0 B8R0.3 CCOC(=O)C(C)C#N CHEBI:51925 [1,0,0,0,0,0|1,0,1]=3 1 B8R0.14 CC(C)(C)C(=O)CSC CHEBI:38563 [1,0,0,0,0,0|3,0,0]=4 2 B7R0.5 CCOC(=O)C(C)C CHEBI:87303 [2,0,0,0,0,0|0,0,0]=2 3 B7R0.5 CCOC(=O)C(C)O CHEBI:78321 [2,0,0,0,0,0|0,0,0]=2 4 B7R0.5 CCOC(=O)[C@@H](C)O CHEBI:78323 [2,0,0,0,0,0|0,0,0]=2 5 B7R0.5 CCOC(=O)[C@H](C)O CHEBI:78322 [2,0,0,0,0,0|0,0,0]=2 6 B7R0.7 CCOC(=O)\C=C/C CHEBI:87334 [2,0,0,0,0,0|0,0,2]=4 7 B7R0.7 CCOP(=O)OCC CHEBI:41962 [2,0,0,0,0,0|2,0,0]=4 8 B7R0.10 C(C(C(=O)CO)O)O CHEBI:23958 [2,0,0,0,0,0|2,0,0]=4 9 B7R0.10 C([C@@H](C(=O)CO)O)O CHEBI:27913 [2,0,0,0,0,0|2,0,0]=4 10 B7R0.10 C([C@H](C(=O)CO)O)O CHEBI:16023 [2,0,0,0,0,0|2,0,0]=4 11 B7R0.10 CCC(C(=O)CC)O CHEBI:18351 [2,0,0,0,0,0|0,0,0]=2 12 B7R0.10 COC(=O)[C@H](CS)N CHEBI:41531 [2,0,0,0,0,0|2,0,0]=4 13 B7R0.10 CSC(=O)[C@@H](CO)O CHEBI:17163 [2,0,0,0,0,0|1,1,0]=4 14 B7R0.11 CCCC(C)(C)CC CHEBI:132182 [2,0,0,0,0,0|1,0,1]=4 15 B7R0.13 CC(CO)(C(=O)O)N CHEBI:134206 [2,0,0,0,0,0|2,0,0]=4 16 B7R0.13 CC(CO)(C(=O)O)O CHEBI:36532 [2,0,0,0,0,0|1,0,0]=3 17 B7R0.13 CC(CO)(C(=O)[O-])O CHEBI:19315 [2,0,0,0,0,0|1,0,1]=4 18 B7R0.13 CCC(C(=O)O)(N)O CHEBI:74821 [2,0,0,0,0,0|1,0,0]=3 19 B7R0.13 CCC(C)(C(=O)O)O CHEBI:68454 [2,0,0,0,0,0|0,0,0]=2 20 B7R0.13 CCC(C)(C)C(=O)O CHEBI:38649 [2,0,0,0,0,0|1,0,0]=3 21 B7R0.13 C[C@@](CO)(C(=O)O)N CHEBI:134205 [2,0,0,0,0,0|2,0,0]=4 22 B7R0.13 C[C@](CO)(C(=O)O)N CHEBI:74819 [2,0,0,0,0,0|2,0,0]=4 23 B9R0.32 CCC(C)(C(=O)C(=O)O)O CHEBI:28710 [1,1,0,0,0,0|1,0,1]=4 24 B9R0.32 CCC(C)(C(=O)C(=O)[O-])O CHEBI:53338 [1,1,0,0,0,0|1,0,1]=4 25 B9R0.32 CC[C@@](C)(C(=O)C(=O)O)O CHEBI:53335 [1,1,0,0,0,0|1,0,1]=4 26 B9R0.32 CC[C@@](C)(C(=O)C(=O)[O-])O CHEBI:27765 [1,1,0,0,0,0|1,0,1]=4 27 B9R0.32 CC[C@](C)(C(=O)C(=O)O)O CHEBI:34008 [1,1,0,0,0,0|1,0,1]=4 28 B9R0.32 CC[C@](C)(C(=O)C(=O)[O-])O CHEBI:49257 [1,1,0,0,0,0|1,0,1]=4 29 B11R0.10 CCOC(=O)CC(C)(C)C(C)C CHEBI:87320 [0,1,0,0,0,1|1,0,0]=3 30 B9R1.5 C1CCNC(=O)C(C1)N CHEBI:19471 [1,0,0,1,0,0|2,0,0]=4 31 B9R1.5 C1CCNC(=O)[C@@H](C1)N CHEBI:29090 [1,0,0,1,0,0|2,0,0]=4 32 B9R1.5 C1CCNC(=O)[C@@H](C1)[NH3+] CHEBI:58609 [1,0,0,1,0,0|2,0,0]=4 33 B9R1.5 C1CCNC(=O)[C@H](C1)N CHEBI:17342 [1,0,0,1,0,0|2,0,0]=4 34 B9R1.5 C1CCNC(=O)[C@H](C1)[NH3+] CHEBI:58113 [1,0,0,1,0,0|2,0,0]=4 35 B9R1.5 C1CCOC(=O)C(C1)O CHEBI:31046 [1,0,0,1,0,0|0,0,0]=2 36 B9R1.5 CC1CCCCOC1=O CHEBI:663 [1,0,0,1,0,0|0,0,0]=2 37 B9R1.11 CCC(C)C1OCCO1 CHEBI:131333 [1,0,0,1,0,0|0,0,2]=4 38 B9R1.138 C[C@@]1(C(=O)[C@H](CO1)O)O CHEBI:71316 [1,0,0,1,0,0|2,0,0]=4 39 B11R1.838 CCOC(=O)C1(CC1)CC=C CHEBI:87524 [0,1,0,1,0,0|1,0,1]=4 40 B11R2.204 CC1(C2CCC(C2)C1=O)C CHEBI:132827 [0,0,0,2,0,0|2,0,0]=4 41 B9R0.34 CCCC(=O)OC(C)CC CHEBI:87318 [1,0,0,0,0,1|1,0,0]=3