0 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|1,0,2]=4 5 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|0,0,1]=2 7 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,0,0|1,0,2]=4 8 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|3,0,0]=4 9 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,1,0|2,0,0]=3 10 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,1,0|1,0,0]=2 11 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,1,0|1,0,1]=3 12 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,1,0|1,0,2]=4 13 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,1,0|2,0,1]=4 14 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,1,0|2,0,1]=4 15 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,1,0|2,0,1]=4 16 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,1,0|2,0,1]=4 17 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,1|0,0,2]=3 18 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,1|0,0,2]=3 19 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,0]=3 20 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,1]=4 21 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|0,0,2]=4 22 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,1]=4 23 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|1,0,1]=4 24 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,1]=4 25 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,1]=4 26 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|2,0,0]=4 27 B4R0.2 C=COCC YMDB01335 [2,0,0,0,0,0|0,0,1]=3 28 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|0,0,1]=3 29 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|1,0,1]=4 30 B6R0.1 CCOC(=O)CC YMDB01331 [1,1,0,0,0,0|0,0,1]=3 31 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,1,0,0,0,0|1,0,1]=4 32 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|0,0,1]=3 33 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,1|0,0,2]=4 34 B6R1.2 CC1=CC=CS1 YMDB01462 [1,0,0,1,0,0|0,1,1]=4 35 B6R1.2 CC1=CSC=N1 YMDB01620 [1,0,0,1,0,0|1,1,0]=4 36 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|0,0,1]=3 37 B8R1.3 CC1=CN=C(C)C=N1 YMDB01598 [0,0,0,1,0,1|2,0,0]=4 38 B8R1.1 CC1=CC=C(C=O)O1 YMDB01435 [0,1,0,1,0,0|0,0,1]=3 39 B8R1.1 CC1=CC=C(C=O)S1 YMDB01445 [0,1,0,1,0,0|0,1,1]=4 40 B8R1.1 CC1=CC=C(CS)O1 YMDB01503 [0,1,0,1,0,0|1,0,0]=3 41 B8R1.1 CCC1=CN=C(C)S1 YMDB01509 [0,1,0,1,0,0|1,1,0]=4 42 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|0,0,2]=4 43 B8R1.4 CC1=CN=CC(C)=N1 YMDB01600 [0,1,0,1,0,0|2,0,0]=4 44 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,1,0,1,0,0|1,0,1]=4 45 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,2|1,0,1]=4 46 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,2|0,0,2]=4