0 B11R1.182 Cc1ccc(c(c1)N=C=O)C CHEBI:60097 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.4 C=CCc1ccccc1O CHEBI:39826 [1,0,0,0,0,0|2,0,1]=4 2 B10R1.4 Cc1ccccc1CC#N CHEBI:27982 [1,0,0,0,0,0|0,0,2]=3 3 B10R1.4 Cc1ccccc1N=C=O CHEBI:60099 [1,0,0,0,0,0|2,0,1]=4 4 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [1,0,0,0,0,0|2,0,0]=3 5 B12R1.1123 c1c(c(cc(c1O)O)O)CCN CHEBI:78741 [0,1,0,0,0,0|2,0,0]=3 6 B12R2.24 c1cc2c(cc1O)CCCC2 CHEBI:34448 [0,0,0,1,0,0|2,0,0]=3 7 B12R2.24 c1cc2c(cc1O)CCCO2 CHEBI:78631 [0,0,0,1,0,0|3,0,0]=4 8 B9R1.8 CCCc1ccccc1 CHEBI:42630 [2,0,0,0,0,0|1,0,0]=3 9 B9R1.8 CCOc1ccccc1 CHEBI:67129 [2,0,0,0,0,0|2,0,0]=4 10 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [2,0,0,0,0,0|0,0,2]=4 11 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [2,0,0,0,0,0|1,0,1]=4 12 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [2,0,0,0,0,0|0,0,0]=2 13 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [2,0,0,0,0,0|1,0,0]=3 14 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [2,0,0,0,0,0|0,0,1]=3 15 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [2,0,0,0,0,0|1,0,0]=3 16 B9R1.15 CCc1ccccc1C CHEBI:34276 [2,0,0,0,0,0|0,0,0]=2 17 B9R1.15 COc1ccccc1I CHEBI:16355 [2,0,0,0,0,0|2,0,0]=4 18 B9R1.15 COc1ccccc1O CHEBI:28591 [2,0,0,0,0,0|2,0,0]=4 19 B9R1.15 Cc1ccccc1C=O CHEBI:27434 [2,0,0,0,0,0|1,0,1]=4 20 B9R1.15 c1ccc(c(c1)CO)O CHEBI:16464 [2,0,0,0,0,0|2,0,0]=4 21 B9R1.2 CCc1cccc(c1)C CHEBI:77512 [2,0,0,0,0,0|0,0,0]=2 22 B9R1.2 COc1cccc(c1)O CHEBI:52678 [2,0,0,0,0,0|2,0,0]=4 23 B9R1.2 Cc1cccc(c1)C=O CHEBI:28476 [2,0,0,0,0,0|1,0,1]=4 24 B9R1.2 c1cc(cc(c1)O)CO CHEBI:17069 [2,0,0,0,0,0|2,0,0]=4 25 B9R1.69 Cc1cc(ccc1N)N CHEBI:53619 [2,0,0,0,0,0|2,0,0]=4 26 B9R1.69 Cc1cc(ccc1N)O CHEBI:55546 [2,0,0,0,0,0|2,0,0]=4 27 B9R1.69 Cc1cc(ccc1O)Cl CHEBI:1800 [2,0,0,0,0,0|2,0,0]=4 28 B9R1.69 Cc1cc(ccc1O)O CHEBI:133842 [2,0,0,0,0,0|2,0,0]=4 29 B9R1.69 Cc1ccc(c(c1)C)C CHEBI:34039 [2,0,0,0,0,0|0,0,0]=2 30 B9R1.69 Cc1ccc(c(c1)C)N CHEBI:27840 [2,0,0,0,0,0|1,0,0]=3 31 B9R1.69 Cc1ccc(c(c1)N)C CHEBI:518305 [2,0,0,0,0,0|0,0,0]=2 32 B9R1.69 Cc1ccc(c(c1)O)O CHEBI:17254 [2,0,0,0,0,0|2,0,0]=4 33 B9R1.69 Cc1ccc(cc1C)N CHEBI:39901 [2,0,0,0,0,0|1,0,0]=3 34 B9R1.69 Cc1ccc(cc1C)O CHEBI:39839 [2,0,0,0,0,0|1,0,0]=3 35 B9R1.69 Cc1ccc(cc1Cl)N CHEBI:37824 [2,0,0,0,0,0|2,0,0]=4 36 B9R1.69 Cc1ccc(cc1N)N CHEBI:34237 [2,0,0,0,0,0|1,0,0]=3 37 B9R1.69 c1cc(c(cc1Cl)N)Cl CHEBI:34245 [2,0,0,0,0,0|2,0,0]=4 38 B9R1.69 c1cc(c(cc1N)N)N CHEBI:29148 [2,0,0,0,0,0|2,0,0]=4 39 B9R1.69 c1cc(c(cc1O)N)O CHEBI:13769 [2,0,0,0,0,0|2,0,0]=4 40 B11R1.17 CCSCc1ccccc1O CHEBI:38487 [1,1,0,0,0,0|2,0,0]=4 41 B11R1.222 CCC(C)c1ccccc1O CHEBI:34303 [1,1,0,0,0,0|2,0,0]=4 42 B11R1.157 Cc1cccc(c1)CC(=O)O CHEBI:88356 [1,1,0,0,0,0|1,0,1]=4 43 B11R1.192 C1=CC(=O)C(=O)C=C1CCN CHEBI:74684 [1,1,0,0,0,0|1,0,0]=3 44 B11R1.192 c1cc(c(cc1CCN)O)O CHEBI:18243 [1,1,0,0,0,0|1,0,0]=3 45 B11R1.192 c1cc(c(cc1CCO)O)O CHEBI:68889 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.192 c1cc(c(cc1CC[NH3+])O)O CHEBI:59905 [1,1,0,0,0,0|1,0,1]=4 47 B11R1.167 Cc1ccc(c(c1)C(=O)O)C CHEBI:64825 [1,1,0,0,0,0|1,0,1]=4 48 B11R1.167 Cc1ccc(c(c1)C(=O)[O-])C CHEBI:64826 [1,1,0,0,0,0|1,0,1]=4 49 B11R1.280 COc1cc(ccc1O)CN CHEBI:46958 [1,1,0,0,0,0|2,0,0]=4 50 B11R1.280 COc1cc(ccc1O)CO CHEBI:18353 [1,1,0,0,0,0|2,0,0]=4 51 B13R1.2900 Cc1cc(c(cc1CC=C)OC)O CHEBI:59072 [0,2,0,0,0,0|1,0,1]=4 52 B13R1.446 c1cc(c(cc1O)C(=O)CCN)N CHEBI:28715 [0,2,0,0,0,0|2,0,0]=4 53 B11R2.10 c1ccc2c(c1)CC(=O)C2 CHEBI:27930 [1,0,0,1,0,0|1,0,1]=4 54 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [1,0,0,1,0,0|1,0,1]=4 55 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [1,0,0,1,0,0|1,0,1]=4 56 B11R2.20 c1ccc2c(c1)CCCC2 CHEBI:35008 [1,0,0,1,0,0|1,0,0]=3 57 B11R2.20 c1ccc2c(c1)CCCN2 CHEBI:213323 [1,0,0,1,0,0|2,0,0]=4 58 B11R2.20 c1ccc2c(c1)CCCO2 CHEBI:33224 [1,0,0,1,0,0|2,0,0]=4 59 B11R2.20 c1ccc2c(c1)CCOC2 CHEBI:33225 [1,0,0,1,0,0|1,0,0]=3 60 B11R2.36 Cc1ccc2c(c1)nc[nH]2 CHEBI:40205 [1,0,0,1,0,0|1,0,1]=4 61 B11R2.36 Cc1ccc2c(c1)nn[nH]2 CHEBI:83455 [1,0,0,1,0,0|2,0,0]=4 62 B11R2.36 c1cc2c(cc1O)CCC2 CHEBI:59311 [1,0,0,1,0,0|2,0,0]=4 63 B9R1.33 Cc1c(nc[nH]1)CCN CHEBI:74760 [1,0,0,0,1,0|2,0,0]=4 64 B9R1.7 Cc1[nH]c(cn1)CCN CHEBI:74761 [1,0,0,0,1,0|2,0,0]=4 65 B9R1.7 Cn1cc(nc1)CCN CHEBI:29009 [1,0,0,0,1,0|2,0,0]=4