0 B4R0.2 C=COCC YMDB01335 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.2 CCCCO YMDB01386 [0,0,0,0,0,0|0,0,0]=0 2 B4R0.2 CCOC=O YMDB01684 [0,0,0,0,0,0|1,0,2]=3 3 B4R0.2 CCSCC YMDB01672 [0,0,0,0,0,0|2,0,0]=2 4 B4R0.2 CSCCO YMDB01590 [0,0,0,0,0,0|1,0,0]=1 5 B4R0.2 CSCSC YMDB01436 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.2 CSSSC YMDB01438 [0,0,0,0,0,0|4,0,0]=4 7 B4R0.2 NCCC=O YMDB00048 [0,0,0,0,0,0|1,0,2]=3 8 B4R0.2 NCCCN YMDB00042 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.2 OCCCO YMDB02312 [0,0,0,0,0,0|1,0,0]=1 10 B3R0.1 C#CCO YMDB01377 [1,0,0,0,0,0|0,0,2]=3 11 B3R0.1 CCC=O YMDB00911 [1,0,0,0,0,0|0,0,2]=3 12 B3R0.1 CCCO YMDB01395 [1,0,0,0,0,0|0,0,0]=1 13 B3R0.1 NCC=O YMDB00771 [1,0,0,0,0,0|1,0,2]=4 14 B3R0.1 NCCO YMDB00009 [1,0,0,0,0,0|1,0,0]=2 15 B3R0.1 O=CCO YMDB00343 [1,0,0,0,0,0|1,0,1]=3 16 B3R0.1 OCCO YMDB01564 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.1 CC(C)=CCS YMDB01604 [0,1,0,0,0,0|0,1,2]=4 18 B5R0.1 CC(C)CC=O YMDB00499 [0,1,0,0,0,0|0,0,2]=3 19 B5R0.1 CC(C)CCO YMDB00570 [0,1,0,0,0,0|0,0,0]=1 20 B5R0.1 CCCC(=O)O YMDB01392 [0,1,0,0,0,0|0,0,1]=2 21 B5R0.1 CCCC([O-])=S YMDB01781 [0,1,0,0,0,0|0,0,2]=3 22 B5R0.1 CCOC(C)=O YMDB00569 [0,1,0,0,0,0|1,0,2]=4 23 B5R0.1 NCCC(=O)O YMDB00195 [0,1,0,0,0,0|1,0,1]=3 24 B5R0.2 CCCCCO YMDB01470 [0,1,0,0,0,0|0,0,0]=1 25 B5R0.2 CCSSCC YMDB01671 [0,1,0,0,0,0|2,0,0]=3 26 B5R0.2 CSCCC=O YMDB01466 [0,1,0,0,0,0|0,0,2]=3 27 B5R0.2 CSCCCO YMDB01427 [0,1,0,0,0,0|0,0,0]=1 28 B5R0.2 NCCCC=O YMDB00587 [0,1,0,0,0,0|0,0,2]=3 29 B5R0.2 NCCCCN YMDB00132 [0,1,0,0,0,0|1,0,0]=2 30 B5R0.3 CCC(C)C=O YMDB00485 [0,1,0,0,0,0|0,0,2]=3 31 B5R0.3 CCC(C)CO YMDB00567 [0,1,0,0,0,0|0,0,0]=1 32 B5R0.3 CCC(O)CO YMDB02307 [0,1,0,0,0,0|0,0,0]=1 33 B5R0.3 O=C(CO)CO YMDB00018 [0,1,0,0,0,0|1,0,1]=3 34 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,1,0,0,0,0|1,0,1]=3 35 B5R0.3 OCC(O)CO YMDB00283 [0,1,0,0,0,0|1,0,0]=2 36 B5R1.1 C1CSCN1 YMDB01400 [0,0,0,1,0,0|1,1,0]=3 37 B2R0.1 CC=O YMDB00022 [2,0,0,0,0,0|0,0,2]=4 38 B2R0.1 CCO YMDB00883 [2,0,0,0,0,0|0,0,0]=2 39 B2R0.1 CCS YMDB01683 [2,0,0,0,0,0|0,1,0]=3 40 B2R0.1 CSC YMDB01674 [2,0,0,0,0,0|1,0,0]=3 41 B2R0.1 O=CO YMDB00385 [2,0,0,0,0,0|1,0,1]=4 42 B4R0.1 CC(=O)CN YMDB00892 [1,1,0,0,0,0|1,0,1]=4 43 B4R0.1 CC(C)C=O YMDB00482 [1,1,0,0,0,0|0,0,2]=4 44 B4R0.1 CC(C)CO YMDB00573 [1,1,0,0,0,0|0,0,0]=2 45 B4R0.1 CC(O)CO YMDB01405 [1,1,0,0,0,0|0,0,0]=2 46 B4R0.1 CCC(=O)O YMDB00857 [1,1,0,0,0,0|0,0,1]=3 47 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,1,0,0,0,0|0,0,2]=4 48 B4R0.1 C[C@H](O)C=O YMDB00167 [1,1,0,0,0,0|0,0,2]=4 49 B4R0.1 NCC(=O)O YMDB00016 [1,1,0,0,0,0|1,0,1]=4 50 B4R0.1 O=C(O)CO YMDB00807 [1,1,0,0,0,0|1,0,1]=4 51 B6R0.1 CCC(C)CCO YMDB01428 [0,2,0,0,0,0|0,0,0]=2 52 B6R0.1 CCCC(=O)OC YMDB01743 [0,2,0,0,0,0|0,0,1]=3 53 B6R0.1 CCOC(=O)CC YMDB01331 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,2,0,0,0,0|0,0,1]=3 55 B6R0.2 CC(C)SC(C)C YMDB01478 [0,2,0,0,0,0|2,0,0]=4 56 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,2,0,0,0,0|0,0,1]=3 57 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,2,0,0,0,0|1,0,1]=4 58 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,2,0,0,0,0|0,0,2]=4 59 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,2,0,0,0,0|0,0,1]=3 60 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,2,0,0,0,0|0,0,1]=3 61 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,2,0,0,0,0|0,0,1]=3 62 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,2,0,0,0,0|1,0,1]=4 65 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.4 CC(C)CCCO YMDB01348 [0,2,0,0,0,0|0,0,0]=2 70 B6R0.4 CCCCC(=O)O YMDB01484 [0,2,0,0,0,0|0,0,0]=2 71 B6R0.4 CCCCC(C)O YMDB01793 [0,2,0,0,0,0|0,0,0]=2 72 B6R0.4 CCCOC(C)=O YMDB01390 [0,2,0,0,0,0|0,0,2]=4 73 B6R0.4 NCCCC(=O)O YMDB00335 [0,2,0,0,0,0|0,0,1]=3 74 B6R0.4 O=CCCC(=O)O YMDB00236 [0,2,0,0,0,0|0,0,2]=4 75 B6R0.5 CCOP(=O)(O)O YMDB02306 [0,2,0,0,0,0|2,0,0]=4 76 B6R0.5 C[N+](C)(C)CCO YMDB00227 [0,2,0,0,0,0|1,0,0]=3 77 B6R0.5 NCCS(=O)(=O)O YMDB00772 [0,2,0,0,0,0|2,0,0]=4 78 B6R0.6 CCCCCC=O YMDB01759 [0,2,0,0,0,0|0,0,1]=3 79 B6R0.6 CCCCCCO YMDB01473 [0,2,0,0,0,0|0,0,0]=2 80 B6R0.6 CCC\C=C/C=O YMDB01655 [0,2,0,0,0,0|0,0,2]=4 81 B6R0.6 CCC\C=C\CO YMDB01676 [0,2,0,0,0,0|0,0,0]=2 82 B6R0.6 CCOCCCO YMDB01423 [0,2,0,0,0,0|0,0,0]=2 83 B6R0.6 CC\C=C/CCO YMDB01420 [0,2,0,0,0,0|0,0,0]=2 84 B6R0.6 CC\C=C\CCO YMDB01421 [0,2,0,0,0,0|0,0,0]=2 85 B6R0.6 C\C=C\C=C\CO YMDB01707 [0,2,0,0,0,0|0,0,2]=4 86 B6R0.6 NCCCCCN YMDB02303 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.8 CC(N)(CO)CO YMDB01327 [0,2,0,0,0,0|1,0,0]=3 88 B6R1.2 O=C1CCCO1 YMDB01418 [0,1,0,1,0,0|0,0,1]=3 89 B6R1.1 C1CCNCC1 YMDB01338 [0,1,0,1,0,0|1,0,0]=3