0 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.2 CC(C)OC([S-])=S T20111 [0,0,0,0,0,0|1,1,2]=4 6 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|2,0,0]=3 14 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.1 CN(C)CC=O T19099 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CN(C)CC=O T19100 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.1 ClC(Cl)=CC=C T31434 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,0,0,0,0,0|3,0,0]=4 21 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,0,0|1,0,2]=4 23 B7R0.9 CC(=O)OP([O-])([O-])=O T5213 [0,1,0,0,0,0|3,0,0]=4 24 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,0,0,1,0,0|0,0,2]=3 25 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,1,0,0|0,0,0]=1 26 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,1,0,0|1,0,0]=2 27 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,0,0,1,0,0|2,0,1]=4 28 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|2,0,1]=4 29 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,0,0,1,0|1,0,0]=2 30 B5R0.5 CC(=O)C(O)=O T4804 [0,0,0,0,1,0|2,0,0]=3 31 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,0,0,1,0|2,0,0]=3 32 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,1,0|2,0,1]=4 33 B5R0.5 CC(O)C([O-])=O T20574 [0,0,0,0,1,0|2,0,1]=4 34 B5R0.5 CC(O)C([O-])=O T32809 [0,0,0,0,1,0|2,0,1]=4 35 B5R0.5 CC(O)C([O-])=O T5220 [0,0,0,0,1,0|2,0,1]=4 36 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,1,0|1,0,1]=3 37 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,1,0|2,0,1]=4 38 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,1,0|2,0,1]=4 39 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,1,0|2,0,1]=4 40 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,1,0|2,0,1]=4 41 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,1,0|2,0,1]=4 42 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,0,0,1,0|2,0,1]=4 43 B5R0.5 NC(=O)C([O-])=O T19831 [0,0,0,0,1,0|3,0,0]=4 44 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,1,0|2,0,1]=4 45 B5R0.5 OC(=O)C(O)=O T2O2680 [0,0,0,0,1,0|3,0,0]=4 46 B5R0.5 OC(=O)C(O)=O T5064 [0,0,0,0,1,0|3,0,0]=4 47 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,1|3,0,0]=4 48 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,1|3,0,0]=4 49 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,0]=3 50 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 51 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|1,0,1]=4 52 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|1,0,0]=3 53 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.1 OC(=O)C=O T16356 [2,0,0,0,0,0|2,0,0]=4 55 B4R0.1 OC(=O)C=O T4843 [2,0,0,0,0,0|2,0,0]=4 56 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.1 NCC(=O)O[Ru]Cl T6454 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.4 NC/C=C/C(O)=O T23414 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.4 OC(=O)CCC=C T8032 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.4 OC/C=C/C(O)=O T23473 [1,1,0,0,0,0|2,0,0]=4 64 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,1,0,0,0,1|2,0,0]=4 65 B8R0.9 COC(C)COC(C)=O T20988 [0,1,0,0,0,1|0,0,2]=4 66 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,2,0,0,0,0|2,0,0]=4 67 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|2,0,0]=4 68 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|2,0,0]=4 69 B8R1.3 Cc1cnc(C)cn1 T4801 [0,0,0,1,0,1|2,0,0]=4 70 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|0,0,2]=4 71 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [0,1,0,1,0,0|0,0,1]=3 72 B8R1.1 Cc1ccc(C=O)s1 T19154 [0,1,0,1,0,0|0,1,1]=4 73 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,1,0,1,0,0|0,0,2]=4 74 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,1,0,1,0,0|2,0,0]=4 75 B8R1.18 C=C1CC(=O)OC1=O T5321 [0,1,0,1,0,0|1,0,0]=3 76 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,1,0,0|1,0,0]=3 77 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,1,0,0|0,0,1]=3 78 B8R1.18 CN1CC(=O)NC1=N T0496 [0,1,0,1,0,0|2,0,0]=4 79 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,1,0,0|2,0,0]=4 80 B8R1.18 O=C1NC(CN1C)=O T28222 [0,1,0,1,0,0|2,0,0]=4 81 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,2|1,0,1]=4