0 B9R1.6 C1CC=C(C=C1)C(=O)O CHEBI:49262 [0,0,0,0,0,0|3,0,0]=3 1 B9R1.6 C1CCC(=CC1)[N+](=O)[O-] CHEBI:73802 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.6 C1CCN=C(C1)C(=O)O CHEBI:30912 [0,0,0,0,0,0|2,0,2]=4 3 B9R1.6 C1CCN=C(C1)C(=O)[O-] CHEBI:16187 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.6 C1CCNC(C1)C(=O)O CHEBI:17964 [0,0,0,0,0,0|2,0,2]=4 5 B9R1.6 C1CCNC(C1)C(=O)[O-] CHEBI:36110 [0,0,0,0,0,0|2,0,2]=4 6 B9R1.6 C1CCN[C@@H](C1)C(=O)O CHEBI:30913 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.6 C1CCN[C@@H](C1)C(=O)[O-] CHEBI:30633 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.6 C1CCN[C@H](C1)C(=O)O CHEBI:41582 [0,0,0,0,0,0|2,0,2]=4 9 B9R1.6 C1CCN[C@H](C1)C(=O)[O-] CHEBI:18703 [0,0,0,0,0,0|2,0,2]=4 10 B9R1.6 C1CC[NH+]=C(C1)C(=O)[O-] CHEBI:77631 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.6 C1CNCC(=C1)C(=O)O CHEBI:5576 [0,0,0,0,0,0|3,0,1]=4 12 B9R1.6 C1CN[C@@H](CN1)C(=O)N CHEBI:55391 [0,0,0,0,0,0|2,0,2]=4 13 B9R1.6 C1CN[C@@H](CN1)C(=O)O CHEBI:55392 [0,0,0,0,0,0|2,0,2]=4 14 B9R1.6 C1CN[C@@H](CN1)C(=O)[O-] CHEBI:55393 [0,0,0,0,0,0|2,0,2]=4 15 B9R1.6 C1CN[C@@H](C[NH2+]1)C(=O)N CHEBI:58919 [0,0,0,0,0,0|2,0,2]=4 16 B9R1.6 C1CN[C@H](CN1)C(=O)N CHEBI:55356 [0,0,0,0,0,0|2,0,2]=4 17 B9R1.6 C1CN[C@H](CN1)C(=O)O CHEBI:55357 [0,0,0,0,0,0|2,0,2]=4 18 B9R1.6 C1CN[C@H](CN1)C(=O)[O-] CHEBI:55358 [0,0,0,0,0,0|2,0,2]=4 19 B9R1.6 C1CN[C@H](C[NH2+]1)C(=O)N CHEBI:58916 [0,0,0,0,0,0|2,0,2]=4 20 B9R1.6 C1CSCC(=N1)C(=O)O CHEBI:27626 [0,0,0,0,0,0|1,0,2]=3 21 B9R1.6 C1CSCC(=N1)C(=O)[O-] CHEBI:58517 [0,0,0,0,0,0|1,0,2]=3 22 B9R1.6 C1CSCC(N1)C(=O)O CHEBI:17195 [0,0,0,0,0,0|1,0,2]=3 23 B9R1.6 C1CSCC(N1)C(=O)[O-] CHEBI:15237 [0,0,0,0,0,0|1,0,2]=3 24 B9R1.6 C1CSCC([NH2+]1)C(=O)[O-] CHEBI:58047 [0,0,0,0,0,0|1,0,3]=4 25 B9R1.6 C1CSC[C@@H](N1)C(=O)O CHEBI:36395 [0,0,0,0,0,0|1,0,2]=3 26 B9R1.6 C1CSC[C@H](N1)C(=O)O CHEBI:36394 [0,0,0,0,0,0|1,0,2]=3 27 B9R1.6 CC(=O)C1=CCCCN1 CHEBI:59534 [0,0,0,0,0,0|1,0,0]=1 28 B9R1.6 CC(=O)C1=NCCCC1 CHEBI:59533 [0,0,0,0,0,0|1,0,2]=3 29 B9R1.6 CC(=O)N1CCCCC1 CHEBI:36591 [0,0,0,0,0,0|3,0,1]=4 30 B9R1.6 CC(=O)c1ccccc1 CHEBI:27632 [0,0,0,0,0,0|2,0,2]=4 31 B10R1.15 COC(=O)C1=CCCNC1 CHEBI:80754 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.7 CC(=O)CCCCC=C CHEBI:87581 [0,0,1,0,0,0|2,0,1]=4 33 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [0,0,1,0,0,0|2,0,1]=4 34 B8R0.7 CC(=O)OCCCC=C CHEBI:87515 [0,0,1,0,0,0|3,0,0]=4 35 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [0,0,1,0,0,0|2,0,1]=4 36 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [0,0,1,0,0,0|3,0,0]=4 37 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [0,0,1,0,0,0|3,0,0]=4 38 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [0,0,1,0,0,0|3,0,0]=4 39 B10R2.320 C1CN2[C@@H](CC2=O)SC1 CHEBI:35993 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.7 C1C(NCS1)C(=O)O CHEBI:64564 [0,0,0,0,1,0|1,0,2]=4 41 B8R1.7 C1CC(=NC1)C(=O)O CHEBI:36761 [0,0,0,0,1,0|1,0,2]=4 42 B8R1.7 C1CC(=NC1)C(=O)[O-] CHEBI:17425 [0,0,0,0,1,0|1,0,2]=4 43 B8R1.7 C1CC(=[NH+]C1)C(=O)[O-] CHEBI:39785 [0,0,0,0,1,0|1,0,2]=4 44 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [0,0,0,0,1,0|1,0,2]=4 45 B8R1.7 C1CC(NC1)C(=O)[O-] CHEBI:32871 [0,0,0,0,1,0|1,0,2]=4 46 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [0,0,0,0,1,0|1,0,2]=4 47 B8R1.7 C1C[C@@H](NC1)C(=O)[O-] CHEBI:32867 [0,0,0,0,1,0|1,0,2]=4 48 B8R1.7 C1C[C@H](NC1)C(=O)N CHEBI:21374 [0,0,0,0,1,0|1,0,2]=4 49 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [0,0,0,0,1,0|1,0,2]=4 50 B8R1.7 C1C[C@H](NC1)C(=O)[O-] CHEBI:32862 [0,0,0,0,1,0|1,0,2]=4 51 B8R1.7 C1[C@@H](NCS1)C(=O)O CHEBI:64562 [0,0,0,0,1,0|1,0,2]=4 52 B8R1.7 C1[C@H](NCS1)C(=O)O CHEBI:45171 [0,0,0,0,1,0|1,0,2]=4 53 B8R1.7 CC(=O)C1=NCCC1 CHEBI:67125 [0,0,0,0,1,0|0,0,2]=3 54 B8R1.7 CC(=O)c1ccc[nH]1 CHEBI:59981 [0,0,0,0,1,0|0,0,2]=3 55 B8R1.7 CC(=O)c1ccco1 CHEBI:59983 [0,0,0,0,1,0|1,0,2]=4 56 B8R1.7 c1cc([nH]c1)C(=O)O CHEBI:36751 [0,0,0,0,1,0|1,0,2]=4 57 B8R1.7 c1cc([nH]c1)C(=O)[O-] CHEBI:27660 [0,0,0,0,1,0|1,0,2]=4 58 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [1,0,1,0,0,0|2,0,0]=4 59 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [1,0,1,0,0,0|2,0,0]=4 60 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,0,1,0,0,0|1,0,1]=4 61 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,0,1,0,0,0|2,0,0]=4 62 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,1,0,0,0|2,0,0]=4 63 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,1,0,0,0|2,0,0]=4 64 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,0,1,0,0,0|2,0,0]=4 65 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,1,0,0,0|1,0,1]=4 66 B7R0.5 CCCC(=O)C(=O)C CHEBI:87583 [1,0,1,0,0,0|1,0,1]=4 67 B7R1.3 C1CC=CC(=O)C1 CHEBI:15977 [2,0,0,0,0,0|2,0,0]=4 68 B7R1.3 C1CCNC(=O)C1 CHEBI:77761 [2,0,0,0,0,0|1,0,1]=4 69 B9R0.2 CCCCC\C=C\C(=O)C CHEBI:133457 [0,1,1,0,0,0|2,0,0]=4 70 B9R1.41 CC(=O)c1cccn1C CHEBI:59982 [0,1,0,0,1,0|0,0,2]=4 71 B9R1.163 CC1(NCCS1)C(=O)N CHEBI:84282 [0,1,0,0,1,0|1,0,1]=4 72 B9R2.7 C1C=CN2[C@H]1CC2=O CHEBI:46765 [0,0,0,1,1,0|2,0,0]=4 73 B9R2.7 C1CS[C@H]2N1C(=O)C2 CHEBI:35991 [0,0,0,1,1,0|1,0,1]=4 74 B7R1.1 c1cc([nH]c1)C=O CHEBI:59978 [1,0,0,0,1,0|0,0,2]=4 75 B7R1.1 c1cscc1C=O CHEBI:87611 [1,0,0,0,1,0|0,0,2]=4 76 B7R1.18 C1CNC1C(=O)O CHEBI:38108 [0,0,0,0,2,0|1,0,1]=4 77 B7R1.18 C1CN[C@@H]1C(=O)O CHEBI:6198 [0,0,0,0,2,0|1,0,1]=4 78 B7R1.18 C1CN[C@H]1C(=O)O CHEBI:38109 [0,0,0,0,2,0|1,0,1]=4