0 B6R0.1 COC(=O)CCN T8097 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.1 NNC(=O)CC#N T0704 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|2,0,0]=3 5 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|3,0,0]=4 6 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|2,0,0]=3 7 B5R0.1 NC(=O)CC#N T20453 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|3,0,0]=4 9 B5R0.1 NOCC(O)=O T29033 [1,0,0,0,0,0|2,1,0]=4 10 B5R0.1 NOCC(O)=O T5880 [1,0,0,0,0,0|2,1,0]=4 11 B5R0.2 CCCSSC T39668 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.3 CNC(=S)NC T40615 [1,0,0,0,0,0|2,1,0]=4 13 B5R0.3 OCC(S)CS T0781 [1,0,0,0,0,0|1,1,1]=4 14 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|2,0,0]=3 15 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,1,0,0,0,0|1,1,1]=4 16 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.5 CCCC(=O)C(O)=O T13484 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.10 CCC(O)C(=O)CC T20376 [0,1,0,0,0,0|1,0,0]=2 20 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,1,0,0,0,0|3,0,0]=4 21 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,1,0,0|2,0,1]=4 22 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,1,0,0|3,0,0]=4 23 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|3,0,0]=4 24 B7R1.3 NN1CCCCC1 T0533 [0,0,0,1,0,0|3,0,0]=4 25 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|2,0,0]=3 26 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,0,1,0,0|2,0,1]=4 27 B7R1.3 O=C1OCCCO1 T21150 [0,0,0,1,0,0|3,0,0]=4 28 B7R1.4 CC1OCCC1=O T8050 [0,0,0,1,0,0|2,0,0]=3 29 B7R1.4 CN1CCCC1=O T5851 [0,0,0,1,0,0|2,0,0]=3 30 B7R1.4 NC1CCSC1=O T5968 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,1,0,0|2,1,0]=4 32 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,1,0,0|3,0,0]=4 33 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,0,0,1,0,0|2,1,0]=4 34 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|0,1,1]=4 35 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|1,1,0]=4 36 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|1,1,0]=4 37 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,1,0]=4 38 B4R0.1 CSC(N)=N T22419 [2,0,0,0,0,0|2,0,0]=4 39 B4R0.1 NC(=O)CI T8897 [2,0,0,0,0,0|2,0,0]=4 40 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 41 B4R0.1 NCC(O)=O T2O2728 [2,0,0,0,0,0|1,1,0]=4 42 B4R0.1 NCC([O-])=O T4505 [2,0,0,0,0,0|1,1,0]=4 43 B4R0.1 NCC([O-])=O T4512 [2,0,0,0,0,0|1,1,0]=4 44 B4R0.1 OCC(O)=O T5985 [2,0,0,0,0,0|1,1,0]=4 45 B4R0.1 [O-]C(=O)CS T8530 [2,0,0,0,0,0|1,0,0]=3 46 B4R0.1 [O-]CC([O-])=O T2410 [2,0,0,0,0,0|1,1,0]=4 47 B4R0.2 CCNCC T31448 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.2 CCNCC T9038 [2,0,0,0,0,0|1,0,0]=3 49 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|2,0,0]=4 50 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|0,0,1]=3 51 B4R0.2 CSSSC T8034 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.2 CC(=O)CC([O-])=O T13528 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.2 CC(=O)CC([O-])=O T4854 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|2,0,0]=4 55 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|2,0,0]=4 56 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.2 CN(C)CC(O)=O T4120 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|2,0,0]=4 61 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 CCC(O)C([O-])=O T4738 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|1,1,0]=4 66 B6R0.4 COCCC(O)=O T20899 [1,1,0,0,0,0|1,1,0]=4 67 B6R0.4 CSCCC(O)=O T5285 [1,1,0,0,0,0|1,0,0]=3 68 B6R0.4 NCCCC(O)=O T0508 [1,1,0,0,0,0|2,0,0]=4 69 B6R0.6 CC/C=C\CCO T22295 [1,1,0,0,0,0|1,0,1]=4 70 B6R0.6 CCC/C=C/CO TN5162 [1,1,0,0,0,0|1,0,1]=4 71 B6R0.6 CCCCCCO TN6891 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.9 CCN(CC)C=O T20367 [1,1,0,0,0,0|1,0,0]=3 73 B6R0.9 CCN(CC)N=O T35455 [1,1,0,0,0,0|1,0,0]=3 74 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,2,0,0,0,0|1,0,0]=3 75 B8R0.5 CCOC(=O)CC(C)O T19314 [0,2,0,0,0,0|1,0,0]=3 76 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,2,0,0,0,0|2,0,0]=4 77 B8R0.5 CCOC(=O)CC([O-])=O T22328 [0,2,0,0,0,0|2,0,0]=4 78 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|1,0,0]=3 79 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|1,1,0]=4 80 B8R0.8 CCCOC(=O)C(C)=C T20387 [0,2,0,0,0,0|1,0,1]=4 81 B8R0.8 CSCCC(=O)C([O-])=O T33519 [0,2,0,0,0,0|1,0,1]=4 82 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.25 CCP(O)(=O)CCCN T22647 [0,2,0,0,0,0|2,0,0]=4 84 B8R0.30 CCCS(=O)(=O)CCC T31522 [0,2,0,0,0,0|2,0,0]=4 85 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|0,0,0]=2 86 B6R1.11 NC(=O)C1CO1 T31954 [1,0,0,1,0,0|1,1,0]=4 87 B6R1.1 C1CSCSC1 T19081 [1,0,0,1,0,0|1,0,0]=3 88 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|1,0,0]=3 89 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,1,0,0|0,1,0]=3 90 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|1,0,0]=3 91 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,1,0,1,0,0|1,0,1]=4 92 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,1,0,0|1,0,1]=4 94 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,1,0,0|1,0,0]=3 95 B8R1.5 NC1CCCNC1=O T13495 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.22 O=C1CCCCCN1 T20386 [0,1,0,1,0,0|1,0,0]=3 97 B8R1.22 O=C1NCCCCC1 T20195 [0,1,0,1,0,0|1,0,0]=3 98 B8R1.22 O=C1NCCCCC1 T32363 [0,1,0,1,0,0|1,0,0]=3