0 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,0,0,0|0,1,0]=1 1 B6R1.2 CC1=CSC=N1 YMDB01620 [0,0,0,0,0,0|2,0,0]=2 2 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,0,0,0|1,0,3]=4 3 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,0,0,0|0,1,0]=2 4 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,0,0,0|0,0,0]=1 5 B7R1.1 CCC1=NC=CS1 YMDB01505 [0,1,0,0,0,0|1,1,0]=3 6 B7R1.1 CSC1=CSC=C1 YMDB01449 [0,1,0,0,0,0|2,0,0]=3 7 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,0,0,0|0,0,1]=2 8 B7R1.1 OCC1=CC=CS1 YMDB01447 [0,1,0,0,0,0|0,1,0]=2 9 B7R1.1 SCC1=CC=CO1 YMDB01433 [0,1,0,0,0,0|0,0,0]=1 10 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,0,0,0|0,0,0]=1 11 B7R1.4 CC1=C(S)C=CS1 YMDB01502 [0,1,0,0,0,0|0,1,0]=2 12 B5R0.1 CC(C)=CCS YMDB01604 [0,0,1,0,0,0|2,0,1]=4 13 B5R0.1 CCOC(C)=O YMDB00569 [0,0,1,0,0,0|1,0,2]=4 14 B7R1.3 CC1=NC=CC=C1 YMDB01458 [0,0,0,0,0,1|1,0,0]=2 15 B4R0.1 CC(=O)C=O YMDB00170 [1,0,1,0,0,0|1,0,1]=4 16 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,1,0,0,0|1,0,1]=4 17 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,1,0,0,0|1,0,1]=4 18 B4R0.1 O=CC(=O)O YMDB00033 [1,0,1,0,0,0|2,0,0]=4 19 B4R0.2 C=COCC YMDB01335 [1,0,1,0,0,0|0,0,1]=3 20 B4R0.2 CCOC=O YMDB01684 [1,0,1,0,0,0|1,0,1]=4 21 B6R0.6 CCC\C=C/C=O YMDB01655 [0,1,1,0,0,0|0,0,2]=4 22 B6R0.6 CCC\C=C\CO YMDB01676 [0,1,1,0,0,0|0,0,2]=4 23 B6R0.6 CC\C=C/CCO YMDB01420 [0,1,1,0,0,0|0,0,2]=4 24 B6R0.6 CC\C=C\CCO YMDB01421 [0,1,1,0,0,0|0,0,2]=4 25 B6R0.6 C\C=C\C=C\CO YMDB01707 [0,1,1,0,0,0|0,0,0]=2 26 B8R1.2 O=CC1=CC=CC=C1 YMDB01326 [0,1,0,0,0,1|1,0,1]=4 27 B8R1.2 OCC1=CC=CC=C1 YMDB01426 [0,1,0,0,0,1|1,0,0]=3 28 B8R1.3 CC1=CN=C(C)C=N1 YMDB01598 [0,1,0,0,0,1|1,0,0]=3 29 B8R1.3 O=C1C=CC(=O)C=C1 YMDB00155 [0,1,0,0,0,1|2,0,0]=4 30 B8R1.4 CC1=CC=CC(O)=C1 YMDB01730 [0,1,0,0,0,1|1,0,0]=3 31 B8R1.4 CC1=CN=CC(C)=N1 YMDB01600 [0,1,0,0,0,1|1,0,0]=3 32 B8R1.4 NC1=CC=NC(=O)N1 YMDB00651 [0,1,0,0,0,1|2,0,0]=4 33 B8R1.4 O=C1C=CNC(=O)N1 YMDB00098 [0,1,0,0,0,1|2,0,0]=4 34 B8R1.5 CC1=CC=CC=C1O YMDB01457 [0,1,0,0,0,1|1,0,0]=3 35 B8R1.1 CC1=CC=C(C=O)O1 YMDB01435 [0,2,0,0,0,0|0,0,0]=2 36 B8R1.1 CC1=CC=C(C=O)S1 YMDB01445 [0,2,0,0,0,0|0,1,0]=3 37 B8R1.1 CC1=CC=C(CS)O1 YMDB01503 [0,2,0,0,0,0|0,0,0]=2 38 B8R1.1 CCC1=CN=C(C)S1 YMDB01509 [0,2,0,0,0,0|1,1,0]=4 39 B8R1.7 CC(=O)C1=CC=CS1 YMDB01431 [0,2,0,0,0,0|0,1,0]=3 40 B8R1.7 CC(=O)C1=NC=CS1 YMDB01581 [0,2,0,0,0,0|1,1,0]=4 41 B8R1.8 NCCC1=CNC=N1 YMDB01556 [0,2,0,0,0,0|2,0,0]=4 42 B8R1.8 SCCC1=CC=CO1 YMDB01460 [0,2,0,0,0,0|0,0,0]=2 43 B8R1.11 CCC1=C(C)N=CO1 YMDB01498 [0,2,0,0,0,0|1,0,0]=3 44 B8R1.11 CSC1=C(C)OC=C1 YMDB01452 [0,2,0,0,0,0|0,0,0]=2 45 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,2,0,0,0,0|1,0,1]=4