0 B8R1.8 c1c(nc[nH]1)CC=O CHEBI:27398 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.8 c1c(nc[nH]1)CCN CHEBI:18295 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.8 c1c(nc[nH]1)CCN CHEBI:51193 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.8 c1c(nc[nH]1)CC[NH3+] CHEBI:58432 [0,0,0,0,0,0|2,0,1]=3 4 B8R1.8 c1c(scn1)CCO CHEBI:82687 [0,0,0,0,0,0|2,0,0]=2 5 B8R1.8 c1c[nH]nc1CCN CHEBI:31280 [0,0,0,0,0,0|2,0,0]=2 6 B8R1.8 c1c[nH]nc1CCN CHEBI:59170 [0,0,0,0,0,0|2,0,0]=2 7 B8R1.8 c1cc(sc1)CC#N CHEBI:27382 [0,0,0,0,0,0|0,0,2]=2 8 B7R1.1 c1c(nc[nH]1)CO CHEBI:28182 [1,0,0,0,0,0|3,0,0]=4 9 B7R1.1 c1cc([nH]c1)C=O CHEBI:59978 [1,0,0,0,0,0|2,0,1]=4 10 B7R1.1 c1cc(oc1)C=O CHEBI:34768 [1,0,0,0,0,0|1,1,1]=4 11 B7R1.1 c1cc(oc1)CO CHEBI:207496 [1,0,0,0,0,0|1,1,0]=3 12 B7R1.1 c1cc(oc1)CO CHEBI:53371 [1,0,0,0,0,0|1,1,0]=3 13 B7R1.1 c1cc(sc1)C=O CHEBI:87301 [1,0,0,0,0,0|1,0,1]=3 14 B9R1.7 Cc1[nH]c(cn1)CCN CHEBI:74761 [0,1,0,0,0,0|2,0,0]=3 15 B9R1.7 Cn1cc(nc1)CCN CHEBI:29009 [0,1,0,0,0,0|2,0,0]=3 16 B9R1.7 Cn1cc(nc1)CC[NH3+] CHEBI:58600 [0,1,0,0,0,0|2,0,1]=4 17 B9R1.13 CC(C)Cc1nccs1 CHEBI:133683 [0,1,0,0,0,0|2,0,0]=3 18 B9R1.13 CC(Cc1cnc[nH]1)N CHEBI:74759 [0,1,0,0,0,0|2,0,0]=3 19 B9R1.13 C[C@H](Cc1c[nH]cn1)N CHEBI:73337 [0,1,0,0,0,0|2,0,0]=3 20 B9R1.13 c1cc(sc1)CC(=O)O CHEBI:45807 [0,1,0,0,0,0|1,0,1]=3 21 B9R1.13 c1cc(sc1)CC(=O)[O-] CHEBI:32403 [0,1,0,0,0,0|1,0,1]=3 22 B9R1.33 Cc1c(nc[nH]1)CCN CHEBI:74760 [0,1,0,0,0,0|2,0,0]=3 23 B9R1.33 Cc1c(scn1)CCO CHEBI:17957 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [0,0,1,0,0,0|1,1,1]=4 25 B7R0.1 CC\C=C\C=C\C=C CHEBI:77504 [0,0,1,0,0,0|2,0,1]=4 26 B7R0.1 CC\C=C\C=C\C=O CHEBI:132837 [0,0,1,0,0,0|1,1,1]=4 27 B9R2.3 c1cc2n(c1)C=CC2 CHEBI:36653 [0,0,0,1,0,0|2,0,1]=4 28 B9R1.8 CCCc1ccccc1 CHEBI:42630 [0,0,0,0,0,1|2,0,0]=3 29 B9R1.8 CCOc1ccccc1 CHEBI:67129 [0,0,0,0,0,1|3,0,0]=4 30 B9R1.8 c1ccc(cc1)CC#N CHEBI:25979 [0,0,0,0,0,1|1,0,2]=4 31 B9R1.8 c1ccc(cc1)CC=O CHEBI:16424 [0,0,0,0,0,1|2,0,1]=4 32 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [0,0,0,0,0,1|1,0,0]=2 33 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [0,0,0,0,0,1|2,0,0]=3 34 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [0,0,0,0,0,1|1,0,1]=3 35 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [0,0,0,0,0,1|1,0,0]=2 36 B6R0.6 CCC\C=C/C=O CHEBI:18554 [1,0,1,0,0,0|0,1,1]=4 37 B6R0.6 CCC\C=C\C=O CHEBI:19591 [1,0,1,0,0,0|0,1,1]=4 38 B6R0.6 CCC\C=C\C=O CHEBI:28913 [1,0,1,0,0,0|0,1,1]=4 39 B6R0.6 CC\C=C/CC=O CHEBI:23292 [1,0,1,0,0,0|0,1,1]=4 40 B6R0.6 CC\C=C\CC=O CHEBI:20030 [1,0,1,0,0,0|0,1,1]=4 41 B6R1.2 C=C1C=CC=C1 CHEBI:51999 [2,0,0,0,0,0|1,0,1]=4 42 B6R1.2 Cc1c[nH]cn1 CHEBI:40035 [2,0,0,0,0,0|2,0,0]=4 43 B6R1.2 Cc1cccs1 CHEBI:35849 [2,0,0,0,0,0|0,0,0]=2 44 B6R1.2 Cc1ccsc1 CHEBI:37992 [2,0,0,0,0,0|2,0,0]=4 45 B6R1.2 Cc1cscn1 CHEBI:35626 [2,0,0,0,0,0|2,0,0]=4 46 B6R1.2 Cn1cccn1 CHEBI:59025 [2,0,0,0,0,0|2,0,0]=4 47 B6R1.2 c1c(nc[nH]1)N CHEBI:16607 [2,0,0,0,0,0|2,0,0]=4 48 B6R1.2 c1csc(n1)Cl CHEBI:39187 [2,0,0,0,0,0|2,0,0]=4 49 B6R1.2 c1csc(n1)N CHEBI:40782 [2,0,0,0,0,0|1,0,0]=3 50 B6R1.2 c1cssc1=S CHEBI:50866 [2,0,0,0,0,0|2,0,0]=4 51 B8R1.1 CCc1nnc(s1)N CHEBI:86540 [1,1,0,0,0,0|2,0,0]=4 52 B8R1.1 c1c(o[nH]c1=O)CN CHEBI:7035 [1,1,0,0,0,0|1,1,0]=4 53 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [1,1,0,0,0,0|1,0,1]=4 54 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [1,1,0,0,0,0|0,1,1]=4 55 B8R1.7 c1c(scn1)C(=O)N CHEBI:132332 [1,1,0,0,0,0|1,0,1]=4 56 B8R1.7 c1cc(sc1)C(=O)O CHEBI:71241 [1,1,0,0,0,0|1,0,1]=4 57 B8R1.7 c1cc(sc1)C(=O)[O-] CHEBI:71237 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.1 c1cc(ccc1CCN)O CHEBI:15760 [0,1,0,0,0,1|1,0,0]=3 59 B10R1.1 c1cc(ccc1CCO)O CHEBI:1879 [0,1,0,0,0,1|2,0,0]=4 60 B10R1.1 c1cc(ccc1CC[NH3+])O CHEBI:327995 [0,1,0,0,0,1|1,0,1]=4 61 B10R1.4 c1ccc(c(c1)CCO)O CHEBI:64803 [0,1,0,0,0,1|2,0,0]=4 62 B10R1.15 CCC(C)c1ccccc1 CHEBI:35097 [0,1,0,0,0,1|2,0,0]=4 63 B10R1.15 CC[C@@H](C)c1ccccc1 CHEBI:39013 [0,1,0,0,0,1|2,0,0]=4 64 B10R1.15 CC[C@H](C)c1ccccc1 CHEBI:39014 [0,1,0,0,0,1|2,0,0]=4 65 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [0,1,0,0,0,1|1,0,0]=3 66 B10R1.15 c1ccc(cc1)C(C[NH3+])O CHEBI:57741 [0,1,0,0,0,1|1,0,1]=4 67 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [0,1,0,0,0,1|2,0,0]=4 68 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [0,1,0,0,0,1|1,0,0]=3 69 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [0,1,0,0,0,1|1,0,1]=4 70 B10R1.17 c1ccc(cc1)OCCO CHEBI:64275 [0,1,0,0,0,1|2,0,0]=4 71 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [0,1,0,0,0,1|2,0,0]=4 72 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [0,1,0,0,0,1|1,0,0]=3 73 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [0,1,0,0,0,1|1,0,0]=3 74 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [0,1,0,0,0,1|1,0,0]=3 75 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [0,1,0,0,0,1|1,0,0]=3 76 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [0,1,0,0,0,1|1,0,0]=3 77 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [0,1,0,0,0,1|1,0,1]=4 78 B10R1.27 c1c(nc[nH]1)C[C@@H](C=O)N CHEBI:27676 [0,2,0,0,0,0|2,0,0]=4 79 B10R1.27 c1c(nc[nH]1)C[C@@H](CO)N CHEBI:16255 [0,2,0,0,0,0|2,0,0]=4 80 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [0,0,1,1,0,0|1,0,1]=4 81 B8R1.5 c1ccc(c(c1)N)S CHEBI:91019 [0,0,1,1,0,0|0,0,2]=4 82 B8R1.49 C1\C=C/C=C\C=C/C1 CHEBI:37891 [0,0,1,1,0,0|2,0,0]=4 83 B10R2.6 c1ccc(cc1)C2CO2 CHEBI:17907 [0,0,0,1,0,1|2,0,0]=4 84 B10R2.6 c1ccc(cc1)[C@@H]2CO2 CHEBI:45389 [0,0,0,1,0,1|2,0,0]=4 85 B10R2.6 c1ccc(cc1)[C@H]2CO2 CHEBI:51014 [0,0,0,1,0,1|2,0,0]=4 86 B10R2.7 c1ccc2c(c1)CCC2 CHEBI:37911 [0,0,0,1,0,1|2,0,0]=4 87 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [0,0,0,1,0,1|1,0,0]=3 88 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [0,0,0,1,0,1|2,0,0]=4