0 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|1,0,1]=3 1 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|1,0,1]=3 2 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|1,0,1]=3 3 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 4 B5R0.1 CCSC(N)=N T22761 [1,0,0,0,0,0|3,0,0]=4 5 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.3 C=CC(=O)C=C T31538 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|0,0,1]=2 10 B5R0.3 CCC(O)C=C TN6958 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.3 OCC(O)C=O T4918 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,1,0,0,0,0|1,0,2]=4 13 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,1,0,0,0,0|0,0,0]=1 14 B7R0.5 CCCC(=O)C(O)=O T13484 [0,1,0,0,0,0|1,0,1]=3 15 B7R0.5 CCCC(C)C(O)=O T5685 [0,1,0,0,0,0|0,0,2]=3 16 B7R0.5 CCCC(N)C(O)=O T11054 [0,1,0,0,0,0|1,0,2]=4 17 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,1,0,0,0,0|1,0,2]=4 18 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,0,0,0,0|2,0,0]=3 19 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,0,1,0,0|3,0,0]=4 20 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|1,0,2]=4 21 B7R1.4 CC1OCCC1=O T8050 [0,0,0,1,0,0|1,0,1]=3 22 B7R1.4 CN1CCCC1=O T5851 [0,0,0,1,0,0|1,0,1]=3 23 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,0,0,1,0,0|2,0,1]=4 24 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,0]=3 25 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 26 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|1,0,1]=4 27 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|2,0,0]=4 28 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 29 B4R0.1 NC(=O)CI T8897 [2,0,0,0,0,0|2,0,0]=4 30 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 31 B4R0.1 NCC(O)=O T2O2728 [2,0,0,0,0,0|2,0,0]=4 32 B4R0.1 NCC([O-])=O T4505 [2,0,0,0,0,0|2,0,0]=4 33 B4R0.1 NCC([O-])=O T4512 [2,0,0,0,0,0|2,0,0]=4 34 B4R0.1 OC(=O)C=O T16356 [2,0,0,0,0,0|2,0,0]=4 35 B4R0.1 OC(=O)C=O T4843 [2,0,0,0,0,0|2,0,0]=4 36 B4R0.1 OCC(O)=O T5985 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.1 [O-]C(=O)CS T8530 [2,0,0,0,0,0|2,0,0]=4 38 B4R0.1 [O-]CC([O-])=O T2410 [2,0,0,0,0,0|2,0,0]=4 39 B4R0.2 CCNCC T31448 [2,0,0,0,0,0|1,0,1]=4 40 B4R0.2 CCNCC T9038 [2,0,0,0,0,0|1,0,1]=4 41 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.2 CC(C)=CC(O)=O T5305 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|1,0,1]=4 46 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|1,0,1]=4 47 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|1,0,1]=4 49 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,1,0,0,0,0|1,0,1]=4 50 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,1,0,0,0,0|1,0,1]=4 51 B6R0.3 CC(=O)C(/C)=N/O T2176 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.3 CCC(=O)C(O)=O T5060 [1,1,0,0,0,0|1,0,0]=3 53 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.3 CCC(O)C([O-])=O T4738 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.3 OC(=O)C(=O)CBr T5882 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.3 OCC(=O)C(O)=O T19365 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.4 COCCC(O)=O T20899 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.4 CSCCC(O)=O T5285 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.4 NC/C=C/C(O)=O T23414 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.4 NCCCC(O)=O T0508 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.4 OC/C=C/C(O)=O T23473 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.6 CC/C=C\CCO T22295 [1,1,0,0,0,0|0,0,2]=4 66 B6R0.6 CCC/C=C/C=O T8099 [1,1,0,0,0,0|0,0,0]=2 67 B6R0.6 CCC/C=C/CO TN5162 [1,1,0,0,0,0|0,0,2]=4 68 B6R0.9 CCN(CC)C=O T20367 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.9 CCN(CC)N=O T35455 [1,1,0,0,0,0|2,0,0]=4 70 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,2,0,0,0,0|1,0,1]=4 71 B8R0.5 CCCC(C)OC(N)=O T32052 [0,2,0,0,0,0|0,0,2]=4 72 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,2,0,0,0,0|2,0,0]=4 73 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,2,0,0,0,0|2,0,0]=4 74 B8R0.5 CCOC(=O)CC([O-])=O T22328 [0,2,0,0,0,0|2,0,0]=4 75 B8R0.23 C/C(=C/C(O)=O)C(O)=O T4525 [0,2,0,0,0,0|1,0,1]=4 76 B8R0.23 CC(=CC(=O)O)C(=O)O T20880 [0,2,0,0,0,0|1,0,1]=4 77 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,2,0,0,0,0|1,0,1]=4 78 B8R0.8 CCCCC(C)C(O)=O T8080 [0,2,0,0,0,0|0,0,2]=4 79 B8R0.8 CSCCC(=O)C([O-])=O T33519 [0,2,0,0,0,0|1,0,1]=4 80 B6R1.2 CC1=NCCN1 T21052 [1,0,0,1,0,0|2,0,0]=4 81 B6R1.2 Cc1cn[nH]c1 T0765 [1,0,0,1,0,0|2,0,0]=4 82 B6R1.2 N=C1CCCS1 T19958 [1,0,0,1,0,0|2,0,0]=4 83 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|1,0,1]=4 84 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 85 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [0,1,0,1,0,0|1,0,1]=4 86 B8R1.1 Cc1ccc(C=O)s1 T19154 [0,1,0,1,0,0|1,0,1]=4 87 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,1,0,1,0,0|2,0,0]=4 88 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,1,0,0|1,0,1]=4 89 B8R1.18 CC1=C[C@@H](O)NC1=O T32272 [0,1,0,1,0,0|1,0,0]=3 90 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,1,0,0|1,0,0]=3 91 B8R1.3 Cc1cnc(C)cn1 T4801 [0,1,0,1,0,0|1,0,1]=4 92 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,1,0,0|0,0,2]=4 93 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|1,0,1]=4 94 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|1,0,1]=4 95 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [0,1,0,1,0,0|1,0,1]=4 96 B8R1.11 C=CN1CCCC1=O T13823 [0,1,0,1,0,0|2,0,0]=4