0 B10R1.18 CC(=O)OC1=CC=CC=C1 YMDB00838 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.18 O=C(O)CC1=CC=CC=C1 YMDB00891 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.8 NCCC1=CC=CC=C1 YMDB01558 [1,0,0,0,0,0|1,0,1]=3 3 B9R1.8 O=CCC1=CC=CC=C1 YMDB00116 [1,0,0,0,0,0|0,0,0]=1 4 B9R1.8 OCCC1=CC=CC=C1 YMDB01072 [1,0,0,0,0,0|0,0,1]=2 5 B11R1.20 O=C(O)CC1=CC=C(O)C=C1 YMDB01486 [0,1,0,0,0,0|0,0,0]=1 6 B9R1.6 CC(=O)C1=CC=CC=C1 YMDB01629 [0,0,0,0,1,0|1,0,0]=2 7 B9R1.6 NC(=O)C1=CC=CN=C1 YMDB00274 [0,0,0,0,1,0|2,0,0]=3 8 B9R1.6 NC(=O)C1=NC=CN=C1 YMDB00976 [0,0,0,0,1,0|3,0,0]=4 9 B9R1.6 O=C(O)C1=CC=CC=C1 YMDB02301 [0,0,0,0,1,0|0,0,0]=1 10 B9R1.6 O=C(O)C1=CN=CC=C1 YMDB00224 [0,0,0,0,1,0|1,0,0]=2 11 B9R1.13 CC(=O)CC1=CC=CO1 YMDB01695 [0,0,0,0,1,0|2,0,0]=3 12 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 YMDB01324 [0,0,0,0,0,1|0,0,1]=2 13 B8R1.2 O=CC1=CC=CC=C1 YMDB01326 [2,0,0,0,0,0|0,0,0]=2 14 B8R1.2 OCC1=CC=CC=C1 YMDB01426 [2,0,0,0,0,0|0,0,0]=2 15 B10R0.96 O=C(O)\C=C/C(=O)CC(=O)O YMDB00333 [0,1,1,0,0,0|2,0,0]=4 16 B10R1.1 NCCC1=CC=C(O)C=C1 YMDB01797 [1,1,0,0,0,0|1,0,1]=4 17 B10R1.1 OCCC1=CC=C(O)C=C1 YMDB01798 [1,1,0,0,0,0|0,0,1]=3 18 B10R1.4 OCCC1=CC=CC=C1O YMDB02314 [1,1,0,0,0,0|0,0,1]=3 19 B10R1.15 N#CC(O)C1=CC=CC=C1 YMDB01642 [1,1,0,0,0,0|1,0,1]=4 20 B10R1.17 O=C\C=C\C1=CC=CC=C1 YMDB01654 [1,1,0,0,0,0|0,0,1]=3 21 B10R1.13 CC(=O)C1=CC=C(C)C=C1 YMDB01619 [0,1,0,0,1,0|1,0,0]=3 22 B10R1.13 CC(O)C1=CC=C(O)C=C1 YMDB01404 [0,1,0,0,1,0|1,0,1]=4 23 B10R1.13 NC1=CC=C(C(=O)O)C=C1 YMDB00493 [0,1,0,0,1,0|0,0,0]=2 24 B10R1.13 O=C(O)C1=CC=C(O)C=C1 YMDB00495 [0,1,0,0,1,0|0,0,0]=2 25 B10R1.13 O=[N+]([O-])C1=CC=C(O)C=C1 YMDB00316 [0,1,0,0,1,0|1,0,1]=4 26 B10R1.61 NC1=CC=CC=C1C(=O)O YMDB00278 [0,1,0,0,1,0|0,0,0]=2 27 B10R1.61 O=C(O)C1=CC=CC=C1O YMDB01322 [0,1,0,0,1,0|0,0,0]=2 28 B10R1.113 C[N+]1=CC=CC(C(N)=O)=C1 YMDB00348 [0,1,0,0,1,0|2,0,0]=4 29 B10R1.54 O=C(O)\C=C1/C=CC(=O)O1 YMDB00159 [0,1,0,0,1,0|1,0,1]=4 30 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 YMDB00498 [0,1,0,0,0,1|0,0,1]=3 31 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 YMDB01744 [0,1,0,0,0,1|0,0,1]=3 32 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O YMDB00304 [0,1,0,0,0,1|0,0,0]=2 33 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O YMDB00995 [0,1,0,0,0,1|0,0,0]=2 34 B12R1.43 O=C(O)C(=O)CC1=CC=CC=C1 YMDB00786 [0,1,0,0,0,1|0,0,0]=2 35 B12R1.107 CC(=O)OC(C)C1=CC=CC=C1 YMDB01472 [0,1,0,0,0,1|1,0,0]=3 36 B12R1.107 CC(CC(=O)[O-])C1=CC=CC=C1 YMDB01773 [0,1,0,0,0,1|0,0,1]=3 37 B12R1.253 CC(O)(C(=O)O)C1=CC=CC=C1 YMDB01774 [0,2,0,0,0,0|0,0,0]=2 38 B12R1.478 O=C(O)C(CO)C1=CC=CC=C1 YMDB02309 [0,2,0,0,0,0|0,0,0]=2 39 B10R2.7 C1=CC=C2SC=NC2=C1 YMDB01432 [1,0,0,1,0,0|1,1,0]=4 40 B8R1.7 CC(=O)C1=CC=CS1 YMDB01431 [0,0,0,0,2,0|2,0,0]=4 41 B12R1.252 CC(=O)OCCC1=CC=CC=C1 YMDB00574 [0,0,0,0,0,2|1,0,0]=3