0 B9R1.2 CCc1cccc(c1)C CHEBI:77512 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.2 CNc1cc[nH]c(=O)n1 CHEBI:21839 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.2 COc1cccc(c1)O CHEBI:52678 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.2 COc1nccc(n1)N CHEBI:70854 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.2 Cc1cccc(c1)C=O CHEBI:28476 [0,0,0,0,0,0|3,0,1]=4 5 B9R1.2 c1cc(cc(c1)O)CO CHEBI:17069 [0,0,0,0,0,0|4,0,0]=4 6 B8R1.2 CCc1ccccc1 CHEBI:16101 [1,0,0,0,0,0|2,0,0]=3 7 B8R1.2 CCc1cnccn1 CHEBI:73232 [1,0,0,0,0,0|0,0,0]=1 8 B8R1.2 CNc1ccccc1 CHEBI:15733 [1,0,0,0,0,0|3,0,0]=4 9 B8R1.2 COc1ccccc1 CHEBI:16579 [1,0,0,0,0,0|3,0,0]=4 10 B8R1.2 c1cc(cnc1)C#N CHEBI:86556 [1,0,0,0,0,0|2,0,1]=4 11 B8R1.2 c1cc(cnc1)C=O CHEBI:28345 [1,0,0,0,0,0|2,0,1]=4 12 B8R1.2 c1cc[nH+]c(c1)CCl CHEBI:76602 [1,0,0,0,0,0|2,0,1]=4 13 B8R1.2 c1ccc(cc1)CBr CHEBI:59858 [1,0,0,0,0,0|3,0,0]=4 14 B8R1.2 c1ccc(cc1)CCl CHEBI:615597 [1,0,0,0,0,0|3,0,0]=4 15 B8R1.2 c1ccc(cc1)CN CHEBI:40538 [1,0,0,0,0,0|3,0,0]=4 16 B8R1.2 c1ccc(cc1)CO CHEBI:17987 [1,0,0,0,0,0|3,0,0]=4 17 B8R1.2 c1ccc(cc1)C[NH3+] CHEBI:225238 [1,0,0,0,0,0|3,0,0]=4 18 B8R1.2 c1ccnc(c1)C#N CHEBI:27837 [1,0,0,0,0,0|2,0,1]=4 19 B8R1.2 c1ccnc(c1)C=O CHEBI:73012 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.2 c1ccnc(c1)CCl CHEBI:76600 [1,0,0,0,0,0|2,0,0]=3 21 B8R1.2 c1ccnc(c1)CCl CHEBI:76601 [1,0,0,0,0,0|2,0,0]=3 22 B8R1.2 c1cnc(cn1)C#N CHEBI:3982 [1,0,0,0,0,0|1,0,1]=3 23 B8R1.4 Cc1cccc(c1)C CHEBI:28488 [1,0,0,0,0,0|2,0,0]=3 24 B8R1.4 Cc1cccc(c1)O CHEBI:17231 [1,0,0,0,0,0|3,0,0]=4 25 B8R1.4 Cc1cccc(n1)C CHEBI:32548 [1,0,0,0,0,0|1,0,0]=2 26 B8R1.4 c1c(cncc1Br)Br CHEBI:51593 [1,0,0,0,0,0|3,0,0]=4 27 B8R1.4 c1cc(nc(c1)O)O CHEBI:17681 [1,0,0,0,0,0|3,0,0]=4 28 B10R1.2 CCc1cccc(c1O)O CHEBI:16572 [0,1,0,0,0,0|3,0,0]=4 29 B8R1.1 CCc1nnc(s1)N CHEBI:86540 [0,0,0,0,1,0|3,0,0]=4 30 B8R1.1 CCn1cc[n+](c1)C CHEBI:61326 [0,0,0,0,1,0|3,0,0]=4 31 B8R1.1 CCn1cc[n+](c1)C CHEBI:61327 [0,0,0,0,1,0|3,0,0]=4 32 B7R0.1 CC\C=C\C=C\C=C CHEBI:77504 [1,0,1,0,0,0|1,0,1]=4 33 B7R0.1 CC\C=C\C=C\C=O CHEBI:132837 [1,0,1,0,0,0|2,0,0]=4 34 B7R0.3 CCC(=O)\C=C\C=O CHEBI:76721 [1,0,1,0,0,0|2,0,0]=4 35 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,1,0,0,0|1,0,1]=4 36 B7R1.3 Cc1ccccc1 CHEBI:17578 [2,0,0,0,0,0|2,0,0]=4 37 B7R1.3 Cc1ccccn1 CHEBI:50415 [2,0,0,0,0,0|1,0,0]=3 38 B7R1.3 Cc1cccnc1 CHEBI:39922 [2,0,0,0,0,0|1,0,0]=3 39 B7R1.3 c1cc(cnc1)Br CHEBI:51575 [2,0,0,0,0,0|2,0,0]=4 40 B7R1.3 c1cc(cnc1)O CHEBI:87440 [2,0,0,0,0,0|2,0,0]=4 41 B7R1.3 c1ccnc(c1)Br CHEBI:51574 [2,0,0,0,0,0|2,0,0]=4 42 B7R1.3 c1ccnc(c1)Cl CHEBI:39174 [2,0,0,0,0,0|2,0,0]=4 43 B7R1.3 c1ccnc(c1)O CHEBI:16540 [2,0,0,0,0,0|2,0,0]=4 44 B7R1.3 c1ccnc(c1)S CHEBI:45223 [2,0,0,0,0,0|2,0,0]=4 45 B9R1.1 CCc1ccc(cc1)O CHEBI:49584 [1,1,0,0,0,0|2,0,0]=4 46 B9R1.6 CC(C)c1ccccc1 CHEBI:34656 [1,1,0,0,0,0|2,0,0]=4 47 B9R1.6 CC(c1ccccc1)N CHEBI:670 [1,1,0,0,0,0|2,0,0]=4 48 B9R1.6 CC(c1ccccc1)O CHEBI:669 [1,1,0,0,0,0|2,0,0]=4 49 B9R1.6 C[C@@H](c1ccccc1)N CHEBI:35321 [1,1,0,0,0,0|2,0,0]=4 50 B9R1.6 C[C@@H](c1ccccc1)O CHEBI:16346 [1,1,0,0,0,0|2,0,0]=4 51 B9R1.6 C[C@H](c1ccccc1)N CHEBI:35322 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.6 C[C@H](c1ccccc1)O CHEBI:45616 [1,1,0,0,0,0|2,0,0]=4 53 B9R1.6 c1cnc(cn1)C(=O)N CHEBI:45285 [1,1,0,0,0,0|1,0,1]=4 54 B9R1.6 c1cnc(cn1)C(=O)O CHEBI:71311 [1,1,0,0,0,0|1,0,1]=4 55 B9R1.6 c1cnc(cn1)C(=O)[O-] CHEBI:71266 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.8 CCCc1ccccc1 CHEBI:42630 [1,1,0,0,0,0|2,0,0]=4 57 B9R1.8 CCOc1ccccc1 CHEBI:67129 [1,1,0,0,0,0|2,0,0]=4 58 B9R1.8 c1ccc(cc1)CCN CHEBI:18397 [1,1,0,0,0,0|2,0,0]=4 59 B9R1.8 c1ccc(cc1)CCO CHEBI:49000 [1,1,0,0,0,0|2,0,0]=4 60 B9R1.8 c1ccc(cc1)CC[NH3+] CHEBI:225237 [1,1,0,0,0,0|2,0,0]=4 61 B9R1.8 c1ccnc(c1)CCN CHEBI:74024 [1,1,0,0,0,0|1,0,0]=3 62 B9R1.15 CCc1ccccc1C CHEBI:34276 [1,1,0,0,0,0|2,0,0]=4 63 B9R1.3 Cc1cccc(c1C)C CHEBI:34037 [1,1,0,0,0,0|2,0,0]=4 64 B9R1.3 Cc1cccc(c1N)C CHEBI:28738 [1,1,0,0,0,0|2,0,0]=4 65 B9R1.34 Cc1cc(cc(c1)C)C CHEBI:34833 [1,1,0,0,0,0|2,0,0]=4 66 B9R1.34 Cc1cc(cc(c1)O)C CHEBI:38572 [1,1,0,0,0,0|2,0,0]=4 67 B9R1.69 Cc1ccc(c(c1)C)C CHEBI:34039 [1,1,0,0,0,0|2,0,0]=4 68 B9R1.69 Cc1ccc(c(c1)C)N CHEBI:27840 [1,1,0,0,0,0|2,0,0]=4 69 B9R1.7 Cc1[nH]c(cn1)CCN CHEBI:74761 [0,1,0,0,1,0|0,0,1]=3 70 B9R1.7 Cn1cc(nc1)CCN CHEBI:29009 [0,1,0,0,1,0|2,0,0]=4 71 B9R1.7 Cn1cc(nc1)CC[NH3+] CHEBI:58600 [0,1,0,0,1,0|2,0,0]=4 72 B9R1.21 c1cc(oc1CO)CO CHEBI:59984 [0,1,0,0,1,0|2,0,0]=4 73 B9R1.35 Cc1ccc(o1)C(=O)C CHEBI:562752 [0,1,0,0,1,0|1,0,1]=4 74 B9R1.35 Cc1csc(n1)C(C)C CHEBI:133679 [0,1,0,0,1,0|1,0,0]=3 75 B11R1.74 Cc1cc(nc(n1)C(C)C)O CHEBI:38629 [0,2,0,0,0,0|2,0,0]=4 76 B9R2.50 c1ccc2c(c1)CC2 CHEBI:87328 [1,0,0,1,0,0|2,0,0]=4 77 B7R1.1 c1c(nc[nH]1)CO CHEBI:28182 [1,0,0,0,1,0|1,0,1]=4 78 B7R1.1 c1cc(oc1)CO CHEBI:207496 [1,0,0,0,1,0|2,0,0]=4 79 B7R1.1 c1cc(oc1)CO CHEBI:53371 [1,0,0,0,1,0|2,0,0]=4