0 B5R0.1 CC(C)C=NO T4930 [1,0,0,0,0,0|1,0,2]=4 1 B5R0.1 CN(C)CC=O T19099 [1,0,0,0,0,0|1,0,0]=2 2 B5R0.1 CN(C)CC=O T19100 [1,0,0,0,0,0|1,0,0]=2 3 B5R0.1 C[C@@H](CCO)O T9257 [1,0,0,0,0,0|0,1,2]=4 4 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|0,1,2]=4 5 B5R0.2 CCCSSC T39668 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.3 CC(CCl)CCl T31230 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|1,0,0]=2 8 B5R0.3 CCC(O)C=C TN6958 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.3 OCC(O)C=O T4918 [1,0,0,0,0,0|3,0,0]=4 10 B7R0.2 CCC(C)CC(O)=O T19122 [0,1,0,0,0,0|1,0,0]=2 11 B7R0.2 CCC(O)CC(O)=O T19121 [0,1,0,0,0,0|2,0,0]=3 12 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|1,1,1]=4 13 B7R0.2 NCC(O)CC(O)=O T0028 [0,1,0,0,0,0|3,0,0]=4 14 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,1,0,0,0,0|3,0,0]=4 15 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,1,0,0,0,0|3,0,0]=4 16 B7R0.5 CC(CC=C)C(O)=O T8058 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.10 OC[C@@H](O)[C@@H](O)C=O T19828 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.10 OC[C@H](O)[C@H](O)C=O T20229 [0,1,0,0,0,0|3,0,0]=4 19 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,1,0,0|2,0,1]=4 20 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|3,0,0]=4 21 B7R1.3 CC1CCOCO1 T21291 [0,0,0,1,0,0|0,1,2]=4 22 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|0,1,1]=4 23 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|1,0,0]=3 24 B4R0.1 CC(N)CO T27792 [2,0,0,0,0,0|1,0,1]=4 25 B4R0.1 C[C@H](O)CO T12810 [2,0,0,0,0,0|0,1,1]=4 26 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|1,0,1]=4 27 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|0,0,1]=3 28 B6R0.2 CC(=O)CC([O-])=O T13528 [1,1,0,0,0,0|0,1,1]=4 29 B6R0.2 CC(=O)CC([O-])=O T4854 [1,1,0,0,0,0|0,1,1]=4 30 B6R0.2 CC(C)=CC(O)=O T5305 [1,1,0,0,0,0|0,0,2]=4 31 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|0,0,0]=2 32 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|0,0,0]=2 33 B6R0.2 CC(C)OC([S-])=S T20111 [1,1,0,0,0,0|1,1,0]=4 34 B6R0.2 CC(C)SC(N)=N T23300 [1,1,0,0,0,0|2,0,0]=4 35 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|1,0,0]=3 36 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|0,1,0]=3 37 B6R0.2 CN(C)CC(O)=O T4120 [1,1,0,0,0,0|1,0,0]=3 38 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|0,1,0]=3 39 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|0,1,0]=3 40 B6R0.4 CC(C)CCC=O T20931 [1,1,0,0,0,0|0,0,0]=2 41 B6R0.6 CCC/C=C/C=O T8099 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.9 CCN(CC)C=O T20367 [1,1,0,0,0,0|2,0,0]=4 43 B8R0.2 C(=O)([C@@H](N)[C@H](CC)C)O T0063 [0,2,0,0,0,0|1,0,0]=3 44 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,2,0,0,0,0|1,0,1]=4 45 B8R0.2 CC[C@@H](C)[C@H](C(O)=O)N T9143 [0,2,0,0,0,0|1,0,0]=3 46 B8R0.2 CC[C@@H](C)[C@H](N)C(O)=O T5219 [0,2,0,0,0,0|1,0,0]=3 47 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O T30575 [0,2,0,0,0,0|1,0,0]=3 48 B8R0.5 CCCC(C)OC(N)=O T32052 [0,2,0,0,0,0|2,0,0]=4 49 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|1,0,0]=3 50 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,2,0,0,0,0|2,0,0]=4 51 B8R0.23 CC(CC(O)=O)C(O)=O T5231 [0,2,0,0,0,0|2,0,0]=4 52 B8R0.3 OC[C@@H](O)[C@@H](O)CC=O T4818 [0,2,0,0,0,0|2,0,0]=4 53 B8R0.9 COC(C)COC(C)=O T20988 [0,2,0,0,0,0|0,1,0]=3 54 B6R1.1 C1CSCSC1 T19081 [1,0,0,1,0,0|0,1,1]=4 55 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|2,0,0]=4 56 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,1,0,0|1,1,0]=4 57 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|1,0,0]=3 58 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,1,0,0|2,0,0]=4