2 176 B9R1.15 c1ccc(c(c1)CO)O CHEBI:16464 [1,0,1,0,0,0|0,0,1]=3 177 B11R1.16 C=COC(=O)c1ccccc1 CHEBI:84279 [0,1,1,0,0,0|0,0,1]=3 178 B11R1.16 COCC(=O)c1ccccc1 CHEBI:52400 [0,1,1,0,0,0|0,0,0]=2 179 B11R1.16 c1ccc(cc1)C(=O)CC#N CHEBI:51855 [0,1,1,0,0,0|1,0,1]=4 180 B11R1.22 CCC(=O)c1ccc(cc1)C CHEBI:59335 [0,1,1,0,0,0|1,0,0]=3 181 B11R1.22 COC(=O)c1ccc(cc1)O CHEBI:31835 [0,1,1,0,0,0|0,0,0]=2 182 B11R1.22 [*]OC(=O)c1ccc(cc1)O CHEBI:79323 [0,1,1,0,0,0|1,0,0]=3 183 B11R1.22 c1cc(ccc1C(=O)CO)O CHEBI:35164 [0,1,1,0,0,0|2,0,0]=4 184 B11R1.23 c1cc(cc(c1)Cl)C(=O)OO CHEBI:52091 [0,1,1,0,0,0|1,0,0]=3 185 B11R1.36 CC(=O)C(=O)c1ccccc1 CHEBI:63552 [0,1,1,0,0,0|1,0,0]=3 186 B11R1.36 CC(C(=O)c1ccccc1)N CHEBI:59332 [0,1,1,0,0,0|1,0,0]=3 187 B11R1.36 CC(C(=O)c1ccccc1)O CHEBI:63553 [0,1,1,0,0,0|1,0,0]=3 188 B11R1.36 C[C@@H](C(=O)c1ccccc1)N CHEBI:4110 [0,1,1,0,0,0|1,0,0]=3 189 B11R1.36 c1ccc(cc1)C(=O)C(=O)O CHEBI:18280 [0,1,1,0,0,0|2,0,0]=4 190 B11R1.36 c1ccc(cc1)C(=O)C(=O)[O-] CHEBI:36656 [0,1,1,0,0,0|2,0,0]=4 191 B11R1.222 COC(=O)c1ccccc1N CHEBI:73244 [0,1,1,0,0,0|0,0,0]=2 192 B11R1.222 COC(=O)c1ccccc1O CHEBI:31832 [0,1,1,0,0,0|0,0,0]=2 193 B11R1.222 c1ccc(c(c1)C(=O)NO)O CHEBI:45615 [0,1,1,0,0,0|2,0,0]=4 194 B11R1.1 c1cc(ccc1\C=C\C=O)O CHEBI:28353 [0,1,1,0,0,0|1,0,1]=4 195 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [0,1,1,0,0,0|1,0,1]=4 196 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [0,1,1,0,0,0|0,0,0]=2 197 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,1,1,0,0,0|1,0,1]=4 198 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,1,1,0,0,0|0,0,0]=2 199 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,1,1,0,0,0|1,0,0]=3 200 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,1,1,0,0,0|1,0,1]=4 201 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,1,1,0,0,0|1,0,1]=4 202 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,1,1,0,0,0|1,0,1]=4 203 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [0,1,1,0,0,0|1,0,1]=4 204 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,1,1,0,0,0|1,0,0]=3 205 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,1,1,0,0,0|1,0,0]=3 206 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [0,1,1,0,0,0|2,0,0]=4 207 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [0,1,1,0,0,0|2,0,0]=4 208 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [0,1,1,0,0,0|2,0,0]=4 209 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,1,1,0,0,0|1,0,1]=4 210 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,1,1,0,0,0|1,0,1]=4 211 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,1,1,0,0,0|1,0,1]=4 212 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,1,1,0,0,0|1,0,1]=4 213 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,1,1,0,0,0|1,0,1]=4 214 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,1,1,0,0,0|1,0,1]=4 215 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,1,1,0,0,0|1,0,1]=4 216 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,1,1,0,0,0|1,0,1]=4 217 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,1,1,0,0,0|1,0,1]=4 218 B11R1.41 c1ccc(c(c1)C=O)NC=O CHEBI:18033 [0,1,1,0,0,0|0,0,2]=4 219 B11R1.53 CNc1ccccc1C(=O)O CHEBI:16394 [0,1,1,0,0,0|2,0,0]=4 220 B11R1.53 CNc1ccccc1C(=O)[O-] CHEBI:36557 [0,1,1,0,0,0|2,0,0]=4 221 B11R1.53 COc1ccccc1C(=O)O CHEBI:421840 [0,1,1,0,0,0|2,0,0]=4 222 B11R1.53 COc1ccccc1C(=O)[O-] CHEBI:59128 [0,1,1,0,0,0|2,0,0]=4 223 B11R1.53 c1ccc(c(c1)C(=O)O)I=O CHEBI:52698 [0,1,1,0,0,0|1,0,1]=4 224 B11R1.53 c1ccc(c(c1)C(=O)O)NO CHEBI:25618 [0,1,1,0,0,0|1,0,0]=3 225 B11R1.53 c1ccc(c(c1)C(=O)[O-])[N+]#N CHEBI:64432 [0,1,1,0,0,0|2,0,0]=4 226 B11R1.53 c1ccc(c(c1)C=O)C(=O)O CHEBI:17605 [0,1,1,0,0,0|0,0,1]=3 227 B11R1.53 c1ccc(c(c1)C=O)C(=O)[O-] CHEBI:58203 [0,1,1,0,0,0|0,0,2]=4 228 B11R1.53 c1ccc(c(c1)C=O)[N+](=O)[O-] CHEBI:66927 [0,1,1,0,0,0|1,0,1]=4 229 B11R1.87 c1ccc(c(c1)N)S(=O)(=O)O CHEBI:1015 [0,1,1,0,0,0|2,0,0]=4 230 B11R1.87 c1ccc(c(c1)O)S(=O)(=O)O CHEBI:71049 [0,1,1,0,0,0|2,0,0]=4 231 B11R1.156 Cc1cccc(c1C(=O)O)C CHEBI:64827 [0,1,1,0,0,0|0,0,0]=2 232 B11R1.156 Cc1cccc(c1C(=O)O)O CHEBI:17637 [0,1,1,0,0,0|0,0,0]=2 233 B11R1.156 Cc1cccc(c1C(=O)[O-])C CHEBI:64828 [0,1,1,0,0,0|0,0,1]=3 234 B11R1.156 Cc1cccc(c1C(=O)[O-])O CHEBI:36658 [0,1,1,0,0,0|0,0,1]=3 235 B11R1.156 c1cc(c(c(c1)Cl)C(=O)N)Cl CHEBI:28435 [0,1,1,0,0,0|2,0,0]=4 236 B11R1.156 c1cc(c(c(c1)Cl)C(=O)O)Cl CHEBI:48623 [0,1,1,0,0,0|1,0,0]=3 237 B11R1.156 c1cc(c(c(c1)Cl)C(=O)[O-])Cl CHEBI:48624 [0,1,1,0,0,0|1,0,1]=4 238 B11R1.156 c1cc(c(c(c1)O)C(=O)O)O CHEBI:68465 [0,1,1,0,0,0|1,0,0]=3 239 B11R1.156 c1cc(c(c(c1)O)C(=O)[O-])O CHEBI:131450 [0,1,1,0,0,0|1,0,1]=4 240 B11R1.159 C1=CC(=O)C(=N)C(=C1)C(=O)O CHEBI:15953 [0,1,1,0,0,0|1,0,0]=3 241 B11R1.159 C1=CC(=O)C(=N)C(=C1)C(=O)[O-] CHEBI:57583 [0,1,1,0,0,0|1,0,1]=4 242 B11R1.159 C1=CC(=O)C(C(=C1)C(=O)O)N CHEBI:61149 [0,1,1,0,0,0|1,0,1]=4 243 B11R1.159 Cc1cccc(c1C)C(=O)O CHEBI:64823 [0,1,1,0,0,0|0,0,0]=2 244 B11R1.159 Cc1cccc(c1C)C(=O)[O-] CHEBI:64824 [0,1,1,0,0,0|0,0,1]=3 245 B11R1.159 Cc1cccc(c1O)C(=O)O CHEBI:20141 [0,1,1,0,0,0|1,0,0]=3 246 B11R1.159 c1cc(c(c(c1)O)N)C(=O)O CHEBI:15793 [0,1,1,0,0,0|1,0,0]=3 247 B11R1.159 c1cc(c(c(c1)O)N)C(=O)[O-] CHEBI:36559 [0,1,1,0,0,0|1,0,1]=4 248 B11R1.159 c1cc(c(c(c1)O)O)C(=O)O CHEBI:18026 [0,1,1,0,0,0|1,0,0]=3 249 B11R1.159 c1cc(c(c(c1)O)O)C(=O)[O-] CHEBI:36654 [0,1,1,0,0,0|1,0,1]=4 250 B11R1.166 CC(=O)c1ccc(cc1O)O CHEBI:18414 [0,1,1,0,0,0|2,0,0]=4 251 B11R1.166 Cc1cc(ccc1C(=O)C)O CHEBI:87314 [0,1,1,0,0,0|1,0,0]=3 252 B11R1.166 Cc1cc(ccc1[N+](=O)[O-])O CHEBI:38683 [0,1,1,0,0,0|1,0,1]=4 253 B11R1.166 Cc1ccc(c(c1)C)C(=O)O CHEBI:64811 [0,1,1,0,0,0|0,0,0]=2 254 B11R1.166 Cc1ccc(c(c1)C)C(=O)[O-] CHEBI:64812 [0,1,1,0,0,0|0,0,1]=3 255 B11R1.166 Cc1ccc(c(c1)O)C(=O)O CHEBI:20450 [0,1,1,0,0,0|1,0,0]=3 256 B11R1.166 c1cc(c(cc1Cl)Cl)C(=O)O CHEBI:30748 [0,1,1,0,0,0|1,0,0]=3 257 B11R1.166 c1cc(c(cc1Cl)Cl)C(=O)[O-] CHEBI:28995 [0,1,1,0,0,0|1,0,1]=4 258 B11R1.166 c1cc(c(cc1N)Cl)C(=O)O CHEBI:59472 [0,1,1,0,0,0|1,0,0]=3 259 B11R1.166 c1cc(c(cc1N)O)C(=O)O CHEBI:27565 [0,1,1,0,0,0|1,0,0]=3 260 B11R1.166 c1cc(nc(c1C(=O)O)O)O CHEBI:49087 [0,1,1,0,0,0|2,0,0]=4 261 B11R1.167 Cc1ccc(c(c1)C(=O)O)C CHEBI:64825 [0,1,1,0,0,0|0,0,0]=2 262 B11R1.167 Cc1ccc(c(c1)C(=O)[O-])C CHEBI:64826 [0,1,1,0,0,0|0,0,1]=3 263 B11R1.167 c1cc(c(cc1Cl)C(=O)O)Cl CHEBI:132298 [0,1,1,0,0,0|1,0,0]=3 264 B11R1.167 c1cc(c(cc1Cl)C(=O)O)O CHEBI:420128 [0,1,1,0,0,0|1,0,0]=3 265 B11R1.167 c1cc(c(cc1Cl)C(=O)[O-])O CHEBI:59131 [0,1,1,0,0,0|1,0,1]=4 266 B11R1.167 c1cc(c(cc1F)C(=O)O)N CHEBI:78042 [0,1,1,0,0,0|1,0,0]=3 267 B11R1.167 c1cc(c(cc1N)C(=O)O)O CHEBI:6775 [0,1,1,0,0,0|1,0,0]=3 268 B11R1.167 c1cc(c(cc1N)C(=O)[O-])O CHEBI:20551 [0,1,1,0,0,0|1,0,1]=4 269 B11R1.167 c1cc(c(cc1O)C(=O)O)O CHEBI:17189 [0,1,1,0,0,0|1,0,0]=3 270 B11R1.167 c1cc(c(cc1O)C(=O)[O-])O CHEBI:58044 [0,1,1,0,0,0|1,0,1]=4 271 B11R1.167 c1cc(nc(c1Cl)C(=O)O)Cl CHEBI:62961 [0,1,1,0,0,0|2,0,0]=4 272 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [1,1,0,0,0,0|2,0,0]=4 273 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [1,1,0,0,0,0|2,0,0]=4 274 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [1,1,0,0,0,0|1,0,1]=4 275 B11R2.10 c1ccc2c(c1)CC(=O)N2 CHEBI:31697 [1,1,0,0,0,0|2,0,0]=4 276 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [1,1,0,0,0,0|2,0,0]=4 277 B11R2.36 C1=CC(=O)C=C2C1=CC=N2 CHEBI:51633 [1,1,0,0,0,0|2,0,0]=4 278 B11R2.36 C1=CC2=NC=CC2=CC1=O CHEBI:51632 [1,1,0,0,0,0|2,0,0]=4 279 B11R2.36 c1cc2c(cc1O)CCC2 CHEBI:59311 [1,1,0,0,0,0|1,0,1]=4 280 B11R2.36 c1cc2c(cc[nH]2)cc1F CHEBI:72818 [1,1,0,0,0,0|2,0,0]=4 281 B11R2.36 c1cc2c(cc[nH]2)cc1N CHEBI:33067 [1,1,0,0,0,0|2,0,0]=4 282 B11R2.36 c1cc2c(cc[nH]2)cc1O CHEBI:89649 [1,1,0,0,0,0|2,0,0]=4 283 B11R2.106 C1=CC(=O)C2=CC=NC2=C1 CHEBI:51631 [1,1,0,0,0,0|2,0,0]=4 284 B11R2.106 C1=CC(=O)C2=NC=CC2=C1 CHEBI:51634 [1,1,0,0,0,0|2,0,0]=4 285 B11R2.106 c1cc2c(cc[nH]2)c(c1)O CHEBI:24702 [1,1,0,0,0,0|2,0,0]=4 286 B11R2.106 c1cc2cc[nH]c2c(c1)N CHEBI:33068 [1,1,0,0,0,0|2,0,0]=4 287 B13R2.57 c1ccc2cc(ccc2c1)C=O CHEBI:52368 [0,1,0,0,0,1|1,0,1]=4 288 B13R2.155 c1cc(cc2c1ccc(=O)[nH]2)O CHEBI:48987 [0,1,0,0,0,1|1,0,1]=4 289 B13R2.155 c1cc(cc2c1ccc(=O)o2)O CHEBI:27510 [0,1,0,0,0,1|1,0,1]=4 290 B13R2.162 Cc1cccc2c1[nH]c(=O)cc2 CHEBI:48989 [0,1,0,0,0,1|1,0,1]=4 291 B13R2.162 c1cc2ccc(=O)[nH]c2c(c1)Cl CHEBI:48990 [0,1,0,0,0,1|1,0,1]=4 292 B13R2.162 c1cc2ccc(=O)[nH]c2c(c1)O CHEBI:48988 [0,1,0,0,0,1|1,0,1]=4 293 B13R2.328 Cc1cc(=O)[nH]c2c1cccc2 CHEBI:48986 [0,1,0,0,0,1|1,0,1]=4 294 B13R2.328 c1ccc2c(c1)C(=O)CC(=O)N2 CHEBI:85653 [0,1,0,0,0,1|1,0,1]=4 295 B13R2.328 c1ccc2c(c1)c(cc(=O)[nH]2)O CHEBI:75926 [0,1,0,0,0,1|1,0,1]=4 296 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)O CHEBI:40070 [0,1,0,0,0,1|1,0,1]=4 297 B13R2.328 c1ccc2c(c1)c(cc(=O)o2)[O-] CHEBI:77858 [0,1,0,0,0,1|1,0,1]=4 298 B13R2.369 Cc1cc2ccccc2[nH]c1=O CHEBI:20114 [0,1,0,0,0,1|1,0,1]=4 299 B13R2.369 c1ccc2c(c1)NC(=O)C(O2)O CHEBI:63559 [0,1,0,0,0,1|2,0,0]=4 300 B13R2.3683 Cc1ccc2c(c1)ccc(=O)o2 CHEBI:563586 [0,1,0,0,0,1|1,0,1]=4 301 B13R2.3683 c1cc(=O)[nH]c2c1cc(cc2)O CHEBI:48996 [0,1,0,0,0,1|1,0,1]=4 302 B13R2.5179 c1cc2c(ccc(=O)[nH]2)c(c1)O CHEBI:48995 [0,1,0,0,0,1|1,0,1]=4 303 B13R2.342 Cc1cccc2c1CCNC2=O CHEBI:41928 [0,1,0,0,0,1|1,0,0]=3 304 B13R2.371 c1ccc2c(c1)C(=O)C=CC2=O CHEBI:27418 [0,1,0,0,0,1|1,0,1]=4 305 B13R2.1613 c1ccc2c(c1)cccc2C=O CHEBI:52367 [0,1,0,0,0,1|1,0,1]=4 306 B13R2.1 c1ccc2c(c1)c(c[nH]2)CC=O CHEBI:18086 [0,2,0,0,0,0|2,0,0]=4 307 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)O CHEBI:24809 [0,2,0,0,0,0|2,0,0]=4 308 B13R2.72 c1ccc2c(c1)c(c[nH]2)C(=O)[O-] CHEBI:62448 [0,2,0,0,0,0|2,0,0]=4 309 B13R2.135 c1ccc2c(c1)CC(=O)C2C=O CHEBI:28779 [0,2,0,0,0,0|1,0,1]=4 310 B13R2.2091 c1cc2c(c(c1)O)c(c[nH]2)C=O CHEBI:91162 [0,2,0,0,0,0|2,0,0]=4 311 B13R2.45 c1ccc2c(c1)CC(C2=O)C=O CHEBI:27534 [0,2,0,0,0,0|1,0,0]=3 312 B13R2.3028 c1cc2c(cc1N)C(=O)C(=O)N2 CHEBI:59593 [0,2,0,0,0,0|2,0,0]=4 313 B13R2.3790 Cc1c(c2c(cn1)COC2=O)O CHEBI:16871 [0,2,0,0,0,0|1,0,0]=3 314 B13R2.5180 Cc1c(c2c(cn1)C(=O)OC2)O CHEBI:2124 [0,2,0,0,0,0|1,0,0]=3 315 B13R2.12159 c1ccc2c(c1)C(=O)NS2(=O)=O CHEBI:32111 [0,2,0,0,0,0|2,0,0]=4 316 B13R2.12159 c1ccc2c(c1)C(=O)OI2(=O)O CHEBI:52701 [0,2,0,0,0,0|1,0,0]=3 317 B9R0.5 CCOC(=O)\C=C\C=C\C CHEBI:72819 [0,0,2,0,0,0|0,0,2]=4 318 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [0,0,1,1,0,0|2,0,0]=4 319 B11R2.20 c1ccc2c(c1)CC=CO2 CHEBI:35603 [0,0,1,1,0,0|1,0,1]=4 320 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [0,0,1,1,0,0|2,0,0]=4 321 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [0,0,1,1,0,0|1,0,1]=4 322 B11R2.20 c1ccc2c(c1)COC=C2 CHEBI:36115 [0,0,1,1,0,0|1,0,0]=3 323 B9R1.41 CC(=O)c1cccn1C CHEBI:59982 [0,0,1,0,1,0|2,0,0]=4 324 B9R1.41 Cc1c(c[nH]n1)C(=O)O CHEBI:74742 [0,0,1,0,1,0|2,0,0]=4 325 B9R1.41 Cc1c(nc[nH]1)C(=O)O CHEBI:74747 [0,0,1,0,1,0|2,0,0]=4 326 B9R1.41 Cc1c[nH]nc1C(=O)O CHEBI:74740 [0,0,1,0,1,0|2,0,0]=4 327 B9R1.41 Cn1c(ccn1)C(=O)O CHEBI:74737 [0,0,1,0,1,0|2,0,0]=4 328 B9R1.41 Cn1ccnc1C(=O)O CHEBI:74743 [0,0,1,0,1,0|2,0,0]=4 329 B9R2.3 C1=CC2=CC=CC2=C1 CHEBI:33074 [1,0,0,0,1,0|1,0,1]=4 330 B9R2.3 c1cc2n(c1)C=CC2 CHEBI:36653 [1,0,0,0,1,0|2,0,0]=4 331 B9R2.3 c1cc2n(c1)CC=C2 CHEBI:36673 [1,0,0,0,1,0|2,0,0]=4 332 B9R2.50 c1ccc2c(c1)CC2 CHEBI:87328 [1,0,0,0,1,0|0,0,1]=3 333 B11R1.86 c1ccc(c(c1)CC(=O)O)O CHEBI:28478 [0,0,1,0,0,1|1,0,0]=3 334 B11R1.86 c1ccc(c(c1)CC(=O)[O-])O CHEBI:62423 [0,0,1,0,0,1|1,0,1]=4