0 B8R1.8 c1c(nc[nH]1)CC=O CHEBI:27398 [0,0,0,0,0,0|1,0,3]=4 1 B8R1.8 c1c(nc[nH]1)CCN CHEBI:18295 [0,0,0,0,0,0|0,0,2]=2 2 B8R1.8 c1c(nc[nH]1)CCN CHEBI:51193 [0,0,0,0,0,0|0,0,2]=2 3 B8R1.8 c1c(nc[nH]1)CC[NH3+] CHEBI:58432 [0,0,0,0,0,0|0,0,3]=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|2,0,1]=3 6 B8R1.8 c1c[nH]nc1CCN CHEBI:59170 [0,0,0,0,0,0|2,0,1]=3 7 B8R1.8 c1cc(sc1)CC#N CHEBI:27382 [0,0,0,0,0,0|2,0,2]=4 8 B7R1.1 c1c(nc[nH]1)CO CHEBI:28182 [1,0,0,0,0,0|1,0,2]=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)CO CHEBI:207496 [1,0,0,0,0,0|3,0,0]=4 11 B7R1.1 c1cc(oc1)CO CHEBI:53371 [1,0,0,0,0,0|3,0,0]=4 12 B9R1.7 Cc1[nH]c(cn1)CCN CHEBI:74761 [0,1,0,0,0,0|0,0,0]=1 13 B9R1.7 Cn1cc(nc1)CCN CHEBI:29009 [0,1,0,0,0,0|0,0,2]=3 14 B9R1.7 Cn1cc(nc1)CC[NH3+] CHEBI:58600 [0,1,0,0,0,0|0,0,3]=4 15 B9R1.13 CC(Cc1cnc[nH]1)N CHEBI:74759 [0,1,0,0,0,0|0,0,0]=1 16 B9R1.13 C[C@H](Cc1c[nH]cn1)N CHEBI:73337 [0,1,0,0,0,0|0,0,2]=3 17 B9R1.13 c1c([nH]cn1)CC(=O)O CHEBI:70804 [0,1,0,0,0,0|1,0,1]=3 18 B9R1.33 Cc1c(nc[nH]1)CCN CHEBI:74760 [0,1,0,0,0,0|0,0,2]=3 19 B9R1.33 Cc1c(scn1)CCO CHEBI:17957 [0,1,0,0,0,0|2,0,0]=3 20 B9R2.3 c1cc2n(c1)C=CC2 CHEBI:36653 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.8 CCCc1ccccc1 CHEBI:42630 [0,0,0,0,0,1|3,0,0]=4 22 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [0,0,0,0,0,1|2,0,0]=3 23 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [0,0,0,0,0,1|3,0,0]=4 24 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [0,0,0,0,0,1|2,0,1]=4 25 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [0,0,0,0,0,1|1,0,1]=3 26 B6R0.6 CCC\C=C/C=O CHEBI:18554 [1,0,1,0,0,0|2,0,0]=4 27 B6R0.6 CCC\C=C\C=O CHEBI:19591 [1,0,1,0,0,0|2,0,0]=4 28 B6R0.6 CCC\C=C\C=O CHEBI:28913 [1,0,1,0,0,0|2,0,0]=4 29 B6R0.6 CC\C=C/CC=O CHEBI:23292 [1,0,1,0,0,0|2,0,0]=4 30 B6R0.6 CC\C=C\CC=O CHEBI:20030 [1,0,1,0,0,0|2,0,0]=4 31 B6R1.2 C1C(=O)NC=N1 CHEBI:28470 [2,0,0,0,0,0|1,0,1]=4 32 B6R1.2 Cc1c[nH]cn1 CHEBI:40035 [2,0,0,0,0,0|0,0,2]=4 33 B6R1.2 Cc1c[nH]nc1 CHEBI:5141 [2,0,0,0,0,0|2,0,0]=4 34 B6R1.2 Cc1cccs1 CHEBI:35849 [2,0,0,0,0,0|2,0,0]=4 35 B6R1.2 Cc1ccsc1 CHEBI:37992 [2,0,0,0,0,0|2,0,0]=4 36 B6R1.2 Cc1cscn1 CHEBI:35626 [2,0,0,0,0,0|1,0,1]=4 37 B6R1.2 Cn1ccnc1 CHEBI:113454 [2,0,0,0,0,0|2,0,0]=4 38 B6R1.2 c1c(nc[nH]1)N CHEBI:16607 [2,0,0,0,0,0|0,0,2]=4 39 B8R1.1 CCc1nnc(s1)N CHEBI:86540 [1,1,0,0,0,0|2,0,0]=4 40 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [1,1,0,0,0,0|1,0,1]=4 41 B8R1.7 c1c([nH]cn1)[N+](=O)[O-] CHEBI:64635 [1,1,0,0,0,0|2,0,0]=4 42 B8R1.7 c1c(scn1)C(=O)N CHEBI:132332 [1,1,0,0,0,0|1,0,1]=4 43 B10R1.1 c1cc(ccc1CCN)O CHEBI:15760 [0,1,0,0,0,1|2,0,0]=4 44 B10R1.15 c1ccc(cc1)C(CN)O CHEBI:16343 [0,1,0,0,0,1|2,0,0]=4 45 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [0,1,0,0,0,1|1,0,1]=4 46 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [0,1,0,0,0,1|2,0,0]=4 47 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [0,1,0,0,0,1|2,0,0]=4 48 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [0,1,0,0,0,1|2,0,0]=4 49 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [0,1,0,0,0,1|2,0,0]=4 50 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [0,1,0,0,0,1|2,0,0]=4 51 B10R1.27 c1c(nc[nH]1)C[C@@H](C=O)N CHEBI:27676 [0,2,0,0,0,0|0,0,2]=4 52 B10R1.27 c1c(nc[nH]1)C[C@@H](CO)N CHEBI:16255 [0,2,0,0,0,0|0,0,2]=4 53 B10R1.64 Cn1cncc1CC(=O)O CHEBI:70966 [0,2,0,0,0,0|1,0,1]=4 54 B8R1.4 C1CNC(=O)NC1=O CHEBI:15901 [0,0,1,1,0,0|2,0,0]=4 55 B10R2.7 c1ccc2c(c1)CCN2 CHEBI:43295 [0,0,0,1,0,1|2,0,0]=4