0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|0,1,0]=1 1 B5R0.1 CC(C)CC=O YMDB00499 [0,0,0,0,0,0|0,0,4]=4 2 B5R0.1 CC(C)CCO YMDB00570 [0,0,0,0,0,0|0,0,2]=2 3 B5R0.1 CCCC(=O)O YMDB01392 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CCCC([O-])=S YMDB01781 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 NCCC(=O)O YMDB00195 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|0,0,2]=3 10 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|0,0,1]=2 11 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,2]=3 22 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|0,0,2]=3 28 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|0,0,3]=4 31 B6R0.2 CC(C)SC(C)C YMDB01478 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.4 CC(C)CCCO YMDB01348 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.5 C[N+](C)(C)CCO YMDB00227 [0,1,0,0,0,0|1,0,1]=3 44 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.2 CC1=CSC=N1 YMDB01620 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|3,0,0]=4 47 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|0,0,2]=4 48 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,2]=4 49 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,2]=4 50 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,1]=3 51 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|2,0,0]=4 52 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,1]=4 53 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|1,0,1]=4 55 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,0]=3 56 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,1]=3 57 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,1]=4 58 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,2]=4 60 B5R0.3 CCC(C)CO YMDB00567 [1,1,0,0,0,0|0,0,1]=3 61 B5R0.3 CCC(O)CO YMDB02307 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.3 O=C(CO)CO YMDB00018 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.3 OCC(O)CO YMDB00283 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|1,0,0]=3 66 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,0]=3 67 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,1]=3 68 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|0,0,1]=3 69 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|0,0,2]=4 76 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|0,0,2]=4 77 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,2,0,0,0,0|1,0,1]=4 78 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.4 CC(C)CCCCO YMDB01409 [0,2,0,0,0,0|0,0,2]=4 81 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|1,0,1]=4