0 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|0,1,1]=2 1 B5R0.3 O=CC(O)CO T4918 [0,0,0,0,0,0|2,1,1]=4 2 B5R0.3 OCC(O)CO T4776 [0,0,0,0,0,0|2,1,0]=3 3 B5R0.3 OCC(S)CS T0781 [0,0,0,0,0,0|2,0,0]=2 4 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|1,1,0]=3 5 B4R0.1 C\N=[N+](\C)[O-] T13565 [1,0,0,0,0,0|2,1,0]=4 6 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,1,1]=4 8 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|1,1,1]=4 9 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|1,1,1]=4 10 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|1,1,1]=4 11 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|1,1,1]=4 12 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|1,1,1]=4 13 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|2,0,1]=4 15 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,1,0]=4 16 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 17 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 18 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|1,0,0]=3 19 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|1,1,0]=4 20 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4 21 B5R0.1 CC(C)\C=N\O T4930 [1,1,0,0,0,0|0,1,1]=4 22 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,1,0]=3 23 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,1,0]=3 24 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|1,0,0]=3 25 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|1,1,0]=4 26 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|0,1,1]=4 27 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,2,0,0,0,0|1,0,1]=4 28 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|1,1,0]=4 29 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|1,1,0]=4 30 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|1,0,0]=3 31 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|1,0,0]=3 32 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|0,1,1]=4 33 B7R0.18 NC(CO)(CO)CO T0961 [0,2,0,0,0,0|1,1,0]=4 34 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4 35 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4 36 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 37 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 38 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4