0 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|1,0,1]=3 1 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,1]=3 2 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 3 B5R0.1 CCSC(=N)N T22761 [1,0,0,0,0,0|3,0,0]=4 4 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|1,0,1]=3 6 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|0,0,1]=2 8 B5R0.3 O=CC(O)CO T4918 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|1,0,1]=3 10 B7R0.5 CCCC(C)C(=O)O T5685 [0,1,0,0,0,0|0,0,2]=3 11 B7R0.5 CCCC(N)C(=O)O T11054 [0,1,0,0,0,0|1,0,2]=4 12 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,1,0,0,0,0|1,0,2]=4 13 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|1,0,2]=4 14 B7R1.15 O=C1C=C([O-])C1=O T13777 [0,0,0,1,0,0|2,0,1]=4 15 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,0]=3 16 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 17 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 18 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|2,0,0]=4 19 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|2,0,0]=4 20 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|2,0,0]=4 21 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 22 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|2,0,0]=4 23 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|2,0,0]=4 24 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|2,0,0]=4 25 B4R0.1 O=CC(=O)O T16356 [2,0,0,0,0,0|2,0,0]=4 26 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|2,0,0]=4 27 B6R0.2 CC(C)=CC(=O)O T5305 [1,1,0,0,0,0|1,0,1]=4 28 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,1]=4 29 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|1,0,1]=4 30 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|1,0,1]=4 31 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|1,0,1]=4 32 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|1,0,1]=4 33 B6R0.3 CC(=O)\C(C)=N\O T2176 [1,1,0,0,0,0|2,0,0]=4 34 B6R0.3 CCC(=O)C(=O)O T5060 [1,1,0,0,0,0|1,0,0]=3 35 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,1,0,0,0,0|1,0,1]=4 36 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|1,0,1]=4 37 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|1,0,1]=4 38 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,1,0,0,0,0|1,0,1]=4 39 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.3 O=C(O)C(=O)CBr T5882 [1,1,0,0,0,0|2,0,0]=4 41 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.4 NC\C=C\C(=O)O T23414 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.4 O=C(O)\C=C\CO T23473 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.6 CC\C=C/CCO T22295 [1,1,0,0,0,0|0,0,2]=4 46 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,2,0,0,0,0|1,0,1]=4 47 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,2,0,0,0,0|2,0,0]=4 48 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,2,0,0,0,0|2,0,0]=4 49 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,2,0,0,0,0|1,0,1]=4 50 B8R0.23 C\C(=C/C(=O)O)C(=O)O T20880 [0,2,0,0,0,0|1,0,1]=4 51 B8R0.23 C\C(=C\C(=O)O)C(=O)O T4525 [0,2,0,0,0,0|1,0,1]=4 52 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 53 B8R1.1 CC1=CC=C(C=O)O1 TCP2934 [0,1,0,1,0,0|1,0,1]=4 54 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,1,0,1,0,0|2,0,0]=4 55 B8R1.18 CC1=CC(=O)C(C)O1 T22309 [0,1,0,1,0,0|1,0,0]=3 56 B8R1.3 Cc1cnc(C)cn1 T4801 [0,1,0,1,0,0|1,0,1]=4 57 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|1,0,1]=4 58 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,1,0,1,0,0|1,0,1]=4 59 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|1,0,1]=4 60 B8R1.11 CCN1CCCC1=O T13823 [0,1,0,1,0,0|1,0,1]=4