0 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,0,0,0|0,0,0]=0 1 B5R1.1 C1CSCN1 YMDB01400 [1,0,0,0,0,0|1,1,1]=4 2 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,0,0,0|0,0,3]=4 3 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,0,0,0|1,0,2]=4 4 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,0,0,0|2,0,0]=3 5 B5R0.1 CC(C)=CCS YMDB01604 [0,0,1,0,0,0|3,0,0]=4 6 B5R0.1 CCCC(=O)O YMDB01392 [0,0,1,0,0,0|0,0,0]=1 7 B5R0.1 CCCC([O-])=S YMDB01781 [0,0,1,0,0,0|0,1,1]=3 8 B5R0.1 CCOC(C)=O YMDB00569 [0,0,1,0,0,0|0,0,0]=1 9 B5R0.1 NCCC(=O)O YMDB00195 [0,0,1,0,0,0|1,0,0]=2 10 B5R0.2 CCCCCO YMDB01470 [0,0,1,0,0,0|1,0,1]=3 11 B5R0.2 CSCCC=O YMDB01466 [0,0,1,0,0,0|2,0,0]=3 12 B5R0.2 CSCCCO YMDB01427 [0,0,1,0,0,0|2,0,0]=3 13 B5R0.2 NCCCC=O YMDB00587 [0,0,1,0,0,0|1,0,0]=2 14 B5R0.2 NCCCCN YMDB00132 [0,0,1,0,0,0|2,0,1]=4 15 B5R0.3 O=C(CO)CO YMDB00018 [0,0,1,0,0,0|3,0,0]=4 16 B7R1.3 OC1CCCCC1 YMDB01398 [0,0,0,0,0,1|1,0,2]=4 17 B4R0.1 CC(=O)C=O YMDB00170 [1,0,1,0,0,0|1,0,1]=4 18 B4R0.1 CC(=O)CN YMDB00892 [1,0,1,0,0,0|1,0,0]=3 19 B4R0.1 CCC(=O)O YMDB00857 [1,0,1,0,0,0|0,0,0]=2 20 B4R0.1 NCC(=O)O YMDB00016 [1,0,1,0,0,0|1,0,0]=3 21 B4R0.1 O=C(O)CO YMDB00807 [1,0,1,0,0,0|1,0,0]=3 22 B4R0.1 O=CC(=O)O YMDB00033 [1,0,1,0,0,0|1,0,1]=4 23 B4R0.2 C=COCC YMDB01335 [1,0,1,0,0,0|0,0,1]=3 24 B4R0.2 CCCCO YMDB01386 [1,0,1,0,0,0|0,0,1]=3 25 B4R0.2 CCOC=O YMDB01684 [1,0,1,0,0,0|0,0,0]=2 26 B4R0.2 CCSCC YMDB01672 [1,0,1,0,0,0|0,1,1]=4 27 B4R0.2 CSCCO YMDB01590 [1,0,1,0,0,0|1,0,1]=4 28 B4R0.2 NCCC=O YMDB00048 [1,0,1,0,0,0|1,0,0]=3 29 B4R0.2 NCCCN YMDB00042 [1,0,1,0,0,0|2,0,0]=4 30 B4R0.2 OCCCO YMDB02312 [1,0,1,0,0,0|0,0,1]=3 31 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,1,0,0,0|0,0,0]=2 32 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,1,0,0,0|0,0,0]=2 33 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,1,0,0,0|0,0,0]=2 34 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,1,0,0,0|0,0,0]=2 35 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,1,1,0,0,0|1,0,1]=4 36 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,1,0,0,0|1,0,0]=3 37 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,1,0,0,0|0,0,1]=3 38 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,1,0,0,0|1,0,0]=3 39 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,1,0,0,0|0,0,0]=2 40 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,1,0,0,0|0,0,0]=2 41 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,1,0,0,0|0,0,0]=2 42 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,1,0,0,0|1,0,0]=3 43 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,1,0,0,0|1,0,1]=4 44 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,1,0,0,0|1,0,0]=3 45 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,1,0,0,0|1,0,0]=3 46 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,1,0,0,0|1,0,0]=3 47 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,1,0,0,0|1,0,0]=3 48 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,1,0,0,0|1,0,0]=3 49 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,1,0,0,0|1,0,0]=3 50 B6R0.4 CCCCC(=O)O YMDB01484 [0,1,1,0,0,0|0,0,0]=2 51 B6R0.4 CCCCC(C)O YMDB01793 [0,1,1,0,0,0|1,0,1]=4 52 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,1,0,0,0|0,0,0]=2 53 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,1,0,0,0|0,0,0]=2 54 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,1,0,0,0|0,0,1]=3 55 B6R0.5 CCOP(=O)(O)O YMDB02306 [0,1,1,0,0,0|2,0,0]=4 56 B6R0.5 NCCS(=O)(=O)O YMDB00772 [0,1,1,0,0,0|2,0,0]=4 57 B6R0.6 CCCCCC=O YMDB01759 [0,1,1,0,0,0|1,0,0]=3 58 B6R0.6 CCCCCCO YMDB01473 [0,1,1,0,0,0|1,0,1]=4 59 B6R0.6 CCC\C=C/C=O YMDB01655 [0,1,1,0,0,0|1,0,0]=3 60 B6R0.6 CCC\C=C\CO YMDB01676 [0,1,1,0,0,0|1,0,1]=4 61 B6R0.6 CCOCCCO YMDB01423 [0,1,1,0,0,0|1,0,1]=4 62 B6R0.6 CC\C=C/CCO YMDB01420 [0,1,1,0,0,0|1,0,1]=4 63 B6R0.6 CC\C=C\CCO YMDB01421 [0,1,1,0,0,0|1,0,1]=4 64 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,2,0,0,0,0|0,0,0]=2 65 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,2,0,0,0,0|1,0,0]=3 66 B8R1.7 CC(=O)C1=NCCS1 YMDB01448 [0,2,0,0,0,0|1,1,0]=4 67 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,2,0,0,0,0|1,0,1]=4 68 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,2,0,0,0,0|1,0,1]=4 69 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,2,0,0,0,0|1,0,1]=4