0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|0,1,1]=2 1 B5R0.1 CC(C)CC=O YMDB00499 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.1 CC(C)CCO YMDB00570 [0,0,0,0,0,0|0,0,4]=4 3 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,0]=2 5 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|0,0,1]=2 7 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|0,0,3]=4 8 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|0,0,2]=3 16 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|1,0,2]=4 17 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,0,0,0,0|2,0,1]=4 23 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|2,0,0]=3 24 B6R1.2 CC1=CSC=N1 YMDB01620 [0,0,0,1,0,0|1,1,1]=4 25 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 26 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,1]=3 27 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,1]=4 28 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,1]=4 29 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,0]=3 30 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,2]=4 31 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 32 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 33 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|2,0,0]=4 34 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,1]=3 35 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,0]=3 37 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|1,0,0]=3 38 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,1]=3 40 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,2]=4 45 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,2]=4 46 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,2,0,0,0,0|0,0,2]=4 47 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,2,0,0,0,0|1,0,1]=4 48 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,2,0,0,0,0|1,0,1]=4 49 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|0,0,1]=3 50 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|0,0,2]=4 51 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|0,0,2]=4 52 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|0,0,2]=4 53 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,2,0,0,0,0|1,0,1]=4 54 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|0,0,2]=4 55 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|0,0,2]=4 56 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,2,0,0,0,0|2,0,0]=4 57 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|0,1,1]=4 58 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,1,0,0|2,0,0]=4 59 B7R1.1 CSC1=CSC=C1 YMDB01449 [0,1,0,1,0,0|0,1,1]=4 60 B7R1.1 OCC1=CC=CS1 YMDB01447 [0,1,0,1,0,0|2,0,0]=4 61 B7R1.1 SCC1=CC=CO1 YMDB01433 [0,1,0,1,0,0|2,0,0]=4 62 B7R1.3 CC1=NC=CC=C1 YMDB01458 [0,1,0,1,0,0|1,0,1]=4 63 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|1,0,1]=4 64 B7R1.4 CC1=C(S)C=CS1 YMDB01502 [0,1,0,1,0,0|1,1,0]=4